data_mmcif_nmr-star.dic
# version date - 2019-01-25
# The majority of the following item type definitions and descriptions for units
# have been taken from the pdbx and mmCIF dictionaries.
# The NMR-STAR dictionary has been constructed to be congruent with the pdbx
# where the data being modeled are equivalent. In these cases, where possible
# identical items have been used and the definitions for these items are
# intended to be identical.
_datablock.id mmcif_nmr-star.dic
_datablock.description
;
This data block contains the NMR-STAR dictionary.
;
_dictionary.title mmcif_nmr-star.dic
_dictionary.datablock_id mmcif_nmr-star.dic
_dictionary.version 3.2.1.18
loop_
_dictionary_history.version
_dictionary_history.update
_dictionary_history.revision
3.0.6.22 2007-01-01
;
Multiple updates to tags and categories implemented.
;
3.0.9.0 2008-06-04
;
Large number of new tags implemented.
;
3.1.1.54 2013-10-13
;
Save frames for MS, EMR, and FRET added.
Spell checking on tag descriptions carried out.
Many corrections and suggestions provided by PDBj-BMRB implemented.
;
3.1.1.55 2013-10-14
;
Category groups updated.
;
3.1.1.56 2014-10-14
;
Changed category group, and item group for X-ray_instrument to Xray_instrument
;
3.1.1.98 2015-08-19
;
Added tags for FID sampling
;
3.2.1.18 ?
;
?
;
stop_
loop_
_category_group_list.id
_category_group_list.parent_id
_category_group_list.description
'inclusive_group' .
;
Categories that belong to the NMR-STAR dictionary.
;
'deposited_data_files'
'inclusive_group'
;
Categories that capture information about the data files that are uploaded for depositions.
;
'entry_interview'
'inclusive_group'
;
Categories that record an overview of the information to be deposited by an author.
;
'study_list'
'inclusive_group'
;
Categories that describe a study of a molecular system that includes data from one or more entries.
;
'entry_information'
'inclusive_group'
;
Categories that describe an entry.
;
'citations'
'inclusive_group'
;
Categories that provide bibliographic references.
;
'chem_comp'
'inclusive_group'
;
Categories that describe chemical components of entities and molecular assemblies.
;
'entity'
'inclusive_group'
;
Categories that describe the polymer and non-polymer molecules that make up a molecular assembly.
;
'assembly'
'inclusive_group'
;
Categories that describe a molecular assembly.
;
'assembly_annotation'
'inclusive_group'
;
Categories that provide annotations for a molecular assembly.
;
'assembly_subsystems'
'inclusive_group'
;
Categories that describe subsystems of a molecular assembly.
;
'natural_source'
'inclusive_group'
;
Categories that describe the organism or other body found in nature that produces a molecular entity.
;
'experimental_source'
'inclusive_group'
;
Categories that describe the system used to produce a molecular entity for scientific experiments.
;
'sample'
'inclusive_group'
;
Categories that describe the contents and other details about the samples used in scientific experiments.
;
'sample_conditions'
'inclusive_group'
;
Categories that describe the experimental conditions used in conducting individual scientific experiments.
;
'molecule_purity'
'inclusive_group'
;
Categories that describe the measured purity of the molecular entity.
;
'software'
'inclusive_group'
;
Categories that describe computer software.
;
'method'
'inclusive_group'
;
Categories that describe software or physical methods used to produce a product.
;
'Mass_spectrometer'
'inclusive_group'
;
Categories that describe a mass spectrometer.
;
'Mass_spectrometer_list'
'inclusive_group'
;
Categories that describe a list of mass spectrometers and their properties.
;
'Mass_spec_ref_compd'
'inclusive_group'
;
Categories that describe reference compounds used to calibrate mass spectral data.
;
'Chromatographic_system'
'inclusive_group'
;
Categories that describe a chromatographic system.
;
'Chromatographic_column'
'inclusive_group'
;
Categories that describe a chromatographic column.
;
'fluorescence_instrument'
'inclusive_group'
;
Categories that describe a fluorescence instrument.
;
'EMR_instrument'
'inclusive_group'
;
Categories that describe an EMR instrument.
;
'Xray_instrument'
'inclusive_group'
;
Categories that describe a X-ray instrument.
;
'NMR_spectrometer'
'inclusive_group'
;
Categories that describe an NMR spectrometer.
;
'NMR_spectrometer_list'
'inclusive_group'
;
Categories that define a list of NMR spectrometers and their properties.
;
'NMR_spectrometer_probe'
'inclusive_group'
;
Categories that describe an NMR spectrometer probe.
;
'NMR_spectrometer_expt_list'
'inclusive_group'
;
Categories that define a list of NMR spectrometer experiments.
;
'NMR_spectrometer_expt'
'inclusive_group'
;
Categories that describe an NMR spectrometer experiment in detail.
;
'NMR_spectral_processing'
'inclusive_group'
;
Categories that describe how the data from an NMR spectrometer experiment has been processed.
;
'experiment_list'
'inclusive_group'
;
Categories that describe a list of experiments.
;
'MS_expt'
'inclusive_group'
;
Categories that describe a mass spectroscopy experiment.
;
'FRET_expt'
'inclusive_group'
;
Categories that describe a fluorescence experiment.
;
'EMR_expt'
'inclusive_group'
;
Categories that describe an electron magnetic resonance experiment.
;
'SAXS_expt'
'inclusive_group'
;
Categories that describe a small angle X-ray scattering experiment.
;
'computer'
'inclusive_group'
;
Categories that describe a computer.
;
'chem_shift_reference'
'inclusive_group'
;
Categories that capture information about the compounds and parameters used to reference NMR chemical shifts.
;
'assigned_chemical_shifts'
'inclusive_group'
;
Categories that capture assigned chemical shift values and links to the samples, sample conditions, NMR experiments, and other information about how the assigned chemical shifts were derived.
;
'coupling_constants'
'inclusive_group'
;
Categories that capture coupling constant values and links to the samples, sample conditions, NMR experiments, and other information about how the coupling constants were derived.
;
'theoretical_coupling_constants'
'inclusive_group'
;
Categories that capture theoretical coupling constant values and links to the software, samples, sample conditions, NMR experiments, and other information about how the theoretical coupling constants were derived.
;
'spectral_peak_list'
'inclusive_group'
;
Categories that capture the properties of NMR spectral peaks, spectral parameters, and links to the NMR experiments and other information regarding the data.
;
'resonance_linker'
'inclusive_group'
;
Categories that describe the linking of resonances to chemical spin systems and experimental results.
;
'chem_shift_isotope_effect'
'inclusive_group'
;
Categories that capture chemical shift isotope effect values and links to the samples, sample conditions, NMR experiments, and other information about how the values were derived.
;
'chem_shift_interaction_diff'
'inclusive_group'
;
Categories that capture chemical shift deviations caused by molecular interactions and links to the samples, sample conditions, NMR experiments, and other information about how the deviation values were derived.
;
'chem_shift_anisotropy'
'inclusive_group'
;
Categories that capture chemical shift anisotropy values and links to the samples, sample conditions, NMR experiments, and other information about how the values were derived.
;
'theoretical_chem_shifts'
'inclusive_group'
;
Categories that capture theoretical chemical shift values and links to the samples, sample conditions, NMR experiments, and other information about how the values were derived.
;
'chem_shifts_calc_type'
'inclusive_group'
;
Categories that define the type of calculation used to generate a list of theoretical chemical shifts for a molecule.
;
'RDCs'
'inclusive_group'
;
Categories that capture residual dipolar coupling values and links to the samples, sample conditions, NMR experiments, and other information about how the values were derived.
;
'dipolar_couplings'
'inclusive_group'
;
Categories that capture dipolar coupling values and links to the samples, sample conditions, NMR experiments, and other information about how the values were derived.
;
'spectral_density_values'
'inclusive_group'
;
Categories that capture spectral density values and links to the samples, sample conditions, NMR experiments, and other information about how the values were derived.
;
'other_data_types'
'inclusive_group'
;
Categories that capture the values for other kinds of data not modeled in specific category groups in the dictionary and links to the samples, sample conditions, NMR experiments, and other information about how the data were derived.
;
'chemical_rates'
'inclusive_group'
;
Categories that capture chemical rate data and links to the samples, sample conditions, NMR experiments, and other information about how the data were collected and analyzed.
;
'H_exch_rates'
'inclusive_group'
;
Categories that capture hydrogen exchange rate data and links to the samples, sample conditions, NMR experiments, and other information about how the data were derived.
;
'H_exch_protection_factors'
'inclusive_group'
;
Categories that capture hydrogen exchange protection factor data and links to the samples, sample conditions, NMR experiments, and other information about how the data were derived.
;
'homonucl_NOEs'
'inclusive_group'
;
Categories that capture homonuclear NOE values and links to the samples, sample conditions, NMR experiments, and other information about how the values were derived.
;
'heteronucl_NOEs'
'inclusive_group'
;
Categories that capture heteronuclear NOE values and links to the samples, sample conditions, NMR experiments, and other information about how the values were derived.
;
'theoretical_heteronucl_NOEs'
'inclusive_group'
;
Categories that capture theoretical heteronuclear NOE values and links to the software, samples, sample conditions, NMR experiments, and other information about how the values were derived.
;
'heteronucl_T1_relaxation'
'inclusive_group'
;
Categories that capture heteronuclear T1 relaxation values and links to the samples, sample conditions, NMR experiments, and other information about how the data were derived.
;
'theoretical_heteronucl_T1_relaxation'
'inclusive_group'
;
Categories that capture theoretical heteronuclear T1 relaxation values and links to the software, samples, sample conditions, NMR experiments, and other information about how the data were derived.
;
'heteronucl_T1rho_relaxation'
'inclusive_group'
;
Categories that capture heteronuclear T1rho relaxation values and links to the samples, sample conditions, NMR experiments, and other information about how the data were derived.
;
'heteronucl_T2_relaxation'
'inclusive_group'
;
Categories that capture heteronuclear T2 relaxation values and links to the samples, sample conditions, NMR experiments, and other information about how the data were derived.
;
'theoretical_heteronucl_T2_relaxation'
'inclusive_group'
;
Categories that capture theoretical heteronuclear T2 relaxation values and links to the software, samples, sample conditions, NMR experiments, and other information about how the data were derived.
;
'auto_relaxation'
'inclusive_group'
;
Categories that capture auto relaxation data and links to the samples, sample conditions, NMR experiments, and other information about how the data were collected and analyzed.
;
'theoretical_auto_relaxation'
'inclusive_group'
;
Categories that capture theoretical auto relaxation data and links to the software, samples, sample conditions, NMR experiments, and other information about how the data were collected and analyzed.
;
'dipole_dipole_relaxation'
'inclusive_group'
;
Categories that capture dipole-dipole relaxation values and links to the samples, sample conditions, NMR experiments, and other information about how the data were derived.
;
'dipole_dipole_cross_correlations'
'inclusive_group'
;
Categories that capture dipole-dipole cross correlation data and links to the samples, sample conditions, NMR experiments, and other information about how the data were derived.
;
'theoretical_dipole_dipole_cross_correlations'
'inclusive_group'
;
Categories that capture theoretical dipole-dipole cross correlation data and links to the software, samples, sample conditions, NMR experiments, and other information about how the data were derived.
;
'dipole_CSA_cross_correlations'
'inclusive_group'
;
Categories that capture dipole-CSA cross correlation data and links to the samples, sample conditions, NMR experiments, and other information about how the data were derived.
;
'order_parameters'
'inclusive_group'
;
Categories that capture order parameter values and links to the samples, sample conditions, NMR experiments, and other information about how the data were derived.
;
'pH_titration'
'inclusive_group'
;
Categories that capture the pKa or pHmid values derived from a pH titration experiment and links to the experimental details.
;
'pH_param_list'
'inclusive_group'
;
Categories that capture the NMR spectral parameters derived from a pH titration experiment.
;
'D_H_fractionation_factors'
'inclusive_group'
;
Categories that capture deuterium-hydrogen fractionation factor values and links to the samples, sample conditions, NMR experiments, and other information about how the data were derived.
;
'binding_data'
'inclusive_group'
;
Categories that capture the binding data derived from a chemical binding experiment and links to the experimental details.
;
'binding_param_list'
'inclusive_group'
;
Categories that capture the NMR spectral parameters derived from a chemical binding experiment.
;
'deduced_secd_struct_features'
'inclusive_group'
;
Categories that capture secondary structure features deduced from experimental data, but not derived from a three-dimensional structure and links to the data used to deduce the secondary structure features.
;
'deduced_hydrogen_bonds'
'inclusive_group'
;
Categories that capture hydrogen bonds information deduced from experimental data, but not derived from a three-dimensional structure and links to the data used to deduce the hydrogen bonds.
;
'conformer_statistics'
'inclusive_group'
;
Categories that capture statistics derived from the three-dimensional conformers calculated for a biomolecule.
;
'constraint_statistics'
'inclusive_group'
;
Categories that capture statistics derived from the constraints used to calculate the three-dimension conformers for a biomolecule and the constraint violations.
;
'representative_conformer'
'inclusive_group'
;
Categories that capture the atomic coordinates for a representative conformer of a biomolecular system and links to the experimental conditions and data used to derive the conformer.
;
'conformer_family_coord_set'
'inclusive_group'
;
Categories that capture the atomic coordinates for a family of conformers for a biomolecular system and links to the experimental conditions and data used to calculate the conformer family.
;
'force_constants'
'inclusive_group'
;
Categories that describe the values for the force constants used in calculating a family of conformers for a biomolecular system.
;
'angular_order_parameters'
'inclusive_group'
;
Categories that capture a set of angular order parameters calculated from a family of conformers.
;
'tertiary_struct_elements'
'inclusive_group'
;
Categories that describe the tertiary structure elements found in the conformers calculated for a biomolecular system.
;
'structure_annotation'
'inclusive_group'
;
Categories that describe annotations derived from PDB structure entries related to the BMRB entry and extracted from an external database or calculated by BMRB.
;
'secondary_structs'
'inclusive_group'
;
Categories that describe the secondary structure elements found in the conformers calculated for a biomolecular system.
;
'bond_annotation'
'inclusive_group'
;
Categories that capture annotations for the bonds found in the conformers calculated for a biomolecular system.
;
'structure_interactions'
'inclusive_group'
;
Categories that describe the interactions between molecules in a biomolecular system that have been found through the analysis of the calculated conformers.
;
'other_struct_features'
'inclusive_group'
;
Categories that provide a means for describing other structure features not specifically defined in other category groups.
;
'tensor'
'inclusive_group'
;
Categories that describe the chemical shielding tensors for a theoretical chemical shift calculation.
;
'interatomic_distance'
'inclusive_group'
;
Categories that describe a set of interatomic distances in a molecular assembly.
;
'general_distance_constraints'
'inclusive_group'
;
Categories that capture the distance constraints in a simple table format used to calculate one or more conformers for a biomolecular system.
;
'distance_constraints'
'inclusive_group'
;
Categories that capture the distance constraints used to calculate one or more conformers for a biomolecular system.
;
'floating_chiral_stereo_assign'
'inclusive_group'
;
Categories that capture the floating chirality stereo assignments used in calculating the conformers for a biomolecular system.
;
'torsion_angle_constraints'
'inclusive_group'
;
Categories that capture the torsion angle distance constraints used to calculate one or more conformers for a biomolecular system.
;
'RDC_constraints'
'inclusive_group'
;
Categories that capture the residual dipolar coupling constraints used to calculate one or more conformers for a biomolecular system.
;
'J_three_bond_constraints'
'inclusive_group'
;
Categories that capture the three bond scalar coupling constraints used to calculate one or more conformers for a biomolecular system.
;
'CA_CB_chem_shift_constraints'
'inclusive_group'
;
Categories that capture the protein CA and CB chemical shift constraints used to calculate one or more conformers for a biomolecular system.
;
'H_chem_shift_constraints'
'inclusive_group'
;
Categories that capture the proton chemical shift constraints used to calculate one or more conformers for a biomolecular system.
;
'SAXS_constraints'
'inclusive_group'
;
Categories that capture the SAXS constraints used to calculate one or more conformers for a biomolecular system.
;
'other_constraints'
'inclusive_group'
;
Categories that capture values for other kinds of constraints not specifically defined in other category groups used to calculate one or more conformers for a biomolecular system.
;
'org_constr_file_comment'
'inclusive_group'
;
Categories that capture the comments extracted from one or more original constraint files.
;
'MS_MZ_data'
'inclusive_group'
;
Categories that capture the MZ data from a mass spectrometry experiment.
;
'MS_chromatogram'
'inclusive_group'
;
Categories that capture the data from a MS chromatogram.
;
stop_
####################
## ITEM_TYPE_LIST ##
####################
#
#
# The regular expressions defined here are not compliant
# with the POSIX 1003.2 standard as they include the
# '\n' and '\t' special characters. These regular expressions
# have been tested using the version 0.12 of Richard Stallman's
# GNU regular expression libary in POSIX mode.
#
#
# For some data items, a standard syntax is assumed. The syntax is
# described for each data item in the dictionary, but is summarized here:
#
# Names: The family name(s) followed by a comma, precedes the first
# name(s) or initial(s).
#
# Telephone numbers:
# The international code is given in brackets and any extension
# number is preceded by 'ext'.
#
# Dates: In the form yyyy-mm-dd.
#
##############################################################################
loop_
_item_type_list.code
_item_type_list.primitive_code
_item_type_list.construct
_item_type_list.detail
code char
'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*'
; code item types/single words ...
;
ucode uchar
'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*'
; code item types/single words (case insensitive) ...
;
line char
'[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*'
; char item types / multi-word items ...
;
uline uchar
'[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*'
; char item types / multi-word items (case insensitive)...
;
text char
'[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*'
; text item types / multi-line text ...
;
int numb
'-?[0-9]+'
; int item types are the subset of numbers that are the negative
or positive integers.
;
float numb
'-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?'
; int item types are the subset of numbers that are the floating
numbers.
;
name uchar
'_[_A-Za-z0-9]+\.[][_A-Za-z0-9%-]+'
; name item types take the form...
;
idname uchar
'[_A-Za-z0-9]+'
; idname item types take the form...
;
any char
'.*'
; A catch all for items that may take any form...
;
yyyy-mm-dd char
'[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9]-[0-9][0-9]'
;
Standard format for CIF dates.
;
uchar3 uchar
'[+]?[A-Za-z0-9]?[A-Za-z0-9][A-Za-z0-9]'
;
data item for 3 character codes
;
uchar1 uchar
'[+]?[A-Za-z0-9]'
;
data item for 1 character codes
;
yes_no char
'(yes)|(no)'
;
data item for boolean codes that have values of 'yes' or 'no'
;
symop char
'([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])?'
; symop item types take the form n_klm, where n refers to the
symmetry operation that is applied to the coordinates in the
ATOM_SITE category identified by _atom_site_label. It must
match a number given in _symmetry_equiv_pos_site_id.
k, l, and m refer to the translations that are subsequently
applied to the symmetry transformed coordinates to generate
the atom used. These translations (x,y,z) are related to
(k,l,m) by
k = 5 + x
l = 5 + y
m = 5 + z
By adding 5 to the translations, the use of negative numbers
is avoided.
;
atcode char
'[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*'
; Character data type for atom names ...
;
yyyy-mm-dd:hh:mm char
'[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9](-[0-9]?[0-9])?(:[0-9]?[0-9]:[0-9][0-9])?'
;
Standard format for CIF dates with optional time stamp.
;
fax uchar
'[_,.;:"&<>/\{}'`~!@#$%A-Za-z0-9*|+-]*'
; code item types/single words (case insensitive) ...
;
phone uchar
'[_,.;:"&<>/\{}'`~!@#$%A-Za-z0-9*|+-]*'
; code item types/single words (case insensitive) ...
;
email uchar
'[_,.;:"&<>/\{}'`~!@#$%A-Za-z0-9*|+-]*'
; code item types/single words (case insensitive) ...
;
int-range numb
'-?[0-9]+(--?[0-9]+)?'
; int item types are the subset of numbers that are the negative
or positive integers with optional range.
;
float-range numb
'-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?(--?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?)?'
; int item types are the subset of numbers that are the floating
numbers.
;
#
binary char
;\n--CIF-BINARY-FORMAT-SECTION--\n\
[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*\
\n--CIF-BINARY-FORMAT-SECTION----
;
; binary items are presented as MIME-like ascii-encoded
sections in an imgCIF. In a CBF, raw octet streams
are used to convey the same information.
;
# NMR-STAR additions
framecode char
'[.;:"&<>(){}'`~!$%A-Za-z0-9*|+-][_.;:"&<>(){}'`~!$%A-Za-z0-9*|+-]*'
; A value that points to a saveframe.
;
stop_
#####################
## ITEM_UNITS_LIST ##
#####################
loop_
_item_units_list.code
_item_units_list.detail
#
'metres' 'metres'
'centimetres' 'centimetres (meters * 10^( -2))'
'millimetres' 'millimetres (meters * 10^( -3))'
'nanometres' 'nanometres (meters * 10^( -9))'
'angstroms' 'angstroms (meters * 10^(-10))'
'picometres' 'picometres (meters * 10^(-12))'
'femtometres' 'femtometres (meters * 10^(-15))'
#
'reciprocal_centimetres' 'reciprocal centimetres (meters * 10^( -2)^-1)'
'reciprocal_millimetres' 'reciprocal millimetres (meters * 10^( -3)^-1)'
'reciprocal_nanometres' 'reciprocal nanometres (meters * 10^( -9)^-1)'
'reciprocal_angstroms' 'reciprocal angstroms (meters * 10^(-10)^-1)'
'reciprocal_picometres' 'reciprocal picometres (meters * 10^(-12)^-1)'
#
'nanometres_squared' 'nanometres squared (meters * 10^( -9))^2'
'angstroms_squared' 'angstroms squared (meters * 10^(-10))^2'
'8pi2_angstroms_squared' '8pi^2 * angstroms squared (meters * 10^(-10))^2'
'picometres_squared' 'picometres squared (meters * 10^(-12))^2'
#
'nanometres_cubed' 'nanometres cubed (meters * 10^( -9))^3'
'angstroms_cubed' 'angstroms cubed (meters * 10^(-10))^3'
'picometres_cubed' 'picometres cubed (meters * 10^(-12))^3'
#
'kilopascals' 'kilopascals'
'gigapascals' 'gigapascals'
#
'hours' 'hours'
'minutes' 'minutes'
'seconds' 'seconds'
'microseconds' 'microseconds'
#
'degrees' 'degrees (of arc)'
#
'degrees_per_minute' 'degrees (of arc) per minute'
#
'celsius' 'degrees (of temperature) Celsius'
'kelvins' 'degrees (of temperature) Kelvin'
#
'electrons' 'electrons'
#
'electrons_squared' 'electrons squared'
#
'electrons_per_nanometres_cubed'
; electrons per nanometres cubed (meters * 10^( -9))^3
;
'electrons_per_angstroms_cubed'
; electrons per angstroms cubed (meters * 10^(-10))^3
;
'electrons_per_picometres_cubed'
; electrons per picometres cubed (meters * 10^(-12))^3
;
'kilowatts' 'kilowatts'
'milliamperes' 'milliamperes'
'kilovolts' 'kilovolts'
#
'arbitrary'
; arbitrary system of units.
;
#
'angstroms_degrees' 'angstroms * degrees'
#
'degrees_squared' 'degrees squared'
#
'mg_per_ml' 'milliliter per milligram'
#
'ml_per_min' 'milliliter per minute'
#
'milliliters' 'liter / 1000'
#
'milligrams' 'grams / 1000'
#
'megadaltons' 'megadaltons'
'microns_squared' 'microns squared'
'microns' 'microns'
# 'millimeters' 'millimeters'
'electrons_angstrom_squared' 'electrons square angstrom'
'electron_volts' 'electron volts'
# 'mg/ml' 'mg per milliliter'
'millimolar' 'millimolar'
'megagrams_per_cubic_metre' 'megagrams per cubic metre'
'pixels_per_millimetre' 'pixels per millimetre'
'counts' 'counts'
'counts_per_photon' 'counts per photon'
#
loop_
_item_units_conversion.from_code
_item_units_conversion.to_code
_item_units_conversion.operator
_item_units_conversion.factor
###
'metres' 'centimetres' '*' 1.0E+02
'metres' 'millimetres' '*' 1.0E+03
'metres' 'nanometres' '*' 1.0E+09
'metres' 'angstroms' '*' 1.0E+10
'metres' 'picometres' '*' 1.0E+12
'metres' 'femtometres' '*' 1.0E+15
'centimetres' 'millimetres' '*' 1.0E+01
'centimetres' 'nanometres' '*' 1.0E+07
'centimetres' 'angstroms' '*' 1.0E+08
'centimetres' 'picometres' '*' 1.0E+10
'centimetres' 'femtometres' '*' 1.0E+13
#
'millimetres' 'centimetres' '*' 1.0E-01
'millimetres' 'nanometres' '*' 1.0E+06
'millimetres' 'angstroms' '*' 1.0E+07
'millimetres' 'picometres' '*' 1.0E+09
'millimetres' 'femtometres' '*' 1.0E+12
#
'nanometres' 'centimetres' '*' 1.0E-07
'nanometres' 'millimetres' '*' 1.0E-06
'nanometres' 'angstroms' '*' 1.0E+01
'nanometres' 'picometres' '*' 1.0E+03
'nanometres' 'femtometres' '*' 1.0E+06
#
'angstroms' 'centimetres' '*' 1.0E-08
'angstroms' 'millimetres' '*' 1.0E-07
'angstroms' 'nanometres' '*' 1.0E-01
'angstroms' 'picometres' '*' 1.0E+02
'angstroms' 'femtometres' '*' 1.0E+05
#
'picometres' 'centimetres' '*' 1.0E-10
'picometres' 'millimetres' '*' 1.0E-09
'picometres' 'nanometres' '*' 1.0E-03
'picometres' 'angstroms' '*' 1.0E-02
'picometres' 'femtometres' '*' 1.0E+03
#
'femtometres' 'centimetres' '*' 1.0E-13
'femtometres' 'millimetres' '*' 1.0E-12
'femtometres' 'nanometres' '*' 1.0E-06
'femtometres' 'angstroms' '*' 1.0E-05
'femtometres' 'picometres' '*' 1.0E-03
###
'reciprocal_centimetres' 'reciprocal_millimetres' '*' 1.0E-01
'reciprocal_centimetres' 'reciprocal_nanometres' '*' 1.0E-07
'reciprocal_centimetres' 'reciprocal_angstroms' '*' 1.0E-08
'reciprocal_centimetres' 'reciprocal_picometres' '*' 1.0E-10
#
'reciprocal_millimetres' 'reciprocal_centimetres' '*' 1.0E+01
'reciprocal_millimetres' 'reciprocal_nanometres' '*' 1.0E-06
'reciprocal_millimetres' 'reciprocal_angstroms' '*' 1.0E-07
'reciprocal_millimetres' 'reciprocal_picometres' '*' 1.0E-09
#
'reciprocal_nanometres' 'reciprocal_centimetres' '*' 1.0E+07
'reciprocal_nanometres' 'reciprocal_millimetres' '*' 1.0E+06
'reciprocal_nanometres' 'reciprocal_angstroms' '*' 1.0E-01
'reciprocal_nanometres' 'reciprocal_picometres' '*' 1.0E-03
#
'reciprocal_angstroms' 'reciprocal_centimetres' '*' 1.0E+08
'reciprocal_angstroms' 'reciprocal_millimetres' '*' 1.0E+07
'reciprocal_angstroms' 'reciprocal_nanometres' '*' 1.0E+01
'reciprocal_angstroms' 'reciprocal_picometres' '*' 1.0E-02
#
'reciprocal_picometres' 'reciprocal_centimetres' '*' 1.0E+10
'reciprocal_picometres' 'reciprocal_millimetres' '*' 1.0E+09
'reciprocal_picometres' 'reciprocal_nanometres' '*' 1.0E+03
'reciprocal_picometres' 'reciprocal_angstroms' '*' 1.0E+01
###
'nanometres_squared' 'angstroms_squared' '*' 1.0E+02
'nanometres_squared' 'picometres_squared' '*' 1.0E+06
#
'angstroms_squared' 'nanometres_squared' '*' 1.0E-02
'angstroms_squared' 'picometres_squared' '*' 1.0E+04
'angstroms_squared' '8pi2_angstroms_squared' '*' 78.9568
#
'picometres_squared' 'nanometres_squared' '*' 1.0E-06
'picometres_squared' 'angstroms_squared' '*' 1.0E-04
###
'nanometres_cubed' 'angstroms_cubed' '*' 1.0E+03
'nanometres_cubed' 'picometres_cubed' '*' 1.0E+09
#
'angstroms_cubed' 'nanometres_cubed' '*' 1.0E-03
'angstroms_cubed' 'picometres_cubed' '*' 1.0E+06
#
'picometres_cubed' 'nanometres_cubed' '*' 1.0E-09
'picometres_cubed' 'angstroms_cubed' '*' 1.0E-06
###
'kilopascals' 'gigapascals' '*' 1.0E-06
'gigapascals' 'kilopascals' '*' 1.0E+06
###
'hours' 'minutes' '*' 6.0E+01
'hours' 'seconds' '*' 3.6E+03
'hours' 'microseconds' '*' 3.6E+09
#
'minutes' 'hours' '/' 6.0E+01
'minutes' 'seconds' '*' 6.0E+01
'minutes' 'microseconds' '*' 6.0E+07
#
'seconds' 'hours' '/' 3.6E+03
'seconds' 'minutes' '/' 6.0E+01
'seconds' 'microseconds' '*' 1.0E+06
#
'microseconds' 'hours' '/' 3.6E+09
'microseconds' 'minutes' '/' 6.0E+07
'microseconds' 'seconds' '/' 1.0E+06
###
'celsius' 'kelvins' '-' 273.0
'kelvins' 'celsius' '+' 273.0
###
'electrons_per_nanometres_cubed'
'electrons_per_angstroms_cubed' '*' 1.0E-03
'electrons_per_nanometres_cubed'
'electrons_per_picometres_cubed' '*' 1.0E-09
#
'electrons_per_angstroms_cubed'
'electrons_per_nanometres_cubed' '*' 1.0E+03
'electrons_per_angstroms_cubed'
'electrons_per_picometres_cubed' '*' 1.0E-06
#
'electrons_per_picometres_cubed'
'electrons_per_nanometres_cubed' '*' 1.0E+09
'electrons_per_picometres_cubed'
'electrons_per_angstroms_cubed' '*' 1.0E+06
###
stop_
save_Entry_interview
_category.description
;
Items in the entry_interview category capture information from a depositor about the data that is in the entry.
;
_category.id 'Entry_interview'
_category.mandatory_code no
loop_
_category_key.name
'_Entry_interview.Entry_ID'
'_Entry_interview.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'entry_interview'
stop_
save_
save__Entry_interview.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_Entry_interview.Sf_category'
_item.category_id 'Entry_interview'
_item.mandatory_code yes
_item_type.code 'code'
loop_
_item_examples.case
;
entry_interview
;
stop_
save_
save__Entry_interview.Sf_framecode
_item_description.description
;
A code that uniquely identifies the saveframe within the entry. The code
can be a human readable identifier that defines the contents of the saveframe
(see the examples).
;
_item.name '_Entry_interview.Sf_framecode'
_item.category_id 'Entry_interview'
_item.mandatory_code yes
_item_type.code 'framecode'
loop_
_item_examples.case
;
entry_interview
;
stop_
save_
save__Entry_interview.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Entry_interview.Entry_ID'
_item.category_id 'Entry_interview'
_item.mandatory_code yes
_item_type.code 'code'
loop_
_item_examples.case
;
4567
;
stop_
save_
save__Entry_interview.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
_item.name '_Entry_interview.Sf_ID'
_item.category_id 'Entry_interview'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
34
;
stop_
save_
save__Entry_interview.ID
_item_description.description
;
Unique value identifying this saveframe of category entry_interview within
an entry.
;
_item.name '_Entry_interview.ID'
_item.category_id 'Entry_interview'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Entry_interview.PDB_deposition
_item_description.description
;
Flag indicating that atomic coordinates are being deposited.
;
_item.name '_Entry_interview.PDB_deposition'
_item.category_id 'Entry_interview'
_item.mandatory_code no
_item_type.code 'yes_no'
loop_
_item_examples.case
;
yes
;
stop_
save_
save__Entry_interview.BMRB_deposition
_item_description.description
;
Check this box, if you are depositing NMR experimental data to be archived
at the BioMagResBank. With this box checked, after clicking on the 'Save Changes'
button, you will be asked to enter additional information regarding the data
submitted. Files containing the data sets should be uploaded by filling out
the form found by clicking on the 'Deposit data files' link in the frame on the
left of the screen.
;
_item.name '_Entry_interview.BMRB_deposition'
_item.category_id 'Entry_interview'
_item.mandatory_code no
_item_type.code 'yes_no'
loop_
_item_examples.case
;
yes
;
stop_
save_
save__Entry_interview.View_mode
_item_description.description
;
The 'view mode' buttons are used to select between a view of the PDB or
the BMRB deposition requirements. The majority of the information you enter will
apply to both a PDB and a BMRB deposition. When in the PDB view mode, a deposition
can be submitted to PDB and when in the BMRB view mode, a deposition can be
submitted to BMRB.
;
_item.name '_Entry_interview.View_mode'
_item.category_id 'Entry_interview'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag yes
_item_type.code 'code'
_item_default.value 'BMRB Only'
loop_
_item_enumeration.value
_item_enumeration.detail
PDB/BMRB ?
'BMRB Only' ?
stop_
loop_
_item_examples.case
;
PDB
;
stop_
save_
save__Entry_interview.Use_previous_BMRB_entry
_item_description.description
;
A flag indicating that the PDB NMR structure deposition has been based
on chemical shift data taken from an existing BMRB entry.
;
_item.name '_Entry_interview.Use_previous_BMRB_entry'
_item.category_id 'Entry_interview'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
loop_
_item_examples.case
;
no
;
stop_
save_
save__Entry_interview.Previous_BMRB_entry_used
_item_description.description
;
The BMRB accession code for the BMRB entry with the chemical shift data
used in the determination of the deposited coordinate file.
;
_item.name '_Entry_interview.Previous_BMRB_entry_used'
_item.category_id 'Entry_interview'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
15345
;
stop_
save_
save__Entry_interview.Previous_BMRB_entry_owner
_item_description.description
;
A flag indicating that the BMRB entry from which chemical shift data was
used to determine a structure was (yes) taken from another research group or was
not (no).
;
_item.name '_Entry_interview.Previous_BMRB_entry_owner'
_item.category_id 'Entry_interview'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
loop_
_item_examples.case
;
no
;
stop_
save_
save__Entry_interview.Structural_genomics
_item_description.description
;
Flag indicating if the deposition originates from a structural genomics project.
;
_item.name '_Entry_interview.Structural_genomics'
_item.category_id 'Entry_interview'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
loop_
_item_examples.case
;
no
;
stop_
save_
save__Entry_interview.Ligands
_item_description.description
;
Flag indicating the presence of ligands, metal ions, or other small molecules
in the molecular system studied.
;
_item.name '_Entry_interview.Ligands'
_item.category_id 'Entry_interview'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
loop_
_item_examples.case
;
yes
;
stop_
save_
save__Entry_interview.Non_standard_residues
_item_description.description
;
Flag indicating the presence of non-standard residues in one or more biopolymers
in the molecular system studied.
;
_item.name '_Entry_interview.Non_standard_residues'
_item.category_id 'Entry_interview'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
loop_
_item_examples.case
;
no
;
stop_
save_
save__Entry_interview.Constraints
_item_description.description
;
Flag indicating that structural constraints are being deposited.
;
_item.name '_Entry_interview.Constraints'
_item.category_id 'Entry_interview'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
loop_
_item_examples.case
;
yes
;
stop_
save_
save__Entry_interview.Assigned_chem_shifts
_item_description.description
;
Flag indicating that assigned chemical shifts are being deposited.
;
_item.name '_Entry_interview.Assigned_chem_shifts'
_item.category_id 'Entry_interview'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
loop_
_item_examples.case
;
yes
;
stop_
save_
save__Entry_interview.Coupling_constants
_item_description.description
;
Flag indicating that scalar coupling constants are being deposited.
;
_item.name '_Entry_interview.Coupling_constants'
_item.category_id 'Entry_interview'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
loop_
_item_examples.case
;
no
;
stop_
save_
save__Entry_interview.Chem_shift_isotope_effect
_item_description.description
;
Flag indicating that chemical shift isotope data are being deposited.
;
_item.name '_Entry_interview.Chem_shift_isotope_effect'
_item.category_id 'Entry_interview'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
loop_
_item_examples.case
;
no
;
stop_
save_
save__Entry_interview.Chem_shift_perturbation
_item_description.description
;
Flag indicating that chemical shift perturbation are being deposited.
;
_item.name '_Entry_interview.Chem_shift_perturbation'
_item.category_id 'Entry_interview'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
loop_
_item_examples.case
;
no
;
stop_
save_
save__Entry_interview.Auto_relaxation
_item_description.description
;
Flag indicating that auto relaxation data are being deposited.
;
_item.name '_Entry_interview.Auto_relaxation'
_item.category_id 'Entry_interview'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
loop_
_item_examples.case
;
no
;
stop_
save_
save__Entry_interview.Tensor
_item_description.description
;
Flag indicating that tensor data are being deposited.
;
_item.name '_Entry_interview.Tensor'
_item.category_id 'Entry_interview'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
loop_
_item_examples.case
;
yes
;
stop_
save_
save__Entry_interview.Interatomic_distance
_item_description.description
;
Flag indicating that interatomic distance data are being deposited.
;
_item.name '_Entry_interview.Interatomic_distance'
_item.category_id 'Entry_interview'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
loop_
_item_examples.case
;
yes
;
stop_
save_
save__Entry_interview.Chem_shift_anisotropy
_item_description.description
;
Flag indicating that chemical shift anisotropy values are being deposited.
;
_item.name '_Entry_interview.Chem_shift_anisotropy'
_item.category_id 'Entry_interview'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
loop_
_item_examples.case
;
yes
;
stop_
save_
save__Entry_interview.Heteronucl_NOEs
_item_description.description
;
Flag indicating that heteronuclear NOEs are being deposited.
;
_item.name '_Entry_interview.Heteronucl_NOEs'
_item.category_id 'Entry_interview'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
loop_
_item_examples.case
;
yes
;
stop_
save_
save__Entry_interview.Heteronucl_T1_relaxation
_item_description.description
;
Flag indicating that heteronuclear T1 relaxation values are being deposited.
;
_item.name '_Entry_interview.Heteronucl_T1_relaxation'
_item.category_id 'Entry_interview'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
loop_
_item_examples.case
;
yes
;
stop_
save_
save__Entry_interview.Heteronucl_T2_relaxation
_item_description.description
;
Flag indicating that heteronuclear T2 relaxation values are being deposited.
;
_item.name '_Entry_interview.Heteronucl_T2_relaxation'
_item.category_id 'Entry_interview'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
loop_
_item_examples.case
;
no
;
stop_
save_
save__Entry_interview.Heteronucl_T1rho_relaxation
_item_description.description
;
Flag indicating that heteronuclear T1rho relaxation values are being deposited.
;
_item.name '_Entry_interview.Heteronucl_T1rho_relaxation'
_item.category_id 'Entry_interview'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
loop_
_item_examples.case
;
yes
;
stop_
save_
save__Entry_interview.Order_parameters
_item_description.description
;
Flag indicating that order parameter values are being deposited.
;
_item.name '_Entry_interview.Order_parameters'
_item.category_id 'Entry_interview'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
loop_
_item_examples.case
;
yes
;
stop_
save_
save__Entry_interview.Dynamics_trajectory
_item_description.description
;
Flag indicating that a molecular dynamics trajectory file is being deposited.
;
_item.name '_Entry_interview.Dynamics_trajectory'
_item.category_id 'Entry_interview'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
loop_
_item_examples.case
;
yes
;
stop_
save_
save__Entry_interview.Movie
_item_description.description
;
Flag indicating that a movie file is being deposited.
;
_item.name '_Entry_interview.Movie'
_item.category_id 'Entry_interview'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
loop_
_item_examples.case
;
yes
;
stop_
save_
save__Entry_interview.Image_file
_item_description.description
;
Flag indicating that an image file is being deposited.
;
_item.name '_Entry_interview.Image_file'
_item.category_id 'Entry_interview'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
loop_
_item_examples.case
;
no
;
stop_
save_
save__Entry_interview.Residual_dipolar_couplings
_item_description.description
;
Flag indicating that residual dipolar coupling values are being deposited.
;
_item.name '_Entry_interview.Residual_dipolar_couplings'
_item.category_id 'Entry_interview'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
loop_
_item_examples.case
;
no
;
stop_
save_
save__Entry_interview.H_exchange_rate
_item_description.description
;
Flag indicating that hydrogen exchange values are being deposited.
;
_item.name '_Entry_interview.H_exchange_rate'
_item.category_id 'Entry_interview'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
loop_
_item_examples.case
;
no
;
stop_
save_
save__Entry_interview.H_exchange_protection_factors
_item_description.description
;
Flag indicating that hydrogen exchange protection factor values are being
deposited.
;
_item.name '_Entry_interview.H_exchange_protection_factors'
_item.category_id 'Entry_interview'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
loop_
_item_examples.case
;
no
;
stop_
save_
save__Entry_interview.Chem_rate_constants
_item_description.description
;
Flag indicating that chemical rate constant values are being deposited.
;
_item.name '_Entry_interview.Chem_rate_constants'
_item.category_id 'Entry_interview'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
loop_
_item_examples.case
;
no
;
stop_
save_
save__Entry_interview.Spectral_peak_lists
_item_description.description
;
Flag indicating that spectral peak lists are being deposited.
;
_item.name '_Entry_interview.Spectral_peak_lists'
_item.category_id 'Entry_interview'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
loop_
_item_examples.case
;
no
;
stop_
save_
save__Entry_interview.Dipole_dipole_couplings
_item_description.description
;
Flag indicating that dipole-dipole coupling values are being deposited.
;
_item.name '_Entry_interview.Dipole_dipole_couplings'
_item.category_id 'Entry_interview'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
loop_
_item_examples.case
;
no
;
stop_
save_
save__Entry_interview.Quadrupolar_couplings
_item_description.description
;
Flag indicating that quadrupolar coupling values are being deposited.
;
_item.name '_Entry_interview.Quadrupolar_couplings'
_item.category_id 'Entry_interview'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
loop_
_item_examples.case
;
no
;
stop_
save_
save__Entry_interview.Homonucl_NOEs
_item_description.description
;
Flag indicating that homonuclear NOE values are being deposited.
;
_item.name '_Entry_interview.Homonucl_NOEs'
_item.category_id 'Entry_interview'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
loop_
_item_examples.case
;
no
;
stop_
save_
save__Entry_interview.Dipole_dipole_relaxation
_item_description.description
;
Flag indicating that dipole-dipole relaxation values are being deposited.
;
_item.name '_Entry_interview.Dipole_dipole_relaxation'
_item.category_id 'Entry_interview'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
loop_
_item_examples.case
;
no
;
stop_
save_
save__Entry_interview.DD_cross_correlation
_item_description.description
;
Flag indicating that cross correlation relaxation values are being deposited.
;
_item.name '_Entry_interview.DD_cross_correlation'
_item.category_id 'Entry_interview'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
loop_
_item_examples.case
;
no
;
stop_
save_
save__Entry_interview.Dipole_CSA_cross_correlation
_item_description.description
;
Flag indicating that dipole-Chemical shift anisotropy cross correlation
relaxation data are being deposited.
;
_item.name '_Entry_interview.Dipole_CSA_cross_correlation'
_item.category_id 'Entry_interview'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
loop_
_item_examples.case
;
no
;
stop_
save_
save__Entry_interview.Binding_constants
_item_description.description
;
Flag indicating that binding constant values are being deposited.
;
_item.name '_Entry_interview.Binding_constants'
_item.category_id 'Entry_interview'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
loop_
_item_examples.case
;
no
;
stop_
save_
save__Entry_interview.PKa_value_data_set
_item_description.description
;
Flag indicating that pKa values are being deposited.
;
_item.name '_Entry_interview.PKa_value_data_set'
_item.category_id 'Entry_interview'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
loop_
_item_examples.case
;
no
;
stop_
save_
save__Entry_interview.D_H_fractionation_factors
_item_description.description
;
Flag indicating that deuterium-hydrogen fractionation factor values are
being deposited.
;
_item.name '_Entry_interview.D_H_fractionation_factors'
_item.category_id 'Entry_interview'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
loop_
_item_examples.case
;
no
;
stop_
save_
save__Entry_interview.Theoretical_chem_shifts
_item_description.description
;
Flag indicating that theoretical chamical shift values are being deposited.
;
_item.name '_Entry_interview.Theoretical_chem_shifts'
_item.category_id 'Entry_interview'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
loop_
_item_examples.case
;
no
;
stop_
save_
save__Entry_interview.Theoretical_coupling_constants
_item_description.description
;
Flag indicating that theoretical coupling constant values are being deposited.
;
_item.name '_Entry_interview.Theoretical_coupling_constants'
_item.category_id 'Entry_interview'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
loop_
_item_examples.case
;
no
;
stop_
save_
save__Entry_interview.Theoretical_heteronucl_NOEs
_item_description.description
;
Flag indicating that theoretical heteronuclear NOE values are being deposited.
;
_item.name '_Entry_interview.Theoretical_heteronucl_NOEs'
_item.category_id 'Entry_interview'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
loop_
_item_examples.case
;
no
;
stop_
save_
save__Entry_interview.Theoretical_T1_relaxation
_item_description.description
;
Flag indicating that theoretical T1 (R1) values are being deposited.
;
_item.name '_Entry_interview.Theoretical_T1_relaxation'
_item.category_id 'Entry_interview'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
loop_
_item_examples.case
;
no
;
stop_
save_
save__Entry_interview.Theoretical_T2_relaxation
_item_description.description
;
Flag indicating that theoretical T2 (R2) values are being deposited.
;
_item.name '_Entry_interview.Theoretical_T2_relaxation'
_item.category_id 'Entry_interview'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
loop_
_item_examples.case
;
no
;
stop_
save_
save__Entry_interview.Theoretical_auto_relaxation
_item_description.description
;
Flag indicating that theoretical auto relaxation data are being deposited.
;
_item.name '_Entry_interview.Theoretical_auto_relaxation'
_item.category_id 'Entry_interview'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
loop_
_item_examples.case
;
no
;
stop_
save_
save__Entry_interview.Theoretical_DD_cross_correlation
_item_description.description
;
Flag indicating that theoretical cross correlation relaxation values are
being deposited.
;
_item.name '_Entry_interview.Theoretical_DD_cross_correlation'
_item.category_id 'Entry_interview'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
loop_
_item_examples.case
;
no
;
stop_
save_
save__Entry_interview.Spectral_density_values
_item_description.description
;
Flag indicating that spectral density values are being deposited.
;
_item.name '_Entry_interview.Spectral_density_values'
_item.category_id 'Entry_interview'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
loop_
_item_examples.case
;
no
;
stop_
save_
save__Entry_interview.Timedomain_data
_item_description.description
;
Flag indicating that time domain spectral data are being deposited.
;
_item.name '_Entry_interview.Timedomain_data'
_item.category_id 'Entry_interview'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
loop_
_item_examples.case
;
no
;
stop_
save_
save__Entry_interview.Secondary_structure_orientations
_item_description.description
;
Flag indicating that secondary structure orientation data are being deposited.
;
_item.name '_Entry_interview.Secondary_structure_orientations'
_item.category_id 'Entry_interview'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
loop_
_item_examples.case
;
no
;
stop_
save_
save__Entry_interview.Metabolite_coordinates
_item_description.description
;
Flag indicating that atomic coordinates for a metabolic compound are being
deposited.
;
_item.name '_Entry_interview.Metabolite_coordinates'
_item.category_id 'Entry_interview'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
loop_
_item_examples.case
;
no
;
stop_
save_
save__Entry_interview.Mass_spec_data
_item_description.description
;
Flag indicating that mass spectral data are being deposited.
;
_item.name '_Entry_interview.Mass_spec_data'
_item.category_id 'Entry_interview'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
loop_
_item_examples.case
;
no
;
stop_
save_
save__Entry_interview.Other_kind_of_data
_item_description.description
;
Flag indicating that data of a kind not listed in the selections shown
in the deposition interface are being deposited.
;
_item.name '_Entry_interview.Other_kind_of_data'
_item.category_id 'Entry_interview'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
loop_
_item_examples.case
;
no
;
stop_
save_
save_Deposited_data_files
_category.description
;
Items in the deposited_data_files category define the name and syntax for the author deposited atomic coordinate file and flags for the validation and precheck functions.
;
_category.id 'Deposited_data_files'
_category.mandatory_code no
loop_
_category_key.name
'_Deposited_data_files.Entry_ID'
'_Deposited_data_files.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'deposited_data_files'
stop_
save_
save__Deposited_data_files.Sf_category
_item_description.description
;
Category assigned to the information in the saveframe.
;
_item.name '_Deposited_data_files.Sf_category'
_item.category_id 'Deposited_data_files'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Deposited_data_files.Sf_framecode
_item_description.description
;
STAR term for the name assigned to the saveframe.
;
_item.name '_Deposited_data_files.Sf_framecode'
_item.category_id 'Deposited_data_files'
_item.mandatory_code yes
_item_type.code 'framecode'
loop_
_item_examples.case
;
deposited_data_files
;
stop_
save_
save__Deposited_data_files.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Deposited_data_files.Entry_ID'
_item.category_id 'Deposited_data_files'
_item.mandatory_code yes
_item_type.code 'code'
loop_
_item_examples.case
;
4567
;
stop_
save_
save__Deposited_data_files.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Deposited_data_files.Sf_ID' 'Deposited_data_files' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
loop_
_item_examples.case
;
4
;
stop_
save_
save__Deposited_data_files.ID
_item_description.description
;
Unique value identifying this saveframe of category deposited_data_files
within an entry.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Deposited_data_files.ID' 'Deposited_data_files' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Deposited_data_files.Atomic_coordinate_file_name
_item_description.description
;
Name for the file containing atomic coordinates uploaded to the databank.
;
_item.name '_Deposited_data_files.Atomic_coordinate_file_name'
_item.category_id 'Deposited_data_files'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
/usr/pub/data/ferredoxin.pdb
;
stop_
save_
save__Deposited_data_files.Atomic_coordinate_file_syntax
_item_description.description
;
Syntax or format for the uploaded file containing atomic coordinates.
;
_item.name '_Deposited_data_files.Atomic_coordinate_file_syntax'
_item.category_id 'Deposited_data_files'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
mmCIF ?
PDB ?
stop_
loop_
_item_examples.case
;
PDB
;
stop_
save_
save__Deposited_data_files.Constraint_file_name
_item_description.description
;
Name for the file containing structural constraints uploaded to the databank.
;
_item.name '_Deposited_data_files.Constraint_file_name'
_item.category_id 'Deposited_data_files'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
/usr/pub/data/nmr_restraints.xpl
;
stop_
save_
save__Deposited_data_files.Constraint_file_syntax
_item_description.description
;
Syntax or format for the uploaded file containing structural constraints.
;
_item.name '_Deposited_data_files.Constraint_file_syntax'
_item.category_id 'Deposited_data_files'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
ARIA ?
CNS ?
CYANA ?
DISCOVER ?
X-PLOR ?
stop_
loop_
_item_examples.case
;
X-PLOR
;
stop_
save_
save__Deposited_data_files.Precheck_flag
_item_description.description
;
Flag indicating the choice of executing a precheck on the atomic coordinate
file by the depositor.
;
_item.name '_Deposited_data_files.Precheck_flag'
_item.category_id 'Deposited_data_files'
_item.mandatory_code no
_item_type.code 'yes_no'
loop_
_item_examples.case
;
yes
;
stop_
save_
save__Deposited_data_files.Validate_flag
_item_description.description
;
Flag indicating the choice of executing a validation procedure on the atomic
coordinate file indicated by the depositor.
;
_item.name '_Deposited_data_files.Validate_flag'
_item.category_id 'Deposited_data_files'
_item.mandatory_code no
_item_type.code 'yes_no'
loop_
_item_examples.case
;
no
;
stop_
save_
save_Upload_data
_category.description
;
Items in the upload_data category define the names and syntax for author deposited files containing quantitative data or other information.
;
_category.id 'Upload_data'
_category.mandatory_code no
loop_
_category_key.name
'_Upload_data.Data_file_ID'
'_Upload_data.Entry_ID'
'_Upload_data.Deposited_data_files_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'deposited_data_files'
stop_
save_
save__Upload_data.Data_file_ID
_item_description.description
;
Unique code assigned to the file being uploaded by the depositor and that
contains data that will be incorporated into this entry.
;
_item.name '_Upload_data.Data_file_ID'
_item.category_id 'Upload_data'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
5
;
stop_
save_
save__Upload_data.Data_file_name
_item_description.description
;
The directory path and file name for the data file that is to be uploaded.
;
_item.name '_Upload_data.Data_file_name'
_item.category_id 'Upload_data'
_item.mandatory_code yes
_item_type.code 'line'
loop_
_item_examples.case
;
/usr/pub/data/bmrb_entry/t1_relaxation_1.txt
;
stop_
save_
save__Upload_data.Data_file_content_type
_item_description.description
;
Brief description of the kinds of data contained in the file.
;
_item.name '_Upload_data.Data_file_content_type'
_item.category_id 'Upload_data'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
. ?
stop_
loop_
_item_examples.case
;
T1 relaxation
;
stop_
save_
save__Upload_data.Data_file_Sf_category
_item_description.description
;
The type of data contained in the file that is to be uploaded.
;
_item.name '_Upload_data.Data_file_Sf_category'
_item.category_id 'Upload_data'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'code'
loop_
_item_enumeration.value
_item_enumeration.detail
deposited_data_files ?
entry_interview ?
study_list ?
entry_information ?
citations ?
chem_comp ?
entity ?
assembly ?
assembly_annotation ?
assembly_subsystems ?
natural_source ?
experimental_source ?
sample ?
sample_conditions ?
molecule_purity ?
software ?
method ?
chromatographic_system ?
chromatographic_column ?
NMR_spectrometer ?
NMR_spectrometer_list ?
NMR_spectrometer_probe ?
experiment_list ?
NMR_spectrometer_expt ?
NMR_spectral_processing ?
computer ?
chem_shift_reference ?
assigned_chemical_shifts ?
coupling_constants ?
theoretical_coupling_constants ?
spectral_peak_list ?
resonance_linker ?
chem_shift_isotope_effect ?
chem_shift_perturbation ?
chem_shift_anisotropy ?
theoretical_chem_shifts ?
chem_shifts_calc_type ?
RDCs ?
dipolar_couplings ?
spectral_density_values ?
other_data_types ?
chemical_rates ?
H_exch_rates ?
H_exch_protection_factors ?
homonucl_NOEs ?
heteronucl_NOEs ?
theoretical_heteronucl_NOEs ?
heteronucl_T1_relaxation ?
theoretical_heteronucl_T1_relaxation ?
heteronucl_T1rho_relaxation ?
heteronucl_T2_relaxation ?
theoretical_heteronucl_T2_relaxation ?
auto_relaxation ?
theoretical_auto_relaxation ?
dipole_dipole_relaxation ?
dipole_dipole_cross_correlations ?
theoretical_dipole_dipole_cross_correlation ?
dipole_CSA_cross_correlations ?
order_parameters ?
pH_titration ?
pH_param_list ?
D_H_fractionation_factors ?
binding_data ?
binding_param_list ?
deduced_secd_struct_features ?
deduced_hydrogen_bonds ?
conformer_statistics ?
constraint_statistics ?
representative_conformer ?
conformer_family_coord_set ?
force_constants ?
angular_order_parameters ?
tertiary_struct_elements ?
secondary_structs ?
bond_annotation ?
structure_interactions ?
other_struct_features ?
tensor ?
interatomic_distance ?
general_distance_constraints ?
distance_constraints ?
floating_chiral_stereo_assign ?
torsion_angle_constraints ?
RDC_constraints ?
J_three_bond_constraints ?
CA_CB_chem_shift_constraints ?
H_chem_shift_constraints ?
other_constraints ?
stop_
save_
save__Upload_data.Data_file_syntax
_item_description.description
;
The syntax or format of the file that is uploaded.
;
_item.name '_Upload_data.Data_file_syntax'
_item.category_id 'Upload_data'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
'NMR-STAR 3.1' ?
'NMR-STAR 2.1' ?
stop_
loop_
_item_examples.case
;
NMR-STAR v3
;
stop_
save_
save__Upload_data.Data_file_immutable_flag
_item_description.description
;
A flag used during the deposition process to indicate that an uploaded
file cannot be changed without reapplying the validation procedures.
;
_item.name '_Upload_data.Data_file_immutable_flag'
_item.category_id 'Upload_data'
_item.mandatory_code no
_item_type.code 'yes_no'
loop_
_item_examples.case
;
yes
;
stop_
save_
save__Upload_data.Sf_ID
_item_description.description
;
Pointer to '_Deposited_data_files.Sf_ID'
;
_item.name '_Upload_data.Sf_ID'
_item.category_id 'Upload_data'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
4
;
stop_
save_
save__Upload_data.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Upload_data.Entry_ID'
_item.category_id 'Upload_data'
_item.mandatory_code yes
_item_type.code 'code'
loop_
_item_examples.case
;
4567
;
stop_
save_
save__Upload_data.Deposited_data_files_ID
_item_description.description
;
Pointer to '_Deposited_data_files.ID'
;
_item.name '_Upload_data.Deposited_data_files_ID'
_item.category_id 'Upload_data'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save_Study_list
_category.description
;
Items in the study_list category define the save frame for the study description.
;
_category.id 'Study_list'
_category.mandatory_code yes
loop_
_category_key.name
'_Study_list.Entry_ID'
'_Study_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'study_list'
stop_
save_
save__Study_list.Sf_category
_item_description.description
;
Category assigned to the information in the saveframe.
;
_item.name '_Study_list.Sf_category'
_item.category_id 'Study_list'
_item.mandatory_code yes
_item_type.code 'code'
loop_
_item_examples.case
;
study
;
stop_
save_
save__Study_list.Sf_framecode
_item_description.description
;
Character string that is unique to the saveframe within the data block
defined by a specific entry. The character string names the saveframe and may be
used to reference or to point to the saveframe later in the data block.
;
_item.name '_Study_list.Sf_framecode'
_item.category_id 'Study_list'
_item.mandatory_code yes
_item_type.code 'framecode'
loop_
_item_examples.case
;
study
;
stop_
save_
save__Study_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Study_list.Entry_ID'
_item.category_id 'Study_list'
_item.mandatory_code yes
_item_type.code 'code'
loop_
_item_examples.case
;
4567
;
stop_
save_
save__Study_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Study_list.Sf_ID' 'Study_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
loop_
_item_examples.case
;
32
;
stop_
save_
save__Study_list.ID
_item_description.description
;
Unique value identifying this saveframe of category study_list within an entry.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Study_list.ID' 'Study_list' yes
'_Study.Study_list_ID' 'Study' yes
'_Study_keyword.Study_list_ID' 'Study_keyword' yes
'_Study_entry_list.Study_list_ID' 'Study_entry_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Study.Study_list_ID' '_Study_list.ID'
'_Study_keyword.Study_list_ID' '_Study_list.ID'
'_Study_entry_list.Study_list_ID' '_Study_list.ID'
stop_
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save_Study
_category.description
;
Items in the study category define the study of which the entry is a member.
;
_category.id 'Study'
_category.mandatory_code yes
loop_
_category_key.name
'_Study.ID'
'_Study.Entry_ID'
'_Study.Study_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'study_list'
stop_
save_
save__Study.ID
_item_description.description
;
Unique code that identifies a specific study.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Study.ID' 'Study' yes
'_Study_keyword.Study_ID' 'Study_keyword' yes
'_Study_entry_list.Study_ID' 'Study_entry_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Study_keyword.Study_ID' '_Study.ID'
'_Study_entry_list.Study_ID' '_Study.ID'
stop_
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Study.Name
_item_description.description
;
Descriptive name given to a 'study' where a study is a collection of entries
containing data for a set of related molecular systems or for a single molecular
system but published in more than one citation (i.e. chemical shifts in one
publication and atomic coordinates in another and relaxation studies in a third).
;
_item.name '_Study.Name'
_item.category_id 'Study'
_item.mandatory_code yes
_item_type.code 'text'
loop_
_item_examples.case
;
Investigation of cytochrome b in the molten globule state
;
stop_
save_
save__Study.Type
_item_description.description
;
A brief phrase that describes the study that was conducted. An enumerated
list of types will be provided but an author will be able to provide their own
description if none of the enumerated values are appropriate.
;
_item.name '_Study.Type'
_item.category_id 'Study'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
'Structure analysis' ?
'Mutant comparison' ?
'Interactions with different ligands' ?
'Chemical shift mapping' ?
'NMR signal assignment' ?
'Protein-protein interaction' ?
'Protein-ligand interaction' ?
'Structural and dynamics analysis' ?
'Stoichiometry problems' ?
'Dynamics analysis' ?
'pH titration' ?
stop_
loop_
_item_examples.case
;
structure study
;
stop_
save_
save__Study.Details
_item_description.description
;
Text information relevant to the study are entered as a value for this
tag. This tag is often used to include information that cannot be associated with
a specific tag in the saveframe but is important for the entry. The information
entered must supplement information already present.
;
_item.name '_Study.Details'
_item.category_id 'Study'
_item.mandatory_code no
_item_type.code 'text'
loop_
_item_examples.case
;
The data from the entries that make up this study were used to determine the structure and dynamics of ribonuclease T1.
;
stop_
save_
save__Study.Sf_ID
_item_description.description
;
Pointer to '_Study_list.Sf_ID'
;
_item.name '_Study.Sf_ID'
_item.category_id 'Study'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
32
;
stop_
save_
save__Study.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Study.Entry_ID'
_item.category_id 'Study'
_item.mandatory_code yes
_item_type.code 'code'
loop_
_item_examples.case
;
4567
;
stop_
save_
save__Study.Study_list_ID
_item_description.description
;
Pointer to '_Study_list.ID'
;
_item.name '_Study.Study_list_ID'
_item.category_id 'Study'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save_Study_keyword
_category.description
;
Items in the study_keyword category capture keywords that describe a study of a biomolecular system.
;
_category.id 'Study_keyword'
_category.mandatory_code yes
loop_
_category_key.name
'_Study_keyword.Study_ID'
'_Study_keyword.Keyword'
'_Study_keyword.Entry_ID'
'_Study_keyword.Study_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'study_list'
stop_
save_
save__Study_keyword.Study_ID
_item_description.description
;
Pointer to '_Study.ID'
;
_item.name '_Study_keyword.Study_ID'
_item.category_id 'Study_keyword'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
21
;
stop_
save_
save__Study_keyword.Keyword
_item_description.description
;
A word or brief phrase that can be used to describe or classify the study.
;
_item.name '_Study_keyword.Keyword'
_item.category_id 'Study_keyword'
_item.mandatory_code yes
_item_type.code 'line'
loop_
_item_examples.case
;
NMR structure
;
stop_
save_
save__Study_keyword.Sf_ID
_item_description.description
;
Pointer to '_Study_list.Sf_ID'
;
_item.name '_Study_keyword.Sf_ID'
_item.category_id 'Study_keyword'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
32
;
stop_
save_
save__Study_keyword.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Study_keyword.Entry_ID'
_item.category_id 'Study_keyword'
_item.mandatory_code yes
_item_type.code 'code'
loop_
_item_examples.case
;
4567
;
stop_
save_
save__Study_keyword.Study_list_ID
_item_description.description
;
Pointer to '_Study_list.ID'
;
_item.name '_Study_keyword.Study_list_ID'
_item.category_id 'Study_keyword'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save_Study_entry_list
_category.description
;
Items in the study_entry_list category define a list of entries that together represent a study of a biomolecular system.
;
_category.id 'Study_entry_list'
_category.mandatory_code yes
loop_
_category_key.name
'_Study_entry_list.Study_ID'
'_Study_entry_list.BMRB_accession_code'
'_Study_entry_list.Entry_ID'
'_Study_entry_list.Study_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'study_list'
stop_
save_
save__Study_entry_list.Study_ID
_item_description.description
;
Pointer to '_Study.ID' not within the entry but across the database.
;
_item.name '_Study_entry_list.Study_ID'
_item.category_id 'Study_entry_list'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Study_entry_list.BMRB_accession_code
_item_description.description
;
BMRB accession number for an entry that is a member of the study.
;
_item.name '_Study_entry_list.BMRB_accession_code'
_item.category_id 'Study_entry_list'
_item.mandatory_code yes
_item_type.code 'code'
loop_
_item_examples.case
;
4398
;
stop_
save_
save__Study_entry_list.BMRB_entry_description
_item_description.description
;
A keyword defining the relationship between the entry and the study.
;
_item.name '_Study_entry_list.BMRB_entry_description'
_item.category_id 'Study_entry_list'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
Assigned chemical shift entry
;
stop_
save_
save__Study_entry_list.Details
_item_description.description
;
Text providing additional information describing the relationship between
the entry and the study.
;
_item.name '_Study_entry_list.Details'
_item.category_id 'Study_entry_list'
_item.mandatory_code no
_item_type.code 'text'
loop_
_item_examples.case
;
Complete 13C 15N and 1H chemical shift assignments.
;
stop_
save_
save__Study_entry_list.Sf_ID
_item_description.description
;
Pointer to '_Study_list.Sf_ID'
;
_item.name '_Study_entry_list.Sf_ID'
_item.category_id 'Study_entry_list'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
32
;
stop_
save_
save__Study_entry_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Study_entry_list.Entry_ID'
_item.category_id 'Study_entry_list'
_item.mandatory_code yes
_item_type.code 'code'
loop_
_item_examples.case
;
4567
;
stop_
save_
save__Study_entry_list.Study_list_ID
_item_description.description
;
Pointer to '_Study_list.ID'
;
_item.name '_Study_entry_list.Study_list_ID'
_item.category_id 'Study_entry_list'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save_Entry
_category.description
;
Items in the entry category describe an entry.
;
_category.id 'Entry'
_category.mandatory_code yes
loop_
_category_key.name
'_Entry.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'entry_information'
stop_
save_
save__Entry.Sf_category
_item_description.description
;
Category assigned to the information in the saveframe.
;
_item.name '_Entry.Sf_category'
_item.category_id 'Entry'
_item.mandatory_code yes
_item_type.code 'code'
loop_
_item_examples.case
;
entry_information
;
stop_
save_
save__Entry.Sf_framecode
_item_description.description
;
STAR framecode for this saveframe. The value is defined as 'entry_information'
for the entry information saveframe in each entry.
;
_item.name '_Entry.Sf_framecode'
_item.category_id 'Entry'
_item.mandatory_code yes
_item_type.code 'framecode'
loop_
_item_examples.case
;
entry_information
;
stop_
save_
save__Entry.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Entry.Sf_ID' 'Entry' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Entry.ID
_item_description.description
;
BMRB accession number for this entry
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Entry.ID' 'Entry' yes
'_Study_list.Entry_ID' 'Study_list' yes
'_Entry_experimental_methods.Entry_ID' 'Entry_experimental_methods' yes
'_Entry_author.Entry_ID' 'Entry_author' yes
'_SG_project.Entry_ID' 'SG_project' yes
'_Entry_src.Entry_ID' 'Entry_src' yes
'_Struct_keywords.Entry_ID' 'Struct_keywords' yes
'_Data_set.Entry_ID' 'Data_set' yes
'_Datum.Entry_ID' 'Datum' yes
'_Release.Entry_ID' 'Release' yes
'_Related_entries.Entry_ID' 'Related_entries' yes
'_Matched_entries.Entry_ID' 'Matched_entries' yes
'_Auxiliary_files.Entry_ID' 'Auxiliary_files' yes
'_Citation.Entry_ID' 'Citation' yes
'_Assembly.Entry_ID' 'Assembly' yes
'_Assembly_annotation_list.Entry_ID' 'Assembly_annotation_list' yes
'_Assembly_subsystem.Entry_ID' 'Assembly_subsystem' yes
'_Entity.Entry_ID' 'Entity' yes
'_Entity_natural_src_list.Entry_ID' 'Entity_natural_src_list' yes
'_Entity_natural_src.Entry_ID' 'Entity_natural_src' yes
'_Entity_experimental_src_list.Entry_ID' 'Entity_experimental_src_list' yes
'_Chem_comp.Entry_ID' 'Chem_comp' yes
'_Chem_comp_atom.Entry_ID' 'Chem_comp_atom' yes
'_Sample.Entry_ID' 'Sample' yes
'_Sample_condition_list.Entry_ID' 'Sample_condition_list' yes
'_Entity_purity_list.Entry_ID' 'Entity_purity_list' yes
'_Software.Entry_ID' 'Software' yes
'_Method.Entry_ID' 'Method' yes
'_Mass_spec.Entry_ID' 'Mass_spec' yes
'_Mass_spectrometer_list.Entry_ID' 'Mass_spectrometer_list' yes
'_Mass_spec_ref_compd_set.Entry_ID' 'Mass_spec_ref_compd_set' yes
'_Chromatographic_system.Entry_ID' 'Chromatographic_system' yes
'_Chromatographic_column.Entry_ID' 'Chromatographic_column' yes
'_Fluorescence_instrument.Entry_ID' 'Fluorescence_instrument' yes
'_EMR_instrument.Entry_ID' 'EMR_instrument' yes
'_Xray_instrument.Entry_ID' 'Xray_instrument' yes
'_NMR_spectrometer.Entry_ID' 'NMR_spectrometer' yes
'_NMR_spectrometer_list.Entry_ID' 'NMR_spectrometer_list' yes
'_NMR_spectrometer_probe.Entry_ID' 'NMR_spectrometer_probe' yes
'_Experiment_list.Entry_ID' 'Experiment_list' yes
'_NMR_spec_expt.Entry_ID' 'NMR_spec_expt' yes
'_NMR_spectral_processing.Entry_ID' 'NMR_spectral_processing' yes
'_MS_expt.Entry_ID' 'MS_expt' yes
'_MS_expt_param.Entry_ID' 'MS_expt_param' yes
'_MS_expt_software.Entry_ID' 'MS_expt_software' yes
'_Computer.Entry_ID' 'Computer' yes
'_Chem_shift_reference.Entry_ID' 'Chem_shift_reference' yes
'_Assigned_chem_shift_list.Entry_ID' 'Assigned_chem_shift_list' yes
'_Chem_shifts_calc_type.Entry_ID' 'Chem_shifts_calc_type' yes
'_Theoretical_chem_shift_list.Entry_ID' 'Theoretical_chem_shift_list' yes
'_Theoretical_chem_shift.Entry_ID' 'Theoretical_chem_shift' yes
'_Coupling_constant_list.Entry_ID' 'Coupling_constant_list' yes
'_Theoretical_coupling_constant_list.Entry_ID' 'Theoretical_coupling_constant_list' yes
'_Spectral_peak_list.Entry_ID' 'Spectral_peak_list' yes
'_Resonance_linker_list.Entry_ID' 'Resonance_linker_list' yes
'_Resonance_assignment.Entry_ID' 'Resonance_assignment' yes
'_Chem_shift_isotope_effect_list.Entry_ID' 'Chem_shift_isotope_effect_list' yes
'_Chem_shift_perturbation_list.Entry_ID' 'Chem_shift_perturbation_list' yes
'_Chem_shift_anisotropy.Entry_ID' 'Chem_shift_anisotropy' yes
'_RDC_list.Entry_ID' 'RDC_list' yes
'_RDC_experiment.Entry_ID' 'RDC_experiment' yes
'_RDC_software.Entry_ID' 'RDC_software' yes
'_RDC.Entry_ID' 'RDC' yes
'_Dipolar_coupling_list.Entry_ID' 'Dipolar_coupling_list' yes
'_Dipolar_coupling_experiment.Entry_ID' 'Dipolar_coupling_experiment' yes
'_Dipolar_coupling_software.Entry_ID' 'Dipolar_coupling_software' yes
'_Dipolar_coupling.Entry_ID' 'Dipolar_coupling' yes
'_Spectral_density_list.Entry_ID' 'Spectral_density_list' yes
'_Spectral_density_experiment.Entry_ID' 'Spectral_density_experiment' yes
'_Spectral_density_software.Entry_ID' 'Spectral_density_software' yes
'_Spectral_density.Entry_ID' 'Spectral_density' yes
'_Other_data_type_list.Entry_ID' 'Other_data_type_list' yes
'_Other_data_experiment.Entry_ID' 'Other_data_experiment' yes
'_Other_data_software.Entry_ID' 'Other_data_software' yes
'_Other_data.Entry_ID' 'Other_data' yes
'_Chemical_rate_list.Entry_ID' 'Chemical_rate_list' yes
'_Chemical_rate_experiment.Entry_ID' 'Chemical_rate_experiment' yes
'_Chemical_rate_software.Entry_ID' 'Chemical_rate_software' yes
'_Chemical_rate.Entry_ID' 'Chemical_rate' yes
'_H_exch_rate_list.Entry_ID' 'H_exch_rate_list' yes
'_H_exch_rate_experiment.Entry_ID' 'H_exch_rate_experiment' yes
'_H_exch_rate_software.Entry_ID' 'H_exch_rate_software' yes
'_H_exch_rate.Entry_ID' 'H_exch_rate' yes
'_H_exch_protection_factor_list.Entry_ID' 'H_exch_protection_factor_list' yes
'_H_exch_protection_fact_experiment.Entry_ID' 'H_exch_protection_fact_experiment' yes
'_H_exch_protection_fact_software.Entry_ID' 'H_exch_protection_fact_software' yes
'_H_exch_protection_factor.Entry_ID' 'H_exch_protection_factor' yes
'_Homonucl_NOE_list.Entry_ID' 'Homonucl_NOE_list' yes
'_Homonucl_NOE_experiment.Entry_ID' 'Homonucl_NOE_experiment' yes
'_Homonucl_NOE_software.Entry_ID' 'Homonucl_NOE_software' yes
'_Homonucl_NOE.Entry_ID' 'Homonucl_NOE' yes
'_Heteronucl_NOE_list.Entry_ID' 'Heteronucl_NOE_list' yes
'_Heteronucl_NOE_experiment.Entry_ID' 'Heteronucl_NOE_experiment' yes
'_Heteronucl_NOE_software.Entry_ID' 'Heteronucl_NOE_software' yes
'_Heteronucl_NOE.Entry_ID' 'Heteronucl_NOE' yes
'_Theoretical_heteronucl_NOE_list.Entry_ID' 'Theoretical_heteronucl_NOE_list' yes
'_Theoretical_heteronucl_NOE_experiment.Entry_ID' 'Theoretical_heteronucl_NOE_experiment' yes
'_Theoretical_heteronucl_NOE_software.Entry_ID' 'Theoretical_heteronucl_NOE_software' yes
'_Theoretical_heteronucl_NOE.Entry_ID' 'Theoretical_heteronucl_NOE' yes
'_Heteronucl_T1_list.Entry_ID' 'Heteronucl_T1_list' yes
'_Heteronucl_T1_experiment.Entry_ID' 'Heteronucl_T1_experiment' yes
'_Heteronucl_T1_software.Entry_ID' 'Heteronucl_T1_software' yes
'_T1.Entry_ID' 'T1' yes
'_Theoretical_heteronucl_T1_list.Entry_ID' 'Theoretical_heteronucl_T1_list' yes
'_Theoretical_heteronucl_T1_experiment.Entry_ID' 'Theoretical_heteronucl_T1_experiment' yes
'_Theoretical_heteronucl_T1_software.Entry_ID' 'Theoretical_heteronucl_T1_software' yes
'_Theoretical_T1.Entry_ID' 'Theoretical_T1' yes
'_Heteronucl_T1rho_list.Entry_ID' 'Heteronucl_T1rho_list' yes
'_Heteronucl_T1rho_experiment.Entry_ID' 'Heteronucl_T1rho_experiment' yes
'_Heteronucl_T1rho_software.Entry_ID' 'Heteronucl_T1rho_software' yes
'_T1rho.Entry_ID' 'T1rho' yes
'_Heteronucl_T2_list.Entry_ID' 'Heteronucl_T2_list' yes
'_Heteronucl_T2_experiment.Entry_ID' 'Heteronucl_T2_experiment' yes
'_Heteronucl_T2_software.Entry_ID' 'Heteronucl_T2_software' yes
'_T2.Entry_ID' 'T2' yes
'_Theoretical_heteronucl_T2_list.Entry_ID' 'Theoretical_heteronucl_T2_list' yes
'_Theoretical_heteronucl_T2_experiment.Entry_ID' 'Theoretical_heteronucl_T2_experiment' yes
'_Theoretical_heteronucl_T2_software.Entry_ID' 'Theoretical_heteronucl_T2_software' yes
'_Theoretical_T2.Entry_ID' 'Theoretical_T2' yes
'_Auto_relaxation_list.Entry_ID' 'Auto_relaxation_list' yes
'_Auto_relaxation_experiment.Entry_ID' 'Auto_relaxation_experiment' yes
'_Auto_relaxation_software.Entry_ID' 'Auto_relaxation_software' yes
'_Auto_relaxation.Entry_ID' 'Auto_relaxation' yes
'_Theoretical_auto_relaxation_list.Entry_ID' 'Theoretical_auto_relaxation_list' yes
'_Theoretical_auto_relaxation_experiment.Entry_ID' 'Theoretical_auto_relaxation_experiment' yes
'_Theoretical_auto_relaxation_software.Entry_ID' 'Theoretical_auto_relaxation_software' yes
'_Theoretical_auto_relaxation.Entry_ID' 'Theoretical_auto_relaxation' yes
'_Dipole_dipole_relax_list.Entry_ID' 'Dipole_dipole_relax_list' yes
'_Dipole_dipole_relax_experiment.Entry_ID' 'Dipole_dipole_relax_experiment' yes
'_Dipole_dipole_relax_software.Entry_ID' 'Dipole_dipole_relax_software' yes
'_Dipole_dipole_relax.Entry_ID' 'Dipole_dipole_relax' yes
'_Cross_correlation_DD_list.Entry_ID' 'Cross_correlation_DD_list' yes
'_Cross_correlation_DD_experiment.Entry_ID' 'Cross_correlation_DD_experiment' yes
'_Cross_correlation_DD_software.Entry_ID' 'Cross_correlation_DD_software' yes
'_Cross_correlation_DD.Entry_ID' 'Cross_correlation_DD' yes
'_Theoretical_cross_correlation_DD_list.Entry_ID' 'Theoretical_cross_correlation_DD_list' yes
'_Theoretical_cross_correlation_DD_experiment.Entry_ID' 'Theoretical_cross_correlation_DD_experiment' yes
'_Theoretical_cross_correlation_DD_software.Entry_ID' 'Theoretical_cross_correlation_DD_software' yes
'_Theoretical_cross_correlation_DD.Entry_ID' 'Theoretical_cross_correlation_DD' yes
'_Cross_correlation_D_CSA_list.Entry_ID' 'Cross_correlation_D_CSA_list' yes
'_Cross_correlation_D_CSA_experiment.Entry_ID' 'Cross_correlation_D_CSA_experiment' yes
'_Cross_correlation_D_CSA_software.Entry_ID' 'Cross_correlation_D_CSA_software' yes
'_Cross_correlation_D_CSA.Entry_ID' 'Cross_correlation_D_CSA' yes
'_Order_parameter_list.Entry_ID' 'Order_parameter_list' yes
'_Order_parameter_experiment.Entry_ID' 'Order_parameter_experiment' yes
'_Order_parameter_software.Entry_ID' 'Order_parameter_software' yes
'_Order_param.Entry_ID' 'Order_param' yes
'_PH_titration_list.Entry_ID' 'PH_titration_list' yes
'_PH_titration_experiment.Entry_ID' 'PH_titration_experiment' yes
'_PH_titration_software.Entry_ID' 'PH_titration_software' yes
'_PH_titr_result.Entry_ID' 'PH_titr_result' yes
'_PH_param_list.Entry_ID' 'PH_param_list' yes
'_PH_param.Entry_ID' 'PH_param' yes
'_D_H_fractionation_factor_list.Entry_ID' 'D_H_fractionation_factor_list' yes
'_D_H_fract_factor_experiment.Entry_ID' 'D_H_fract_factor_experiment' yes
'_D_H_fract_factor_software.Entry_ID' 'D_H_fract_factor_software' yes
'_D_H_fractionation_factor.Entry_ID' 'D_H_fractionation_factor' yes
'_Binding_value_list.Entry_ID' 'Binding_value_list' yes
'_Binding_experiment.Entry_ID' 'Binding_experiment' yes
'_Binding_software.Entry_ID' 'Binding_software' yes
'_Binding_result.Entry_ID' 'Binding_result' yes
'_Binding_partners.Entry_ID' 'Binding_partners' yes
'_Binding_param_list.Entry_ID' 'Binding_param_list' yes
'_Binding_param.Entry_ID' 'Binding_param' yes
'_Deduced_secd_struct_list.Entry_ID' 'Deduced_secd_struct_list' yes
'_Deduced_secd_struct_experiment.Entry_ID' 'Deduced_secd_struct_experiment' yes
'_Deduced_secd_struct_software.Entry_ID' 'Deduced_secd_struct_software' yes
'_Deduced_secd_struct_exptl.Entry_ID' 'Deduced_secd_struct_exptl' yes
'_Deduced_secd_struct_feature.Entry_ID' 'Deduced_secd_struct_feature' yes
'_Deduced_H_bond_list.Entry_ID' 'Deduced_H_bond_list' yes
'_Deduced_H_bond_experiment.Entry_ID' 'Deduced_H_bond_experiment' yes
'_Deduced_H_bond_software.Entry_ID' 'Deduced_H_bond_software' yes
'_Deduced_H_bond.Entry_ID' 'Deduced_H_bond' yes
'_Conformer_stat_list.Entry_ID' 'Conformer_stat_list' yes
'_Conformer_stat_list_ens.Entry_ID' 'Conformer_stat_list_ens' yes
'_Conformer_stat_list_rep.Entry_ID' 'Conformer_stat_list_rep' yes
'_Conf_stats_software.Entry_ID' 'Conf_stats_software' yes
'_Conformer_family_coord_set.Entry_ID' 'Conformer_family_coord_set' yes
'_Conformer_family_refinement.Entry_ID' 'Conformer_family_refinement' yes
'_Conformer_family_software.Entry_ID' 'Conformer_family_software' yes
'_Energetic_penalty_function.Entry_ID' 'Energetic_penalty_function' yes
'_Conformer_family_coord_set_expt.Entry_ID' 'Conformer_family_coord_set_expt' yes
'_Conf_family_coord_set_constr_list.Entry_ID' 'Conf_family_coord_set_constr_list' yes
'_Struct_image.Entry_ID' 'Struct_image' yes
'_Local_structure_quality.Entry_ID' 'Local_structure_quality' yes
'_Model_type.Entry_ID' 'Model_type' yes
'_Atom_site.Entry_ID' 'Atom_site' yes
'_Atom_sites_footnote.Entry_ID' 'Atom_sites_footnote' yes
'_Representative_conformer.Entry_ID' 'Representative_conformer' yes
'_Rep_conf_refinement.Entry_ID' 'Rep_conf_refinement' yes
'_Rep_conf_software.Entry_ID' 'Rep_conf_software' yes
'_Terminal_residue.Entry_ID' 'Terminal_residue' yes
'_Rep_conf.Entry_ID' 'Rep_conf' yes
'_Rep_coordinate_details.Entry_ID' 'Rep_coordinate_details' yes
'_Constraint_stat_list.Entry_ID' 'Constraint_stat_list' yes
'_Constraint_stat_list_ens.Entry_ID' 'Constraint_stat_list_ens' yes
'_Constraint_stat_list_rep.Entry_ID' 'Constraint_stat_list_rep' yes
'_Constraint_stats_constr_list.Entry_ID' 'Constraint_stats_constr_list' yes
'_Constraint_file.Entry_ID' 'Constraint_file' yes
'_Force_constant_list.Entry_ID' 'Force_constant_list' yes
'_Force_constant_software.Entry_ID' 'Force_constant_software' yes
'_Force_constant.Entry_ID' 'Force_constant' yes
'_Angular_order_parameter_list.Entry_ID' 'Angular_order_parameter_list' yes
'_Angular_order_param.Entry_ID' 'Angular_order_param' yes
'_Tertiary_struct_element_list.Entry_ID' 'Tertiary_struct_element_list' yes
'_Tertiary_struct_element_sel.Entry_ID' 'Tertiary_struct_element_sel' yes
'_Tertiary_struct.Entry_ID' 'Tertiary_struct' yes
'_Structure_annotation.Entry_ID' 'Structure_annotation' yes
'_Struct_anno_software.Entry_ID' 'Struct_anno_software' yes
'_Struct_classification.Entry_ID' 'Struct_classification' yes
'_Struct_anno_char.Entry_ID' 'Struct_anno_char' yes
'_Secondary_struct_list.Entry_ID' 'Secondary_struct_list' yes
'_Secondary_struct_sel.Entry_ID' 'Secondary_struct_sel' yes
'_Secondary_struct.Entry_ID' 'Secondary_struct' yes
'_Bond_annotation_list.Entry_ID' 'Bond_annotation_list' yes
'_Bond_annotation.Entry_ID' 'Bond_annotation' yes
'_Bond_observed_conformer.Entry_ID' 'Bond_observed_conformer' yes
'_Structure_interaction_list.Entry_ID' 'Structure_interaction_list' yes
'_Structure_interaction.Entry_ID' 'Structure_interaction' yes
'_Observed_conformer.Entry_ID' 'Observed_conformer' yes
'_Other_struct_feature_list.Entry_ID' 'Other_struct_feature_list' yes
'_Other_struct_feature.Entry_ID' 'Other_struct_feature' yes
'_Tensor_list.Entry_ID' 'Tensor_list' yes
'_Interatomic_distance_list.Entry_ID' 'Interatomic_distance_list' yes
'_Interatomic_dist.Entry_ID' 'Interatomic_dist' yes
'_Gen_dist_constraint_list.Entry_ID' 'Gen_dist_constraint_list' yes
'_Gen_dist_constraint_expt.Entry_ID' 'Gen_dist_constraint_expt' yes
'_Gen_dist_constraint_software.Entry_ID' 'Gen_dist_constraint_software' yes
'_Gen_dist_constraint_software_param.Entry_ID' 'Gen_dist_constraint_software_param' yes
'_Gen_dist_constraint.Entry_ID' 'Gen_dist_constraint' yes
'_Gen_dist_constraint_comment_org.Entry_ID' 'Gen_dist_constraint_comment_org' yes
'_Gen_dist_constraint_parse_err.Entry_ID' 'Gen_dist_constraint_parse_err' yes
'_Gen_dist_constraint_parse_file.Entry_ID' 'Gen_dist_constraint_parse_file' yes
'_Gen_dist_constraint_conv_err.Entry_ID' 'Gen_dist_constraint_conv_err' yes
'_Distance_constraint_list.Entry_ID' 'Distance_constraint_list' yes
'_Distance_constraint_expt.Entry_ID' 'Distance_constraint_expt' yes
'_Distance_constraint_software.Entry_ID' 'Distance_constraint_software' yes
'_Dist_constr_software_setting.Entry_ID' 'Dist_constr_software_setting' yes
'_Dist_constraint_tree.Entry_ID' 'Dist_constraint_tree' yes
'_Dist_constraint.Entry_ID' 'Dist_constraint' yes
'_Dist_constraint_value.Entry_ID' 'Dist_constraint_value' yes
'_Dist_constraint_comment_org.Entry_ID' 'Dist_constraint_comment_org' yes
'_Dist_constraint_parse_err.Entry_ID' 'Dist_constraint_parse_err' yes
'_Dist_constraint_parse_file.Entry_ID' 'Dist_constraint_parse_file' yes
'_Dist_constraint_conv_err.Entry_ID' 'Dist_constraint_conv_err' yes
'_Floating_chirality_assign.Entry_ID' 'Floating_chirality_assign' yes
'_Floating_chirality_software.Entry_ID' 'Floating_chirality_software' yes
'_Floating_chirality.Entry_ID' 'Floating_chirality' yes
'_Torsion_angle_constraint_list.Entry_ID' 'Torsion_angle_constraint_list' yes
'_Torsion_angle_constraints_expt.Entry_ID' 'Torsion_angle_constraints_expt' yes
'_Torsion_angle_constraint_software.Entry_ID' 'Torsion_angle_constraint_software' yes
'_Karplus_equation.Entry_ID' 'Karplus_equation' yes
'_Torsion_angle_constraint.Entry_ID' 'Torsion_angle_constraint' yes
'_TA_constraint_comment_org.Entry_ID' 'TA_constraint_comment_org' yes
'_TA_constraint_parse_err.Entry_ID' 'TA_constraint_parse_err' yes
'_TA_constraint_parse_file.Entry_ID' 'TA_constraint_parse_file' yes
'_TA_constraint_conv_err.Entry_ID' 'TA_constraint_conv_err' yes
'_RDC_constraint_list.Entry_ID' 'RDC_constraint_list' yes
'_RDC_constraint_expt.Entry_ID' 'RDC_constraint_expt' yes
'_RDC_constraint_software.Entry_ID' 'RDC_constraint_software' yes
'_RDC_constraint.Entry_ID' 'RDC_constraint' yes
'_RDC_constraint_comment_org.Entry_ID' 'RDC_constraint_comment_org' yes
'_RDC_constraint_parse_err.Entry_ID' 'RDC_constraint_parse_err' yes
'_RDC_constraint_parse_file.Entry_ID' 'RDC_constraint_parse_file' yes
'_RDC_constraint_conv_err.Entry_ID' 'RDC_constraint_conv_err' yes
'_J_three_bond_constraint_list.Entry_ID' 'J_three_bond_constraint_list' yes
'_J_three_bond_constraint_expt.Entry_ID' 'J_three_bond_constraint_expt' yes
'_J_three_bond_constraint_software.Entry_ID' 'J_three_bond_constraint_software' yes
'_J_three_bond_constraint.Entry_ID' 'J_three_bond_constraint' yes
'_CA_CB_constraint_list.Entry_ID' 'CA_CB_constraint_list' yes
'_CA_CB_constraint_expt.Entry_ID' 'CA_CB_constraint_expt' yes
'_CA_CB_constraint_software.Entry_ID' 'CA_CB_constraint_software' yes
'_CA_CB_constraint.Entry_ID' 'CA_CB_constraint' yes
'_H_chem_shift_constraint_list.Entry_ID' 'H_chem_shift_constraint_list' yes
'_H_chem_shift_constraint_expt.Entry_ID' 'H_chem_shift_constraint_expt' yes
'_H_chem_shift_constraint_software.Entry_ID' 'H_chem_shift_constraint_software' yes
'_H_chem_shift_constraint.Entry_ID' 'H_chem_shift_constraint' yes
'_Peak_constraint_link_list.Entry_ID' 'Peak_constraint_link_list' yes
'_Peak_constraint_link.Entry_ID' 'Peak_constraint_link' yes
'_SAXS_constraint_list.Entry_ID' 'SAXS_constraint_list' yes
'_SAXS_constraint_expt.Entry_ID' 'SAXS_constraint_expt' yes
'_SAXS_constraint_software.Entry_ID' 'SAXS_constraint_software' yes
'_SAXS_constraint.Entry_ID' 'SAXS_constraint' yes
'_Other_constraint_list.Entry_ID' 'Other_constraint_list' yes
'_Other_constraint_expt.Entry_ID' 'Other_constraint_expt' yes
'_Other_constraint_software.Entry_ID' 'Other_constraint_software' yes
'_Org_constr_file_comment.Entry_ID' 'Org_constr_file_comment' yes
'_MZ_ratio_data_list.Entry_ID' 'MZ_ratio_data_list' yes
'_MZ_ratio_experiment.Entry_ID' 'MZ_ratio_experiment' yes
'_MZ_ratio_software.Entry_ID' 'MZ_ratio_software' yes
'_MZ_ratio_spectrum_param.Entry_ID' 'MZ_ratio_spectrum_param' yes
'_MZ_precursor_ion.Entry_ID' 'MZ_precursor_ion' yes
'_MZ_precursor_ion_annotation.Entry_ID' 'MZ_precursor_ion_annotation' yes
'_MZ_product_ion.Entry_ID' 'MZ_product_ion' yes
'_MZ_product_ion_annotation.Entry_ID' 'MZ_product_ion_annotation' yes
'_MS_chromatogram_list.Entry_ID' 'MS_chromatogram_list' yes
'_MS_chromatogram_experiment.Entry_ID' 'MS_chromatogram_experiment' yes
'_MS_chromatogram_software.Entry_ID' 'MS_chromatogram_software' yes
'_MS_chromatogram_param.Entry_ID' 'MS_chromatogram_param' yes
'_MS_chromatogram_ion.Entry_ID' 'MS_chromatogram_ion' yes
'_MS_chrom_ion_annotation.Entry_ID' 'MS_chrom_ion_annotation' yes
'_Software_specific_info_list.Entry_ID' 'Software_specific_info_list' yes
'_Software_specific_info.Entry_ID' 'Software_specific_info' yes
'_Software_applied_list.Entry_ID' 'Software_applied_list' yes
'_Software_applied_methods.Entry_ID' 'Software_applied_methods' yes
'_Software_applied_history.Entry_ID' 'Software_applied_history' yes
'_History.Entry_ID' 'History' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Study_list.Entry_ID' '_Entry.ID'
'_Entry_experimental_methods.Entry_ID' '_Entry.ID'
'_Entry_author.Entry_ID' '_Entry.ID'
'_SG_project.Entry_ID' '_Entry.ID'
'_Entry_src.Entry_ID' '_Entry.ID'
'_Struct_keywords.Entry_ID' '_Entry.ID'
'_Data_set.Entry_ID' '_Entry.ID'
'_Datum.Entry_ID' '_Entry.ID'
'_Release.Entry_ID' '_Entry.ID'
'_Related_entries.Entry_ID' '_Entry.ID'
'_Matched_entries.Entry_ID' '_Entry.ID'
'_Auxiliary_files.Entry_ID' '_Entry.ID'
'_Citation.Entry_ID' '_Entry.ID'
'_Assembly.Entry_ID' '_Entry.ID'
'_Assembly_annotation_list.Entry_ID' '_Entry.ID'
'_Assembly_subsystem.Entry_ID' '_Entry.ID'
'_Entity.Entry_ID' '_Entry.ID'
'_Entity_natural_src_list.Entry_ID' '_Entry.ID'
'_Entity_natural_src.Entry_ID' '_Entry.ID'
'_Entity_experimental_src_list.Entry_ID' '_Entry.ID'
'_Chem_comp.Entry_ID' '_Entry.ID'
'_Chem_comp_atom.Entry_ID' '_Entry.ID'
'_Sample.Entry_ID' '_Entry.ID'
'_Sample_condition_list.Entry_ID' '_Entry.ID'
'_Entity_purity_list.Entry_ID' '_Entry.ID'
'_Software.Entry_ID' '_Entry.ID'
'_Method.Entry_ID' '_Entry.ID'
'_Mass_spec.Entry_ID' '_Entry.ID'
'_Mass_spectrometer_list.Entry_ID' '_Entry.ID'
'_Mass_spec_ref_compd_set.Entry_ID' '_Entry.ID'
'_Chromatographic_system.Entry_ID' '_Entry.ID'
'_Chromatographic_column.Entry_ID' '_Entry.ID'
'_Fluorescence_instrument.Entry_ID' '_Entry.ID'
'_EMR_instrument.Entry_ID' '_Entry.ID'
'_Xray_instrument.Entry_ID' '_Entry.ID'
'_NMR_spectrometer.Entry_ID' '_Entry.ID'
'_NMR_spectrometer_list.Entry_ID' '_Entry.ID'
'_NMR_spectrometer_probe.Entry_ID' '_Entry.ID'
'_Experiment_list.Entry_ID' '_Entry.ID'
'_NMR_spec_expt.Entry_ID' '_Entry.ID'
'_NMR_spectral_processing.Entry_ID' '_Entry.ID'
'_MS_expt.Entry_ID' '_Entry.ID'
'_MS_expt_param.Entry_ID' '_Entry.ID'
'_MS_expt_software.Entry_ID' '_Entry.ID'
'_Computer.Entry_ID' '_Entry.ID'
'_Chem_shift_reference.Entry_ID' '_Entry.ID'
'_Assigned_chem_shift_list.Entry_ID' '_Entry.ID'
'_Chem_shifts_calc_type.Entry_ID' '_Entry.ID'
'_Theoretical_chem_shift_list.Entry_ID' '_Entry.ID'
'_Theoretical_chem_shift.Entry_ID' '_Entry.ID'
'_Coupling_constant_list.Entry_ID' '_Entry.ID'
'_Theoretical_coupling_constant_list.Entry_ID' '_Entry.ID'
'_Spectral_peak_list.Entry_ID' '_Entry.ID'
'_Resonance_linker_list.Entry_ID' '_Entry.ID'
'_Resonance_assignment.Entry_ID' '_Entry.ID'
'_Chem_shift_isotope_effect_list.Entry_ID' '_Entry.ID'
'_Chem_shift_perturbation_list.Entry_ID' '_Entry.ID'
'_Chem_shift_anisotropy.Entry_ID' '_Entry.ID'
'_RDC_list.Entry_ID' '_Entry.ID'
'_RDC_experiment.Entry_ID' '_Entry.ID'
'_RDC_software.Entry_ID' '_Entry.ID'
'_RDC.Entry_ID' '_Entry.ID'
'_Dipolar_coupling_list.Entry_ID' '_Entry.ID'
'_Dipolar_coupling_experiment.Entry_ID' '_Entry.ID'
'_Dipolar_coupling_software.Entry_ID' '_Entry.ID'
'_Dipolar_coupling.Entry_ID' '_Entry.ID'
'_Spectral_density_list.Entry_ID' '_Entry.ID'
'_Spectral_density_experiment.Entry_ID' '_Entry.ID'
'_Spectral_density_software.Entry_ID' '_Entry.ID'
'_Spectral_density.Entry_ID' '_Entry.ID'
'_Other_data_type_list.Entry_ID' '_Entry.ID'
'_Other_data_experiment.Entry_ID' '_Entry.ID'
'_Other_data_software.Entry_ID' '_Entry.ID'
'_Other_data.Entry_ID' '_Entry.ID'
'_Chemical_rate_list.Entry_ID' '_Entry.ID'
'_Chemical_rate_experiment.Entry_ID' '_Entry.ID'
'_Chemical_rate_software.Entry_ID' '_Entry.ID'
'_Chemical_rate.Entry_ID' '_Entry.ID'
'_H_exch_rate_list.Entry_ID' '_Entry.ID'
'_H_exch_rate_experiment.Entry_ID' '_Entry.ID'
'_H_exch_rate_software.Entry_ID' '_Entry.ID'
'_H_exch_rate.Entry_ID' '_Entry.ID'
'_H_exch_protection_factor_list.Entry_ID' '_Entry.ID'
'_H_exch_protection_fact_experiment.Entry_ID' '_Entry.ID'
'_H_exch_protection_fact_software.Entry_ID' '_Entry.ID'
'_H_exch_protection_factor.Entry_ID' '_Entry.ID'
'_Homonucl_NOE_list.Entry_ID' '_Entry.ID'
'_Homonucl_NOE_experiment.Entry_ID' '_Entry.ID'
'_Homonucl_NOE_software.Entry_ID' '_Entry.ID'
'_Homonucl_NOE.Entry_ID' '_Entry.ID'
'_Heteronucl_NOE_list.Entry_ID' '_Entry.ID'
'_Heteronucl_NOE_experiment.Entry_ID' '_Entry.ID'
'_Heteronucl_NOE_software.Entry_ID' '_Entry.ID'
'_Heteronucl_NOE.Entry_ID' '_Entry.ID'
'_Theoretical_heteronucl_NOE_list.Entry_ID' '_Entry.ID'
'_Theoretical_heteronucl_NOE_experiment.Entry_ID' '_Entry.ID'
'_Theoretical_heteronucl_NOE_software.Entry_ID' '_Entry.ID'
'_Theoretical_heteronucl_NOE.Entry_ID' '_Entry.ID'
'_Heteronucl_T1_list.Entry_ID' '_Entry.ID'
'_Heteronucl_T1_experiment.Entry_ID' '_Entry.ID'
'_Heteronucl_T1_software.Entry_ID' '_Entry.ID'
'_T1.Entry_ID' '_Entry.ID'
'_Theoretical_heteronucl_T1_list.Entry_ID' '_Entry.ID'
'_Theoretical_heteronucl_T1_experiment.Entry_ID' '_Entry.ID'
'_Theoretical_heteronucl_T1_software.Entry_ID' '_Entry.ID'
'_Theoretical_T1.Entry_ID' '_Entry.ID'
'_Heteronucl_T1rho_list.Entry_ID' '_Entry.ID'
'_Heteronucl_T1rho_experiment.Entry_ID' '_Entry.ID'
'_Heteronucl_T1rho_software.Entry_ID' '_Entry.ID'
'_T1rho.Entry_ID' '_Entry.ID'
'_Heteronucl_T2_list.Entry_ID' '_Entry.ID'
'_Heteronucl_T2_experiment.Entry_ID' '_Entry.ID'
'_Heteronucl_T2_software.Entry_ID' '_Entry.ID'
'_T2.Entry_ID' '_Entry.ID'
'_Theoretical_heteronucl_T2_list.Entry_ID' '_Entry.ID'
'_Theoretical_heteronucl_T2_experiment.Entry_ID' '_Entry.ID'
'_Theoretical_heteronucl_T2_software.Entry_ID' '_Entry.ID'
'_Theoretical_T2.Entry_ID' '_Entry.ID'
'_Auto_relaxation_list.Entry_ID' '_Entry.ID'
'_Auto_relaxation_experiment.Entry_ID' '_Entry.ID'
'_Auto_relaxation_software.Entry_ID' '_Entry.ID'
'_Auto_relaxation.Entry_ID' '_Entry.ID'
'_Theoretical_auto_relaxation_list.Entry_ID' '_Entry.ID'
'_Theoretical_auto_relaxation_experiment.Entry_ID' '_Entry.ID'
'_Theoretical_auto_relaxation_software.Entry_ID' '_Entry.ID'
'_Theoretical_auto_relaxation.Entry_ID' '_Entry.ID'
'_Dipole_dipole_relax_list.Entry_ID' '_Entry.ID'
'_Dipole_dipole_relax_experiment.Entry_ID' '_Entry.ID'
'_Dipole_dipole_relax_software.Entry_ID' '_Entry.ID'
'_Dipole_dipole_relax.Entry_ID' '_Entry.ID'
'_Cross_correlation_DD_list.Entry_ID' '_Entry.ID'
'_Cross_correlation_DD_experiment.Entry_ID' '_Entry.ID'
'_Cross_correlation_DD_software.Entry_ID' '_Entry.ID'
'_Cross_correlation_DD.Entry_ID' '_Entry.ID'
'_Theoretical_cross_correlation_DD_list.Entry_ID' '_Entry.ID'
'_Theoretical_cross_correlation_DD_experiment.Entry_ID' '_Entry.ID'
'_Theoretical_cross_correlation_DD_software.Entry_ID' '_Entry.ID'
'_Theoretical_cross_correlation_DD.Entry_ID' '_Entry.ID'
'_Cross_correlation_D_CSA_list.Entry_ID' '_Entry.ID'
'_Cross_correlation_D_CSA_experiment.Entry_ID' '_Entry.ID'
'_Cross_correlation_D_CSA_software.Entry_ID' '_Entry.ID'
'_Cross_correlation_D_CSA.Entry_ID' '_Entry.ID'
'_Order_parameter_list.Entry_ID' '_Entry.ID'
'_Order_parameter_experiment.Entry_ID' '_Entry.ID'
'_Order_parameter_software.Entry_ID' '_Entry.ID'
'_Order_param.Entry_ID' '_Entry.ID'
'_PH_titration_list.Entry_ID' '_Entry.ID'
'_PH_titration_experiment.Entry_ID' '_Entry.ID'
'_PH_titration_software.Entry_ID' '_Entry.ID'
'_PH_titr_result.Entry_ID' '_Entry.ID'
'_PH_param_list.Entry_ID' '_Entry.ID'
'_PH_param.Entry_ID' '_Entry.ID'
'_D_H_fractionation_factor_list.Entry_ID' '_Entry.ID'
'_D_H_fract_factor_experiment.Entry_ID' '_Entry.ID'
'_D_H_fract_factor_software.Entry_ID' '_Entry.ID'
'_D_H_fractionation_factor.Entry_ID' '_Entry.ID'
'_Binding_value_list.Entry_ID' '_Entry.ID'
'_Binding_experiment.Entry_ID' '_Entry.ID'
'_Binding_software.Entry_ID' '_Entry.ID'
'_Binding_result.Entry_ID' '_Entry.ID'
'_Binding_partners.Entry_ID' '_Entry.ID'
'_Binding_param_list.Entry_ID' '_Entry.ID'
'_Binding_param.Entry_ID' '_Entry.ID'
'_Deduced_secd_struct_list.Entry_ID' '_Entry.ID'
'_Deduced_secd_struct_experiment.Entry_ID' '_Entry.ID'
'_Deduced_secd_struct_software.Entry_ID' '_Entry.ID'
'_Deduced_secd_struct_exptl.Entry_ID' '_Entry.ID'
'_Deduced_secd_struct_feature.Entry_ID' '_Entry.ID'
'_Deduced_H_bond_list.Entry_ID' '_Entry.ID'
'_Deduced_H_bond_experiment.Entry_ID' '_Entry.ID'
'_Deduced_H_bond_software.Entry_ID' '_Entry.ID'
'_Deduced_H_bond.Entry_ID' '_Entry.ID'
'_Conformer_stat_list.Entry_ID' '_Entry.ID'
'_Conformer_stat_list_ens.Entry_ID' '_Entry.ID'
'_Conformer_stat_list_rep.Entry_ID' '_Entry.ID'
'_Conf_stats_software.Entry_ID' '_Entry.ID'
'_Conformer_family_coord_set.Entry_ID' '_Entry.ID'
'_Conformer_family_refinement.Entry_ID' '_Entry.ID'
'_Conformer_family_software.Entry_ID' '_Entry.ID'
'_Energetic_penalty_function.Entry_ID' '_Entry.ID'
'_Conformer_family_coord_set_expt.Entry_ID' '_Entry.ID'
'_Conf_family_coord_set_constr_list.Entry_ID' '_Entry.ID'
'_Struct_image.Entry_ID' '_Entry.ID'
'_Local_structure_quality.Entry_ID' '_Entry.ID'
'_Model_type.Entry_ID' '_Entry.ID'
'_Atom_site.Entry_ID' '_Entry.ID'
'_Atom_sites_footnote.Entry_ID' '_Entry.ID'
'_Representative_conformer.Entry_ID' '_Entry.ID'
'_Rep_conf_refinement.Entry_ID' '_Entry.ID'
'_Rep_conf_software.Entry_ID' '_Entry.ID'
'_Terminal_residue.Entry_ID' '_Entry.ID'
'_Rep_conf.Entry_ID' '_Entry.ID'
'_Rep_coordinate_details.Entry_ID' '_Entry.ID'
'_Constraint_stat_list.Entry_ID' '_Entry.ID'
'_Constraint_stat_list_ens.Entry_ID' '_Entry.ID'
'_Constraint_stat_list_rep.Entry_ID' '_Entry.ID'
'_Constraint_stats_constr_list.Entry_ID' '_Entry.ID'
'_Constraint_file.Entry_ID' '_Entry.ID'
'_Force_constant_list.Entry_ID' '_Entry.ID'
'_Force_constant_software.Entry_ID' '_Entry.ID'
'_Force_constant.Entry_ID' '_Entry.ID'
'_Angular_order_parameter_list.Entry_ID' '_Entry.ID'
'_Angular_order_param.Entry_ID' '_Entry.ID'
'_Tertiary_struct_element_list.Entry_ID' '_Entry.ID'
'_Tertiary_struct_element_sel.Entry_ID' '_Entry.ID'
'_Tertiary_struct.Entry_ID' '_Entry.ID'
'_Structure_annotation.Entry_ID' '_Entry.ID'
'_Struct_anno_software.Entry_ID' '_Entry.ID'
'_Struct_classification.Entry_ID' '_Entry.ID'
'_Struct_anno_char.Entry_ID' '_Entry.ID'
'_Secondary_struct_list.Entry_ID' '_Entry.ID'
'_Secondary_struct_sel.Entry_ID' '_Entry.ID'
'_Secondary_struct.Entry_ID' '_Entry.ID'
'_Bond_annotation_list.Entry_ID' '_Entry.ID'
'_Bond_annotation.Entry_ID' '_Entry.ID'
'_Bond_observed_conformer.Entry_ID' '_Entry.ID'
'_Structure_interaction_list.Entry_ID' '_Entry.ID'
'_Structure_interaction.Entry_ID' '_Entry.ID'
'_Observed_conformer.Entry_ID' '_Entry.ID'
'_Other_struct_feature_list.Entry_ID' '_Entry.ID'
'_Other_struct_feature.Entry_ID' '_Entry.ID'
'_Tensor_list.Entry_ID' '_Entry.ID'
'_Interatomic_distance_list.Entry_ID' '_Entry.ID'
'_Interatomic_dist.Entry_ID' '_Entry.ID'
'_Gen_dist_constraint_list.Entry_ID' '_Entry.ID'
'_Gen_dist_constraint_expt.Entry_ID' '_Entry.ID'
'_Gen_dist_constraint_software.Entry_ID' '_Entry.ID'
'_Gen_dist_constraint_software_param.Entry_ID' '_Entry.ID'
'_Gen_dist_constraint.Entry_ID' '_Entry.ID'
'_Gen_dist_constraint_comment_org.Entry_ID' '_Entry.ID'
'_Gen_dist_constraint_parse_err.Entry_ID' '_Entry.ID'
'_Gen_dist_constraint_parse_file.Entry_ID' '_Entry.ID'
'_Gen_dist_constraint_conv_err.Entry_ID' '_Entry.ID'
'_Distance_constraint_list.Entry_ID' '_Entry.ID'
'_Distance_constraint_expt.Entry_ID' '_Entry.ID'
'_Distance_constraint_software.Entry_ID' '_Entry.ID'
'_Dist_constr_software_setting.Entry_ID' '_Entry.ID'
'_Dist_constraint_tree.Entry_ID' '_Entry.ID'
'_Dist_constraint.Entry_ID' '_Entry.ID'
'_Dist_constraint_value.Entry_ID' '_Entry.ID'
'_Dist_constraint_comment_org.Entry_ID' '_Entry.ID'
'_Dist_constraint_parse_err.Entry_ID' '_Entry.ID'
'_Dist_constraint_parse_file.Entry_ID' '_Entry.ID'
'_Dist_constraint_conv_err.Entry_ID' '_Entry.ID'
'_Floating_chirality_assign.Entry_ID' '_Entry.ID'
'_Floating_chirality_software.Entry_ID' '_Entry.ID'
'_Floating_chirality.Entry_ID' '_Entry.ID'
'_Torsion_angle_constraint_list.Entry_ID' '_Entry.ID'
'_Torsion_angle_constraints_expt.Entry_ID' '_Entry.ID'
'_Torsion_angle_constraint_software.Entry_ID' '_Entry.ID'
'_Karplus_equation.Entry_ID' '_Entry.ID'
'_Torsion_angle_constraint.Entry_ID' '_Entry.ID'
'_TA_constraint_comment_org.Entry_ID' '_Entry.ID'
'_TA_constraint_parse_err.Entry_ID' '_Entry.ID'
'_TA_constraint_parse_file.Entry_ID' '_Entry.ID'
'_TA_constraint_conv_err.Entry_ID' '_Entry.ID'
'_RDC_constraint_list.Entry_ID' '_Entry.ID'
'_RDC_constraint_expt.Entry_ID' '_Entry.ID'
'_RDC_constraint_software.Entry_ID' '_Entry.ID'
'_RDC_constraint.Entry_ID' '_Entry.ID'
'_RDC_constraint_comment_org.Entry_ID' '_Entry.ID'
'_RDC_constraint_parse_err.Entry_ID' '_Entry.ID'
'_RDC_constraint_parse_file.Entry_ID' '_Entry.ID'
'_RDC_constraint_conv_err.Entry_ID' '_Entry.ID'
'_J_three_bond_constraint_list.Entry_ID' '_Entry.ID'
'_J_three_bond_constraint_expt.Entry_ID' '_Entry.ID'
'_J_three_bond_constraint_software.Entry_ID' '_Entry.ID'
'_J_three_bond_constraint.Entry_ID' '_Entry.ID'
'_CA_CB_constraint_list.Entry_ID' '_Entry.ID'
'_CA_CB_constraint_expt.Entry_ID' '_Entry.ID'
'_CA_CB_constraint_software.Entry_ID' '_Entry.ID'
'_CA_CB_constraint.Entry_ID' '_Entry.ID'
'_H_chem_shift_constraint_list.Entry_ID' '_Entry.ID'
'_H_chem_shift_constraint_expt.Entry_ID' '_Entry.ID'
'_H_chem_shift_constraint_software.Entry_ID' '_Entry.ID'
'_H_chem_shift_constraint.Entry_ID' '_Entry.ID'
'_Peak_constraint_link_list.Entry_ID' '_Entry.ID'
'_Peak_constraint_link.Entry_ID' '_Entry.ID'
'_SAXS_constraint_list.Entry_ID' '_Entry.ID'
'_SAXS_constraint_expt.Entry_ID' '_Entry.ID'
'_SAXS_constraint_software.Entry_ID' '_Entry.ID'
'_SAXS_constraint.Entry_ID' '_Entry.ID'
'_Other_constraint_list.Entry_ID' '_Entry.ID'
'_Other_constraint_expt.Entry_ID' '_Entry.ID'
'_Other_constraint_software.Entry_ID' '_Entry.ID'
'_Org_constr_file_comment.Entry_ID' '_Entry.ID'
'_MZ_ratio_data_list.Entry_ID' '_Entry.ID'
'_MZ_ratio_experiment.Entry_ID' '_Entry.ID'
'_MZ_ratio_software.Entry_ID' '_Entry.ID'
'_MZ_ratio_spectrum_param.Entry_ID' '_Entry.ID'
'_MZ_precursor_ion.Entry_ID' '_Entry.ID'
'_MZ_precursor_ion_annotation.Entry_ID' '_Entry.ID'
'_MZ_product_ion.Entry_ID' '_Entry.ID'
'_MZ_product_ion_annotation.Entry_ID' '_Entry.ID'
'_MS_chromatogram_list.Entry_ID' '_Entry.ID'
'_MS_chromatogram_experiment.Entry_ID' '_Entry.ID'
'_MS_chromatogram_software.Entry_ID' '_Entry.ID'
'_MS_chromatogram_param.Entry_ID' '_Entry.ID'
'_MS_chromatogram_ion.Entry_ID' '_Entry.ID'
'_MS_chrom_ion_annotation.Entry_ID' '_Entry.ID'
'_Software_specific_info_list.Entry_ID' '_Entry.ID'
'_Software_specific_info.Entry_ID' '_Entry.ID'
'_Software_applied_list.Entry_ID' '_Entry.ID'
'_Software_applied_methods.Entry_ID' '_Entry.ID'
'_Software_applied_history.Entry_ID' '_Entry.ID'
'_History.Entry_ID' '_Entry.ID'
stop_
_item_type.code 'code'
loop_
_item_examples.case
;
4181
;
stop_
save_
save__Entry.Title
_item_description.description
;
A descriptive title for the entry. Something similar to the title of a
scientific paper.
;
_item.name '_Entry.Title'
_item.category_id 'Entry'
_item.mandatory_code yes
_item_type.code 'text'
loop_
_item_examples.case
;
Backbone 1H, 13C, and 15N Chemical Shift Assignments for Lysozyme
;
stop_
save_
save__Entry.Type
_item_description.description
;
The BMRB entry type with respect to the type of molecular system studied.
;
_item.name '_Entry.Type'
_item.category_id 'Entry'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag yes
_item_type.code 'line'
_item_default.value 'macromolecule'
loop_
_item_enumeration.value
_item_enumeration.detail
macromolecule ?
'metabolite .' ?
. ?
. ?
. ?
stop_
save_
save__Entry.Version_type
_item_description.description
;
Defines whether the current version of the entry is the original version
or an updated version.
;
_item.name '_Entry.Version_type'
_item.category_id 'Entry'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag yes
_item_type.code 'line'
_item_default.value 'original'
loop_
_item_enumeration.value
_item_enumeration.detail
original ?
update ?
obsolete ?
stop_
loop_
_item_examples.case
;
original
;
stop_
save_
save__Entry.Submission_date
_item_description.description
;
Date the entry was submitted to BMRB.
;
_item.name '_Entry.Submission_date'
_item.category_id 'Entry'
_item.mandatory_code yes
_item_type.code 'yyyy-mm-dd'
loop_
_item_examples.case
;
1999-07-03
;
stop_
save_
save__Entry.Accession_date
_item_description.description
;
Date BMRB accession number was assigned to the entry.
;
_item.name '_Entry.Accession_date'
_item.category_id 'Entry'
_item.mandatory_code yes
_item_type.code 'yyyy-mm-dd'
loop_
_item_examples.case
;
1999-07-04
;
stop_
save_
save__Entry.Last_release_date
_item_description.description
;
Date the current version of th entry was released.
;
_item.name '_Entry.Last_release_date'
_item.category_id 'Entry'
_item.mandatory_code no
_item_type.code 'yyyy-mm-dd'
loop_
_item_examples.case
;
2002-01-12
;
stop_
save_
save__Entry.Original_release_date
_item_description.description
;
Date the entry was originally released.
;
_item.name '_Entry.Original_release_date'
_item.category_id 'Entry'
_item.mandatory_code no
_item_type.code 'yyyy-mm-dd'
loop_
_item_examples.case
;
2002-03-21
;
stop_
save_
save__Entry.Origination
_item_description.description
;
The value to this tag defines who entered the original data into the database.
Entries taken from the literature and entered by BMRB staff are marked
'BMRB.' Entries supplied by authors are marked 'author' and entries taken from
the PDB will be marked 'PDB.'
;
_item.name '_Entry.Origination'
_item.category_id 'Entry'
_item.mandatory_code yes
_item_type.code 'line'
_item_default.value 'author'
loop_
_item_examples.case
;
author
;
stop_
save_
save__Entry.Format_name
_item_description.description
;
The name of the file format being used to express this data set.
;
_item.name '_Entry.Format_name'
_item.category_id 'Entry'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag yes
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
NMR-STAR 'NMR-STAR file format'
stop_
save_
save__Entry.NMR_STAR_version
_item_description.description
;
Version of NMR-STAR in which the current entry is formatted.
;
_item.name '_Entry.NMR_STAR_version'
_item.category_id 'Entry'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
_item_default.value '3.2.1.18'
loop_
_item_enumeration.value
_item_enumeration.detail
1.0 ?
2.0 ?
2.1 ?
2.1.1 ?
3.1 ?
3.0.8.59 ?
3.0.8.112 ?
3.1.1.15 ?
3.1.0.44 ?
3.1.1.1 ?
3.1.0.52 ?
3.0.9.14 ?
3.0.8.125 ?
3.1.1.16 ?
3.0.2.8 ?
3.0.8.76 ?
3.0.8.96 ?
3.0.8.78 ?
3.0.8.34 ?
3.0.8.109 ?
3.1.1.20 ?
3.0.8.120 ?
3.0.2.3 ?
3.0.9.2 ?
3.0 ?
3.1.1.24 ?
3.0.8.116 ?
3.0.8.100 ?
3.1.1.29 ?
3.1.1.19 ?
3.0.8.111 ?
3.0.2.2 ?
3.1.0.29 ?
3.1.1.14 ?
3.1.1.31 ?
3.0.8.94 ?
3.0.9.13 ?
3.1.0.41 ?
3.0.8.53 ?
3.1.1.21 ?
3.1.1.7 ?
3.1.1.40 ?
3.1.1.44 ?
3.1.1.61 ?
stop_
loop_
_item_examples.case
;
3.2.0.0
;
stop_
save_
save__Entry.Original_NMR_STAR_version
_item_description.description
;
Version of NMR-STAR in which the original entry was generated.
;
_item.name '_Entry.Original_NMR_STAR_version'
_item.category_id 'Entry'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
1.0 ?
2.0 ?
2.1 ?
2.1.1 ?
3.1 ?
3.0.8.100 ?
3.0.8.59 ?
3.0.8.58 ?
3.1.1.15 ?
3.0.8.112 ?
3.0.8.111 ?
3.0.2.8 ?
3.0.9.14 ?
3.0.8.125 ?
3.0.9.2 ?
3.0.8.96 ?
3.0.8.78 ?
3.0.8.34 ?
3.0.8.109 ?
3.0.8.120 ?
3.1.0.46 ?
3.1.1.31 ?
3.0.8.94 ?
3.1.1.21 ?
3.0.9.13 ?
3.0.8.116 ?
3.0.8.53 ?
stop_
loop_
_item_examples.case
;
1
;
stop_
save_
save__Entry.Experimental_method
_item_description.description
;
The experimental method used to gather the data in the entry is given as
the value to this tag.
;
_item.name '_Entry.Experimental_method'
_item.category_id 'Entry'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
_item_default.value 'NMR'
loop_
_item_enumeration.value
_item_enumeration.detail
NMR ?
Theoretical ?
stop_
loop_
_item_examples.case
;
NMR
;
stop_
save_
save__Entry.Experimental_method_subtype
_item_description.description
;
Enter the type of NMR method used (e.g., solution, solid-state (powder),
theoretical, etc.).
;
_item.name '_Entry.Experimental_method_subtype'
_item.category_id 'Entry'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
_item_default.value 'solution'
loop_
_item_enumeration.value
_item_enumeration.detail
solution 'Experiments using solution samples'
solid-state 'Experiments using samples in the solid-state'
theoretical 'Data derived from theoretical calculations'
stop_
loop_
_item_examples.case
;
Solution
;
stop_
save_
save__Entry.Source_data_format
_item_description.description
;
The source format for data converted to NMR-STAR populating the entry.
;
_item.name '_Entry.Source_data_format'
_item.category_id 'Entry'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Entry.Source_data_format_version
_item_description.description
;
The source format version for data converted from another format and included
in the entry.
;
_item.name '_Entry.Source_data_format_version'
_item.category_id 'Entry'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Entry.Generated_software_name
_item_description.description
;
The creator program name for this data file.
;
_item.name '_Entry.Generated_software_name'
_item.category_id 'Entry'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Entry.Generated_software_version
_item_description.description
;
The creator program version for this data file.
;
_item.name '_Entry.Generated_software_version'
_item.category_id 'Entry'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Entry.Generated_software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_Entry.Generated_software_ID'
_item.category_id 'Entry'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Entry.Generated_software_label
_item_description.description
;
Pointer to a saveframe of the category software.
;
_item.name '_Entry.Generated_software_label'
_item.category_id 'Entry'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Entry.Generated_date
_item_description.description
;
The creation date for this data set.
;
_item.name '_Entry.Generated_date'
_item.category_id 'Entry'
_item.mandatory_code no
_item_type.code 'yyyy-mm-dd'
save_
save__Entry.DOI
_item_description.description
;
The digital object identifier assigned to this document.
;
_item.name '_Entry.DOI'
_item.category_id 'Entry'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Entry.UUID
_item_description.description
;
The universal identifier for this data sert.
;
_item.name '_Entry.UUID'
_item.category_id 'Entry'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Entry.Related_coordinate_file_name
_item_description.description
;
The coordinate data file name associated with this constraint data set.
;
_item.name '_Entry.Related_coordinate_file_name'
_item.category_id 'Entry'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Entry.Dep_release_code_coordinates
_item_description.description
;
Select the status or terms to be applied for the release of the atomic
coordinate data to the public. Depositors are encourage to make their data available
to the public as quickly as possible. However, requests may be made to hold
the data for a limited period of time up to one year.
;
_item.name '_Entry.Dep_release_code_coordinates'
_item.category_id 'Entry'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag yes
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
'Release now' 'Release immediately'
'Hold for publication' 'Hold until primary citation is published'
'Hold for 4 weeks' 'Hold for 4 weeks'
'Hold for 8 weeks' 'Hold for 8 weeks'
'Hold for 6 months' 'Hold for 6 months'
'Hold for 1 year' 'Hold for 1 year'
stop_
loop_
_item_examples.case
;
RELEASE NOW
;
stop_
save_
save__Entry.Dep_release_code_nmr_constraints
_item_description.description
;
Select the status or terms to be applied for the release of the NMR constraint
data to the public. Depositors are encourage to make their data available
to the public as quickly as possible. However, requests may be made to hold the
data for a limited period of time up to one year.
;
_item.name '_Entry.Dep_release_code_nmr_constraints'
_item.category_id 'Entry'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag yes
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
'Release now' 'Release immediately'
'Hold for publication' 'Hold until primary citation is published'
'Hold for 4 weeks' 'Hold for 4 weeks'
'Hold for 8 weeks' 'Hold for 8 weeks'
'Hold for 6 months' 'Hold for 6 months'
'Hold for 1 year' 'Hold for 1 year'
stop_
loop_
_item_examples.case
;
RELEASE NOW
;
stop_
save_
save__Entry.Dep_release_code_chemical_shifts
_item_description.description
;
Select the status or terms to be applied for the release of the NMR chemical
shift data to the public. Depositors are encourage to make their data available
to the public as quickly as possible. However, requests may be made to hold
the data for a limited period of time up to one year.
;
_item.name '_Entry.Dep_release_code_chemical_shifts'
_item.category_id 'Entry'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag yes
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
'Release now' 'Release immediately'
'Hold for publication' 'Hold until primary citation is published'
'Hold for 4 weeks' 'Hold for 4 weeks'
'Hold for 8 weeks' 'Hold for 8 weeks'
'Hold for 6 months' 'Hold for 6 months'
'Hold for 1 year' 'Hold for 1 year'
stop_
loop_
_item_examples.case
;
RELEASE NOW
;
stop_
save_
save__Entry.Dep_release_code_nmr_exptl
_item_description.description
;
Select the status or terms to be applied for the release of the NMR experimental
data to the public. Depositors are encourage to make their data available
to the public as quickly as possible. However, requests may be made to hold
the data for a limited period of time up to one year.
;
_item.name '_Entry.Dep_release_code_nmr_exptl'
_item.category_id 'Entry'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag yes
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
'Release now' 'Release immediately'
'Hold for publication' 'Hold until primary citation is published'
'Hold for 4 weeks' 'Hold for 4 weeks'
'Hold for 8 weeks' 'Hold for 8 weeks'
'Hold for 6 months' 'Hold for 6 months'
'Hold for 1 year' 'Hold for 1 year'
stop_
loop_
_item_examples.case
;
RELEASE NOW
;
stop_
save_
save__Entry.Dep_release_code_sequence
_item_description.description
;
Select the status or terms to be applied for the prerelease of the sequence
information for the biopolymers to the public. Although the atomic coordinate
and other data may be placed 'on hold', immediate release of the polymer sequence
data will allow others, including the structural genomics centers, to identify
polymers that have been studied and to select other targets reducing duplicate
effort.
;
_item.name '_Entry.Dep_release_code_sequence'
_item.category_id 'Entry'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag yes
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
'Release now' 'Release sequence information in status reports immediately'
'Hold for release' ?
stop_
loop_
_item_examples.case
;
RELEASE NOW
;
stop_
save_
save__Entry.CASP_target
_item_description.description
;
Flag indicating if the deposited structure is part of a CASP, CASD, or
other project.
;
_item.name '_Entry.CASP_target'
_item.category_id 'Entry'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag yes
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
CASP ?
CASD-NMR ?
FoldIt ?
'GPCR Dock' ?
stop_
loop_
_item_examples.case
;
no
;
stop_
save_
save__Entry.Details
_item_description.description
;
An optional text description of the entry used to provide additional information
above that given as values to other items in the entry.
;
_item.name '_Entry.Details'
_item.category_id 'Entry'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Entry.Special_processing_instructions
_item_description.description
;
Author supplied instructions for the annotators to use in processing the entry.
;
_item.name '_Entry.Special_processing_instructions'
_item.category_id 'Entry'
_item.mandatory_code no
_item_type.code 'text'
loop_
_item_examples.case
;
Please include the atom nomenclature used in the deposition in the final processed entry as author atom nomenclature. These atom names have been used in the publication related to this entry.
;
stop_
save_
save__Entry.Update_BMRB_accession_code
_item_description.description
;
Accession number for a BMRB entry that the current deposition is intended
to update.
;
_item.name '_Entry.Update_BMRB_accession_code'
_item.category_id 'Entry'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
4011
;
stop_
save_
save__Entry.Replace_BMRB_accession_code
_item_description.description
;
Accession number for a BMRB entry that the current deposition is intended
to replace.
;
_item.name '_Entry.Replace_BMRB_accession_code'
_item.category_id 'Entry'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
4159
;
stop_
save_
save__Entry.Update_PDB_accession_code
_item_description.description
;
Accession number for a PDB entry that the current deposition is intended
to update.
;
_item.name '_Entry.Update_PDB_accession_code'
_item.category_id 'Entry'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
1aaa
;
stop_
save_
save__Entry.Replace_PDB_accession_code
_item_description.description
;
Accession number for a PDB entry that the current deposition is intended
to replace.
;
_item.name '_Entry.Replace_PDB_accession_code'
_item.category_id 'Entry'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
1ccc
;
stop_
save_
save__Entry.PDB_coordinate_file_version
_item_description.description
;
Format version code for the PDB coordinate file that is the source of the
PDB information included in the entry.
;
_item.name '_Entry.PDB_coordinate_file_version'
_item.category_id 'Entry'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
1ABC
;
stop_
save_
save__Entry.BMRB_update_details
_item_description.description
;
Text describing the reason for the update and the update itself.
;
_item.name '_Entry.BMRB_update_details'
_item.category_id 'Entry'
_item.mandatory_code no
_item_type.code 'text'
loop_
_item_examples.case
;
This deposition contains coupling constants and relaxation parameters that can be added to the existing entry.
;
stop_
save_
save__Entry.PDB_update_details
_item_description.description
;
Text describing the data being deposited as an update for an existing entry.
;
_item.name '_Entry.PDB_update_details'
_item.category_id 'Entry'
_item.mandatory_code no
_item_type.code 'text'
loop_
_item_examples.case
;
This deposition represents a further refinement of the previously deposited structure.
;
stop_
save_
save__Entry.Release_request
_item_description.description
;
The condition choosen by the author for the release of the entry.
;
_item.name '_Entry.Release_request'
_item.category_id 'Entry'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag yes
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
Immediately ?
'On publication' ?
'In one year' ?
'At a specific future date' ?
stop_
loop_
_item_examples.case
;
Immediate; On publication; Specific date; One year hold
;
stop_
save_
save__Entry.Release_date_request
_item_description.description
;
Date requested by the author for the release of the entry to the public.
;
_item.name '_Entry.Release_date_request'
_item.category_id 'Entry'
_item.mandatory_code no
_item_type.code 'yyyy-mm-dd'
loop_
_item_examples.case
;
1999-12-10
;
stop_
save_
save__Entry.Release_date_justification
_item_description.description
;
Text justification for the release date request.
;
_item.name '_Entry.Release_date_justification'
_item.category_id 'Entry'
_item.mandatory_code no
_item_type.code 'text'
loop_
_item_examples.case
;
Patent pending
;
stop_
save_
save__Entry.Status_code
_item_description.description
;
Code for status of file.
;
_item.name '_Entry.Status_code'
_item.category_id 'Entry'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag yes
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
REL ?
HOLD ?
REV ?
BIB ?
stop_
loop_
_item_examples.case
;
REL
;
stop_
save_
save__Entry.Recvd_deposit_form
_item_description.description
;
This code indicates whether the deposition form for an entry has been received.
;
_item.name '_Entry.Recvd_deposit_form'
_item.category_id 'Entry'
_item.mandatory_code no
_item_type.code 'yes_no'
loop_
_item_examples.case
;
yes
;
stop_
save_
save__Entry.Date_deposition_form
_item_description.description
;
The date the deposition form is received.
;
_item.name '_Entry.Date_deposition_form'
_item.category_id 'Entry'
_item.mandatory_code no
_item_type.code 'yyyy-mm-dd'
loop_
_item_examples.case
;
2004-02-29
;
stop_
save_
save__Entry.Recvd_coordinates
_item_description.description
;
This code indicates whether the coordinates for an entry have been received.
;
_item.name '_Entry.Recvd_coordinates'
_item.category_id 'Entry'
_item.mandatory_code no
_item_type.code 'yes_no'
loop_
_item_examples.case
;
yes
;
stop_
save_
save__Entry.Date_coordinates
_item_description.description
;
The date the coordinates are received.
;
_item.name '_Entry.Date_coordinates'
_item.category_id 'Entry'
_item.mandatory_code no
_item_type.code 'yyyy-mm-dd'
loop_
_item_examples.case
;
2004-02-29
;
stop_
save_
save__Entry.Recvd_nmr_constraints
_item_description.description
;
This code indicates whether the NMR constraint data for an entry have been
received.
;
_item.name '_Entry.Recvd_nmr_constraints'
_item.category_id 'Entry'
_item.mandatory_code no
_item_type.code 'yes_no'
loop_
_item_examples.case
;
yes
;
stop_
save_
save__Entry.Date_nmr_constraints
_item_description.description
;
The date the NMR constraints are received.
;
_item.name '_Entry.Date_nmr_constraints'
_item.category_id 'Entry'
_item.mandatory_code no
_item_type.code 'yyyy-mm-dd'
loop_
_item_examples.case
;
2004-02-29
;
stop_
save_
save__Entry.Recvd_chemical_shifts
_item_description.description
;
This code indicates whether the NMR chemical shift data for an entry have
been received.
;
_item.name '_Entry.Recvd_chemical_shifts'
_item.category_id 'Entry'
_item.mandatory_code no
_item_type.code 'yes_no'
loop_
_item_examples.case
;
yes
;
stop_
save_
save__Entry.Date_chemical_shifts
_item_description.description
;
The date the NMR chemical shift data are received.
;
_item.name '_Entry.Date_chemical_shifts'
_item.category_id 'Entry'
_item.mandatory_code no
_item_type.code 'yyyy-mm-dd'
loop_
_item_examples.case
;
2010-09-13
;
stop_
save_
save__Entry.Recvd_manuscript
_item_description.description
;
This code indicates whether the manuscript for an entry has been received.
;
_item.name '_Entry.Recvd_manuscript'
_item.category_id 'Entry'
_item.mandatory_code no
_item_type.code 'yes_no'
loop_
_item_examples.case
;
yes
;
stop_
save_
save__Entry.Date_manuscript
_item_description.description
;
The date the manuscript is received.
;
_item.name '_Entry.Date_manuscript'
_item.category_id 'Entry'
_item.mandatory_code no
_item_type.code 'yyyy-mm-dd'
loop_
_item_examples.case
;
2004-02-29
;
stop_
save_
save__Entry.Recvd_author_approval
_item_description.description
;
This code indicates whether the author's approval for an entry has been
received.
;
_item.name '_Entry.Recvd_author_approval'
_item.category_id 'Entry'
_item.mandatory_code no
_item_type.code 'yes_no'
loop_
_item_examples.case
;
yes
;
stop_
save_
save__Entry.Date_author_approval
_item_description.description
;
The date the author's approval is received.
;
_item.name '_Entry.Date_author_approval'
_item.category_id 'Entry'
_item.mandatory_code no
_item_type.code 'yyyy-mm-dd'
loop_
_item_examples.case
;
2004-02-29
;
stop_
save_
save__Entry.Recvd_initial_deposition_date
_item_description.description
;
The date of initial deposition. (The first message for deposition has been
received.)
;
_item.name '_Entry.Recvd_initial_deposition_date'
_item.category_id 'Entry'
_item.mandatory_code no
_item_type.code 'yyyy-mm-dd'
loop_
_item_examples.case
;
2004-02-29
;
stop_
save_
save__Entry.PDB_date_submitted
_item_description.description
;
The date of complete deposition. This corresponds to the date at which
the PDB identifier is assigned.
;
_item.name '_Entry.PDB_date_submitted'
_item.category_id 'Entry'
_item.mandatory_code no
_item_type.code 'yyyy-mm-dd'
loop_
_item_examples.case
;
2004-02-29
;
stop_
save_
save__Entry.Author_release_status_code
_item_description.description
;
The release status authorized by the depositor.
;
_item.name '_Entry.Author_release_status_code'
_item.category_id 'Entry'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag yes
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
REL 'Release'
HOLD 'On hold until yyyy-mm-dd'
HPUB 'On hold until publication'
OBS 'Entry has been obsoleted and replaced by another entry'
WDRN 'Entry has been withdrawn by depositor'
stop_
loop_
_item_examples.case
;
REL
;
stop_
save_
save__Entry.Date_of_PDB_release
_item_description.description
;
PDB release date. This is the date that appears in the PDB REVDAT record.
;
_item.name '_Entry.Date_of_PDB_release'
_item.category_id 'Entry'
_item.mandatory_code no
_item_type.code 'yyyy-mm-dd'
loop_
_item_examples.case
;
2004-02-29
;
stop_
save_
save__Entry.Date_hold_coordinates
_item_description.description
;
At an author's request, a coordinate entry may be held after processing
for some period of time.
;
_item.name '_Entry.Date_hold_coordinates'
_item.category_id 'Entry'
_item.mandatory_code no
_item_type.code 'yyyy-mm-dd'
loop_
_item_examples.case
;
2004-02-29
;
stop_
save_
save__Entry.Date_hold_nmr_constraints
_item_description.description
;
At an author's request, the NMR constraint data may be held after processing
for some period of time.
;
_item.name '_Entry.Date_hold_nmr_constraints'
_item.category_id 'Entry'
_item.mandatory_code no
_item_type.code 'yyyy-mm-dd'
loop_
_item_examples.case
;
2004-02-29
;
stop_
save_
save__Entry.Date_hold_chemical_shifts
_item_description.description
;
At an author's request, the NMR chemical shift data may be held after processing
for some period of time.
;
_item.name '_Entry.Date_hold_chemical_shifts'
_item.category_id 'Entry'
_item.mandatory_code no
_item_type.code 'yyyy-mm-dd'
loop_
_item_examples.case
;
2004-02-29
;
stop_
save_
save__Entry.PDB_deposit_site
_item_description.description
;
The site where the file was deposited.
;
_item.name '_Entry.PDB_deposit_site'
_item.category_id 'Entry'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
BMRB
;
stop_
save_
save__Entry.PDB_process_site
_item_description.description
;
The site where the file was processed.
;
_item.name '_Entry.PDB_process_site'
_item.category_id 'Entry'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
RCSB
;
stop_
save_
save__Entry.BMRB_deposit_site
_item_description.description
;
The location where the BMRB deposition was deposited.
;
_item.name '_Entry.BMRB_deposit_site'
_item.category_id 'Entry'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
BMRB
;
stop_
save_
save__Entry.BMRB_process_site
_item_description.description
;
The location where the BMRB deposition was processed.
;
_item.name '_Entry.BMRB_process_site'
_item.category_id 'Entry'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
BMRB
;
stop_
save_
save__Entry.BMRB_annotator
_item_description.description
;
The name of the BMRB annotator assigned to process the deposition.
;
_item.name '_Entry.BMRB_annotator'
_item.category_id 'Entry'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
John Doe
;
stop_
save_
save__Entry.BMRB_internal_directory_name
_item_description.description
;
The name of the disk directory where data is stored at BMRB.
;
_item.name '_Entry.BMRB_internal_directory_name'
_item.category_id 'Entry'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Entry.RCSB_annotator
_item_description.description
;
The name of the RCSB annotator assigned to process the deposition.
;
_item.name '_Entry.RCSB_annotator'
_item.category_id 'Entry'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Entry.Author_approval_type
_item_description.description
;
This code indicates whether the author's approval for an entry was received
explicitly or implicitly. The latter is automatically implied by failure to
respond to the validation summary within the prescribed period.
;
_item.name '_Entry.Author_approval_type'
_item.category_id 'Entry'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
implicit = automatic approval by failure to acknowledge; explicit = approval via depositor acknowledgement
;
stop_
save_
save__Entry.Assigned_BMRB_ID
_item_description.description
;
The BMRB ID assigned to the deposition.
;
_item.name '_Entry.Assigned_BMRB_ID'
_item.category_id 'Entry'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Entry.Assigned_BMRB_deposition_code
_item_description.description
;
The BMRB deposition code assigned to the deposition.
;
_item.name '_Entry.Assigned_BMRB_deposition_code'
_item.category_id 'Entry'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Entry.Assigned_PDB_ID
_item_description.description
;
The PDB ID assigned to the deposition.
;
_item.name '_Entry.Assigned_PDB_ID'
_item.category_id 'Entry'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Entry.Assigned_PDB_deposition_code
_item_description.description
;
The PDB deposition code assigned to the deposition.
;
_item.name '_Entry.Assigned_PDB_deposition_code'
_item.category_id 'Entry'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Entry.Assigned_restart_ID
_item_description.description
;
The restart ID assigned to the deposition.
;
_item.name '_Entry.Assigned_restart_ID'
_item.category_id 'Entry'
_item.mandatory_code no
_item_type.code 'text'
save_
save_Entry_experimental_methods
_category.description
;
Items in the entry_experimental_methods list and describe the experimental techniques used to collect the data in the entry.
;
_category.id 'Entry_experimental_methods'
_category.mandatory_code yes
loop_
_category_key.name
'_Entry_experimental_methods.ID'
'_Entry_experimental_methods.Entry_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'entry_information'
stop_
save_
save__Entry_experimental_methods.ID
_item_description.description
;
A unique identifier for each experimental method used to collect data for
the entry.
;
_item.name '_Entry_experimental_methods.ID'
_item.category_id 'Entry_experimental_methods'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Entry_experimental_methods.Method
_item_description.description
;
The name of the experimental method used.
;
_item.name '_Entry_experimental_methods.Method'
_item.category_id 'Entry_experimental_methods'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
NMR ?
X-ray ?
SAXS ?
WAXS ?
EMR ?
FRET ?
MS ?
Theoretical ?
MD ?
stop_
save_
save__Entry_experimental_methods.Subtype
_item_description.description
;
The name of the submethod used, if appropriate.
;
_item.name '_Entry_experimental_methods.Subtype'
_item.category_id 'Entry_experimental_methods'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
solution 'Experiments using solution samples'
solid-state 'Experiments using samples in the solid-state'
stop_
save_
save__Entry_experimental_methods.Sf_ID
_item_description.description
;
Pointer to '_Entry.Sf_ID'
;
_item.name '_Entry_experimental_methods.Sf_ID'
_item.category_id 'Entry_experimental_methods'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Entry_experimental_methods.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Entry_experimental_methods.Entry_ID'
_item.category_id 'Entry_experimental_methods'
_item.mandatory_code yes
_item_type.code 'code'
save_
save_Entry_proc_cycle
_category.description
;
Items in the entry_proc_cycle category provide information about the processing of an entry.
;
_category.id 'Entry_proc_cycle'
_category.mandatory_code no
loop_
_category_key.name
'_Entry_proc_cycle.Cycle_ID'
'_Entry_proc_cycle.Entry_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'entry_information'
stop_
save_
save__Entry_proc_cycle.Cycle_ID
_item_description.description
;
This is a number of the processing cycle.
;
_item.name '_Entry_proc_cycle.Cycle_ID'
_item.category_id 'Entry_proc_cycle'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
1 for the initial cycle
;
stop_
save_
save__Entry_proc_cycle.Date_begin_cycle
_item_description.description
;
This is the date of the start of the processing cycle.
;
_item.name '_Entry_proc_cycle.Date_begin_cycle'
_item.category_id 'Entry_proc_cycle'
_item.mandatory_code no
_item_type.code 'yyyy-mm-dd'
loop_
_item_examples.case
;
2004-02-29
;
stop_
save_
save__Entry_proc_cycle.Date_end_cycle
_item_description.description
;
This is the date of the end of the processing cycle.
;
_item.name '_Entry_proc_cycle.Date_end_cycle'
_item.category_id 'Entry_proc_cycle'
_item.mandatory_code no
_item_type.code 'yyyy-mm-dd'
loop_
_item_examples.case
;
2004-02-29
;
stop_
save_
save__Entry_proc_cycle.Details
_item_description.description
;
Special details about the current processing cycle.
;
_item.name '_Entry_proc_cycle.Details'
_item.category_id 'Entry_proc_cycle'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Entry_proc_cycle.Sf_ID
_item_description.description
;
Pointer to '_Entry.Sf_ID'
;
_item.name '_Entry_proc_cycle.Sf_ID'
_item.category_id 'Entry_proc_cycle'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Entry_proc_cycle.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Entry_proc_cycle.Entry_ID'
_item.category_id 'Entry_proc_cycle'
_item.mandatory_code yes
_item_type.code 'code'
save_
save_Entry_prerelease_seq
_category.description
;
Items in the entry_prerelease_seq category capture the sequences in one-letter form of entities that can be released to the public before the release of the full entry.
;
_category.id 'Entry_prerelease_seq'
_category.mandatory_code no
loop_
_category_key.name
'_Entry_prerelease_seq.Entity_ID'
'_Entry_prerelease_seq.Entry_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'entry_information'
stop_
save_
save__Entry_prerelease_seq.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Entry_prerelease_seq.Entity_ID'
_item.category_id 'Entry_prerelease_seq'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Entry_prerelease_seq.Entity_label
_item_description.description
;
STAR framecode for the entity whose residue sequence is being provided
as the value to the tag '_Entry_prerelease_seq.Seq_one_letter_code'.
;
_item.name '_Entry_prerelease_seq.Entity_label'
_item.category_id 'Entry_prerelease_seq'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Entry_prerelease_seq.Seq_one_letter_code
_item_description.description
;
Chemical sequence expressed as a string of one-letter amino acid or nucleic
acid codes.
;
_item.name '_Entry_prerelease_seq.Seq_one_letter_code'
_item.category_id 'Entry_prerelease_seq'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Entry_prerelease_seq.Sf_ID
_item_description.description
;
Pointer to '_Entry.Sf_ID'
;
_item.name '_Entry_prerelease_seq.Sf_ID'
_item.category_id 'Entry_prerelease_seq'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Entry_prerelease_seq.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Entry_prerelease_seq.Entry_ID'
_item.category_id 'Entry_prerelease_seq'
_item.mandatory_code yes
_item_type.code 'code'
save_
save_Contact_person
_category.description
;
Items in the contact_person category capture information about the people that can be contacted to provide answers to questions raised during the annotation and processing of an entry.
;
_category.id 'Contact_person'
_category.mandatory_code no
loop_
_category_key.name
'_Contact_person.ID'
'_Contact_person.Entry_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'entry_information'
stop_
save_
save__Contact_person.ID
_item_description.description
;
Unique identifier within the entry for the named contact person.
;
_item.name '_Contact_person.ID'
_item.category_id 'Contact_person'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Contact_person.Email_address
_item_description.description
;
Business e-mail address for the contact person.
;
_item.name '_Contact_person.Email_address'
_item.category_id 'Contact_person'
_item.mandatory_code yes
_item_type.code 'email'
loop_
_item_examples.case
;
jsmith@home_addr.gov
;
stop_
save_
save__Contact_person.ORCID
_item_description.description
;
Unique personal identifier for researchers(Open Researcher and Contributor
ID) used to link a researcher to their publications and grants.
;
_item.name '_Contact_person.ORCID'
_item.category_id 'Contact_person'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Contact_person.Name_salutation
_item_description.description
;
The salutation of the author of the deposition to whom correspondence should
be addressed
;
_item.name '_Contact_person.Name_salutation'
_item.category_id 'Contact_person'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
Dr. ?
Prof. ?
Mr. ?
Ms. ?
Mrs. ?
stop_
loop_
_item_examples.case
;
Dr.
;
stop_
save_
save__Contact_person.Given_name
_item_description.description
;
The name given the contact person at birth or currently used by the author
for publication purposes. Can be an initial if the author uses a second name
as a full name when publishing.
;
_item.name '_Contact_person.Given_name'
_item.category_id 'Contact_person'
_item.mandatory_code yes
_item_type.code 'line'
loop_
_item_examples.case
;
John
;
stop_
save_
save__Contact_person.Family_name
_item_description.description
;
The family name for the contact person.
;
_item.name '_Contact_person.Family_name'
_item.category_id 'Contact_person'
_item.mandatory_code yes
_item_type.code 'line'
loop_
_item_examples.case
;
Smith
;
stop_
save_
save__Contact_person.Middle_initials
_item_description.description
;
The initials for the contact person's middle names. A name can be used
here if the contact person uses a middle name for publications.
;
_item.name '_Contact_person.Middle_initials'
_item.category_id 'Contact_person'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
T.L.
;
stop_
save_
save__Contact_person.Family_title
_item_description.description
;
A common family title (not a professional title).
;
_item.name '_Contact_person.Family_title'
_item.category_id 'Contact_person'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'code'
loop_
_item_enumeration.value
_item_enumeration.detail
Sr. Senior
Jr. Junior
I First
II Second
III Third
IV Fourth
V Fifth
stop_
loop_
_item_examples.case
;
III
;
stop_
save_
save__Contact_person.Department_and_institution
_item_description.description
;
Department and institution where the contact person works.
;
_item.name '_Contact_person.Department_and_institution'
_item.category_id 'Contact_person'
_item.mandatory_code no
_item_type.code 'text'
loop_
_item_examples.case
;
Chemistry Dept., Rutgers Univ.
;
stop_
save_
save__Contact_person.Mailing_address
_item_description.description
;
A business mailing address for the contact person.
;
_item.name '_Contact_person.Mailing_address'
_item.category_id 'Contact_person'
_item.mandatory_code no
_item_type.code 'text'
loop_
_item_examples.case
;
123 Hose Ln
;
stop_
save_
save__Contact_person.Address_1
_item_description.description
;
The mailing address of the author of the entry to whom correspondence should
be addressed, line 1 of 3.
;
_item.name '_Contact_person.Address_1'
_item.category_id 'Contact_person'
_item.mandatory_code yes
_item_type.code 'line'
loop_
_item_examples.case
;
123 Hose Ln
;
stop_
save_
save__Contact_person.Address_2
_item_description.description
;
The mailing address of the author of the entry to whom correspondence should
be addressed, line 2 of 3.
;
_item.name '_Contact_person.Address_2'
_item.category_id 'Contact_person'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
Chemistry Dept.
;
stop_
save_
save__Contact_person.Address_3
_item_description.description
;
The mailing address of the author of the entry to whom correspondence should
be addressed, line 3 of 3.
;
_item.name '_Contact_person.Address_3'
_item.category_id 'Contact_person'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
Rutgers Univ.
;
stop_
save_
save__Contact_person.City
_item_description.description
;
The city in the mailing address of the author of the entry to whom correspondence
should be addresed.
;
_item.name '_Contact_person.City'
_item.category_id 'Contact_person'
_item.mandatory_code yes
_item_type.code 'line'
loop_
_item_examples.case
;
Piscataway
;
stop_
save_
save__Contact_person.State_province
_item_description.description
;
State or province where the contact person is located.
;
_item.name '_Contact_person.State_province'
_item.category_id 'Contact_person'
_item.mandatory_code yes
_item_type.code 'line'
loop_
_item_examples.case
;
New Jersey
;
stop_
save_
save__Contact_person.Country
_item_description.description
;
The country in the mailing address of the author of the entry to whom correspondence
should be addresed.
;
_item.name '_Contact_person.Country'
_item.category_id 'Contact_person'
_item.mandatory_code yes
_item_type.code 'line'
loop_
_item_examples.case
;
USA
;
stop_
save_
save__Contact_person.Postal_code
_item_description.description
;
The postal code or zip code for the address of the contact person to whom
correspondence should be addressed.
;
_item.name '_Contact_person.Postal_code'
_item.category_id 'Contact_person'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
8854
;
stop_
save_
save__Contact_person.Phone_number
_item_description.description
;
A business telephone number for the contact person.
;
_item.name '_Contact_person.Phone_number'
_item.category_id 'Contact_person'
_item.mandatory_code yes
_item_type.code 'phone'
loop_
_item_examples.case
;
+1 123 456 7890
;
stop_
save_
save__Contact_person.FAX_number
_item_description.description
;
Business FAX number for the contact person.
;
_item.name '_Contact_person.FAX_number'
_item.category_id 'Contact_person'
_item.mandatory_code no
_item_type.code 'fax'
loop_
_item_examples.case
;
+1 123 789 4560
;
stop_
save_
save__Contact_person.Role
_item_description.description
;
The role of this author in the project depositing this data.
;
_item.name '_Contact_person.Role'
_item.category_id 'Contact_person'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag yes
_item_type.code 'line'
_item_default.value 'principal investigator'
loop_
_item_enumeration.value
_item_enumeration.detail
'principal investigator' ?
'responsible scientist' ?
investigator ?
stop_
loop_
_item_examples.case
;
principal investigator
;
stop_
save_
save__Contact_person.Organization_type
_item_description.description
;
The organization type to which this author is affiliated.
;
_item.name '_Contact_person.Organization_type'
_item.category_id 'Contact_person'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag yes
_item_type.code 'line'
_item_default.value 'academic'
loop_
_item_enumeration.value
_item_enumeration.detail
academic ?
commercial ?
government ?
other ?
stop_
loop_
_item_examples.case
;
academic
;
stop_
save_
save__Contact_person.Sf_ID
_item_description.description
;
Pointer to '_Entry.Sf_ID'
;
_item.name '_Contact_person.Sf_ID'
_item.category_id 'Contact_person'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Contact_person.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Contact_person.Entry_ID'
_item.category_id 'Contact_person'
_item.mandatory_code yes
_item_type.code 'code'
save_
save_Entry_author
_category.description
;
Items in the entry_author category define the names of the authors of an entry.
;
_category.id 'Entry_author'
_category.mandatory_code yes
loop_
_category_key.name
'_Entry_author.Ordinal'
'_Entry_author.Entry_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'entry_information'
stop_
save_
save__Entry_author.Ordinal
_item_description.description
;
Integer value defining the position of the author's name in the list of authors.
;
_item.name '_Entry_author.Ordinal'
_item.category_id 'Entry_author'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Entry_author.Given_name
_item_description.description
;
The name given the author at birth or currently used by the author for
publication purposes. Can be an initial if the author uses a second name as a full
name when publishing.
;
_item.name '_Entry_author.Given_name'
_item.category_id 'Entry_author'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
Adlai
;
stop_
save_
save__Entry_author.Family_name
_item_description.description
;
The family name of the author.
;
_item.name '_Entry_author.Family_name'
_item.category_id 'Entry_author'
_item.mandatory_code yes
_item_type.code 'line'
loop_
_item_examples.case
;
Stevenson
;
stop_
save_
save__Entry_author.First_initial
_item_description.description
;
Initial of the author's first name.
;
_item.name '_Entry_author.First_initial'
_item.category_id 'Entry_author'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
A.
;
stop_
save_
save__Entry_author.Middle_initials
_item_description.description
;
The initials for the author's middle names. A name can be used here if
the author uses a middle name for publications.
;
_item.name '_Entry_author.Middle_initials'
_item.category_id 'Entry_author'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
T.L.
;
stop_
save_
save__Entry_author.Family_title
_item_description.description
;
A common family title (not a professional title).
;
_item.name '_Entry_author.Family_title'
_item.category_id 'Entry_author'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'code'
loop_
_item_enumeration.value
_item_enumeration.detail
Sr. Senior
Jr. Junior
I First
II Second
III Third
IV Fourth
V Fifth
stop_
loop_
_item_examples.case
;
Jr.
;
stop_
save_
save__Entry_author.ORCID
_item_description.description
;
A unique identifier for individuals involved in scientific research and
publication.
;
_item.name '_Entry_author.ORCID'
_item.category_id 'Entry_author'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Entry_author.Sf_ID
_item_description.description
;
Pointer to '_Entry.Sf_ID'
;
_item.name '_Entry_author.Sf_ID'
_item.category_id 'Entry_author'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Entry_author.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Entry_author.Entry_ID'
_item.category_id 'Entry_author'
_item.mandatory_code yes
_item_type.code 'code'
save_
save_SG_project
_category.description
;
Items in the SG_project category describe the structural genomics project that is the source of the data in an entry.
;
_category.id 'SG_project'
_category.mandatory_code yes
loop_
_category_key.name
'_SG_project.SG_project_ID'
'_SG_project.Entry_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'entry_information'
stop_
save_
save__SG_project.SG_project_ID
_item_description.description
;
A unique integer identifier for this center
;
_item.name '_SG_project.SG_project_ID'
_item.category_id 'SG_project'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
1; 2; 3
;
stop_
save_
save__SG_project.Project_name
_item_description.description
;
The value identifies the Structural Genomics project of the granting agency.
;
_item.name '_SG_project.Project_name'
_item.category_id 'SG_project'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
'not applicable' ?
'Enzyme Function Initiative' ?
PSI:Biology ?
'PSI, Protein Structure Initiative' ?
'NPPSFA, National Project on Protein Structural and Functional Analyses' ?
SPINE ?
SPINE2 ?
'Protein 3000' ?
SSGCID ?
NIAID ?
SMolBNet ?
Other ?
stop_
loop_
_item_examples.case
;
PSI (Protein Structure Initiative)
;
stop_
save_
save__SG_project.Full_name_of_center
_item_description.description
;
The value identifies the full name of center.
;
_item.name '_SG_project.Full_name_of_center'
_item.category_id 'SG_project'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
'not applicable' ?
'Accelerated Technologies Center for Gene to 3D Structure' ?
'Assembly, Dynamics and Evolution of Cell-Cell and Cell-Matrix Adhesions' ?
'Atoms-to-Animals: The Immune Function Network' ?
'Architecture and Function of Biological Macromolecules Structure Genomics' ASG
'Bacterial targets at IGS-CNRS, France' ?
'Berkeley Structural Genomics Center' BSGC
'Center for Eukaryotic Structural Genomics' CESG
'Center for High-Throughput Structural Biology' ?
'Center for Membrane Proteins of Infectious Diseases' ?
'Center for Structural Genomics of Infectious Diseases' ?
'Center for Structures of Membrane Proteins' ?
'Center for the X-ray Structure Determination of Human Transporters' ?
'Chaperone-Enabled Studies of Epigenetic Regulation Enzymes' ?
'Enzyme Discovery for Natural Product Biosynthesis' ?
'GPCR Network' ?
'Integrated Center for Structure and Function Innovation' ?
'Israel Structural Proteomics Center' ?
'Joint Center for Structural Genomics' JCSG
'Marseilles Structural Genomics Program @ AFMB' ?
'Medical Structural Genomics of Pathogenic Protozoa' ?
'Membrane Protein Structural Biology Consortium' ?
'Membrane Protein Structures by Solution NMR' ?
'Midwest Center for Structural Genomics' MCSG
'Mitochondrial Protein Partnership' ?
'Montreal-Kingston Bacterial Structural Genomics Initiative' ?
'Mycobacterium Tuberculosis Structural Proteomics Project' ?
'New York Consortium on Membrane Protein Structure' ?
'New York SGX Research Center for Structural Genomics' ?
'New York Structural Genomics Research Consortium' NYSGRC
'New York Structural GenomiX Research Consortium' ?
'Northeast Structural Genomics Consortium' NESGC
'North West Structural Genomics Centre' NWSGC
'Nucleocytoplasmic Transport: a Target for Cellular Control' ?
'Ontario Centre for Structural Proteomics' ?
'Oxford Protein Production Facility' ?
'Paris-Sud Yeast Structural Genomics' ?
'Partnership for Stem Cell Biology' ?
'Partnership for T-Cell Biology' ?
'Program for the Characterization of Secreted Effector Proteins' ?
'Protein Structure Factory' PSF
'RIKEN Structural Genomics/Proteomics Initiative' ?
'Scottish Structural Proteomics Facility' ?
'Seattle Structural Genomics Center for Infectious Disease' ?
'Southeast Collaboratory for Structural Genomics' SECSG
'Structural Genomics Consortium' ?
'Structural Genomics Consortium for Research on Gene Expression' ?
'Structural Genomics of Pathogenic Protozoa Consortium' SGPPC
'Structural Proteomics in Europe' ?
'Structural Proteomics in Europe 2' ?
'Structure 2 Function Project' ?
'Structure Dynamics and Activation Mechanisms of Chemokine Receptors' ?
'Structure-Function Studies of Tight Junction Membrane Proteins' ?
'Structures of Mtb Proteins Conferring Susceptibility to Known Mtb Inhibitors' ?
'TB Structural Genomics Consortium' TBSGC
'Transcontinental EM Initiative for Membrane Protein Structure' ?
'Transmembrane Protein Center' ?
'Yeast Structural Genomics' YSG
'Bijvoet Centre Utrecht' ?
'Brazilian Sincrotron Light Laboratory' ?
'Center for Experimental Therapeutics and Pharmacoinformatics' ?
FAPESP ?
'Functional and Structural Proteomics of the SARS Coronavirus' ?
'Hefei National Laboratory for Physical Sciences at Microscale' ?
'Institute of Genetics and Molecular and Cellular Biology-CNRS France' ?
'Institute of Zoology Beijing' ?
'IRB Barcelona' ?
'Magnetic Resonance Center' ?
'Membrane Protein Structures by NMR' ?
'Nanoworld Institute' ?
'Protein Research Group RIKEN Genomic Sciences Center' ?
'State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics' ?
'Structural Molecular Biology Network' ?
'University of Calcutta CU' ?
'University of Georgia' ?
stop_
loop_
_item_examples.case
;
Berkeley Structural Genomics Center
;
stop_
save_
save__SG_project.Initial_of_center
_item_description.description
;
The value identifies the center using initials or other abbreviation.
;
_item.name '_SG_project.Initial_of_center'
_item.category_id 'SG_project'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
BIGS ?
BSGC ?
CESG ?
ISPC ?
JCSG ?
MSGP ?
MCSG ?
BSGI ?
XMTB ?
NYSGRC ?
NESG ?
OPPF ?
YSG ?
PSF ?
RSGI ?
SECSG ?
SGC ?
SGPP ?
SPINE ?
S2F ?
TBSGC ?
'RIKEN GSC' ?
CU ?
stop_
loop_
_item_examples.case
;
BSGC
;
stop_
save_
save__SG_project.Sf_ID
_item_description.description
;
Pointer to '_Entry.Sf_ID'
;
_item.name '_SG_project.Sf_ID'
_item.category_id 'SG_project'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__SG_project.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_SG_project.Entry_ID'
_item.category_id 'SG_project'
_item.mandatory_code yes
_item_type.code 'code'
save_
save_Entry_src
_category.description
;
Items in the entry_src category describe the organization that is the source of the data in an entry.
;
_category.id 'Entry_src'
_category.mandatory_code yes
loop_
_category_key.name
'_Entry_src.ID'
'_Entry_src.Entry_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'entry_information'
stop_
save_
save__Entry_src.ID
_item_description.description
;
A unique integer identifier for this organization or project within the entry.
;
_item.name '_Entry_src.ID'
_item.category_id 'Entry_src'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Entry_src.Project_name
_item_description.description
;
Name of the project under which the data reported in an entry was sponsored
or funded. This might be the title for a grant funding the research or the
name of the overall project defined by a granting agency.
;
_item.name '_Entry_src.Project_name'
_item.category_id 'Entry_src'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
NIH Protein Structure Initiative
;
stop_
save_
save__Entry_src.Organization_full_name
_item_description.description
;
Name of the organization (company, research laboratory, etc.) that carried
out the research reported in the entry.
;
_item.name '_Entry_src.Organization_full_name'
_item.category_id 'Entry_src'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
'Accelerated Technologies Center for Gene to 3D Structure' ?
'Assembly, Dynamics and Evolution of Cell-Cell and Cell-Matrix Adhesions' ?
'Architecture and Function of Biological Macromolecules Structure Genomics' ASG
'Atoms-to-Animals: The Immune Function Network' ?
'Bacterial targets at IGS-CNRS, France' ?
'Berkeley Structural Genomics Center' BSGC
'Center for Eukaryotic Structural Genomics' CESG
'Center for High-Throughput Structural Biology' ?
'Center for Membrane Proteins of Infectious Diseases' ?
'Center for Structural Genomics of Infectious Diseases' ?
'Center for Structures of Membrane Proteins' ?
'Center for the X-ray Structure Determination of Human Transporters' ?
'Chaperone-Enabled Studies of Epigenetic Regulation Enzymes' ?
'Enzyme Discovery for Natural Product Biosynthesis' ?
'GPCR Network' ?
'Integrated Center for Structure and Function Innovation' ?
'Israel Structural Proteomics Center' ?
'Joint Center for Structural Genomics' JCSG
'Marseilles Structural Genomics Program @ AFMB' ?
'Medical Structural Genomics of Pathogenic Protozoa' ?
'Membrane Protein Structural Biology Consortium' ?
'Membrane Protein Structures by Solution NMR' ?
'Midwest Center for Structural Genomics' MCSG
'Mitochondrial Protein Partnership' ?
'Montreal-Kingston Bacterial Structural Genomics Initiative' ?
'Mycobacterium Tuberculosis Structural Proteomics Project' ?
'New York Consortium on Membrane Protein Structure' ?
'New York SGX Research Center for Structural Genomics' ?
'New York Structural Genomics Research Consortium' NYSGRC
'New York Structural GenomiX Research Consortium' ?
'Northeast Structural Genomics Consortium' ?
'North West Structural Genomics Centre' NWSGC
'Nucleocytoplasmic Transport: a Target for Cellular Control' ?
'Ontario Centre for Structural Proteomics' ?
'Oxford Protein Production Facility' ?
'Paris-Sud Yeast Structural Genomics' ?
'Partnership for Stem Cell Biology' ?
'Partnership for T-Cell Biology' ?
'Program for the Characterization of Secreted Effector Proteins' ?
'Protein Structure Factory' ?
'RIKEN Structural Genomics/Proteomics Initiative' ?
'Scottish Structural Proteomics Facility' ?
'Seattle Structural Genomics Center for Infectious Disease' ?
'Southeast Collaboratory for Structural Genomics' ?
'Structural Genomics Consortium' ?
'Structural Genomics Consortium for Research on Gene Expression' ?
'Structural Genomics of Pathogenic Protozoa Consortium' ?
'Structural Proteomics in Europe' ?
'Structural Proteomics in Europe 2' ?
'Structure 2 Function Project' ?
'Structure, Dynamics and Activation Mechanisms of Chemokine Receptors' ?
'Structure-Function Studies of Tight Junction Membrane Proteins' ?
'Structures of Mtb Proteins Conferring Susceptibility to Known Mtb Inhibitors' ?
'TB Structural Genomics Consortium' ?
'Transcontinental EM Initiative for Membrane Protein Structure' ?
'Transmembrane Protein Center' ?
'Yeast Structural Genomics' YSG
stop_
loop_
_item_examples.case
;
Wuthrich group; ETH
;
stop_
save_
save__Entry_src.Organization_initials
_item_description.description
;
Laboratory title or name or acronym for the organization where the research
was conducted. More than one organization can be provided.
;
_item.name '_Entry_src.Organization_initials'
_item.category_id 'Entry_src'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
NESGC
;
stop_
save_
save__Entry_src.Sf_ID
_item_description.description
;
Pointer to '_Entry.Sf_ID'
;
_item.name '_Entry_src.Sf_ID'
_item.category_id 'Entry_src'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Entry_src.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Entry_src.Entry_ID'
_item.category_id 'Entry_src'
_item.mandatory_code yes
_item_type.code 'code'
save_
save_Struct_keywords
_category.description
;
Items in the struct_keywords category define keywords that describe the structure of the biomolecular system reported.
;
_category.id 'Struct_keywords'
_category.mandatory_code yes
loop_
_category_key.name
'_Struct_keywords.Keywords'
'_Struct_keywords.Entry_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'entry_information'
stop_
save_
save__Struct_keywords.Keywords
_item_description.description
;
Keywords describing the structure
;
_item.name '_Struct_keywords.Keywords'
_item.category_id 'Struct_keywords'
_item.mandatory_code yes
_item_type.code 'line'
loop_
_item_examples.case
;
PROTEIN/RNA
;
stop_
save_
save__Struct_keywords.Text
_item_description.description
;
Keywords describing this structure.
;
_item.name '_Struct_keywords.Text'
_item.category_id 'Struct_keywords'
_item.mandatory_code no
_item_type.code 'text'
loop_
_item_examples.case
;
inhibited complex
;
stop_
save_
save__Struct_keywords.Sf_ID
_item_description.description
;
Pointer to '_Entry.Sf_ID'
;
_item.name '_Struct_keywords.Sf_ID'
_item.category_id 'Struct_keywords'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Struct_keywords.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Struct_keywords.Entry_ID'
_item.category_id 'Struct_keywords'
_item.mandatory_code yes
_item_type.code 'code'
save_
save_Data_set
_category.description
;
Items in the data_set category define the kinds of data and the number of data sets for each kind of data in the entry.
;
_category.id 'Data_set'
_category.mandatory_code yes
loop_
_category_key.name
'_Data_set.Type'
'_Data_set.Entry_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'entry_information'
stop_
save_
save__Data_set.Type
_item_description.description
;
The saveframe category type that contain quantitative data of the kind
that is summarized in this table. The enumerated list for this tag is a subset
of the full list of saveframe categories available in constructing an NMR-STAR file.
;
_item.name '_Data_set.Type'
_item.category_id 'Data_set'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag yes
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
assigned_chemical_shifts ?
theoretical_chem_shifts ?
chem_shift_perturbation ?
chemical_rates ?
coupling_constants ?
theoretical_coupling_constants ?
spectral_peak_list ?
other_data_list ?
RDCs ?
order_parameters ?
dipolar_couplings ?
spectral_density_values ?
H_exch_rates ?
H_exch_protection_factors ?
pKa_value_data_set ?
pH_NMR_param_list ?
binding_constants ?
D_H_fractionation_factors ?
molecular_axis_determinations ?
deduced_secd_struct_features ?
deduced_hydrogen_bonds ?
representative_conformer ?
conformer_family_coord_set ?
general_relaxation ?
heteronucl_T1_relaxation ?
theoretical_heteronucl_T1_relaxation ?
heteronucl_T1rho_relaxation ?
heteronucl_T2_relaxation ?
theoretical_heteronucl_T2_relaxation ?
heteronucl_NOEs ?
theoretical_heteronucl_NOEs ?
homonucl_NOEs ?
dipole_dipole_relaxation ?
dipole_dipole_cross_correlations ?
theoretical_dipole_dipole_cross_correlations ?
CSA_CSA_cross_correlation_relaxation ?
dipole_CSA_cross_correlation_relaxation ?
stop_
loop_
_item_examples.case
;
assigned_chemical_shifts
;
stop_
save_
save__Data_set.Count
_item_description.description
;
The integer number of saveframes in the entry that are of the type given
by the value to the tag '_Saveframe_category_type' in this loop.
;
_item.name '_Data_set.Count'
_item.category_id 'Data_set'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
2
;
stop_
save_
save__Data_set.Sf_ID
_item_description.description
;
Pointer to '_Entry.Sf_ID'
;
_item.name '_Data_set.Sf_ID'
_item.category_id 'Data_set'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Data_set.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Data_set.Entry_ID'
_item.category_id 'Data_set'
_item.mandatory_code yes
_item_type.code 'code'
save_
save_Datum
_category.description
;
Items in the datum category define the types of datum in the entry and the quantity of each type.
;
_category.id 'Datum'
_category.mandatory_code yes
loop_
_category_key.name
'_Datum.Type'
'_Datum.Entry_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'entry_information'
stop_
save_
save__Datum.Type
_item_description.description
;
A type of quantitative data found in the entry.
;
_item.name '_Datum.Type'
_item.category_id 'Datum'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag yes
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
'1H chemical shifts' ?
'2H chemical shifts' ?
'3H chemical shifts' ?
'13C chemical shifts' ?
'15N chemical shifts' ?
'31P chemical shifts' ?
'111Cd chemical shifts' ?
'113Cd chemical shifts' ?
'theoretical 1H chemical shifts' ?
'theoretical 13C chemical shifts' ?
'theoretical 15N chemical shifts' ?
'chemical rates' ?
'coupling constants' ?
'theoretical coupling constants' ?
'chemical shift isotope effects' ?
'chemical shift perturbation values' ?
'T1 relaxation values' ?
'theoretical T1 relaxation values' ?
'T1rho relaxation values' ?
'T2 relaxation values' ?
'theoretical T2 relaxation values' ?
'dipole-dipole relaxation values' ?
'dipole-dipole cross correlation relaxation values' ?
'theoretical dipole-dipole cross-correlation values' ?
'chemical shift anisotropy values' ?
'chemical shift anisotropy tensor values' ?
'quadrupolar couplings' ?
'theoretical chemical shifts' ?
'chemical shift tensors' ?
'residual dipolar couplings' ?
'dipolar coupling values' ?
'dipolar coupling tensor values' ?
'heteronuclear NOE values' ?
'theoretical heteronuclear NOE values' ?
'homonuclear NOE values' ?
'order parameters' ?
'spectral density values' ?
'H exchange rates' ?
'H exchange protection factors' ?
'pKa values' ?
'pH NMR parameter values' ?
'binding constants' ?
'D/H fractionation factors' ?
'bond orientation values' ?
'deduced secondary structure values' ?
'deduced hydrogen bonds' ?
'distance constraints' ?
'ambiguous distance constraints' ?
'hydrogen bond distance constraints' ?
'torsion angle constraints' ?
'chemical shift constraints' ?
'symmetry constraints' ?
'19F chemical shifts' ?
'6Li chemical shifts' ?
'10B chemical shifts' ?
'11B chemical shifts' ?
'17O chemical shifts' ?
'23Na chemical shifts' ?
'29Si chemical shifts' ?
'35Cl chemical shifts' ?
'129Xe chemical shifts' ?
'195Pt chemical shifts' ?
stop_
loop_
_item_examples.case
;
1H chemical shifts
;
stop_
save_
save__Datum.Count
_item_description.description
;
An integer representing the total number of values of the type defined
by the value to the tag '_Data_type' found in all saveframes in the current entry.
;
_item.name '_Datum.Count'
_item.category_id 'Datum'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
981
;
stop_
save_
save__Datum.Sf_ID
_item_description.description
;
Pointer to '_Entry.Sf_ID'
;
_item.name '_Datum.Sf_ID'
_item.category_id 'Datum'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Datum.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Datum.Entry_ID'
_item.category_id 'Datum'
_item.mandatory_code yes
_item_type.code 'code'
save_
save_Release
_category.description
;
Items in the release category provide the release history for an entry.
;
_category.id 'Release'
_category.mandatory_code yes
loop_
_category_key.name
'_Release.Release_number'
'_Release.Entry_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'entry_information'
stop_
save_
save__Release.Release_number
_item_description.description
;
Unique code assigned to each release of an entry
;
_item.name '_Release.Release_number'
_item.category_id 'Release'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Release.Format_type
_item_description.description
;
The format of the file that the entry is in when released.
;
_item.name '_Release.Format_type'
_item.category_id 'Release'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag yes
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
NMR-STAR ?
XML ?
stop_
save_
save__Release.Format_version
_item_description.description
;
The version assigned to the format of the file that the entry is in at
the tiem of release.
;
_item.name '_Release.Format_version'
_item.category_id 'Release'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Release.Date
_item_description.description
;
Date entry was released.
;
_item.name '_Release.Date'
_item.category_id 'Release'
_item.mandatory_code yes
_item_type.code 'yyyy-mm-dd'
loop_
_item_examples.case
;
2004-02-29
;
stop_
save_
save__Release.Submission_date
_item_description.description
;
Date the entry or an update to the entry was submitted to BMRB.
;
_item.name '_Release.Submission_date'
_item.category_id 'Release'
_item.mandatory_code no
_item_type.code 'yyyy-mm-dd'
loop_
_item_examples.case
;
2004-02-29
;
stop_
save_
save__Release.Type
_item_description.description
;
Value describing with a key word the type of entry that was released.
;
_item.name '_Release.Type'
_item.category_id 'Release'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
original 'First release of the data to the public.'
na 'not available'
update ?
revision 'not used now as it is redundant with update aa all revisions are updates'
reformat 'reformatted for new format specification'
stop_
loop_
_item_examples.case
;
original
;
stop_
save_
save__Release.Author
_item_description.description
;
A keyword indicating the type of author of the release.
;
_item.name '_Release.Author'
_item.category_id 'Release'
_item.mandatory_code yes
_item_type.code 'line'
loop_
_item_examples.case
;
author
;
stop_
save_
save__Release.Detail
_item_description.description
;
Text describing the changes made to the entry.
;
_item.name '_Release.Detail'
_item.category_id 'Release'
_item.mandatory_code no
_item_type.code 'text'
loop_
_item_examples.case
;
Oringinal entry release
;
stop_
save_
save__Release.Sf_ID
_item_description.description
;
Pointer to '_Entry.Sf_ID'
;
_item.name '_Release.Sf_ID'
_item.category_id 'Release'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Release.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Release.Entry_ID'
_item.category_id 'Release'
_item.mandatory_code yes
_item_type.code 'code'
save_
save_Related_entries
_category.description
;
Items in the related_entries category provide a list of entries that are related to the present entry. The related entries may or may not be members of a study that includes the present entry.
;
_category.id 'Related_entries'
_category.mandatory_code yes
loop_
_category_key.name
'_Related_entries.Database_name'
'_Related_entries.Database_accession_code'
'_Related_entries.Entry_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'entry_information'
stop_
save_
save__Related_entries.Database_name
_item_description.description
;
Name or acronym for a database that has an entry related to the current
BMRB entry.
;
_item.name '_Related_entries.Database_name'
_item.category_id 'Related_entries'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag yes
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
BMRB 'BioMagResBank'
BMRB(withdrawn) ?
PDB 'Protein Databank'
TargetDB 'Target registration database'
EMDB 'Electron Microscopy Volume Data Bank'
BMCD 'Biological Macromolecule Crystallization Database'
GB 'GenBank'
DBJ 'DNA Data Bank of Japan'
EMBL 'European Molecular Biology Laboratory'
NCBI ?
PIR 'Protein Information Resource'
REF 'NCBI Reference Sequence'
SGD 'Saccharomyces Genome Database'
SP 'UniProtKB/Swiss-Prot'
stop_
loop_
_item_examples.case
;
BMRB; PDB
;
stop_
save_
save__Related_entries.Database_accession_code
_item_description.description
;
Entry code for an existing entry from the database defined by the tag '_Related_entry.Database_name'
that is related to the current BMRB entry.
;
_item.name '_Related_entries.Database_accession_code'
_item.category_id 'Related_entries'
_item.mandatory_code yes
_item_type.code 'code'
loop_
_item_examples.case
;
4038; 1brv
;
stop_
save_
save__Related_entries.Relationship
_item_description.description
;
Text describing the relationship between the current BMRB entry and the
entry with the corresponding BMRB accession number given as a value to the tag
'_Related_BMRB_accession_number.'
;
_item.name '_Related_entries.Relationship'
_item.category_id 'Related_entries'
_item.mandatory_code no
_item_type.code 'text'
loop_
_item_examples.case
;
Entry containing coupling constants for this molecular system.
;
stop_
save_
save__Related_entries.Sf_ID
_item_description.description
;
Pointer to '_Entry.Sf_ID'
;
_item.name '_Related_entries.Sf_ID'
_item.category_id 'Related_entries'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Related_entries.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Related_entries.Entry_ID'
_item.category_id 'Related_entries'
_item.mandatory_code yes
_item_type.code 'code'
save_
save_Matched_entries
_category.description
;
Items in the matched_entries category provide a list of entries from databases that are matched representing that the data in the entries came from the same experimental study and the same publication.
;
_category.id 'Matched_entries'
_category.mandatory_code yes
loop_
_category_key.name
'_Matched_entries.Database_name'
'_Matched_entries.Database_accession_code'
'_Matched_entries.Entry_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'entry_information'
stop_
save_
save__Matched_entries.Database_name
_item_description.description
;
Name or acronym for a database that has an entry that is a direct match
(usually a PDB entry) to the current BMRB entry.
;
_item.name '_Matched_entries.Database_name'
_item.category_id 'Matched_entries'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
PDB ?
stop_
loop_
_item_examples.case
;
PDB
;
stop_
save_
save__Matched_entries.Database_accession_code
_item_description.description
;
Entry code for an existing entry from the database defined by the tag '_Matched_entries.Database_name'
that is a direct match to the current BMRB entry.
;
_item.name '_Matched_entries.Database_accession_code'
_item.category_id 'Matched_entries'
_item.mandatory_code yes
_item_type.code 'code'
loop_
_item_examples.case
;
1BRV
;
stop_
save_
save__Matched_entries.Sf_ID
_item_description.description
;
Pointer to '_Entry.Sf_ID'
;
_item.name '_Matched_entries.Sf_ID'
_item.category_id 'Matched_entries'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
3456
;
stop_
save_
save__Matched_entries.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Matched_entries.Entry_ID'
_item.category_id 'Matched_entries'
_item.mandatory_code yes
_item_type.code 'code'
loop_
_item_examples.case
;
16034
;
stop_
save_
save_Auxiliary_files
_category.description
;
Items in the auxiliary_files category provide information on a list of files available from BMRB that contain information directly related to the entry (e.g. validation reports, software scripts, data in the original format, and others).
;
_category.id 'Auxiliary_files'
_category.mandatory_code yes
loop_
_category_key.name
'_Auxiliary_files.ID'
'_Auxiliary_files.Entry_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'entry_information'
stop_
save_
save__Auxiliary_files.ID
_item_description.description
;
The '_Auxiliary_files.ID' value uniquely identifies the row of information
describing an auxilary file related to the entry.
;
_item.name '_Auxiliary_files.ID'
_item.category_id 'Auxiliary_files'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Auxiliary_files.Name
_item_description.description
;
Name of the file.
;
_item.name '_Auxiliary_files.Name'
_item.category_id 'Auxiliary_files'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Auxiliary_files.Format
_item_description.description
;
The file format for the defined auxiliary file.
;
_item.name '_Auxiliary_files.Format'
_item.category_id 'Auxiliary_files'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Auxiliary_files.URI
_item_description.description
;
A universal resource identifier value for the auxiliary file.
;
_item.name '_Auxiliary_files.URI'
_item.category_id 'Auxiliary_files'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Auxiliary_files.DOI
_item_description.description
;
A digital object identifier for the defined auxiliary file for the entry.
;
_item.name '_Auxiliary_files.DOI'
_item.category_id 'Auxiliary_files'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Auxiliary_files.Path
_item_description.description
;
The path and file name for the auxiliary file locate at BMRB.
;
_item.name '_Auxiliary_files.Path'
_item.category_id 'Auxiliary_files'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Auxiliary_files.Details
_item_description.description
;
Text providing additional information about the auxiliary file.
;
_item.name '_Auxiliary_files.Details'
_item.category_id 'Auxiliary_files'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Auxiliary_files.Sf_ID
_item_description.description
;
Pointer to '_Entry.Sf_ID'
;
_item.name '_Auxiliary_files.Sf_ID'
_item.category_id 'Auxiliary_files'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Auxiliary_files.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Auxiliary_files.Entry_ID'
_item.category_id 'Auxiliary_files'
_item.mandatory_code yes
_item_type.code 'code'
save_
save_Audit
_category.description
;
NOT AVAILABLE
;
_category.id 'Audit'
_category.mandatory_code no
loop_
_category_key.name
'_Audit.Revision_ID'
'_Audit.Entry_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'entry_information'
stop_
save_
save__Audit.Revision_ID
_item_description.description
;
The value of _audit.revision_ID must uniquely identify a record in the
AUDIT list.
;
_item.name '_Audit.Revision_ID'
_item.category_id 'Audit'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Audit.Creation_date
_item_description.description
;
A date that the data block was created. The date format is yyyy-mm-dd.
;
_item.name '_Audit.Creation_date'
_item.category_id 'Audit'
_item.mandatory_code yes
_item_type.code 'yyyy-mm-dd'
save_
save__Audit.Update_record
_item_description.description
;
A record of any changes to the data block. The update format is a date
(yyyy-mm-dd) followed by a description of the changes. The latest update entry is
added to the bottom of this record.
;
_item.name '_Audit.Update_record'
_item.category_id 'Audit'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag yes
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
'Preliminary version' ?
'Nomenclature checked' ?
'Nomenclature checked and updated' ?
'Chemical shifts checked' ?
'Chemical shifts checked and updated' ?
'Data file replaced' ?
'Initial release' ?
stop_
save_
save__Audit.Creation_method
_item_description.description
;
A description of how data were entered into the data block.
;
_item.name '_Audit.Creation_method'
_item.category_id 'Audit'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Audit.Sf_ID
_item_description.description
;
Pointer to '_Entry.Sf_ID'
;
_item.name '_Audit.Sf_ID'
_item.category_id 'Audit'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Audit.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Audit.Entry_ID'
_item.category_id 'Audit'
_item.mandatory_code yes
_item_type.code 'code'
save_
save_Citation
_category.description
;
Items in the citation category capture information common to all citations.
;
_category.id 'Citation'
_category.mandatory_code yes
loop_
_category_key.name
'_Citation.Entry_ID'
'_Citation.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'citations'
stop_
save_
save__Citation.Sf_category
_item_description.description
;
Category assigned to the information in the saveframe.
;
_item.name '_Citation.Sf_category'
_item.category_id 'Citation'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Citation.Sf_framecode
_item_description.description
;
A label that uniquely identifies the citation from other citations in the entry.
;
_item.name '_Citation.Sf_framecode'
_item.category_id 'Citation'
_item.mandatory_code yes
_item_type.code 'framecode'
_item_default.value 'entry_citation'
loop_
_item_examples.case
;
citation 1
;
stop_
save_
save__Citation.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Citation.Entry_ID'
_item.category_id 'Citation'
_item.mandatory_code yes
_item_type.code 'code'
loop_
_item_examples.case
;
citation
;
stop_
save_
save__Citation.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Citation.Sf_ID' 'Citation' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Citation.ID
_item_description.description
;
A value that uniquely identifies the citation from all other citations
provided in the entry.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Citation.ID' 'Citation' yes
'_Citation_author.Citation_ID' 'Citation_author' yes
'_Citation_keyword.Citation_ID' 'Citation_keyword' yes
'_Citation_editor.Citation_ID' 'Citation_editor' yes
'_Assembly_citation.Citation_ID' 'Assembly_citation' yes
'_Subsystem_citation.Citation_ID' 'Subsystem_citation' yes
'_Entity_citation.Citation_ID' 'Entity_citation' yes
'_Entity_natural_src.Citation_ID' 'Entity_natural_src' yes
'_Entity_experimental_src.Citation_ID' 'Entity_experimental_src' yes
'_Characteristic.Citation_ID' 'Characteristic' yes
'_Chem_comp_citation.Citation_ID' 'Chem_comp_citation' yes
'_Sample.Crystal_grow_method_cit_ID' 'Sample' yes
'_Sample.Crystal_grow_seeding_cit_ID' 'Sample' yes
'_Sample_citation.Citation_ID' 'Sample_citation' yes
'_Sample_condition_citation.Citation_ID' 'Sample_condition_citation' yes
'_Entity_purity_citation.Citation_ID' 'Entity_purity_citation' yes
'_Software_citation.Citation_ID' 'Software_citation' yes
'_Method_citation.Citation_ID' 'Method_citation' yes
'_Mass_spec_citation.Citation_ID' 'Mass_spec_citation' yes
'_Mass_spectrometer_view.Citation_ID' 'Mass_spectrometer_view' yes
'_NMR_spectrometer_citation.Citation_ID' 'NMR_spectrometer_citation' yes
'_NMR_spectrometer_view.Citation_ID' 'NMR_spectrometer_view' yes
'_NMR_spectrometer_probe_citation.Citation_ID' 'NMR_spectrometer_probe_citation' yes
'_NMR_experiment_citation.Citation_ID' 'NMR_experiment_citation' yes
'_Computer_citation.Citation_ID' 'Computer_citation' yes
'_Chem_shift_ref.Indirect_shift_ratio_cit_ID' 'Chem_shift_ref' yes
'_Chem_shift_ref.Correction_val_cit_ID' 'Chem_shift_ref' yes
'_H_exch_protection_factor_list.Std_values_source_cit_ID' 'H_exch_protection_factor_list' yes
'_Karplus_equation.Citation_ID' 'Karplus_equation' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Citation_author.Citation_ID' '_Citation.ID'
'_Citation_keyword.Citation_ID' '_Citation.ID'
'_Citation_editor.Citation_ID' '_Citation.ID'
'_Assembly_citation.Citation_ID' '_Citation.ID'
'_Subsystem_citation.Citation_ID' '_Citation.ID'
'_Entity_citation.Citation_ID' '_Citation.ID'
'_Entity_natural_src.Citation_ID' '_Citation.ID'
'_Entity_experimental_src.Citation_ID' '_Citation.ID'
'_Characteristic.Citation_ID' '_Citation.ID'
'_Chem_comp_citation.Citation_ID' '_Citation.ID'
'_Sample.Crystal_grow_method_cit_ID' '_Citation.ID'
'_Sample.Crystal_grow_seeding_cit_ID' '_Citation.ID'
'_Sample_citation.Citation_ID' '_Citation.ID'
'_Sample_condition_citation.Citation_ID' '_Citation.ID'
'_Entity_purity_citation.Citation_ID' '_Citation.ID'
'_Software_citation.Citation_ID' '_Citation.ID'
'_Method_citation.Citation_ID' '_Citation.ID'
'_Mass_spec_citation.Citation_ID' '_Citation.ID'
'_Mass_spectrometer_view.Citation_ID' '_Citation.ID'
'_NMR_spectrometer_citation.Citation_ID' '_Citation.ID'
'_NMR_spectrometer_view.Citation_ID' '_Citation.ID'
'_NMR_spectrometer_probe_citation.Citation_ID' '_Citation.ID'
'_NMR_experiment_citation.Citation_ID' '_Citation.ID'
'_Computer_citation.Citation_ID' '_Citation.ID'
'_Chem_shift_ref.Indirect_shift_ratio_cit_ID' '_Citation.ID'
'_Chem_shift_ref.Correction_val_cit_ID' '_Citation.ID'
'_H_exch_protection_factor_list.Std_values_source_cit_ID' '_Citation.ID'
'_Karplus_equation.Citation_ID' '_Citation.ID'
stop_
_item_type.code 'int'
save_
save__Citation.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Citation.Name'
_item.category_id 'Citation'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
citation 1
;
stop_
save_
save__Citation.Class
_item_description.description
;
Keyword defining the citation as the key citation for the entry or a citation
used as a referenece in the entry.
;
_item.name '_Citation.Class'
_item.category_id 'Citation'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag yes
_item_type.code 'line'
_item_default.value 'entry citation'
loop_
_item_enumeration.value
_item_enumeration.detail
'entry citation' ?
'reference citation' ?
stop_
loop_
_item_examples.case
;
entry citation
;
stop_
save_
save__Citation.CAS_abstract_code
_item_description.description
;
Code from the Chemical Abstract Services assigned to this citation.
;
_item.name '_Citation.CAS_abstract_code'
_item.category_id 'Citation'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Citation.MEDLINE_UI_code
_item_description.description
;
MEDLINE uniform identification code assigned to the publication described
in the saveframe.
;
_item.name '_Citation.MEDLINE_UI_code'
_item.category_id 'Citation'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Citation.DOI
_item_description.description
;
The digital object identifier assigned to the citation.
;
_item.name '_Citation.DOI'
_item.category_id 'Citation'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
10.1000/182
;
stop_
save_
save__Citation.PubMed_ID
_item_description.description
;
The identification code assigned to the publication by PubMed. If this
code is available no other information regarding the publication needs to be entered
in the deposition.
;
_item.name '_Citation.PubMed_ID'
_item.category_id 'Citation'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
12815265
;
stop_
save_
save__Citation.Full_citation
_item_description.description
;
Full publication citation including authors title journal page numbers
year or equivalent information for the type of publication given.
;
_item.name '_Citation.Full_citation'
_item.category_id 'Citation'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Citation.Title
_item_description.description
;
Title for the publication.
;
_item.name '_Citation.Title'
_item.category_id 'Citation'
_item.mandatory_code no
_item_type.code 'text'
loop_
_item_examples.case
;
'1H and 15N Assigned Chemical Shifts for RNase A'
;
stop_
save_
save__Citation.Status
_item_description.description
;
Status for the current publication (in preparation submitted in press published)
;
_item.name '_Citation.Status'
_item.category_id 'Citation'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag yes
_item_type.code 'line'
_item_default.value 'in preparation'
loop_
_item_enumeration.value
_item_enumeration.detail
'in preparation' ?
submitted ?
'in press' ?
published ?
retracted ?
na ?
stop_
loop_
_item_examples.case
;
submitted
;
stop_
save_
save__Citation.Type
_item_description.description
;
Descriptive word that defines the kind of publication reported (journal;
book; thesis; etc.)
;
_item.name '_Citation.Type'
_item.category_id 'Citation'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag yes
_item_type.code 'line'
_item_default.value 'journal'
loop_
_item_enumeration.value
_item_enumeration.detail
journal ?
book ?
'book chapter' ?
thesis ?
abstract ?
'personal communication' ?
internet ?
'BMRB only' ?
'other publication' ?
stop_
loop_
_item_examples.case
;
journal
;
stop_
save_
save__Citation.Journal_abbrev
_item_description.description
;
Standard abbreviation for journals used by the Chemical Abstract Services.
Depositors are required to provide a value for this field. If the data in
the deposition are related to a JBNMR paper, the value must be 'J. Biol. NMR' to
alert the BMRB annotators so that the deposition is properly processed. If the
depositor truly does not know the journal a value of 'not known' is acceptable.
;
_item.name '_Citation.Journal_abbrev'
_item.category_id 'Citation'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
'Not known' ?
'Arch. Biochem. Biophys.' ?
Biochemistry ?
'Biochem. Biophys. Res. Commun.' ?
'Biochem. J.' ?
'Biochim. Biophys. Acta' ?
'Biomol. NMR Assignments' ?
'Biophys. J.' ?
Biopolymers ?
Cell ?
'EMBO J.' ?
'Eur. J. Biochem.' ?
'FEBS Lett.' ?
'Inorg. Chem.' ?
'Int. J. Pept. Protein Res.' ?
'J. Am. Chem. Soc.' ?
'J. Biochem.' ?
'J. Biol. Chem.' ?
'J. Biol. Inorg. Chem.' ?
'J. Biomol. NMR' ?
'J. Biomol. Struct. Dyn.' ?
'J. Inorg. Biochem.' ?
'J. Magn. Reson.' ?
'J. Mol. Biol.' ?
'J. Pept. Res.' ?
'J. Protein Chem.' ?
'Mol. Cell' ?
Nature ?
'Nat. Struct. Biol.' ?
'Nucleic Acids Res.' ?
'Proc. Natl. Acad. Sci. U.S.A.' ?
'Protein Eng.' ?
Proteins ?
'Protein Sci.' ?
'Proteins: Struct. Funct. Genet.' ?
RNA ?
Science ?
Structure ?
'Structure (Cambridge, MA, U.S.)' ?
stop_
loop_
_item_examples.case
;
J. Biomol. NMR
;
stop_
save_
save__Citation.Journal_name_full
_item_description.description
;
Full name used by the journal.
;
_item.name '_Citation.Journal_name_full'
_item.category_id 'Citation'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
Journal of Biomolecular NMR
;
stop_
save_
save__Citation.Journal_volume
_item_description.description
;
Volume designation used by the journal.
;
_item.name '_Citation.Journal_volume'
_item.category_id 'Citation'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
23
;
stop_
save_
save__Citation.Journal_issue
_item_description.description
;
Issue designation used by the journal.
;
_item.name '_Citation.Journal_issue'
_item.category_id 'Citation'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
4
;
stop_
save_
save__Citation.Journal_ASTM
_item_description.description
;
ASTM identification code for the journal.
;
_item.name '_Citation.Journal_ASTM'
_item.category_id 'Citation'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Citation.Journal_ISSN
_item_description.description
;
An International Standard Serial Number (ISSN) is a unique eight-digit
number used to identify a print or electronic periodical publication.
;
_item.name '_Citation.Journal_ISSN'
_item.category_id 'Citation'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Citation.Journal_CSD
_item_description.description
;
CSD identification code for the journal.
;
_item.name '_Citation.Journal_CSD'
_item.category_id 'Citation'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Citation.Book_title
_item_description.description
;
The name of the book where the citation is located.
;
_item.name '_Citation.Book_title'
_item.category_id 'Citation'
_item.mandatory_code no
_item_type.code 'text'
loop_
_item_examples.case
;
NMR Studies of Calcium Binding Proteins
;
stop_
save_
save__Citation.Book_chapter_title
_item_description.description
;
Title of the chapter from the book
;
_item.name '_Citation.Book_chapter_title'
_item.category_id 'Citation'
_item.mandatory_code no
_item_type.code 'text'
loop_
_item_examples.case
;
Calmodulin
;
stop_
save_
save__Citation.Book_volume
_item_description.description
;
Volume designation for the book.
;
_item.name '_Citation.Book_volume'
_item.category_id 'Citation'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
2
;
stop_
save_
save__Citation.Book_series
_item_description.description
;
Series designation for the book
;
_item.name '_Citation.Book_series'
_item.category_id 'Citation'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
12
;
stop_
save_
save__Citation.Book_publisher
_item_description.description
;
Publisher of the book
;
_item.name '_Citation.Book_publisher'
_item.category_id 'Citation'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
Wiley & Sons
;
stop_
save_
save__Citation.Book_publisher_city
_item_description.description
;
City where the book publisher is located
;
_item.name '_Citation.Book_publisher_city'
_item.category_id 'Citation'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
New York
;
stop_
save_
save__Citation.Book_ISBN
_item_description.description
;
ISBN code assigned to the book.
;
_item.name '_Citation.Book_ISBN'
_item.category_id 'Citation'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Citation.Conference_title
_item_description.description
;
Title of the conference
;
_item.name '_Citation.Conference_title'
_item.category_id 'Citation'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
Frontiers in NMR VI
;
stop_
save_
save__Citation.Conference_site
_item_description.description
;
Site of the conference, city, resort, etc.
;
_item.name '_Citation.Conference_site'
_item.category_id 'Citation'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
Keystone
;
stop_
save_
save__Citation.Conference_state_province
_item_description.description
;
State, province, etc. where conference took place
;
_item.name '_Citation.Conference_state_province'
_item.category_id 'Citation'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
Colorado
;
stop_
save_
save__Citation.Conference_country
_item_description.description
;
Country where conference was located
;
_item.name '_Citation.Conference_country'
_item.category_id 'Citation'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
USA
;
stop_
save_
save__Citation.Conference_start_date
_item_description.description
;
Date conference began
;
_item.name '_Citation.Conference_start_date'
_item.category_id 'Citation'
_item.mandatory_code no
_item_type.code 'yyyy-mm-dd'
loop_
_item_examples.case
;
1998-02-09
;
stop_
save_
save__Citation.Conference_end_date
_item_description.description
;
Date conference ended
;
_item.name '_Citation.Conference_end_date'
_item.category_id 'Citation'
_item.mandatory_code no
_item_type.code 'yyyy-mm-dd'
loop_
_item_examples.case
;
1998-02-15
;
stop_
save_
save__Citation.Conference_abstract_number
_item_description.description
;
Code assigned to the conference abstract
;
_item.name '_Citation.Conference_abstract_number'
_item.category_id 'Citation'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
125
;
stop_
save_
save__Citation.Thesis_institution
_item_description.description
;
Academic or research institution that granted the degree awarded for the
thesis cited in the saveframe.
;
_item.name '_Citation.Thesis_institution'
_item.category_id 'Citation'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
Purdue University
;
stop_
save_
save__Citation.Thesis_institution_city
_item_description.description
;
City where the institution awarding the degree is located.
;
_item.name '_Citation.Thesis_institution_city'
_item.category_id 'Citation'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
West Lafayette
;
stop_
save_
save__Citation.Thesis_institution_country
_item_description.description
;
Country where the institution awarding the degree is located.
;
_item.name '_Citation.Thesis_institution_country'
_item.category_id 'Citation'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
USA
;
stop_
save_
save__Citation.WWW_URL
_item_description.description
;
A World Wide Web universal locator that identifies the location of the
cited material on the WWW.
;
_item.name '_Citation.WWW_URL'
_item.category_id 'Citation'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Citation.Page_first
_item_description.description
;
First page of the published article
;
_item.name '_Citation.Page_first'
_item.category_id 'Citation'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
123
;
stop_
save_
save__Citation.Page_last
_item_description.description
;
Last page of the published article
;
_item.name '_Citation.Page_last'
_item.category_id 'Citation'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
145
;
stop_
save_
save__Citation.Year
_item_description.description
;
Calendar year when the article was published.
;
_item.name '_Citation.Year'
_item.category_id 'Citation'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
2003
;
stop_
save_
save__Citation.Details
_item_description.description
;
Additional information relevant to the data in the current saveframe or
to a specific data item is entered as a value to this tag. The information entered
must supplement information already present. Whenever possible data should
associated with specific data tags and not included in the value to a '_Details' tag.
;
_item.name '_Citation.Details'
_item.category_id 'Citation'
_item.mandatory_code no
_item_type.code 'text'
loop_
_item_examples.case
;
The first and second authors contributed equally to this publication.
;
stop_
save_
save_Citation_author
_category.description
;
Items in the citation_author category define the authors and the order of the names for a citation.
;
_category.id 'Citation_author'
_category.mandatory_code yes
loop_
_category_key.name
'_Citation_author.Ordinal'
'_Citation_author.Entry_ID'
'_Citation_author.Citation_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'citations'
stop_
save_
save__Citation_author.Ordinal
_item_description.description
;
Integer value defining the position of the author's name in the list of authors.
;
_item.name '_Citation_author.Ordinal'
_item.category_id 'Citation_author'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Citation_author.Given_name
_item_description.description
;
The name given the author at birth or currently used by the author for
publication purposes. Can be an initial if the author uses a second name as a full
name when publishing.
;
_item.name '_Citation_author.Given_name'
_item.category_id 'Citation_author'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
John
;
stop_
save_
save__Citation_author.Family_name
_item_description.description
;
The family name of the author.
;
_item.name '_Citation_author.Family_name'
_item.category_id 'Citation_author'
_item.mandatory_code yes
_item_type.code 'line'
loop_
_item_examples.case
;
Doe
;
stop_
save_
save__Citation_author.First_initial
_item_description.description
;
Initial of the author's first name.
;
_item.name '_Citation_author.First_initial'
_item.category_id 'Citation_author'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
J.
;
stop_
save_
save__Citation_author.Middle_initials
_item_description.description
;
The initials for the author's middle names. A name can be used here, if
the author uses a middle name for publications.
;
_item.name '_Citation_author.Middle_initials'
_item.category_id 'Citation_author'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
L.R.
;
stop_
save_
save__Citation_author.Family_title
_item_description.description
;
A common family title (not a professional title).
;
_item.name '_Citation_author.Family_title'
_item.category_id 'Citation_author'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'code'
loop_
_item_enumeration.value
_item_enumeration.detail
Sr. Senior
Jr. Junior
I First
II Second
III Third
IV Fourth
V Fifth
stop_
loop_
_item_examples.case
;
Jr.
;
stop_
save_
save__Citation_author.ORCID
_item_description.description
;
Unique personal identifier for researchers(Open Researcher and Contributor
ID) used to link a researcher to their publications and grants.
;
_item.name '_Citation_author.ORCID'
_item.category_id 'Citation_author'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Citation_author.Sf_ID
_item_description.description
;
Pointer to '_Citation.Sf_ID'
;
_item.name '_Citation_author.Sf_ID'
_item.category_id 'Citation_author'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Citation_author.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Citation_author.Entry_ID'
_item.category_id 'Citation_author'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Citation_author.Citation_ID
_item_description.description
;
Pointer to '_Citation.ID'
;
_item.name '_Citation_author.Citation_ID'
_item.category_id 'Citation_author'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Citation_keyword
_category.description
;
Items in the citation_keyword category capture keywords that describe the contents of a citation.
;
_category.id 'Citation_keyword'
_category.mandatory_code yes
loop_
_category_key.name
'_Citation_keyword.Keyword'
'_Citation_keyword.Entry_ID'
'_Citation_keyword.Citation_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'citations'
stop_
save_
save__Citation_keyword.Keyword
_item_description.description
;
A single word or very brief phrase that characterizes the citation.
;
_item.name '_Citation_keyword.Keyword'
_item.category_id 'Citation_keyword'
_item.mandatory_code yes
_item_type.code 'line'
loop_
_item_examples.case
;
NMR
;
stop_
save_
save__Citation_keyword.Sf_ID
_item_description.description
;
Pointer to '_Citation.Sf_ID'
;
_item.name '_Citation_keyword.Sf_ID'
_item.category_id 'Citation_keyword'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Citation_keyword.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Citation_keyword.Entry_ID'
_item.category_id 'Citation_keyword'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Citation_keyword.Citation_ID
_item_description.description
;
Pointer to '_Citation.ID'
;
_item.name '_Citation_keyword.Citation_ID'
_item.category_id 'Citation_keyword'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Citation_editor
_category.description
;
Items in the citation_editor category define the editors and the order of the names for a citation.
;
_category.id 'Citation_editor'
_category.mandatory_code yes
loop_
_category_key.name
'_Citation_editor.Ordinal'
'_Citation_editor.Entry_ID'
'_Citation_editor.Citation_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'citations'
stop_
save_
save__Citation_editor.Ordinal
_item_description.description
;
Integer value defining the position of the editor's name in the list of editors.
;
_item.name '_Citation_editor.Ordinal'
_item.category_id 'Citation_editor'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Citation_editor.Given_name
_item_description.description
;
The name given the editor at birth or currently used by the editor for
publication purposes. Can be an initial if the editor uses a second name as a full
name when publishing.
;
_item.name '_Citation_editor.Given_name'
_item.category_id 'Citation_editor'
_item.mandatory_code yes
_item_type.code 'line'
loop_
_item_examples.case
;
John
;
stop_
save_
save__Citation_editor.Family_name
_item_description.description
;
The family name of the editor.
;
_item.name '_Citation_editor.Family_name'
_item.category_id 'Citation_editor'
_item.mandatory_code yes
_item_type.code 'line'
loop_
_item_examples.case
;
Doe
;
stop_
save_
save__Citation_editor.First_initial
_item_description.description
;
The editor's initial for their first name.
;
_item.name '_Citation_editor.First_initial'
_item.category_id 'Citation_editor'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
T.
;
stop_
save_
save__Citation_editor.Middle_initials
_item_description.description
;
The initials for the editor's middle names. A name can be used here, if
the editor uses a middle name for publications.
;
_item.name '_Citation_editor.Middle_initials'
_item.category_id 'Citation_editor'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
G.
;
stop_
save_
save__Citation_editor.Family_title
_item_description.description
;
A common family title (not a professional title).
;
_item.name '_Citation_editor.Family_title'
_item.category_id 'Citation_editor'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
Sr. Senior
Jr. Junior
I First
II Second
III Third
IV Fourth
V Fifth
stop_
loop_
_item_examples.case
;
II
;
stop_
save_
save__Citation_editor.Sf_ID
_item_description.description
;
Pointer to '_Citation.Sf_ID'
;
_item.name '_Citation_editor.Sf_ID'
_item.category_id 'Citation_editor'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Citation_editor.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Citation_editor.Entry_ID'
_item.category_id 'Citation_editor'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Citation_editor.Citation_ID
_item_description.description
;
Pointer to '_Citation.ID'
;
_item.name '_Citation_editor.Citation_ID'
_item.category_id 'Citation_editor'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Assembly
_category.description
;
Items in the assembly category describe the molecular assembly studied.
;
_category.id 'Assembly'
_category.mandatory_code yes
loop_
_category_key.name
'_Assembly.Entry_ID'
'_Assembly.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'assembly'
stop_
save_
save__Assembly.Sf_category
_item_description.description
;
Category assigned to the information in the saveframe.
;
_item.name '_Assembly.Sf_category'
_item.category_id 'Assembly'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Assembly.Sf_framecode
_item_description.description
;
A descriptive label for the molecular assembly studied.
;
_item.name '_Assembly.Sf_framecode'
_item.category_id 'Assembly'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Assembly.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Assembly.Entry_ID'
_item.category_id 'Assembly'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Assembly.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Assembly.Sf_ID' 'Assembly' yes
'_Entity_deleted_atom.Sf_ID' 'Entity_deleted_atom' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Entity_deleted_atom.Sf_ID' '_Assembly.Sf_ID'
stop_
_item_type.code 'int'
save_
save__Assembly.ID
_item_description.description
;
A code that uniquely identifies the molecular assembly described in the
saveframe.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Assembly.ID' 'Assembly' yes
'_Assembly_type.Assembly_ID' 'Assembly_type' yes
'_Entity_assembly.Assembly_ID' 'Entity_assembly' yes
'_Bond.Assembly_ID' 'Bond' yes
'_Entity_deleted_atom.Assembly_ID' 'Entity_deleted_atom' yes
'_Struct_asym.Assembly_ID' 'Struct_asym' yes
'_Assembly_db_link.Assembly_ID' 'Assembly_db_link' yes
'_Assembly_common_name.Assembly_ID' 'Assembly_common_name' yes
'_Assembly_systematic_name.Assembly_ID' 'Assembly_systematic_name' yes
'_Assembly_interaction.Assembly_ID' 'Assembly_interaction' yes
'_Chem_comp_assembly.Assembly_ID' 'Chem_comp_assembly' yes
'_PDBX_poly_seq_scheme.Assembly_ID' 'PDBX_poly_seq_scheme' yes
'_PDBX_nonpoly_scheme.Assembly_ID' 'PDBX_nonpoly_scheme' yes
'_Atom_type.Assembly_ID' 'Atom_type' yes
'_Atom.Assembly_ID' 'Atom' yes
'_Assembly_bio_function.Assembly_ID' 'Assembly_bio_function' yes
'_Angle.Assembly_ID' 'Angle' yes
'_Torsion_angle.Assembly_ID' 'Torsion_angle' yes
'_Assembly_segment.Assembly_ID' 'Assembly_segment' yes
'_Assembly_segment_description.Assembly_ID' 'Assembly_segment_description' yes
'_Assembly_keyword.Assembly_ID' 'Assembly_keyword' yes
'_Assembly_citation.Assembly_ID' 'Assembly_citation' yes
'_Author_annotation.Assembly_ID' 'Author_annotation' yes
'_Sample_component.Assembly_ID' 'Sample_component' yes
'_Chemical_rate.Assembly_ID' 'Chemical_rate' yes
'_Auto_relaxation.Assembly_ID' 'Auto_relaxation' yes
'_Theoretical_auto_relaxation.Assembly_ID' 'Theoretical_auto_relaxation' yes
'_Binding_result.Assembly_ID' 'Binding_result' yes
'_Binding_partners.Assembly_ID' 'Binding_partners' yes
'_Struct_anno_char.Assembly_ID' 'Struct_anno_char' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Assembly_type.Assembly_ID' '_Assembly.ID'
'_Entity_assembly.Assembly_ID' '_Assembly.ID'
'_Bond.Assembly_ID' '_Assembly.ID'
'_Entity_deleted_atom.Assembly_ID' '_Assembly.ID'
'_Struct_asym.Assembly_ID' '_Assembly.ID'
'_Assembly_db_link.Assembly_ID' '_Assembly.ID'
'_Assembly_common_name.Assembly_ID' '_Assembly.ID'
'_Assembly_systematic_name.Assembly_ID' '_Assembly.ID'
'_Assembly_interaction.Assembly_ID' '_Assembly.ID'
'_Chem_comp_assembly.Assembly_ID' '_Assembly.ID'
'_PDBX_poly_seq_scheme.Assembly_ID' '_Assembly.ID'
'_PDBX_nonpoly_scheme.Assembly_ID' '_Assembly.ID'
'_Atom_type.Assembly_ID' '_Assembly.ID'
'_Atom.Assembly_ID' '_Assembly.ID'
'_Assembly_bio_function.Assembly_ID' '_Assembly.ID'
'_Angle.Assembly_ID' '_Assembly.ID'
'_Torsion_angle.Assembly_ID' '_Assembly.ID'
'_Assembly_segment.Assembly_ID' '_Assembly.ID'
'_Assembly_segment_description.Assembly_ID' '_Assembly.ID'
'_Assembly_keyword.Assembly_ID' '_Assembly.ID'
'_Assembly_citation.Assembly_ID' '_Assembly.ID'
'_Author_annotation.Assembly_ID' '_Assembly.ID'
'_Sample_component.Assembly_ID' '_Assembly.ID'
'_Chemical_rate.Assembly_ID' '_Assembly.ID'
'_Auto_relaxation.Assembly_ID' '_Assembly.ID'
'_Theoretical_auto_relaxation.Assembly_ID' '_Assembly.ID'
'_Binding_result.Assembly_ID' '_Assembly.ID'
'_Binding_partners.Assembly_ID' '_Assembly.ID'
'_Struct_anno_char.Assembly_ID' '_Assembly.ID'
stop_
_item_type.code 'int'
save_
save__Assembly.Name
_item_description.description
;
Brief descriptive name for the molecular assembly studied.
;
_item.name '_Assembly.Name'
_item.category_id 'Assembly'
_item.mandatory_code yes
_item_type.code 'line'
loop_
_item_examples.case
;
'p53 tetramer'
;
stop_
save_
save__Assembly.BMRB_code
_item_description.description
;
Unique identifier for the molecular system in the BMRB library of molecular
system definitions.
;
_item.name '_Assembly.BMRB_code'
_item.category_id 'Assembly'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Assembly.Number_of_components
_item_description.description
;
An integer that represents the total number of molecular components that
comprise the molecular system.
;
_item.name '_Assembly.Number_of_components'
_item.category_id 'Assembly'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
4
;
stop_
save_
save__Assembly.Organic_ligands
_item_description.description
;
Total number of organic ligands known to exist in the full molecular system.
;
_item.name '_Assembly.Organic_ligands'
_item.category_id 'Assembly'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Assembly.Metal_ions
_item_description.description
;
Total number of metal ions known to exist in the molecular system
;
_item.name '_Assembly.Metal_ions'
_item.category_id 'Assembly'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Assembly.Non_standard_bonds
_item_description.description
;
The molecular assembly contains covalent bonds such as cross-linking disulfide
bonds; non-standard residue-residue bonds; ligand-residue bonds; or metal
coordination bonds.
;
_item.name '_Assembly.Non_standard_bonds'
_item.category_id 'Assembly'
_item.mandatory_code no
_item_type.code 'yes_no'
loop_
_item_examples.case
;
yes
;
stop_
save_
save__Assembly.Ambiguous_conformational_states
_item_description.description
;
A yes/no flag automatically filled in by BMRB software on the basis of
the information (tag _Molecule_ambiguous conformational_states) provided in the
saveframes used to described the molecules in the system.
;
_item.name '_Assembly.Ambiguous_conformational_states'
_item.category_id 'Assembly'
_item.mandatory_code no
_item_type.code 'yes_no'
loop_
_item_examples.case
;
yes
;
stop_
save_
save__Assembly.Ambiguous_chem_comp_sites
_item_description.description
;
A yes/no flag automatically filled in by BMRB software on the basis of
information (tag _Mol_ambiguous_moiety_sites) provided in the saveframes used to
described the molecules in the system.
;
_item.name '_Assembly.Ambiguous_chem_comp_sites'
_item.category_id 'Assembly'
_item.mandatory_code no
_item_type.code 'yes_no'
loop_
_item_examples.case
;
yes
;
stop_
save_
save__Assembly.Molecules_in_chemical_exchange
_item_description.description
;
A yes/no flag that indicates when two molecular components in the system
are in chemical exchange (I.e. a ligand that exists in both the free and bound state).
;
_item.name '_Assembly.Molecules_in_chemical_exchange'
_item.category_id 'Assembly'
_item.mandatory_code no
_item_type.code 'yes_no'
loop_
_item_examples.case
;
yes
;
stop_
save_
save__Assembly.Paramagnetic
_item_description.description
;
A Yes or No flag used to describe whether the system is paramagnetic.
;
_item.name '_Assembly.Paramagnetic'
_item.category_id 'Assembly'
_item.mandatory_code yes
_item_type.code 'yes_no'
loop_
_item_examples.case
;
yes
;
stop_
save_
save__Assembly.Thiol_state
_item_description.description
;
Description of the state of the thiol groups in the molecular system.
;
_item.name '_Assembly.Thiol_state'
_item.category_id 'Assembly'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
'all disulfide bound' ?
'all other bound' ?
'all free' ?
'not present' ?
'not available' ?
unknown ?
'not reported' ?
'free and disulfide bound' ?
'free and other bound' ?
'free disulfide and other bound' ?
'disulfide and other bound' ?
stop_
loop_
_item_examples.case
;
all disulfide bound
;
stop_
save_
save__Assembly.Molecular_mass
_item_description.description
;
Mass of the molecular system in Daltons. This value may be approximate.
;
_item.name '_Assembly.Molecular_mass'
_item.category_id 'Assembly'
_item.mandatory_code no
_item_type.code 'float'
loop_
_item_examples.case
;
17600
;
stop_
save_
save__Assembly.Enzyme_commission_number
_item_description.description
;
The Enzyme Commission decimal code (number) assigned to the protein or
molecular assembly, if available.
;
_item.name '_Assembly.Enzyme_commission_number'
_item.category_id 'Assembly'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
2.1.5.8.2
;
stop_
save_
save__Assembly.Details
_item_description.description
;
Text description for the molecular system studied.
;
_item.name '_Assembly.Details'
_item.category_id 'Assembly'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Assembly.DB_query_date
_item_description.description
;
Date the database was queried to derive links to the molecular assembly
studied. GenBank is the database queried for these links.
;
_item.name '_Assembly.DB_query_date'
_item.category_id 'Assembly'
_item.mandatory_code no
_item_type.code 'yyyy-mm-dd'
save_
save__Assembly.DB_query_revised_last_date
_item_description.description
;
The last date when new links to the molecular assembly were found through
the database query.
;
_item.name '_Assembly.DB_query_revised_last_date'
_item.category_id 'Assembly'
_item.mandatory_code no
_item_type.code 'yyyy-mm-dd'
save_
save_Assembly_type
_category.description
;
Items in the assembly_type category describe the kind of assembly studied. These are keywords that are specific to a description of the assembly in terms of the types and number of components that make up the assembly.
;
_category.id 'Assembly_type'
_category.mandatory_code yes
loop_
_category_key.name
'_Assembly_type.Type'
'_Assembly_type.Entry_ID'
'_Assembly_type.Assembly_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'assembly'
stop_
save_
save__Assembly_type.Type
_item_description.description
;
Enumerated list of brief descriptive phrases that provide a loose way of
classifying the system. A system may fit more than one item in the list and all
appropriate values may be used for any specific system.
;
_item.name '_Assembly_type.Type'
_item.category_id 'Assembly_type'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
peptide ?
'protein monomer' ?
'protein homo-multimer' ?
'protein hetero-multimer' ?
'RNA single strand' ?
'RNA double strand' ?
'DNA single strand' ?
'DNA double strand' ?
'DNA-RNA hybrid' ?
polysaccharide ?
'protein-nucleic acid complex' ?
'protein-inhibitor complex' ?
'protein-drug complex' ?
'protein-ligand complex' ?
'protein-protein complex' ?
'protein-DNA complex' ?
'protein-DNA-ligand complex' ?
'protein-DNA-inhibitor complex' ?
'protein-RNA complex' ?
'protein-RNA-ligand complex' ?
'protein-RNA-inhibitor complex' ?
'protein-carbohydrate complex' ?
'DNA-drug complex' ?
'DNA-RNA complex' ?
'RNA-drug complex' ?
non-polymer ?
stop_
loop_
_item_examples.case
;
protein monomer
;
stop_
save_
save__Assembly_type.Sf_ID
_item_description.description
;
Pointer to '_Assembly.Sf_ID'
;
_item.name '_Assembly_type.Sf_ID'
_item.category_id 'Assembly_type'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Assembly_type.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Assembly_type.Entry_ID'
_item.category_id 'Assembly_type'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Assembly_type.Assembly_ID
_item_description.description
;
Pointer to '_Assembly.ID'
;
_item.name '_Assembly_type.Assembly_ID'
_item.category_id 'Assembly_type'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Entity_assembly
_category.description
;
Items in the entity_assembly category identify each molecule in the molecular assembly.
;
_category.id 'Entity_assembly'
_category.mandatory_code yes
loop_
_category_key.name
'_Entity_assembly.ID'
'_Entity_assembly.Entry_ID'
'_Entity_assembly.Assembly_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'assembly'
stop_
save_
save__Entity_assembly.ID
_item_description.description
;
Unique identifier for each component in the entity assembly.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Entity_assembly.ID' 'Entity_assembly' yes
'_Bond.Entity_assembly_ID_1' 'Bond' yes
'_Bond.Entity_assembly_ID_2' 'Bond' yes
'_Entity_deleted_atom.Entity_assembly_ID' 'Entity_deleted_atom' yes
'_Assembly_interaction.Entity_assembly_ID_1' 'Assembly_interaction' yes
'_Assembly_interaction.Entity_assembly_ID_2' 'Assembly_interaction' yes
'_Chem_comp_assembly.Entity_assembly_ID' 'Chem_comp_assembly' yes
'_PDBX_poly_seq_scheme.Entity_assembly_ID' 'PDBX_poly_seq_scheme' yes
'_PDBX_nonpoly_scheme.Entity_assembly_ID' 'PDBX_nonpoly_scheme' yes
'_Atom.Entity_assembly_ID' 'Atom' yes
'_Angle.Entity_assembly_ID_1' 'Angle' yes
'_Angle.Entity_assembly_ID_2' 'Angle' yes
'_Angle.Entity_assembly_ID_3' 'Angle' yes
'_Torsion_angle.Entity_assembly_ID_1' 'Torsion_angle' yes
'_Torsion_angle.Entity_assembly_ID_2' 'Torsion_angle' yes
'_Torsion_angle.Entity_assembly_ID_3' 'Torsion_angle' yes
'_Torsion_angle.Entity_assembly_ID_4' 'Torsion_angle' yes
'_Assembly_segment.Entity_assembly_ID' 'Assembly_segment' yes
'_Author_annotation.Entity_assembly_ID' 'Author_annotation' yes
'_Subsystem_component.Entity_assembly_ID' 'Subsystem_component' yes
'_Atom_chem_shift.Entity_assembly_ID' 'Atom_chem_shift' yes
'_Theoretical_chem_shift.Entity_assembly_ID' 'Theoretical_chem_shift' yes
'_Coupling_constant.Entity_assembly_ID_1' 'Coupling_constant' yes
'_Coupling_constant.Entity_assembly_ID_2' 'Coupling_constant' yes
'_Theoretical_coupling_constant.Entity_assembly_ID_1' 'Theoretical_coupling_constant' yes
'_Theoretical_coupling_constant.Entity_assembly_ID_2' 'Theoretical_coupling_constant' yes
'_Assigned_peak_chem_shift.Entity_assembly_ID' 'Assigned_peak_chem_shift' yes
'_Peak_row_format.Entity_assembly_ID_1' 'Peak_row_format' yes
'_Peak_row_format.Entity_assembly_ID_2' 'Peak_row_format' yes
'_Peak_row_format.Entity_assembly_ID_3' 'Peak_row_format' yes
'_Peak_row_format.Entity_assembly_ID_4' 'Peak_row_format' yes
'_Peak_row_format.Entity_assembly_ID_5' 'Peak_row_format' yes
'_Assigned_spectral_transition.Entity_assembly_ID' 'Assigned_spectral_transition' yes
'_Resonance_assignment.Entity_assembly_ID' 'Resonance_assignment' yes
'_Spin_system.Entity_assembly_ID' 'Spin_system' yes
'_Isotope_effect.Entity_assembly_ID' 'Isotope_effect' yes
'_Isotope_label_pattern.Entity_assembly_ID' 'Isotope_label_pattern' yes
'_Chem_shift_perturbation.Entity_assembly_ID' 'Chem_shift_perturbation' yes
'_CS_anisotropy.Entity_assembly_ID' 'CS_anisotropy' yes
'_RDC.Entity_assembly_ID_1' 'RDC' yes
'_RDC.Entity_assembly_ID_2' 'RDC' yes
'_Dipolar_coupling.Entity_assembly_ID_1' 'Dipolar_coupling' yes
'_Dipolar_coupling.Entity_assembly_ID_2' 'Dipolar_coupling' yes
'_Spectral_density.Entity_assembly_ID' 'Spectral_density' yes
'_Other_data.Entity_assembly_ID' 'Other_data' yes
'_Chemical_rate.Entity_assembly_ID' 'Chemical_rate' yes
'_H_exch_rate.Entity_assembly_ID' 'H_exch_rate' yes
'_H_exch_protection_factor.Entity_assembly_ID' 'H_exch_protection_factor' yes
'_Homonucl_NOE.Entity_assembly_ID_1' 'Homonucl_NOE' yes
'_Homonucl_NOE.Entity_assembly_ID_2' 'Homonucl_NOE' yes
'_Heteronucl_NOE.Entity_assembly_ID_1' 'Heteronucl_NOE' yes
'_Heteronucl_NOE.Entity_assembly_ID_2' 'Heteronucl_NOE' yes
'_Theoretical_heteronucl_NOE.Entity_assembly_ID_1' 'Theoretical_heteronucl_NOE' yes
'_Theoretical_heteronucl_NOE.Entity_assembly_ID_2' 'Theoretical_heteronucl_NOE' yes
'_T1.Entity_assembly_ID' 'T1' yes
'_Theoretical_T1.Entity_assembly_ID' 'Theoretical_T1' yes
'_T1rho.Entity_assembly_ID' 'T1rho' yes
'_T2.Entity_assembly_ID' 'T2' yes
'_Theoretical_T2.Entity_assembly_ID' 'Theoretical_T2' yes
'_Auto_relaxation.Entity_assembly_ID' 'Auto_relaxation' yes
'_Theoretical_auto_relaxation.Entity_assembly_ID' 'Theoretical_auto_relaxation' yes
'_Dipole_dipole_relax.Entity_assembly_ID_1' 'Dipole_dipole_relax' yes
'_Dipole_dipole_relax.Entity_assembly_ID_2' 'Dipole_dipole_relax' yes
'_Cross_correlation_DD.Dipole_1_entity_assembly_ID_1' 'Cross_correlation_DD' yes
'_Cross_correlation_DD.Dipole_1_entity_assembly_ID_2' 'Cross_correlation_DD' yes
'_Cross_correlation_DD.Dipole_2_entity_assembly_ID_1' 'Cross_correlation_DD' yes
'_Cross_correlation_DD.Dipole_2_entity_assembly_ID_2' 'Cross_correlation_DD' yes
'_Theoretical_cross_correlation_DD.Dipole_1_entity_assembly_ID_1' 'Theoretical_cross_correlation_DD' yes
'_Theoretical_cross_correlation_DD.Dipole_1_entity_assembly_ID_2' 'Theoretical_cross_correlation_DD' yes
'_Theoretical_cross_correlation_DD.Dipole_2_entity_assembly_ID_1' 'Theoretical_cross_correlation_DD' yes
'_Theoretical_cross_correlation_DD.Dipole_2_entity_assembly_ID_2' 'Theoretical_cross_correlation_DD' yes
'_Cross_correlation_D_CSA.Dipole_entity_assembly_ID_1' 'Cross_correlation_D_CSA' yes
'_Cross_correlation_D_CSA.Dipole_entity_assembly_ID_2' 'Cross_correlation_D_CSA' yes
'_Cross_correlation_D_CSA.CSA_entity_assembly_ID_1' 'Cross_correlation_D_CSA' yes
'_Cross_correlation_D_CSA.CSA_entity_assembly_ID_2' 'Cross_correlation_D_CSA' yes
'_Order_param.Entity_assembly_ID' 'Order_param' yes
'_PH_titr_result.Atm_obs_entity_assembly_ID' 'PH_titr_result' yes
'_PH_titr_result.Atm_titr_entity_assembly_ID' 'PH_titr_result' yes
'_D_H_fractionation_factor.Entity_assembly_ID' 'D_H_fractionation_factor' yes
'_Binding_result.Atm_obs_entity_assembly_ID' 'Binding_result' yes
'_Binding_partners.Entity_assembly_ID' 'Binding_partners' yes
'_Deduced_secd_struct_exptl.Entity_assembly_ID' 'Deduced_secd_struct_exptl' yes
'_Deduced_secd_struct_feature.Entity_assembly_ID' 'Deduced_secd_struct_feature' yes
'_Deduced_H_bond.Heavy_atom_entity_assembly_ID_1' 'Deduced_H_bond' yes
'_Deduced_H_bond.Heavy_atom_entity_assembly_ID_2' 'Deduced_H_bond' yes
'_Deduced_H_bond.H_atom_entity_assembly_ID' 'Deduced_H_bond' yes
'_Local_structure_quality.Entity_assembly_ID' 'Local_structure_quality' yes
'_Atom_site.Label_entity_assembly_ID' 'Atom_site' yes
'_Rep_conf.Entity_assembly_ID' 'Rep_conf' yes
'_Angular_order_param.Entity_assembly_ID' 'Angular_order_param' yes
'_Tertiary_struct.Entity_assembly_ID' 'Tertiary_struct' yes
'_Struct_anno_char.Entity_assembly_ID' 'Struct_anno_char' yes
'_Secondary_struct.Entity_assembly_ID' 'Secondary_struct' yes
'_Bond_annotation.Entity_assembly_ID_1' 'Bond_annotation' yes
'_Bond_annotation.Entity_assembly_ID_2' 'Bond_annotation' yes
'_Structure_interaction.Entity_assembly_ID_1' 'Structure_interaction' yes
'_Structure_interaction.Entity_assembly_ID_2' 'Structure_interaction' yes
'_Other_struct_feature.Entity_assembly_ID' 'Other_struct_feature' yes
'_Tensor.Entity_assembly_ID' 'Tensor' yes
'_Interatomic_dist.Entity_assembly_ID_1' 'Interatomic_dist' yes
'_Interatomic_dist.Entity_assembly_ID_2' 'Interatomic_dist' yes
'_Gen_dist_constraint.Entity_assembly_ID_1' 'Gen_dist_constraint' yes
'_Gen_dist_constraint.Entity_assembly_ID_2' 'Gen_dist_constraint' yes
'_Dist_constraint.Entity_assembly_ID' 'Dist_constraint' yes
'_Floating_chirality.Entity_assembly_ID_1' 'Floating_chirality' yes
'_Floating_chirality.Entity_assembly_ID_2' 'Floating_chirality' yes
'_Torsion_angle_constraint.Entity_assembly_ID_1' 'Torsion_angle_constraint' yes
'_Torsion_angle_constraint.Entity_assembly_ID_2' 'Torsion_angle_constraint' yes
'_Torsion_angle_constraint.Entity_assembly_ID_3' 'Torsion_angle_constraint' yes
'_Torsion_angle_constraint.Entity_assembly_ID_4' 'Torsion_angle_constraint' yes
'_RDC_constraint_list.Tensor_entity_assembly_ID' 'RDC_constraint_list' yes
'_RDC_constraint.Entity_assembly_ID_1' 'RDC_constraint' yes
'_RDC_constraint.Entity_assembly_ID_2' 'RDC_constraint' yes
'_J_three_bond_constraint.Entity_assembly_ID_1' 'J_three_bond_constraint' yes
'_J_three_bond_constraint.Entity_assembly_ID_2' 'J_three_bond_constraint' yes
'_J_three_bond_constraint.Entity_assembly_ID_3' 'J_three_bond_constraint' yes
'_J_three_bond_constraint.Entity_assembly_ID_4' 'J_three_bond_constraint' yes
'_CA_CB_constraint.Entity_assembly_ID_1' 'CA_CB_constraint' yes
'_CA_CB_constraint.Entity_assembly_ID_2' 'CA_CB_constraint' yes
'_CA_CB_constraint.Entity_assembly_ID_3' 'CA_CB_constraint' yes
'_CA_CB_constraint.Entity_assembly_ID_4' 'CA_CB_constraint' yes
'_CA_CB_constraint.Entity_assembly_ID_5' 'CA_CB_constraint' yes
'_H_chem_shift_constraint.Entity_assembly_ID' 'H_chem_shift_constraint' yes
'_Other_constraint_list.Entity_assembly_ID' 'Other_constraint_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Bond.Entity_assembly_ID_1' '_Entity_assembly.ID'
'_Bond.Entity_assembly_ID_2' '_Entity_assembly.ID'
'_Entity_deleted_atom.Entity_assembly_ID' '_Entity_assembly.ID'
'_Assembly_interaction.Entity_assembly_ID_1' '_Entity_assembly.ID'
'_Assembly_interaction.Entity_assembly_ID_2' '_Entity_assembly.ID'
'_Chem_comp_assembly.Entity_assembly_ID' '_Entity_assembly.ID'
'_PDBX_poly_seq_scheme.Entity_assembly_ID' '_Entity_assembly.ID'
'_PDBX_nonpoly_scheme.Entity_assembly_ID' '_Entity_assembly.ID'
'_Atom.Entity_assembly_ID' '_Entity_assembly.ID'
'_Angle.Entity_assembly_ID_1' '_Entity_assembly.ID'
'_Angle.Entity_assembly_ID_2' '_Entity_assembly.ID'
'_Angle.Entity_assembly_ID_3' '_Entity_assembly.ID'
'_Torsion_angle.Entity_assembly_ID_1' '_Entity_assembly.ID'
'_Torsion_angle.Entity_assembly_ID_2' '_Entity_assembly.ID'
'_Torsion_angle.Entity_assembly_ID_3' '_Entity_assembly.ID'
'_Torsion_angle.Entity_assembly_ID_4' '_Entity_assembly.ID'
'_Assembly_segment.Entity_assembly_ID' '_Entity_assembly.ID'
'_Author_annotation.Entity_assembly_ID' '_Entity_assembly.ID'
'_Subsystem_component.Entity_assembly_ID' '_Entity_assembly.ID'
'_Atom_chem_shift.Entity_assembly_ID' '_Entity_assembly.ID'
'_Theoretical_chem_shift.Entity_assembly_ID' '_Entity_assembly.ID'
'_Coupling_constant.Entity_assembly_ID_1' '_Entity_assembly.ID'
'_Coupling_constant.Entity_assembly_ID_2' '_Entity_assembly.ID'
'_Theoretical_coupling_constant.Entity_assembly_ID_1' '_Entity_assembly.ID'
'_Theoretical_coupling_constant.Entity_assembly_ID_2' '_Entity_assembly.ID'
'_Assigned_peak_chem_shift.Entity_assembly_ID' '_Entity_assembly.ID'
'_Peak_row_format.Entity_assembly_ID_1' '_Entity_assembly.ID'
'_Peak_row_format.Entity_assembly_ID_2' '_Entity_assembly.ID'
'_Peak_row_format.Entity_assembly_ID_3' '_Entity_assembly.ID'
'_Peak_row_format.Entity_assembly_ID_4' '_Entity_assembly.ID'
'_Peak_row_format.Entity_assembly_ID_5' '_Entity_assembly.ID'
'_Assigned_spectral_transition.Entity_assembly_ID' '_Entity_assembly.ID'
'_Resonance_assignment.Entity_assembly_ID' '_Entity_assembly.ID'
'_Spin_system.Entity_assembly_ID' '_Entity_assembly.ID'
'_Isotope_effect.Entity_assembly_ID' '_Entity_assembly.ID'
'_Isotope_label_pattern.Entity_assembly_ID' '_Entity_assembly.ID'
'_Chem_shift_perturbation.Entity_assembly_ID' '_Entity_assembly.ID'
'_CS_anisotropy.Entity_assembly_ID' '_Entity_assembly.ID'
'_RDC.Entity_assembly_ID_1' '_Entity_assembly.ID'
'_RDC.Entity_assembly_ID_2' '_Entity_assembly.ID'
'_Dipolar_coupling.Entity_assembly_ID_1' '_Entity_assembly.ID'
'_Dipolar_coupling.Entity_assembly_ID_2' '_Entity_assembly.ID'
'_Spectral_density.Entity_assembly_ID' '_Entity_assembly.ID'
'_Other_data.Entity_assembly_ID' '_Entity_assembly.ID'
'_Chemical_rate.Entity_assembly_ID' '_Entity_assembly.ID'
'_H_exch_rate.Entity_assembly_ID' '_Entity_assembly.ID'
'_H_exch_protection_factor.Entity_assembly_ID' '_Entity_assembly.ID'
'_Homonucl_NOE.Entity_assembly_ID_1' '_Entity_assembly.ID'
'_Homonucl_NOE.Entity_assembly_ID_2' '_Entity_assembly.ID'
'_Heteronucl_NOE.Entity_assembly_ID_1' '_Entity_assembly.ID'
'_Heteronucl_NOE.Entity_assembly_ID_2' '_Entity_assembly.ID'
'_Theoretical_heteronucl_NOE.Entity_assembly_ID_1' '_Entity_assembly.ID'
'_Theoretical_heteronucl_NOE.Entity_assembly_ID_2' '_Entity_assembly.ID'
'_T1.Entity_assembly_ID' '_Entity_assembly.ID'
'_Theoretical_T1.Entity_assembly_ID' '_Entity_assembly.ID'
'_T1rho.Entity_assembly_ID' '_Entity_assembly.ID'
'_T2.Entity_assembly_ID' '_Entity_assembly.ID'
'_Theoretical_T2.Entity_assembly_ID' '_Entity_assembly.ID'
'_Auto_relaxation.Entity_assembly_ID' '_Entity_assembly.ID'
'_Theoretical_auto_relaxation.Entity_assembly_ID' '_Entity_assembly.ID'
'_Dipole_dipole_relax.Entity_assembly_ID_1' '_Entity_assembly.ID'
'_Dipole_dipole_relax.Entity_assembly_ID_2' '_Entity_assembly.ID'
'_Cross_correlation_DD.Dipole_1_entity_assembly_ID_1' '_Entity_assembly.ID'
'_Cross_correlation_DD.Dipole_1_entity_assembly_ID_2' '_Entity_assembly.ID'
'_Cross_correlation_DD.Dipole_2_entity_assembly_ID_1' '_Entity_assembly.ID'
'_Cross_correlation_DD.Dipole_2_entity_assembly_ID_2' '_Entity_assembly.ID'
'_Theoretical_cross_correlation_DD.Dipole_1_entity_assembly_ID_1' '_Entity_assembly.ID'
'_Theoretical_cross_correlation_DD.Dipole_1_entity_assembly_ID_2' '_Entity_assembly.ID'
'_Theoretical_cross_correlation_DD.Dipole_2_entity_assembly_ID_1' '_Entity_assembly.ID'
'_Theoretical_cross_correlation_DD.Dipole_2_entity_assembly_ID_2' '_Entity_assembly.ID'
'_Cross_correlation_D_CSA.Dipole_entity_assembly_ID_1' '_Entity_assembly.ID'
'_Cross_correlation_D_CSA.Dipole_entity_assembly_ID_2' '_Entity_assembly.ID'
'_Cross_correlation_D_CSA.CSA_entity_assembly_ID_1' '_Entity_assembly.ID'
'_Cross_correlation_D_CSA.CSA_entity_assembly_ID_2' '_Entity_assembly.ID'
'_Order_param.Entity_assembly_ID' '_Entity_assembly.ID'
'_PH_titr_result.Atm_obs_entity_assembly_ID' '_Entity_assembly.ID'
'_PH_titr_result.Atm_titr_entity_assembly_ID' '_Entity_assembly.ID'
'_D_H_fractionation_factor.Entity_assembly_ID' '_Entity_assembly.ID'
'_Binding_result.Atm_obs_entity_assembly_ID' '_Entity_assembly.ID'
'_Binding_partners.Entity_assembly_ID' '_Entity_assembly.ID'
'_Deduced_secd_struct_exptl.Entity_assembly_ID' '_Entity_assembly.ID'
'_Deduced_secd_struct_feature.Entity_assembly_ID' '_Entity_assembly.ID'
'_Deduced_H_bond.Heavy_atom_entity_assembly_ID_1' '_Entity_assembly.ID'
'_Deduced_H_bond.Heavy_atom_entity_assembly_ID_2' '_Entity_assembly.ID'
'_Deduced_H_bond.H_atom_entity_assembly_ID' '_Entity_assembly.ID'
'_Local_structure_quality.Entity_assembly_ID' '_Entity_assembly.ID'
'_Atom_site.Label_entity_assembly_ID' '_Entity_assembly.ID'
'_Rep_conf.Entity_assembly_ID' '_Entity_assembly.ID'
'_Angular_order_param.Entity_assembly_ID' '_Entity_assembly.ID'
'_Tertiary_struct.Entity_assembly_ID' '_Entity_assembly.ID'
'_Struct_anno_char.Entity_assembly_ID' '_Entity_assembly.ID'
'_Secondary_struct.Entity_assembly_ID' '_Entity_assembly.ID'
'_Bond_annotation.Entity_assembly_ID_1' '_Entity_assembly.ID'
'_Bond_annotation.Entity_assembly_ID_2' '_Entity_assembly.ID'
'_Structure_interaction.Entity_assembly_ID_1' '_Entity_assembly.ID'
'_Structure_interaction.Entity_assembly_ID_2' '_Entity_assembly.ID'
'_Other_struct_feature.Entity_assembly_ID' '_Entity_assembly.ID'
'_Tensor.Entity_assembly_ID' '_Entity_assembly.ID'
'_Interatomic_dist.Entity_assembly_ID_1' '_Entity_assembly.ID'
'_Interatomic_dist.Entity_assembly_ID_2' '_Entity_assembly.ID'
'_Gen_dist_constraint.Entity_assembly_ID_1' '_Entity_assembly.ID'
'_Gen_dist_constraint.Entity_assembly_ID_2' '_Entity_assembly.ID'
'_Dist_constraint.Entity_assembly_ID' '_Entity_assembly.ID'
'_Floating_chirality.Entity_assembly_ID_1' '_Entity_assembly.ID'
'_Floating_chirality.Entity_assembly_ID_2' '_Entity_assembly.ID'
'_Torsion_angle_constraint.Entity_assembly_ID_1' '_Entity_assembly.ID'
'_Torsion_angle_constraint.Entity_assembly_ID_2' '_Entity_assembly.ID'
'_Torsion_angle_constraint.Entity_assembly_ID_3' '_Entity_assembly.ID'
'_Torsion_angle_constraint.Entity_assembly_ID_4' '_Entity_assembly.ID'
'_RDC_constraint_list.Tensor_entity_assembly_ID' '_Entity_assembly.ID'
'_RDC_constraint.Entity_assembly_ID_1' '_Entity_assembly.ID'
'_RDC_constraint.Entity_assembly_ID_2' '_Entity_assembly.ID'
'_J_three_bond_constraint.Entity_assembly_ID_1' '_Entity_assembly.ID'
'_J_three_bond_constraint.Entity_assembly_ID_2' '_Entity_assembly.ID'
'_J_three_bond_constraint.Entity_assembly_ID_3' '_Entity_assembly.ID'
'_J_three_bond_constraint.Entity_assembly_ID_4' '_Entity_assembly.ID'
'_CA_CB_constraint.Entity_assembly_ID_1' '_Entity_assembly.ID'
'_CA_CB_constraint.Entity_assembly_ID_2' '_Entity_assembly.ID'
'_CA_CB_constraint.Entity_assembly_ID_3' '_Entity_assembly.ID'
'_CA_CB_constraint.Entity_assembly_ID_4' '_Entity_assembly.ID'
'_CA_CB_constraint.Entity_assembly_ID_5' '_Entity_assembly.ID'
'_H_chem_shift_constraint.Entity_assembly_ID' '_Entity_assembly.ID'
'_Other_constraint_list.Entity_assembly_ID' '_Entity_assembly.ID'
stop_
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Entity_assembly.Entity_assembly_name
_item_description.description
;
Name for this molecular component of the molecular assembly
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Entity_assembly.Entity_assembly_name' 'Entity_assembly' no
'_Bond.Entity_assembly_name_1' 'Bond' no
'_Bond.Entity_assembly_name_2' 'Bond' no
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Bond.Entity_assembly_name_1' '_Entity_assembly.Entity_assembly_name'
'_Bond.Entity_assembly_name_2' '_Entity_assembly.Entity_assembly_name'
stop_
_item_type.code 'line'
loop_
_item_examples.case
;
subunit 1
;
stop_
save_
save__Entity_assembly.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Entity_assembly.Entity_ID'
_item.category_id 'Entity_assembly'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Entity_assembly.Entity_label
_item_description.description
;
This value points to the section of the entry where the chemical description
is given for all assembly components of this type. For a homodimer a chemical
description of the monomer is given only once and is pointed to by this value
although the assembly contains two monomers.
;
_item.name '_Entity_assembly.Entity_label'
_item.category_id 'Entity_assembly'
_item.mandatory_code no
_item_type.code 'framecode'
loop_
_item_examples.case
;
HIV protease polypeptide
;
stop_
save_
save__Entity_assembly.Asym_ID
_item_description.description
;
Pointer to '_Struct_asym.ID'
;
_item.name '_Entity_assembly.Asym_ID'
_item.category_id 'Entity_assembly'
_item.mandatory_code no
_item_type.code 'code'
_item_default.value 'A'
loop_
_item_examples.case
;
A
;
stop_
save_
save__Entity_assembly.PDB_chain_ID
_item_description.description
;
PDB chain ID.
;
_item.name '_Entity_assembly.PDB_chain_ID'
_item.category_id 'Entity_assembly'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
A
;
stop_
save_
save__Entity_assembly.Experimental_data_reported
_item_description.description
;
A flag indicating whether experimental data for a specific component of
the assembly is reported.
;
_item.name '_Entity_assembly.Experimental_data_reported'
_item.category_id 'Entity_assembly'
_item.mandatory_code no
_item_type.code 'yes_no'
loop_
_item_examples.case
;
yes
;
stop_
save_
save__Entity_assembly.Physical_state
_item_description.description
;
An enumerated list of descriptive terms used to define the conformational
state of the component of the assembly.
;
_item.name '_Entity_assembly.Physical_state'
_item.category_id 'Entity_assembly'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
_item_default.value 'native'
loop_
_item_enumeration.value
_item_enumeration.detail
native ?
denatured ?
'molten globule' ?
unfolded ?
'intrinsically disordered' ?
'partially disordered' ?
na ?
stop_
loop_
_item_examples.case
;
native
;
stop_
save_
save__Entity_assembly.Conformational_isomer
_item_description.description
;
A flag indicating whether the component of the system is a conformational
isomer of another component of the system.
;
_item.name '_Entity_assembly.Conformational_isomer'
_item.category_id 'Entity_assembly'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
loop_
_item_examples.case
;
yes
;
stop_
save_
save__Entity_assembly.Chemical_exchange_state
_item_description.description
;
A flag indicating whether the component of the system is in chemical exchange
with another component of the system.
;
_item.name '_Entity_assembly.Chemical_exchange_state'
_item.category_id 'Entity_assembly'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
loop_
_item_examples.case
;
no
;
stop_
save_
save__Entity_assembly.Magnetic_equivalence_group_code
_item_description.description
;
Unique identifier for the group of assembly components within the assembly
that are magnetically equivalent in that only one set of NMR peaks are observed
for the group.
;
_item.name '_Entity_assembly.Magnetic_equivalence_group_code'
_item.category_id 'Entity_assembly'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Entity_assembly.Role
_item_description.description
;
The function of the asembly component within the assembly.
;
_item.name '_Entity_assembly.Role'
_item.category_id 'Entity_assembly'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
catalytic unit
;
stop_
save_
save__Entity_assembly.Details
_item_description.description
;
Text information describing the component of the assembly that is pertinent
to the component as found in the assembly. Specific details about the entity
are given in the entity category.
;
_item.name '_Entity_assembly.Details'
_item.category_id 'Entity_assembly'
_item.mandatory_code no
_item_type.code 'text'
loop_
_item_examples.case
;
The bound ATP is in slow exchange with the free form
;
stop_
save_
save__Entity_assembly.Sf_ID
_item_description.description
;
Pointer to '_Assembly.Sf_ID'
;
_item.name '_Entity_assembly.Sf_ID'
_item.category_id 'Entity_assembly'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Entity_assembly.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Entity_assembly.Entry_ID'
_item.category_id 'Entity_assembly'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Entity_assembly.Assembly_ID
_item_description.description
;
Pointer to '_Assembly.ID'
;
_item.name '_Entity_assembly.Assembly_ID'
_item.category_id 'Entity_assembly'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Bond
_category.description
;
Items in the bond category define a unique identifier for each bond in the molecular assembly.
;
_category.id 'Bond'
_category.mandatory_code yes
loop_
_category_key.name
'_Bond.ID'
'_Bond.Entry_ID'
'_Bond.Assembly_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'assembly'
stop_
save_
save__Bond.ID
_item_description.description
;
Unique identifier for the bond being defined.
;
_item.name '_Bond.ID'
_item.category_id 'Bond'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Bond.Type
_item_description.description
;
A descriptive phrase or word that characterized the bond.
;
_item.name '_Bond.Type'
_item.category_id 'Bond'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
amide ?
covalent ?
directed 'N -> O'
disulfide ?
ester ?
ether ?
hydrogen ?
'metal coordination' ?
peptide ?
thioether ?
oxime ?
thioester ?
phosphoester ?
phosphodiester ?
diselenide ?
na ?
stop_
loop_
_item_examples.case
;
disulfide
;
stop_
save_
save__Bond.Value_order
_item_description.description
;
The order of the bond between two atoms (i.e., single, double, etc.)
;
_item.name '_Bond.Value_order'
_item.category_id 'Bond'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag yes
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
sing 'single bond'
doub 'double bond'
trip 'triple bond'
quad 'quadruple bond'
arom 'aromatic bond'
poly 'polymeric bond'
delo 'delocalized double bond'
pi 'pi bond'
directed 'N ->O'
stop_
loop_
_item_examples.case
;
SING
;
stop_
save_
save__Bond.Assembly_atom_ID_1
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Bond.Assembly_atom_ID_1'
_item.category_id 'Bond'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
20345
;
stop_
save_
save__Bond.Entity_assembly_ID_1
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Bond.Entity_assembly_ID_1'
_item.category_id 'Bond'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Bond.Entity_assembly_name_1
_item_description.description
;
Pointer to '_Entity_assembly.Entity_assembly_name'
;
_item.name '_Bond.Entity_assembly_name_1'
_item.category_id 'Bond'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Bond.Entity_ID_1
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Bond.Entity_ID_1'
_item.category_id 'Bond'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Bond.Comp_ID_1
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Bond.Comp_ID_1'
_item.category_id 'Bond'
_item.mandatory_code yes
_item_type.code 'code'
loop_
_item_examples.case
;
Cys
;
stop_
save_
save__Bond.Comp_index_ID_1
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Bond.Comp_index_ID_1'
_item.category_id 'Bond'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
36
;
stop_
save_
save__Bond.Seq_ID_1
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Bond.Seq_ID_1'
_item.category_id 'Bond'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
36
;
stop_
save_
save__Bond.Atom_ID_1
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Bond.Atom_ID_1'
_item.category_id 'Bond'
_item.mandatory_code yes
_item_type.code 'atcode'
loop_
_item_examples.case
;
SG
;
stop_
save_
save__Bond.Assembly_atom_ID_2
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Bond.Assembly_atom_ID_2'
_item.category_id 'Bond'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
15435
;
stop_
save_
save__Bond.Entity_assembly_ID_2
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Bond.Entity_assembly_ID_2'
_item.category_id 'Bond'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
2
;
stop_
save_
save__Bond.Entity_assembly_name_2
_item_description.description
;
Pointer to '_Entity_assembly.Entity_assembly_name'
;
_item.name '_Bond.Entity_assembly_name_2'
_item.category_id 'Bond'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Bond.Entity_ID_2
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Bond.Entity_ID_2'
_item.category_id 'Bond'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
2
;
stop_
save_
save__Bond.Comp_ID_2
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Bond.Comp_ID_2'
_item.category_id 'Bond'
_item.mandatory_code yes
_item_type.code 'code'
loop_
_item_examples.case
;
Cys
;
stop_
save_
save__Bond.Comp_index_ID_2
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Bond.Comp_index_ID_2'
_item.category_id 'Bond'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
5
;
stop_
save_
save__Bond.Seq_ID_2
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Bond.Seq_ID_2'
_item.category_id 'Bond'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
5
;
stop_
save_
save__Bond.Atom_ID_2
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Bond.Atom_ID_2'
_item.category_id 'Bond'
_item.mandatory_code yes
_item_type.code 'atcode'
loop_
_item_examples.case
;
SG
;
stop_
save_
save__Bond.Auth_entity_assembly_ID_1
_item_description.description
;
Enter the name given to the biopolymer or ligand as a component of the
molecular system where the first atom in the bond is located. For complex systems
that have many components, this might be something like 'alpha chain 1' or 'heme
3'. A pull down list of the names assigned to the molecular system components
in the section above is provided.
;
_item.name '_Bond.Auth_entity_assembly_ID_1'
_item.category_id 'Bond'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
chain 1
;
stop_
save_
save__Bond.Auth_entity_assembly_name_1
_item_description.description
;
Enter the name given to the biopolymer or ligand as a component of the
molecular system where the first atom in the bond is located. For complex systems
that have many components, this might be something like 'alpha chain 1' or 'heme
3'. A pull down list of the names assigned to the molecular system components
in the section above is provided.
;
_item.name '_Bond.Auth_entity_assembly_name_1'
_item.category_id 'Bond'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
chain 1
;
stop_
save_
save__Bond.Auth_asym_ID_1
_item_description.description
;
An alternative identifier for Asym_ID provided by an author.
;
_item.name '_Bond.Auth_asym_ID_1'
_item.category_id 'Bond'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
A
;
stop_
save_
save__Bond.Auth_seq_ID_1
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Bond.Auth_seq_ID_1'
_item.category_id 'Bond'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
13
;
stop_
save_
save__Bond.Auth_comp_ID_1
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Bond.Auth_comp_ID_1'
_item.category_id 'Bond'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
CYS
;
stop_
save_
save__Bond.Auth_atom_ID_1
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Bond.Auth_atom_ID_1'
_item.category_id 'Bond'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
SG
;
stop_
save_
save__Bond.Auth_entity_assembly_ID_2
_item_description.description
;
Enter the name given to the biopolymer or ligand as a component of the
molecular system where the second atom in the bond is located. For complex systems
that have many components, this might be something like 'alpha chain 1' or 'heme
3'. A pull down list of the names assigned to the molecular system components
in the section above is provided.
;
_item.name '_Bond.Auth_entity_assembly_ID_2'
_item.category_id 'Bond'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
chain 2
;
stop_
save_
save__Bond.Auth_entity_assembly_name_2
_item_description.description
;
Enter the name given to the biopolymer or ligand as a component of the
molecular system where the second atom in the bond is located. For complex systems
that have many components, this might be something like 'alpha chain 1' or 'heme
3'. A pull down list of the names assigned to the molecular system components
in the section above is provided.
;
_item.name '_Bond.Auth_entity_assembly_name_2'
_item.category_id 'Bond'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
chain 2
;
stop_
save_
save__Bond.Auth_asym_ID_2
_item_description.description
;
An alternative identifier for Asym_ID provided by an author.
;
_item.name '_Bond.Auth_asym_ID_2'
_item.category_id 'Bond'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
B
;
stop_
save_
save__Bond.Auth_seq_ID_2
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Bond.Auth_seq_ID_2'
_item.category_id 'Bond'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
42
;
stop_
save_
save__Bond.Auth_comp_ID_2
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Bond.Auth_comp_ID_2'
_item.category_id 'Bond'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
CYS
;
stop_
save_
save__Bond.Auth_atom_ID_2
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Bond.Auth_atom_ID_2'
_item.category_id 'Bond'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
SG
;
stop_
save_
save__Bond.Sf_ID
_item_description.description
;
Pointer to '_Assembly.Sf_ID'
;
_item.name '_Bond.Sf_ID'
_item.category_id 'Bond'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
57895
;
stop_
save_
save__Bond.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Bond.Entry_ID'
_item.category_id 'Bond'
_item.mandatory_code yes
_item_type.code 'code'
loop_
_item_examples.case
;
50125
;
stop_
save_
save__Bond.Assembly_ID
_item_description.description
;
Pointer to '_Assembly.ID'
;
_item.name '_Bond.Assembly_ID'
_item.category_id 'Bond'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save_Entity_deleted_atom
_category.description
;
Items in the entity_deleted_atom category define the atoms that are deleted from molecular entities when intermolecular bonds are formed to construct the molecular assembly.
;
_category.id 'Entity_deleted_atom'
_category.mandatory_code yes
loop_
_category_key.name
'_Entity_deleted_atom.ID'
'_Entity_deleted_atom.Entry_ID'
'_Entity_deleted_atom.Assembly_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'assembly'
stop_
save_
save__Entity_deleted_atom.ID
_item_description.description
;
Unique identifier for the listed deleted atom.
;
_item.name '_Entity_deleted_atom.ID'
_item.category_id 'Entity_deleted_atom'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Entity_deleted_atom.Entity_atom_list_ID
_item_description.description
;
Pointer to '_Entity_atom_list.ID'
;
_item.name '_Entity_deleted_atom.Entity_atom_list_ID'
_item.category_id 'Entity_deleted_atom'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Entity_deleted_atom.Entity_assembly_ID
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Entity_deleted_atom.Entity_assembly_ID'
_item.category_id 'Entity_deleted_atom'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Entity_deleted_atom.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Entity_deleted_atom.Entity_ID'
_item.category_id 'Entity_deleted_atom'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Entity_deleted_atom.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Entity_deleted_atom.Comp_ID'
_item.category_id 'Entity_deleted_atom'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Entity_deleted_atom.Comp_index_ID
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Entity_deleted_atom.Comp_index_ID'
_item.category_id 'Entity_deleted_atom'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Entity_deleted_atom.Seq_ID
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'.
;
_item.name '_Entity_deleted_atom.Seq_ID'
_item.category_id 'Entity_deleted_atom'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Entity_deleted_atom.Atom_ID
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Entity_deleted_atom.Atom_ID'
_item.category_id 'Entity_deleted_atom'
_item.mandatory_code no
_item_type.code 'atcode'
save_
save__Entity_deleted_atom.Auth_entity_assembly_ID
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_Entity_deleted_atom.Auth_entity_assembly_ID'
_item.category_id 'Entity_deleted_atom'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Entity_deleted_atom.Auth_seq_ID
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Entity_deleted_atom.Auth_seq_ID'
_item.category_id 'Entity_deleted_atom'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Entity_deleted_atom.Auth_comp_ID
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Entity_deleted_atom.Auth_comp_ID'
_item.category_id 'Entity_deleted_atom'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Entity_deleted_atom.Auth_atom_ID
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Entity_deleted_atom.Auth_atom_ID'
_item.category_id 'Entity_deleted_atom'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Entity_deleted_atom.Sf_ID
_item_description.description
;
Pointer to '_Assembly.Sf_ID'
;
_item.name '_Entity_deleted_atom.Sf_ID'
_item.category_id 'Entity_deleted_atom'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Entity_deleted_atom.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Entity_deleted_atom.Entry_ID'
_item.category_id 'Entity_deleted_atom'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Entity_deleted_atom.Assembly_ID
_item_description.description
;
Pointer to '_Assembly.ID'
;
_item.name '_Entity_deleted_atom.Assembly_ID'
_item.category_id 'Entity_deleted_atom'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Struct_asym
_category.description
;
Data items in the struct_asym category record details about the structural elements in the asymmetric unit.
;
_category.id 'Struct_asym'
_category.mandatory_code yes
loop_
_category_key.name
'_Struct_asym.ID'
'_Struct_asym.Entry_ID'
'_Struct_asym.Assembly_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'assembly'
stop_
save_
save__Struct_asym.ID
_item_description.description
;
The value of '_Struct_asym.ID' must uniquely identify a record in the STRUCT_ASYM
list. Note that this item need not be a number; it can be any unique
identifier.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Struct_asym.ID' 'Struct_asym' yes
'_Entity_assembly.Asym_ID' 'Entity_assembly' yes
'_PDBX_poly_seq_scheme.Asym_ID' 'PDBX_poly_seq_scheme' yes
'_PDBX_nonpoly_scheme.Asym_ID' 'PDBX_nonpoly_scheme' yes
'_Local_structure_quality.Asym_ID' 'Local_structure_quality' yes
'_Atom_site.PDBX_label_asym_ID' 'Atom_site' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Entity_assembly.Asym_ID' '_Struct_asym.ID'
'_PDBX_poly_seq_scheme.Asym_ID' '_Struct_asym.ID'
'_PDBX_nonpoly_scheme.Asym_ID' '_Struct_asym.ID'
'_Local_structure_quality.Asym_ID' '_Struct_asym.ID'
'_Atom_site.PDBX_label_asym_ID' '_Struct_asym.ID'
stop_
_item_type.code 'code'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Struct_asym.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Struct_asym.Entity_ID'
_item.category_id 'Struct_asym'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Struct_asym.PDBX_blank_PDB_chainid_flag
_item_description.description
;
A flag indicating that this entity was originally labeled with a blank
PDB chain id.
;
_item.name '_Struct_asym.PDBX_blank_PDB_chainid_flag'
_item.category_id 'Struct_asym'
_item.mandatory_code no
_item_type.code 'yes_no'
loop_
_item_examples.case
;
no
;
stop_
save_
save__Struct_asym.PDBX_modified
_item_description.description
;
This data item indicates whether the structural elements are modified.
;
_item.name '_Struct_asym.PDBX_modified'
_item.category_id 'Struct_asym'
_item.mandatory_code no
_item_type.code 'yes_no'
loop_
_item_examples.case
;
yes
;
stop_
save_
save__Struct_asym.Details
_item_description.description
;
A description of special aspects of this portion of the contents of the
asymmetric unit.
;
_item.name '_Struct_asym.Details'
_item.category_id 'Struct_asym'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Struct_asym.Sf_ID
_item_description.description
;
Pointer to '_Assembly.Sf_ID'
;
_item.name '_Struct_asym.Sf_ID'
_item.category_id 'Struct_asym'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Struct_asym.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Struct_asym.Entry_ID'
_item.category_id 'Struct_asym'
_item.mandatory_code yes
_item_type.code 'code'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Struct_asym.Assembly_ID
_item_description.description
;
Pointer to '_Assembly.ID'
;
_item.name '_Struct_asym.Assembly_ID'
_item.category_id 'Struct_asym'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save_Assembly_db_link
_category.description
;
Items in the assembly_db_link category capture information about databases and accession codes of entries related to the molecular assembly.
;
_category.id 'Assembly_db_link'
_category.mandatory_code yes
loop_
_category_key.name
'_Assembly_db_link.Database_code'
'_Assembly_db_link.Accession_code'
'_Assembly_db_link.Entry_ID'
'_Assembly_db_link.Assembly_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'assembly'
stop_
save_
save__Assembly_db_link.Author_supplied
_item_description.description
;
Flag indicating if the database accession number was supplied by the author .
;
_item.name '_Assembly_db_link.Author_supplied'
_item.category_id 'Assembly_db_link'
_item.mandatory_code yes
_item_type.code 'yes_no'
_item_default.value 'yes'
loop_
_item_examples.case
;
yes
;
stop_
save_
save__Assembly_db_link.Database_code
_item_description.description
;
Abbreviation for the database
;
_item.name '_Assembly_db_link.Database_code'
_item.category_id 'Assembly_db_link'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
_item_default.value 'PDB'
loop_
_item_enumeration.value
_item_enumeration.detail
PDB 'Protein Data Bank'
BMRB 'BioMagResBank'
DBJ ?
EMBL ?
GB ?
PIR ?
PRF ?
REF ?
SP ?
UNP ?
NCBI ?
PubMed 'NCBI PubMed'
SGD 'Saccharomyces Genome Database'
SMART 'Simple Modular Architecture Research Tool'
TargetDB 'Target registration database'
BMRB(withdrawn) 'BMRB withdrawn accession code'
stop_
loop_
_item_examples.case
;
PDB
;
stop_
save_
save__Assembly_db_link.Accession_code
_item_description.description
;
Accession code for the entry in the database.
;
_item.name '_Assembly_db_link.Accession_code'
_item.category_id 'Assembly_db_link'
_item.mandatory_code yes
_item_type.code 'code'
loop_
_item_examples.case
;
1brv
;
stop_
save_
save__Assembly_db_link.Entry_mol_code
_item_description.description
;
Code given to the molecule by the database where the entry is located.
;
_item.name '_Assembly_db_link.Entry_mol_code'
_item.category_id 'Assembly_db_link'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Assembly_db_link.Entry_mol_name
_item_description.description
;
Name of the molecular assembly in the database entry.
;
_item.name '_Assembly_db_link.Entry_mol_name'
_item.category_id 'Assembly_db_link'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Assembly_db_link.Entry_experimental_method
_item_description.description
;
Experimental method used to generate the data in the database entry.
;
_item.name '_Assembly_db_link.Entry_experimental_method'
_item.category_id 'Assembly_db_link'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
X-ray ?
'solution NMR' ?
'solid-state NMR' ?
FTIR ?
'mass spectrometry' ?
XAFS ?
NMR ?
'X-ray crystallography' ?
'X-ray fiber diffraction' ?
'solid-state NMR and X-ray fiber diffraction' ?
na ?
stop_
loop_
_item_examples.case
;
X-ray
;
stop_
save_
save__Assembly_db_link.Entry_structure_resolution
_item_description.description
;
The resolution of the data in a structure entry.
;
_item.name '_Assembly_db_link.Entry_structure_resolution'
_item.category_id 'Assembly_db_link'
_item.mandatory_code no
_item_type.code 'float'
loop_
_item_examples.case
;
1.3
;
stop_
save_
save__Assembly_db_link.Entry_relation_type
_item_description.description
;
Relationship between the database entry and this BMRB entry.
;
_item.name '_Assembly_db_link.Entry_relation_type'
_item.category_id 'Assembly_db_link'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
Structure for the free repressor that is bound to DNA in this study.
;
stop_
save_
save__Assembly_db_link.Entry_details
_item_description.description
;
Any text information relevant to the database entry.
;
_item.name '_Assembly_db_link.Entry_details'
_item.category_id 'Assembly_db_link'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Assembly_db_link.Sf_ID
_item_description.description
;
Pointer to '_Assembly.Sf_ID'
;
_item.name '_Assembly_db_link.Sf_ID'
_item.category_id 'Assembly_db_link'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Assembly_db_link.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Assembly_db_link.Entry_ID'
_item.category_id 'Assembly_db_link'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Assembly_db_link.Assembly_ID
_item_description.description
;
Pointer to '_Assembly.ID'
;
_item.name '_Assembly_db_link.Assembly_ID'
_item.category_id 'Assembly_db_link'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Assembly_common_name
_category.description
;
Items in the assembly_common_name category define common names associated with the molecular assembly.
;
_category.id 'Assembly_common_name'
_category.mandatory_code yes
loop_
_category_key.name
'_Assembly_common_name.Name'
'_Assembly_common_name.Type'
'_Assembly_common_name.Entry_ID'
'_Assembly_common_name.Assembly_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'assembly'
stop_
save_
save__Assembly_common_name.Name
_item_description.description
;
Synonyms commonly used to name the molecular assembly.
;
_item.name '_Assembly_common_name.Name'
_item.category_id 'Assembly_common_name'
_item.mandatory_code yes
_item_type.code 'line'
loop_
_item_examples.case
;
p53
;
stop_
save_
save__Assembly_common_name.Type
_item_description.description
;
Common names may have different types (full names, abbreviations, etc.)
;
_item.name '_Assembly_common_name.Type'
_item.category_id 'Assembly_common_name'
_item.mandatory_code yes
_item_type.code 'line'
loop_
_item_examples.case
;
abbreviation
;
stop_
save_
save__Assembly_common_name.Sf_ID
_item_description.description
;
Pointer to '_Assembly.Sf_ID'
;
_item.name '_Assembly_common_name.Sf_ID'
_item.category_id 'Assembly_common_name'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Assembly_common_name.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Assembly_common_name.Entry_ID'
_item.category_id 'Assembly_common_name'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Assembly_common_name.Assembly_ID
_item_description.description
;
Pointer to '_Assembly.ID'
;
_item.name '_Assembly_common_name.Assembly_ID'
_item.category_id 'Assembly_common_name'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Assembly_systematic_name
_category.description
;
Items in the assembly_systematic_name category capture systematic naming systems and the systematic name for the molecular assembly.
;
_category.id 'Assembly_systematic_name'
_category.mandatory_code yes
loop_
_category_key.name
'_Assembly_systematic_name.Naming_system'
'_Assembly_systematic_name.Entry_ID'
'_Assembly_systematic_name.Assembly_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'assembly'
stop_
save_
save__Assembly_systematic_name.Name
_item_description.description
;
Name for the molecular assembly that has been assigned by an organization
or derived using rules defined by an organization recognized by the scientific
community.
;
_item.name '_Assembly_systematic_name.Name'
_item.category_id 'Assembly_systematic_name'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Assembly_systematic_name.Naming_system
_item_description.description
;
A recognized or common systematic method used to name molecules and molecular
systems.
;
_item.name '_Assembly_systematic_name.Naming_system'
_item.category_id 'Assembly_systematic_name'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
IUPAC ?
'CAS name' ?
'CAS registry number' ?
BMRB ?
Pfam ?
Swiss-Prot ?
MEROPS ?
stop_
loop_
_item_examples.case
;
CAS
;
stop_
save_
save__Assembly_systematic_name.Sf_ID
_item_description.description
;
Pointer to '_Assembly.Sf_ID'
;
_item.name '_Assembly_systematic_name.Sf_ID'
_item.category_id 'Assembly_systematic_name'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Assembly_systematic_name.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Assembly_systematic_name.Entry_ID'
_item.category_id 'Assembly_systematic_name'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Assembly_systematic_name.Assembly_ID
_item_description.description
;
Pointer to '_Assembly.ID'
;
_item.name '_Assembly_systematic_name.Assembly_ID'
_item.category_id 'Assembly_systematic_name'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Assembly_interaction
_category.description
;
Items in the assembly_interaction category capture information about the types of interactions between components of the molecular assembly.
;
_category.id 'Assembly_interaction'
_category.mandatory_code yes
loop_
_category_key.name
'_Assembly_interaction.ID'
'_Assembly_interaction.Entry_ID'
'_Assembly_interaction.Assembly_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'assembly'
stop_
save_
save__Assembly_interaction.ID
_item_description.description
;
Unique identifier for the interaction between two components of the assembly.
;
_item.name '_Assembly_interaction.ID'
_item.category_id 'Assembly_interaction'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Assembly_interaction.Entity_assembly_ID_1
_item_description.description
;
Identifier for the first component of the assembly that is involved interaction.
Pointer to '_Entity_assembly.ID'
;
_item.name '_Assembly_interaction.Entity_assembly_ID_1'
_item.category_id 'Assembly_interaction'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Assembly_interaction.Entity_assembly_ID_2
_item_description.description
;
Identifier for the second component of the assembly involved in the interaction.
Pointer to '_Entity_assembly.ID'
;
_item.name '_Assembly_interaction.Entity_assembly_ID_2'
_item.category_id 'Assembly_interaction'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
2
;
stop_
save_
save__Assembly_interaction.Mol_interaction_type
_item_description.description
;
The kind of interaction two components of the molecular assembly are undergoing
in the sample.
;
_item.name '_Assembly_interaction.Mol_interaction_type'
_item.category_id 'Assembly_interaction'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
'Extremely slow exchange' ?
'Slow exchange' ?
'Intermediate exchange' ?
'Fast exchange' ?
'No interaction' ?
na ?
stop_
loop_
_item_examples.case
;
protein-protein
;
stop_
save_
save__Assembly_interaction.Sf_ID
_item_description.description
;
Pointer to '_Assembly.Sf_ID'
;
_item.name '_Assembly_interaction.Sf_ID'
_item.category_id 'Assembly_interaction'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Assembly_interaction.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Assembly_interaction.Entry_ID'
_item.category_id 'Assembly_interaction'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Assembly_interaction.Assembly_ID
_item_description.description
;
Pointer to '_Assembly.ID'
;
_item.name '_Assembly_interaction.Assembly_ID'
_item.category_id 'Assembly_interaction'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save_Chem_comp_assembly
_category.description
;
Items in the chem_comp_assembly category provide chemical component level nomenclature and mappings across both biopolymer and non-polymer components of the molecular assembly.
;
_category.id 'Chem_comp_assembly'
_category.mandatory_code yes
loop_
_category_key.name
'_Chem_comp_assembly.Entity_assembly_ID'
'_Chem_comp_assembly.Comp_index_ID'
'_Chem_comp_assembly.Entry_ID'
'_Chem_comp_assembly.Assembly_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'assembly'
stop_
save_
save__Chem_comp_assembly.Assembly_chem_comp_ID
_item_description.description
;
A sequence number from a sequence numbering scheme employed because of
a requirement of a software applications.
;
_item.name '_Chem_comp_assembly.Assembly_chem_comp_ID'
_item.category_id 'Chem_comp_assembly'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Chem_comp_assembly.Entity_assembly_ID
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Chem_comp_assembly.Entity_assembly_ID'
_item.category_id 'Chem_comp_assembly'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Chem_comp_assembly.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Chem_comp_assembly.Entity_ID'
_item.category_id 'Chem_comp_assembly'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Chem_comp_assembly.Comp_index_ID
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Chem_comp_assembly.Comp_index_ID'
_item.category_id 'Chem_comp_assembly'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Chem_comp_assembly.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Chem_comp_assembly.Comp_ID'
_item.category_id 'Chem_comp_assembly'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Chem_comp_assembly.Seq_ID
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Chem_comp_assembly.Seq_ID'
_item.category_id 'Chem_comp_assembly'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Chem_comp_assembly.Auth_entity_assembly_ID
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_Chem_comp_assembly.Auth_entity_assembly_ID'
_item.category_id 'Chem_comp_assembly'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Chem_comp_assembly.Auth_asym_ID
_item_description.description
;
An alternative identifier for _atom_site.label_asym_ID that may be provided
by an author in order to match the identification used in the publication that
describes the structure.
;
_item.name '_Chem_comp_assembly.Auth_asym_ID'
_item.category_id 'Chem_comp_assembly'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Chem_comp_assembly.Auth_seq_ID
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Chem_comp_assembly.Auth_seq_ID'
_item.category_id 'Chem_comp_assembly'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Chem_comp_assembly.Auth_comp_ID
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Chem_comp_assembly.Auth_comp_ID'
_item.category_id 'Chem_comp_assembly'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Chem_comp_assembly.Auth_variant_ID
_item_description.description
;
An alternative identifier that describes a variant of the chemical component.
;
_item.name '_Chem_comp_assembly.Auth_variant_ID'
_item.category_id 'Chem_comp_assembly'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Chem_comp_assembly.Sequence_linking
_item_description.description
;
A code to describe sequential linking status of the chemical component
(residue) in the molecular assembly.
;
_item.name '_Chem_comp_assembly.Sequence_linking'
_item.category_id 'Chem_comp_assembly'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Chem_comp_assembly.Cis_residue
_item_description.description
;
A flag indicating if the residue has a cis peptide bond conformation.
;
_item.name '_Chem_comp_assembly.Cis_residue'
_item.category_id 'Chem_comp_assembly'
_item.mandatory_code no
_item_type.code 'yes_no'
save_
save__Chem_comp_assembly.NEF_index
_item_description.description
;
A value imported from NEF files. A row number from the polymer sequence
table in a NEF file.
;
_item.name '_Chem_comp_assembly.NEF_index'
_item.category_id 'Chem_comp_assembly'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Chem_comp_assembly.Sf_ID
_item_description.description
;
Pointer to '_Assembly.Sf_ID'
;
_item.name '_Chem_comp_assembly.Sf_ID'
_item.category_id 'Chem_comp_assembly'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Chem_comp_assembly.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Chem_comp_assembly.Entry_ID'
_item.category_id 'Chem_comp_assembly'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Chem_comp_assembly.Assembly_ID
_item_description.description
;
Pointer to '_Assembly.ID'
;
_item.name '_Chem_comp_assembly.Assembly_ID'
_item.category_id 'Chem_comp_assembly'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_PDBX_poly_seq_scheme
_category.description
;
Items in the PDBX_poly_seq_scheme category provide residue level nomenclature mapping for polymer entities.
;
_category.id 'PDBX_poly_seq_scheme'
_category.mandatory_code yes
loop_
_category_key.name
'_PDBX_poly_seq_scheme.Entity_assembly_ID'
'_PDBX_poly_seq_scheme.Comp_index_ID'
'_PDBX_poly_seq_scheme.Entry_ID'
'_PDBX_poly_seq_scheme.Assembly_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'assembly'
stop_
save_
save__PDBX_poly_seq_scheme.Entity_assembly_ID
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_PDBX_poly_seq_scheme.Entity_assembly_ID'
_item.category_id 'PDBX_poly_seq_scheme'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__PDBX_poly_seq_scheme.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_PDBX_poly_seq_scheme.Entity_ID'
_item.category_id 'PDBX_poly_seq_scheme'
_item.mandatory_code no
_item_type.code 'int'
save_
save__PDBX_poly_seq_scheme.Comp_index_ID
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_PDBX_poly_seq_scheme.Comp_index_ID'
_item.category_id 'PDBX_poly_seq_scheme'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__PDBX_poly_seq_scheme.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_PDBX_poly_seq_scheme.Comp_ID'
_item.category_id 'PDBX_poly_seq_scheme'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__PDBX_poly_seq_scheme.Comp_label
_item_description.description
;
Pointer to a saveframe of the category chem_comp.
;
_item.name '_PDBX_poly_seq_scheme.Comp_label'
_item.category_id 'PDBX_poly_seq_scheme'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__PDBX_poly_seq_scheme.Asym_ID
_item_description.description
;
Pointer to '_Struct_asym.ID'
;
_item.name '_PDBX_poly_seq_scheme.Asym_ID'
_item.category_id 'PDBX_poly_seq_scheme'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
1;A:2B3
;
stop_
save_
save__PDBX_poly_seq_scheme.Seq_ID
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_PDBX_poly_seq_scheme.Seq_ID'
_item.category_id 'PDBX_poly_seq_scheme'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__PDBX_poly_seq_scheme.Mon_ID
_item_description.description
;
Pointer to '_Entity_poly_seq.Mon_ID'
;
_item.name '_PDBX_poly_seq_scheme.Mon_ID'
_item.category_id 'PDBX_poly_seq_scheme'
_item.mandatory_code no
_item_type.code 'code'
save_
save__PDBX_poly_seq_scheme.Hetero
_item_description.description
;
Flag indicating if the sequence is heterogeneous at the position.
;
_item.name '_PDBX_poly_seq_scheme.Hetero'
_item.category_id 'PDBX_poly_seq_scheme'
_item.mandatory_code no
_item_type.code 'ucode'
loop_
_item_examples.case
;
no
;
stop_
save_
save__PDBX_poly_seq_scheme.PDB_seq_num
_item_description.description
;
PDB residue number.
;
_item.name '_PDBX_poly_seq_scheme.PDB_seq_num'
_item.category_id 'PDBX_poly_seq_scheme'
_item.mandatory_code no
_item_type.code 'code'
save_
save__PDBX_poly_seq_scheme.PDB_mon_ID
_item_description.description
;
PDB residue name.
;
_item.name '_PDBX_poly_seq_scheme.PDB_mon_ID'
_item.category_id 'PDBX_poly_seq_scheme'
_item.mandatory_code no
_item_type.code 'code'
save_
save__PDBX_poly_seq_scheme.PDB_chain_ID
_item_description.description
;
PDB strand/chain id.
;
_item.name '_PDBX_poly_seq_scheme.PDB_chain_ID'
_item.category_id 'PDBX_poly_seq_scheme'
_item.mandatory_code no
_item_type.code 'code'
save_
save__PDBX_poly_seq_scheme.PDB_ins_code
_item_description.description
;
PDB insertion code.
;
_item.name '_PDBX_poly_seq_scheme.PDB_ins_code'
_item.category_id 'PDBX_poly_seq_scheme'
_item.mandatory_code no
_item_type.code 'code'
save_
save__PDBX_poly_seq_scheme.Auth_seq_num
_item_description.description
;
Pointer to '_Atom_site.Auth_seq_ID'
;
_item.name '_PDBX_poly_seq_scheme.Auth_seq_num'
_item.category_id 'PDBX_poly_seq_scheme'
_item.mandatory_code no
_item_type.code 'code'
save_
save__PDBX_poly_seq_scheme.Auth_mon_ID
_item_description.description
;
Pointer to '_Atom_site.Auth_comp_ID'
;
_item.name '_PDBX_poly_seq_scheme.Auth_mon_ID'
_item.category_id 'PDBX_poly_seq_scheme'
_item.mandatory_code no
_item_type.code 'code'
save_
save__PDBX_poly_seq_scheme.Sf_ID
_item_description.description
;
Pointer to '_Assembly.Sf_ID'
;
_item.name '_PDBX_poly_seq_scheme.Sf_ID'
_item.category_id 'PDBX_poly_seq_scheme'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__PDBX_poly_seq_scheme.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_PDBX_poly_seq_scheme.Entry_ID'
_item.category_id 'PDBX_poly_seq_scheme'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__PDBX_poly_seq_scheme.Assembly_ID
_item_description.description
;
Pointer to '_Assembly.ID'
;
_item.name '_PDBX_poly_seq_scheme.Assembly_ID'
_item.category_id 'PDBX_poly_seq_scheme'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_PDBX_nonpoly_scheme
_category.description
;
Items in the PDBX_nonpoly_scheme category provide residue level nomenclature mapping for non-polymer entities.
;
_category.id 'PDBX_nonpoly_scheme'
_category.mandatory_code yes
loop_
_category_key.name
'_PDBX_nonpoly_scheme.Entity_assembly_ID'
'_PDBX_nonpoly_scheme.Entry_ID'
'_PDBX_nonpoly_scheme.Assembly_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'assembly'
stop_
save_
save__PDBX_nonpoly_scheme.Entity_assembly_ID
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_PDBX_nonpoly_scheme.Entity_assembly_ID'
_item.category_id 'PDBX_nonpoly_scheme'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__PDBX_nonpoly_scheme.Asym_ID
_item_description.description
;
Pointer to '_Struct_asym.ID'
;
_item.name '_PDBX_nonpoly_scheme.Asym_ID'
_item.category_id 'PDBX_nonpoly_scheme'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__PDBX_nonpoly_scheme.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_PDBX_nonpoly_scheme.Entity_ID'
_item.category_id 'PDBX_nonpoly_scheme'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__PDBX_nonpoly_scheme.Mon_ID
_item_description.description
;
Pointer to _Atom_site.Label_comp_ID'
;
_item.name '_PDBX_nonpoly_scheme.Mon_ID'
_item.category_id 'PDBX_nonpoly_scheme'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__PDBX_nonpoly_scheme.Comp_index_ID
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_PDBX_nonpoly_scheme.Comp_index_ID'
_item.category_id 'PDBX_nonpoly_scheme'
_item.mandatory_code no
_item_type.code 'int'
save_
save__PDBX_nonpoly_scheme.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_PDBX_nonpoly_scheme.Comp_ID'
_item.category_id 'PDBX_nonpoly_scheme'
_item.mandatory_code no
_item_type.code 'code'
save_
save__PDBX_nonpoly_scheme.PDB_seq_num
_item_description.description
;
PDB residue number.
;
_item.name '_PDBX_nonpoly_scheme.PDB_seq_num'
_item.category_id 'PDBX_nonpoly_scheme'
_item.mandatory_code no
_item_type.code 'code'
save_
save__PDBX_nonpoly_scheme.Auth_seq_num
_item_description.description
;
Pointer to '_Atom_site.Auth_seq_ID'
;
_item.name '_PDBX_nonpoly_scheme.Auth_seq_num'
_item.category_id 'PDBX_nonpoly_scheme'
_item.mandatory_code no
_item_type.code 'code'
save_
save__PDBX_nonpoly_scheme.PDB_mon_ID
_item_description.description
;
PDB residue name.
;
_item.name '_PDBX_nonpoly_scheme.PDB_mon_ID'
_item.category_id 'PDBX_nonpoly_scheme'
_item.mandatory_code no
_item_type.code 'code'
save_
save__PDBX_nonpoly_scheme.Auth_mon_ID
_item_description.description
;
Pointer to '_Atom_site.Auth_comp_ID'
;
_item.name '_PDBX_nonpoly_scheme.Auth_mon_ID'
_item.category_id 'PDBX_nonpoly_scheme'
_item.mandatory_code no
_item_type.code 'code'
save_
save__PDBX_nonpoly_scheme.PDB_strand_ID
_item_description.description
;
PDB strand/chain id.
;
_item.name '_PDBX_nonpoly_scheme.PDB_strand_ID'
_item.category_id 'PDBX_nonpoly_scheme'
_item.mandatory_code no
_item_type.code 'code'
save_
save__PDBX_nonpoly_scheme.PDB_ins_code
_item_description.description
;
PDB insertion code.
;
_item.name '_PDBX_nonpoly_scheme.PDB_ins_code'
_item.category_id 'PDBX_nonpoly_scheme'
_item.mandatory_code no
_item_type.code 'code'
save_
save__PDBX_nonpoly_scheme.Sf_ID
_item_description.description
;
Pointer to '_Assembly.Sf_ID'
;
_item.name '_PDBX_nonpoly_scheme.Sf_ID'
_item.category_id 'PDBX_nonpoly_scheme'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__PDBX_nonpoly_scheme.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_PDBX_nonpoly_scheme.Entry_ID'
_item.category_id 'PDBX_nonpoly_scheme'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__PDBX_nonpoly_scheme.Assembly_ID
_item_description.description
;
Pointer to '_Assembly.ID'
;
_item.name '_PDBX_nonpoly_scheme.Assembly_ID'
_item.category_id 'PDBX_nonpoly_scheme'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Atom_type
_category.description
;
Items in the atom_type category describe atoms from the periodic table.
;
_category.id 'Atom_type'
_category.mandatory_code yes
loop_
_category_key.name
'_Atom_type.ID'
'_Atom_type.Entry_ID'
'_Atom_type.Assembly_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'assembly'
stop_
save_
save__Atom_type.ID
_item_description.description
;
Integer value that uniquely defines the atom type. The primary key for
this table.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Atom_type.ID' 'Atom_type' yes
'_Atom.Atom_type_ID' 'Atom' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Atom.Atom_type_ID' '_Atom_type.ID'
stop_
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Atom_type.Symbol
_item_description.description
;
Standard IUPAC atom symbol
;
_item.name '_Atom_type.Symbol'
_item.category_id 'Atom_type'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
C
;
stop_
save_
save__Atom_type.Atomic_number
_item_description.description
;
Atom atomic number
;
_item.name '_Atom_type.Atomic_number'
_item.category_id 'Atom_type'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
6
;
stop_
save_
save__Atom_type.Isotope_number
_item_description.description
;
Atom mass number
;
_item.name '_Atom_type.Isotope_number'
_item.category_id 'Atom_type'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
13
;
stop_
save_
save__Atom_type.Oxidation_number
_item_description.description
;
Atom oxidation number
;
_item.name '_Atom_type.Oxidation_number'
_item.category_id 'Atom_type'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
0
;
stop_
save_
save__Atom_type.Paramagnetic
_item_description.description
;
Flag indicating if the atom is paramagnetic.
;
_item.name '_Atom_type.Paramagnetic'
_item.category_id 'Atom_type'
_item.mandatory_code no
_item_type.code 'yes_no'
loop_
_item_examples.case
;
no
;
stop_
save_
save__Atom_type.Electron_configuration
_item_description.description
;
Electron configuration for the atom
;
_item.name '_Atom_type.Electron_configuration'
_item.category_id 'Atom_type'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Atom_type.Unpaired_electron_number
_item_description.description
;
Number of unpaired electrons on the atom
;
_item.name '_Atom_type.Unpaired_electron_number'
_item.category_id 'Atom_type'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
0
;
stop_
save_
save__Atom_type.Atomic_mass
_item_description.description
;
Atom atomic mass
;
_item.name '_Atom_type.Atomic_mass'
_item.category_id 'Atom_type'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Atom_type.Van_der_Vaals_radii
_item_description.description
;
van der Valls radii for the atom
;
_item.name '_Atom_type.Van_der_Vaals_radii'
_item.category_id 'Atom_type'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Atom_type.Sf_ID
_item_description.description
;
Pointer to '_Assembly.Sf_ID'
;
_item.name '_Atom_type.Sf_ID'
_item.category_id 'Atom_type'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Atom_type.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Atom_type.Entry_ID'
_item.category_id 'Atom_type'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Atom_type.Assembly_ID
_item_description.description
;
Pointer to '_Assembly.ID'
;
_item.name '_Atom_type.Assembly_ID'
_item.category_id 'Atom_type'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Atom
_category.description
;
Items in the atom category provide atom level nomenclature and mappings for polymer and non-polymer components in the molecular assembly.
;
_category.id 'Atom'
_category.mandatory_code yes
loop_
_category_key.name
'_Atom.Assembly_atom_ID'
'_Atom.Entry_ID'
'_Atom.Assembly_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'assembly'
stop_
save_
save__Atom.Assembly_atom_ID
_item_description.description
;
A value that uniquely identifies the atom from all other atoms in the molecular
assembly.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Atom.Assembly_atom_ID' 'Atom' yes
'_Bond.Assembly_atom_ID_1' 'Bond' yes
'_Bond.Assembly_atom_ID_2' 'Bond' yes
'_Angle.Assembly_atom_ID_1' 'Angle' yes
'_Angle.Assembly_atom_ID_2' 'Angle' yes
'_Angle.Assembly_atom_ID_3' 'Angle' yes
'_Torsion_angle.Assembly_atom_ID_1' 'Torsion_angle' yes
'_Torsion_angle.Assembly_atom_ID_2' 'Torsion_angle' yes
'_Torsion_angle.Assembly_atom_ID_3' 'Torsion_angle' yes
'_Torsion_angle.Assembly_atom_ID_4' 'Torsion_angle' yes
'_Assembly_segment.Assembly_atom_ID' 'Assembly_segment' yes
'_Author_annotation.Assembly_atom_ID' 'Author_annotation' yes
'_Sample_component_atom_isotope.Assembly_atom_ID' 'Sample_component_atom_isotope' yes
'_Atom_chem_shift.Assembly_atom_ID' 'Atom_chem_shift' yes
'_Theoretical_chem_shift.Assembly_atom_ID' 'Theoretical_chem_shift' yes
'_Coupling_constant.Assembly_atom_ID_1' 'Coupling_constant' yes
'_Coupling_constant.Assembly_atom_ID_2' 'Coupling_constant' yes
'_Theoretical_coupling_constant.Assembly_atom_ID_1' 'Theoretical_coupling_constant' yes
'_Theoretical_coupling_constant.Assembly_atom_ID_2' 'Theoretical_coupling_constant' yes
'_Assigned_peak_chem_shift.Assembly_atom_ID' 'Assigned_peak_chem_shift' yes
'_Assigned_spectral_transition.Assembly_atom_ID' 'Assigned_spectral_transition' yes
'_Resonance_assignment.Assembly_atom_ID' 'Resonance_assignment' yes
'_Isotope_effect.Assembly_atom_ID' 'Isotope_effect' yes
'_Isotope_label_pattern.Assembly_atom_ID' 'Isotope_label_pattern' yes
'_Chem_shift_perturbation.Assembly_atom_ID' 'Chem_shift_perturbation' yes
'_CS_anisotropy.Assembly_atom_ID' 'CS_anisotropy' yes
'_RDC.Assembly_atom_ID_1' 'RDC' yes
'_RDC.Assembly_atom_ID_2' 'RDC' yes
'_Dipolar_coupling.Assembly_atom_ID_1' 'Dipolar_coupling' yes
'_Dipolar_coupling.Assembly_atom_ID_2' 'Dipolar_coupling' yes
'_Spectral_density.Assembly_atom_ID' 'Spectral_density' yes
'_Other_data.Assembly_atom_ID' 'Other_data' yes
'_Chemical_rate.Assembly_atom_ID' 'Chemical_rate' yes
'_H_exch_rate.Assembly_atom_ID' 'H_exch_rate' yes
'_H_exch_protection_factor.Assembly_atom_ID' 'H_exch_protection_factor' yes
'_Homonucl_NOE.Assembly_atom_ID_1' 'Homonucl_NOE' yes
'_Homonucl_NOE.Assembly_atom_ID_2' 'Homonucl_NOE' yes
'_Heteronucl_NOE.Assembly_atom_ID_1' 'Heteronucl_NOE' yes
'_Heteronucl_NOE.Assembly_atom_ID_2' 'Heteronucl_NOE' yes
'_Theoretical_heteronucl_NOE.Assembly_atom_ID_1' 'Theoretical_heteronucl_NOE' yes
'_Theoretical_heteronucl_NOE.Assembly_atom_ID_2' 'Theoretical_heteronucl_NOE' yes
'_T1.Assembly_atom_ID' 'T1' yes
'_Theoretical_T1.Assembly_atom_ID' 'Theoretical_T1' yes
'_T1rho.Assembly_atom_ID' 'T1rho' yes
'_T2.Assembly_atom_ID' 'T2' yes
'_Theoretical_T2.Assembly_atom_ID' 'Theoretical_T2' yes
'_Auto_relaxation.Assembly_atom_ID' 'Auto_relaxation' yes
'_Theoretical_auto_relaxation.Assembly_atom_ID' 'Theoretical_auto_relaxation' yes
'_Dipole_dipole_relax.Assembly_atom_ID_1' 'Dipole_dipole_relax' yes
'_Dipole_dipole_relax.Assembly_atom_ID_2' 'Dipole_dipole_relax' yes
'_Cross_correlation_DD.Dipole_1_assembly_atom_ID_1' 'Cross_correlation_DD' yes
'_Cross_correlation_DD.Dipole_1_assembly_atom_ID_2' 'Cross_correlation_DD' yes
'_Cross_correlation_DD.Dipole_2_assembly_atom_ID_1' 'Cross_correlation_DD' yes
'_Cross_correlation_DD.Dipole_2_assembly_atom_ID_2' 'Cross_correlation_DD' yes
'_Theoretical_cross_correlation_DD.Dipole_1_assembly_atom_ID_1' 'Theoretical_cross_correlation_DD' yes
'_Theoretical_cross_correlation_DD.Dipole_1_assembly_atom_ID_2' 'Theoretical_cross_correlation_DD' yes
'_Theoretical_cross_correlation_DD.Dipole_2_assembly_atom_ID_1' 'Theoretical_cross_correlation_DD' yes
'_Theoretical_cross_correlation_DD.Dipole_2_assembly_atom_ID_2' 'Theoretical_cross_correlation_DD' yes
'_Cross_correlation_D_CSA.Dipole_assembly_atom_ID_1' 'Cross_correlation_D_CSA' yes
'_Cross_correlation_D_CSA.Dipole_assembly_atom_ID_2' 'Cross_correlation_D_CSA' yes
'_Cross_correlation_D_CSA.CSA_assembly_atom_ID_1' 'Cross_correlation_D_CSA' yes
'_Cross_correlation_D_CSA.CSA_assembly_atom_ID_2' 'Cross_correlation_D_CSA' yes
'_Order_param.Assembly_atom_ID' 'Order_param' yes
'_PH_titr_result.Atm_obs_assembly_atom_ID' 'PH_titr_result' yes
'_PH_titr_result.Atm_titr_assembly_atom_ID' 'PH_titr_result' yes
'_D_H_fractionation_factor.Assembly_atom_ID' 'D_H_fractionation_factor' yes
'_Binding_result.Atm_obs_assembly_atom_ID' 'Binding_result' yes
'_Deduced_secd_struct_feature.Assembly_atom_ID' 'Deduced_secd_struct_feature' yes
'_Deduced_H_bond.Heavy_atom_assembly_atom_ID_1' 'Deduced_H_bond' yes
'_Deduced_H_bond.Heavy_atom_assembly_atom_ID_2' 'Deduced_H_bond' yes
'_Deduced_H_bond.H_atom_assembly_atom_ID' 'Deduced_H_bond' yes
'_Atom_site.Assembly_atom_ID' 'Atom_site' yes
'_Rep_conf.Assembly_atom_ID' 'Rep_conf' yes
'_Angular_order_param.Assembly_atom_ID' 'Angular_order_param' yes
'_Tertiary_struct.Assembly_atom_ID' 'Tertiary_struct' yes
'_Bond_annotation.Assembly_atom_ID_1' 'Bond_annotation' yes
'_Bond_annotation.Assembly_atom_ID_2' 'Bond_annotation' yes
'_Structure_interaction.Assembly_atom_ID_1' 'Structure_interaction' yes
'_Structure_interaction.Assembly_atom_ID_2' 'Structure_interaction' yes
'_Tensor.Assembly_atom_ID' 'Tensor' yes
'_Interatomic_dist.Assembly_atom_ID_1' 'Interatomic_dist' yes
'_Interatomic_dist.Assembly_atom_ID_2' 'Interatomic_dist' yes
'_Gen_dist_constraint.Assembly_atom_ID_1' 'Gen_dist_constraint' yes
'_Gen_dist_constraint.Assembly_atom_ID_2' 'Gen_dist_constraint' yes
'_Dist_constraint.Assembly_atom_ID' 'Dist_constraint' yes
'_Floating_chirality.Assembly_atom_ID_1' 'Floating_chirality' yes
'_Floating_chirality.Assembly_atom_ID_2' 'Floating_chirality' yes
'_Torsion_angle_constraint.Assembly_atom_ID_1' 'Torsion_angle_constraint' yes
'_Torsion_angle_constraint.Assembly_atom_ID_2' 'Torsion_angle_constraint' yes
'_Torsion_angle_constraint.Assembly_atom_ID_3' 'Torsion_angle_constraint' yes
'_Torsion_angle_constraint.Assembly_atom_ID_4' 'Torsion_angle_constraint' yes
'_RDC_constraint.Assembly_atom_ID_1' 'RDC_constraint' yes
'_RDC_constraint.Assembly_atom_ID_2' 'RDC_constraint' yes
'_J_three_bond_constraint.Assembly_atom_ID_1' 'J_three_bond_constraint' yes
'_J_three_bond_constraint.Assembly_atom_ID_2' 'J_three_bond_constraint' yes
'_J_three_bond_constraint.Assembly_atom_ID_3' 'J_three_bond_constraint' yes
'_J_three_bond_constraint.Assembly_atom_ID_4' 'J_three_bond_constraint' yes
'_CA_CB_constraint.Assembly_atom_ID_1' 'CA_CB_constraint' yes
'_CA_CB_constraint.Assembly_atom_ID_2' 'CA_CB_constraint' yes
'_CA_CB_constraint.Assembly_atom_ID_3' 'CA_CB_constraint' yes
'_CA_CB_constraint.Assembly_atom_ID_4' 'CA_CB_constraint' yes
'_CA_CB_constraint.Assembly_atom_ID_5' 'CA_CB_constraint' yes
'_H_chem_shift_constraint.Assembly_atom_ID' 'H_chem_shift_constraint' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Bond.Assembly_atom_ID_1' '_Atom.Assembly_atom_ID'
'_Bond.Assembly_atom_ID_2' '_Atom.Assembly_atom_ID'
'_Angle.Assembly_atom_ID_1' '_Atom.Assembly_atom_ID'
'_Angle.Assembly_atom_ID_2' '_Atom.Assembly_atom_ID'
'_Angle.Assembly_atom_ID_3' '_Atom.Assembly_atom_ID'
'_Torsion_angle.Assembly_atom_ID_1' '_Atom.Assembly_atom_ID'
'_Torsion_angle.Assembly_atom_ID_2' '_Atom.Assembly_atom_ID'
'_Torsion_angle.Assembly_atom_ID_3' '_Atom.Assembly_atom_ID'
'_Torsion_angle.Assembly_atom_ID_4' '_Atom.Assembly_atom_ID'
'_Assembly_segment.Assembly_atom_ID' '_Atom.Assembly_atom_ID'
'_Author_annotation.Assembly_atom_ID' '_Atom.Assembly_atom_ID'
'_Sample_component_atom_isotope.Assembly_atom_ID' '_Atom.Assembly_atom_ID'
'_Atom_chem_shift.Assembly_atom_ID' '_Atom.Assembly_atom_ID'
'_Theoretical_chem_shift.Assembly_atom_ID' '_Atom.Assembly_atom_ID'
'_Coupling_constant.Assembly_atom_ID_1' '_Atom.Assembly_atom_ID'
'_Coupling_constant.Assembly_atom_ID_2' '_Atom.Assembly_atom_ID'
'_Theoretical_coupling_constant.Assembly_atom_ID_1' '_Atom.Assembly_atom_ID'
'_Theoretical_coupling_constant.Assembly_atom_ID_2' '_Atom.Assembly_atom_ID'
'_Assigned_peak_chem_shift.Assembly_atom_ID' '_Atom.Assembly_atom_ID'
'_Assigned_spectral_transition.Assembly_atom_ID' '_Atom.Assembly_atom_ID'
'_Resonance_assignment.Assembly_atom_ID' '_Atom.Assembly_atom_ID'
'_Isotope_effect.Assembly_atom_ID' '_Atom.Assembly_atom_ID'
'_Isotope_label_pattern.Assembly_atom_ID' '_Atom.Assembly_atom_ID'
'_Chem_shift_perturbation.Assembly_atom_ID' '_Atom.Assembly_atom_ID'
'_CS_anisotropy.Assembly_atom_ID' '_Atom.Assembly_atom_ID'
'_RDC.Assembly_atom_ID_1' '_Atom.Assembly_atom_ID'
'_RDC.Assembly_atom_ID_2' '_Atom.Assembly_atom_ID'
'_Dipolar_coupling.Assembly_atom_ID_1' '_Atom.Assembly_atom_ID'
'_Dipolar_coupling.Assembly_atom_ID_2' '_Atom.Assembly_atom_ID'
'_Spectral_density.Assembly_atom_ID' '_Atom.Assembly_atom_ID'
'_Other_data.Assembly_atom_ID' '_Atom.Assembly_atom_ID'
'_Chemical_rate.Assembly_atom_ID' '_Atom.Assembly_atom_ID'
'_H_exch_rate.Assembly_atom_ID' '_Atom.Assembly_atom_ID'
'_H_exch_protection_factor.Assembly_atom_ID' '_Atom.Assembly_atom_ID'
'_Homonucl_NOE.Assembly_atom_ID_1' '_Atom.Assembly_atom_ID'
'_Homonucl_NOE.Assembly_atom_ID_2' '_Atom.Assembly_atom_ID'
'_Heteronucl_NOE.Assembly_atom_ID_1' '_Atom.Assembly_atom_ID'
'_Heteronucl_NOE.Assembly_atom_ID_2' '_Atom.Assembly_atom_ID'
'_Theoretical_heteronucl_NOE.Assembly_atom_ID_1' '_Atom.Assembly_atom_ID'
'_Theoretical_heteronucl_NOE.Assembly_atom_ID_2' '_Atom.Assembly_atom_ID'
'_T1.Assembly_atom_ID' '_Atom.Assembly_atom_ID'
'_Theoretical_T1.Assembly_atom_ID' '_Atom.Assembly_atom_ID'
'_T1rho.Assembly_atom_ID' '_Atom.Assembly_atom_ID'
'_T2.Assembly_atom_ID' '_Atom.Assembly_atom_ID'
'_Theoretical_T2.Assembly_atom_ID' '_Atom.Assembly_atom_ID'
'_Auto_relaxation.Assembly_atom_ID' '_Atom.Assembly_atom_ID'
'_Theoretical_auto_relaxation.Assembly_atom_ID' '_Atom.Assembly_atom_ID'
'_Dipole_dipole_relax.Assembly_atom_ID_1' '_Atom.Assembly_atom_ID'
'_Dipole_dipole_relax.Assembly_atom_ID_2' '_Atom.Assembly_atom_ID'
'_Cross_correlation_DD.Dipole_1_assembly_atom_ID_1' '_Atom.Assembly_atom_ID'
'_Cross_correlation_DD.Dipole_1_assembly_atom_ID_2' '_Atom.Assembly_atom_ID'
'_Cross_correlation_DD.Dipole_2_assembly_atom_ID_1' '_Atom.Assembly_atom_ID'
'_Cross_correlation_DD.Dipole_2_assembly_atom_ID_2' '_Atom.Assembly_atom_ID'
'_Theoretical_cross_correlation_DD.Dipole_1_assembly_atom_ID_1' '_Atom.Assembly_atom_ID'
'_Theoretical_cross_correlation_DD.Dipole_1_assembly_atom_ID_2' '_Atom.Assembly_atom_ID'
'_Theoretical_cross_correlation_DD.Dipole_2_assembly_atom_ID_1' '_Atom.Assembly_atom_ID'
'_Theoretical_cross_correlation_DD.Dipole_2_assembly_atom_ID_2' '_Atom.Assembly_atom_ID'
'_Cross_correlation_D_CSA.Dipole_assembly_atom_ID_1' '_Atom.Assembly_atom_ID'
'_Cross_correlation_D_CSA.Dipole_assembly_atom_ID_2' '_Atom.Assembly_atom_ID'
'_Cross_correlation_D_CSA.CSA_assembly_atom_ID_1' '_Atom.Assembly_atom_ID'
'_Cross_correlation_D_CSA.CSA_assembly_atom_ID_2' '_Atom.Assembly_atom_ID'
'_Order_param.Assembly_atom_ID' '_Atom.Assembly_atom_ID'
'_PH_titr_result.Atm_obs_assembly_atom_ID' '_Atom.Assembly_atom_ID'
'_PH_titr_result.Atm_titr_assembly_atom_ID' '_Atom.Assembly_atom_ID'
'_D_H_fractionation_factor.Assembly_atom_ID' '_Atom.Assembly_atom_ID'
'_Binding_result.Atm_obs_assembly_atom_ID' '_Atom.Assembly_atom_ID'
'_Deduced_secd_struct_feature.Assembly_atom_ID' '_Atom.Assembly_atom_ID'
'_Deduced_H_bond.Heavy_atom_assembly_atom_ID_1' '_Atom.Assembly_atom_ID'
'_Deduced_H_bond.Heavy_atom_assembly_atom_ID_2' '_Atom.Assembly_atom_ID'
'_Deduced_H_bond.H_atom_assembly_atom_ID' '_Atom.Assembly_atom_ID'
'_Atom_site.Assembly_atom_ID' '_Atom.Assembly_atom_ID'
'_Rep_conf.Assembly_atom_ID' '_Atom.Assembly_atom_ID'
'_Angular_order_param.Assembly_atom_ID' '_Atom.Assembly_atom_ID'
'_Tertiary_struct.Assembly_atom_ID' '_Atom.Assembly_atom_ID'
'_Bond_annotation.Assembly_atom_ID_1' '_Atom.Assembly_atom_ID'
'_Bond_annotation.Assembly_atom_ID_2' '_Atom.Assembly_atom_ID'
'_Structure_interaction.Assembly_atom_ID_1' '_Atom.Assembly_atom_ID'
'_Structure_interaction.Assembly_atom_ID_2' '_Atom.Assembly_atom_ID'
'_Tensor.Assembly_atom_ID' '_Atom.Assembly_atom_ID'
'_Interatomic_dist.Assembly_atom_ID_1' '_Atom.Assembly_atom_ID'
'_Interatomic_dist.Assembly_atom_ID_2' '_Atom.Assembly_atom_ID'
'_Gen_dist_constraint.Assembly_atom_ID_1' '_Atom.Assembly_atom_ID'
'_Gen_dist_constraint.Assembly_atom_ID_2' '_Atom.Assembly_atom_ID'
'_Dist_constraint.Assembly_atom_ID' '_Atom.Assembly_atom_ID'
'_Floating_chirality.Assembly_atom_ID_1' '_Atom.Assembly_atom_ID'
'_Floating_chirality.Assembly_atom_ID_2' '_Atom.Assembly_atom_ID'
'_Torsion_angle_constraint.Assembly_atom_ID_1' '_Atom.Assembly_atom_ID'
'_Torsion_angle_constraint.Assembly_atom_ID_2' '_Atom.Assembly_atom_ID'
'_Torsion_angle_constraint.Assembly_atom_ID_3' '_Atom.Assembly_atom_ID'
'_Torsion_angle_constraint.Assembly_atom_ID_4' '_Atom.Assembly_atom_ID'
'_RDC_constraint.Assembly_atom_ID_1' '_Atom.Assembly_atom_ID'
'_RDC_constraint.Assembly_atom_ID_2' '_Atom.Assembly_atom_ID'
'_J_three_bond_constraint.Assembly_atom_ID_1' '_Atom.Assembly_atom_ID'
'_J_three_bond_constraint.Assembly_atom_ID_2' '_Atom.Assembly_atom_ID'
'_J_three_bond_constraint.Assembly_atom_ID_3' '_Atom.Assembly_atom_ID'
'_J_three_bond_constraint.Assembly_atom_ID_4' '_Atom.Assembly_atom_ID'
'_CA_CB_constraint.Assembly_atom_ID_1' '_Atom.Assembly_atom_ID'
'_CA_CB_constraint.Assembly_atom_ID_2' '_Atom.Assembly_atom_ID'
'_CA_CB_constraint.Assembly_atom_ID_3' '_Atom.Assembly_atom_ID'
'_CA_CB_constraint.Assembly_atom_ID_4' '_Atom.Assembly_atom_ID'
'_CA_CB_constraint.Assembly_atom_ID_5' '_Atom.Assembly_atom_ID'
'_H_chem_shift_constraint.Assembly_atom_ID' '_Atom.Assembly_atom_ID'
stop_
_item_type.code 'int'
save_
save__Atom.Entity_assembly_ID
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Atom.Entity_assembly_ID'
_item.category_id 'Atom'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Atom.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Atom.Entity_ID'
_item.category_id 'Atom'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Atom.Comp_index_ID
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Atom.Comp_index_ID'
_item.category_id 'Atom'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Atom.Seq_ID
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Atom.Seq_ID'
_item.category_id 'Atom'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Atom.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Atom.Comp_ID'
_item.category_id 'Atom'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Atom.Atom_type_ID
_item_description.description
;
Pointer to '_Atom_type.ID'
;
_item.name '_Atom.Atom_type_ID'
_item.category_id 'Atom'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Atom.Atom_ID
_item_description.description
;
The value of _Atom.Atom_ID must uniquely identify a record in the atom list.
;
_item.name '_Atom.Atom_ID'
_item.category_id 'Atom'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Atom.Type_symbol
_item_description.description
;
The code used to identify the atom specie(s) representing this atom type.
Normally this code is the element symbol. The code may be composed of any character
except an underline with the additional proviso that digits designate an
oxidation state and must be followed by a + or - character.
;
_item.name '_Atom.Type_symbol'
_item.category_id 'Atom'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Atom.PDB_one_letter_code
_item_description.description
;
One-letter code used by the PDB for amino acids and nucleic acids.
;
_item.name '_Atom.PDB_one_letter_code'
_item.category_id 'Atom'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Atom.PDB_strand_ID
_item_description.description
;
PDB strand/chain id.
;
_item.name '_Atom.PDB_strand_ID'
_item.category_id 'Atom'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Atom.PDB_ins_code
_item_description.description
;
PDB insertion code.
;
_item.name '_Atom.PDB_ins_code'
_item.category_id 'Atom'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Atom.PDB_asym_ID
_item_description.description
;
Pointer to _Atom_site.PDBX_label_asym_ID'.
;
_item.name '_Atom.PDB_asym_ID'
_item.category_id 'Atom'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Atom.PDB_seq_ID
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Atom.PDB_seq_ID'
_item.category_id 'Atom'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Atom.PDB_comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Atom.PDB_comp_ID'
_item.category_id 'Atom'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Atom.PDB_group
_item_description.description
;
The group of atoms to which the atom site belongs. This data item is provided
for compatibility with the original Protein Data Bank format, and only for
that purpose.
;
_item.name '_Atom.PDB_group'
_item.category_id 'Atom'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Atom.PDB_atom_ID
_item_description.description
;
This data item is a pointer to '_Chem_comp_atom.Atom_ID in the chem_comp_atom
category.
;
_item.name '_Atom.PDB_atom_ID'
_item.category_id 'Atom'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Atom.PDB_atom_type
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_Atom.PDB_atom_type'
_item.category_id 'Atom'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Atom.Sf_ID
_item_description.description
;
Pointer to '_Assembly.Sf_ID'
;
_item.name '_Atom.Sf_ID'
_item.category_id 'Atom'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Atom.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Atom.Entry_ID'
_item.category_id 'Atom'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Atom.Assembly_ID
_item_description.description
;
Pointer to '_Assembly.ID'
;
_item.name '_Atom.Assembly_ID'
_item.category_id 'Atom'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Assembly_bio_function
_category.description
;
Items in the assembly_bio_function category describe the biological functions carried out by a molecular assembly.
;
_category.id 'Assembly_bio_function'
_category.mandatory_code yes
loop_
_category_key.name
'_Assembly_bio_function.Biological_function'
'_Assembly_bio_function.Entry_ID'
'_Assembly_bio_function.Assembly_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'assembly'
stop_
save_
save__Assembly_bio_function.Biological_function
_item_description.description
;
Very brief description of the biological function of the entity assembly.
;
_item.name '_Assembly_bio_function.Biological_function'
_item.category_id 'Assembly_bio_function'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Assembly_bio_function.Sf_ID
_item_description.description
;
Pointer to '_Assembly.Sf_ID'
;
_item.name '_Assembly_bio_function.Sf_ID'
_item.category_id 'Assembly_bio_function'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Assembly_bio_function.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Assembly_bio_function.Entry_ID'
_item.category_id 'Assembly_bio_function'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Assembly_bio_function.Assembly_ID
_item_description.description
;
Pointer to '_Assembly.ID'
;
_item.name '_Assembly_bio_function.Assembly_ID'
_item.category_id 'Assembly_bio_function'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Angle
_category.description
;
Items in the angle category define a unique identifier for each angle described by three linked atoms in the molecular assembly.
;
_category.id 'Angle'
_category.mandatory_code yes
loop_
_category_key.name
'_Angle.ID'
'_Angle.Entry_ID'
'_Angle.Assembly_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'assembly'
stop_
save_
save__Angle.ID
_item_description.description
;
Unique identifier for the angle that is valid across the full molecular
assembly.
;
_item.name '_Angle.ID'
_item.category_id 'Angle'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Angle.Angle_name
_item_description.description
;
Name for the angle defined as a community recognized standard.
;
_item.name '_Angle.Angle_name'
_item.category_id 'Angle'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Angle.Assembly_atom_ID_1
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Angle.Assembly_atom_ID_1'
_item.category_id 'Angle'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Angle.Entity_assembly_ID_1
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Angle.Entity_assembly_ID_1'
_item.category_id 'Angle'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Angle.Entity_ID_1
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Angle.Entity_ID_1'
_item.category_id 'Angle'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Angle.Entity_label_1
_item_description.description
;
Pointer to a saveframe of the category 'entity'
;
_item.name '_Angle.Entity_label_1'
_item.category_id 'Angle'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Angle.Comp_ID_1
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Angle.Comp_ID_1'
_item.category_id 'Angle'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Angle.Comp_label_1
_item_description.description
;
Pointer to a saveframe of the category 'chem_comp'
;
_item.name '_Angle.Comp_label_1'
_item.category_id 'Angle'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Angle.Comp_index_ID_1
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Angle.Comp_index_ID_1'
_item.category_id 'Angle'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Angle.Seq_ID_1
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Angle.Seq_ID_1'
_item.category_id 'Angle'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Angle.Atom_ID_1
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Angle.Atom_ID_1'
_item.category_id 'Angle'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Angle.Atom_type_1
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_Angle.Atom_type_1'
_item.category_id 'Angle'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Angle.Assembly_atom_ID_2
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Angle.Assembly_atom_ID_2'
_item.category_id 'Angle'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Angle.Entity_assembly_ID_2
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Angle.Entity_assembly_ID_2'
_item.category_id 'Angle'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Angle.Entity_ID_2
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Angle.Entity_ID_2'
_item.category_id 'Angle'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Angle.Entity_label_2
_item_description.description
;
Pointer to a saveframe of the category 'entity'
;
_item.name '_Angle.Entity_label_2'
_item.category_id 'Angle'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Angle.Comp_ID_2
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Angle.Comp_ID_2'
_item.category_id 'Angle'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Angle.Comp_label_2
_item_description.description
;
Pointer to a saveframe of the category 'chem_comp'
;
_item.name '_Angle.Comp_label_2'
_item.category_id 'Angle'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Angle.Comp_index_ID_2
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Angle.Comp_index_ID_2'
_item.category_id 'Angle'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Angle.Seq_ID_2
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Angle.Seq_ID_2'
_item.category_id 'Angle'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Angle.Atom_ID_2
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Angle.Atom_ID_2'
_item.category_id 'Angle'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Angle.Atom_type_2
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_Angle.Atom_type_2'
_item.category_id 'Angle'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Angle.Assembly_atom_ID_3
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Angle.Assembly_atom_ID_3'
_item.category_id 'Angle'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Angle.Entity_assembly_ID_3
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Angle.Entity_assembly_ID_3'
_item.category_id 'Angle'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Angle.Entity_ID_3
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Angle.Entity_ID_3'
_item.category_id 'Angle'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Angle.Entity_label_3
_item_description.description
;
Pointer to a saveframe of the category 'entity'
;
_item.name '_Angle.Entity_label_3'
_item.category_id 'Angle'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Angle.Comp_ID_3
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Angle.Comp_ID_3'
_item.category_id 'Angle'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Angle.Comp_label_3
_item_description.description
;
Pointer to a saveframe of the category 'chem_comp'
;
_item.name '_Angle.Comp_label_3'
_item.category_id 'Angle'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Angle.Comp_index_ID_3
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Angle.Comp_index_ID_3'
_item.category_id 'Angle'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Angle.Seq_ID_3
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Angle.Seq_ID_3'
_item.category_id 'Angle'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Angle.Atom_ID_3
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Angle.Atom_ID_3'
_item.category_id 'Angle'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Angle.Atom_type_3
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_Angle.Atom_type_3'
_item.category_id 'Angle'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Angle.Sf_ID
_item_description.description
;
Pointer to '_Assembly.Sf_ID'
;
_item.name '_Angle.Sf_ID'
_item.category_id 'Angle'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Angle.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Angle.Entry_ID'
_item.category_id 'Angle'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Angle.Assembly_ID
_item_description.description
;
Pointer to '_Assembly.ID'
;
_item.name '_Angle.Assembly_ID'
_item.category_id 'Angle'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Torsion_angle
_category.description
;
Items in the torsion_angle category define a unique identifier for each torsion angle in the molecular assembly.
;
_category.id 'Torsion_angle'
_category.mandatory_code yes
loop_
_category_key.name
'_Torsion_angle.ID'
'_Torsion_angle.Entry_ID'
'_Torsion_angle.Assembly_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'assembly'
stop_
save_
save__Torsion_angle.ID
_item_description.description
;
Unique identifier for the torsion angle that is valid across the full molecular
assembly.
;
_item.name '_Torsion_angle.ID'
_item.category_id 'Torsion_angle'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Torsion_angle.Torsion_angle_name
_item_description.description
;
Name for the torsion angle commonly used in the scientific literature or
defined by a recognized organization for standard scientific nomenclature.
;
_item.name '_Torsion_angle.Torsion_angle_name'
_item.category_id 'Torsion_angle'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Torsion_angle.Assembly_atom_ID_1
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Torsion_angle.Assembly_atom_ID_1'
_item.category_id 'Torsion_angle'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Torsion_angle.Entity_assembly_ID_1
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Torsion_angle.Entity_assembly_ID_1'
_item.category_id 'Torsion_angle'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Torsion_angle.Entity_ID_1
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Torsion_angle.Entity_ID_1'
_item.category_id 'Torsion_angle'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Torsion_angle.Entity_label_1
_item_description.description
;
Pointer to a saveframe of the category 'entity'
;
_item.name '_Torsion_angle.Entity_label_1'
_item.category_id 'Torsion_angle'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Torsion_angle.Comp_ID_1
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Torsion_angle.Comp_ID_1'
_item.category_id 'Torsion_angle'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Torsion_angle.Comp_label_1
_item_description.description
;
Pointer to a saveframe of the category 'chem_comp'
;
_item.name '_Torsion_angle.Comp_label_1'
_item.category_id 'Torsion_angle'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Torsion_angle.Comp_index_ID_1
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Torsion_angle.Comp_index_ID_1'
_item.category_id 'Torsion_angle'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Torsion_angle.Seq_ID_1
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Torsion_angle.Seq_ID_1'
_item.category_id 'Torsion_angle'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Torsion_angle.Atom_ID_1
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Torsion_angle.Atom_ID_1'
_item.category_id 'Torsion_angle'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Torsion_angle.Atom_type_1
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_Torsion_angle.Atom_type_1'
_item.category_id 'Torsion_angle'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Torsion_angle.Assembly_atom_ID_2
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Torsion_angle.Assembly_atom_ID_2'
_item.category_id 'Torsion_angle'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Torsion_angle.Entity_assembly_ID_2
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Torsion_angle.Entity_assembly_ID_2'
_item.category_id 'Torsion_angle'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Torsion_angle.Entity_ID_2
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Torsion_angle.Entity_ID_2'
_item.category_id 'Torsion_angle'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Torsion_angle.Entity_label_2
_item_description.description
;
Pointer to a saveframe of the category 'entity'
;
_item.name '_Torsion_angle.Entity_label_2'
_item.category_id 'Torsion_angle'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Torsion_angle.Comp_ID_2
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Torsion_angle.Comp_ID_2'
_item.category_id 'Torsion_angle'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Torsion_angle.Comp_label_2
_item_description.description
;
Pointer to a saveframe of the category 'chem_comp'
;
_item.name '_Torsion_angle.Comp_label_2'
_item.category_id 'Torsion_angle'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Torsion_angle.Comp_index_ID_2
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Torsion_angle.Comp_index_ID_2'
_item.category_id 'Torsion_angle'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Torsion_angle.Seq_ID_2
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Torsion_angle.Seq_ID_2'
_item.category_id 'Torsion_angle'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Torsion_angle.Atom_ID_2
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Torsion_angle.Atom_ID_2'
_item.category_id 'Torsion_angle'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Torsion_angle.Atom_type_2
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_Torsion_angle.Atom_type_2'
_item.category_id 'Torsion_angle'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Torsion_angle.Assembly_atom_ID_3
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Torsion_angle.Assembly_atom_ID_3'
_item.category_id 'Torsion_angle'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Torsion_angle.Entity_assembly_ID_3
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Torsion_angle.Entity_assembly_ID_3'
_item.category_id 'Torsion_angle'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Torsion_angle.Entity_ID_3
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Torsion_angle.Entity_ID_3'
_item.category_id 'Torsion_angle'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Torsion_angle.Entity_label_3
_item_description.description
;
Pointer to a saveframe of the category 'entity'
;
_item.name '_Torsion_angle.Entity_label_3'
_item.category_id 'Torsion_angle'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Torsion_angle.Comp_ID_3
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Torsion_angle.Comp_ID_3'
_item.category_id 'Torsion_angle'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Torsion_angle.Comp_label_3
_item_description.description
;
Pointer to a saveframe of the category 'chem_comp'
;
_item.name '_Torsion_angle.Comp_label_3'
_item.category_id 'Torsion_angle'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Torsion_angle.Comp_index_ID_3
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Torsion_angle.Comp_index_ID_3'
_item.category_id 'Torsion_angle'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Torsion_angle.Seq_ID_3
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Torsion_angle.Seq_ID_3'
_item.category_id 'Torsion_angle'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Torsion_angle.Atom_ID_3
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Torsion_angle.Atom_ID_3'
_item.category_id 'Torsion_angle'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Torsion_angle.Atom_type_3
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_Torsion_angle.Atom_type_3'
_item.category_id 'Torsion_angle'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Torsion_angle.Assembly_atom_ID_4
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Torsion_angle.Assembly_atom_ID_4'
_item.category_id 'Torsion_angle'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Torsion_angle.Entity_assembly_ID_4
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Torsion_angle.Entity_assembly_ID_4'
_item.category_id 'Torsion_angle'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Torsion_angle.Entity_ID_4
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Torsion_angle.Entity_ID_4'
_item.category_id 'Torsion_angle'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Torsion_angle.Entity_label_4
_item_description.description
;
Pointer to a saveframe of the category 'entity'
;
_item.name '_Torsion_angle.Entity_label_4'
_item.category_id 'Torsion_angle'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Torsion_angle.Comp_ID_4
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Torsion_angle.Comp_ID_4'
_item.category_id 'Torsion_angle'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Torsion_angle.Comp_label_4
_item_description.description
;
Pointer to a saveframe of the category 'chem_comp'
;
_item.name '_Torsion_angle.Comp_label_4'
_item.category_id 'Torsion_angle'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Torsion_angle.Comp_index_ID_4
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Torsion_angle.Comp_index_ID_4'
_item.category_id 'Torsion_angle'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Torsion_angle.Seq_ID_4
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Torsion_angle.Seq_ID_4'
_item.category_id 'Torsion_angle'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Torsion_angle.Atom_ID_4
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Torsion_angle.Atom_ID_4'
_item.category_id 'Torsion_angle'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Torsion_angle.Atom_type_4
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_Torsion_angle.Atom_type_4'
_item.category_id 'Torsion_angle'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Torsion_angle.Sf_ID
_item_description.description
;
Pointer to '_Assembly.Sf_ID'
;
_item.name '_Torsion_angle.Sf_ID'
_item.category_id 'Torsion_angle'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Torsion_angle.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Torsion_angle.Entry_ID'
_item.category_id 'Torsion_angle'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Torsion_angle.Assembly_ID
_item_description.description
;
Pointer to '_Assembly.ID'
;
_item.name '_Torsion_angle.Assembly_ID'
_item.category_id 'Torsion_angle'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Assembly_segment
_category.description
;
Items in the assembly_segment category define at levels from atom to chemical component subsets of the assembly. The subsets may be but are not limited to contiguous atoms or components of the assembly. As an example, the active site of a molecular assembly could be defined as a segment.
;
_category.id 'Assembly_segment'
_category.mandatory_code yes
loop_
_category_key.name
'_Assembly_segment.ID'
'_Assembly_segment.Entry_ID'
'_Assembly_segment.Assembly_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'assembly'
stop_
save_
save__Assembly_segment.ID
_item_description.description
;
Integer value that uniquely defines the segment of the molecular assembly
described. This tag is not the primary key for this table.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Assembly_segment.ID' 'Assembly_segment' yes
'_Assembly_segment_description.Assembly_segment_ID' 'Assembly_segment_description' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Assembly_segment_description.Assembly_segment_ID' '_Assembly_segment.ID'
stop_
_item_type.code 'int'
save_
save__Assembly_segment.Entity_assembly_ID
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Assembly_segment.Entity_assembly_ID'
_item.category_id 'Assembly_segment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Assembly_segment.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Assembly_segment.Entity_ID'
_item.category_id 'Assembly_segment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Assembly_segment.Entity_label
_item_description.description
;
Pointer to a saveframe of the category 'entity'
;
_item.name '_Assembly_segment.Entity_label'
_item.category_id 'Assembly_segment'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Assembly_segment.Comp_index_ID
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Assembly_segment.Comp_index_ID'
_item.category_id 'Assembly_segment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Assembly_segment.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Assembly_segment.Comp_ID'
_item.category_id 'Assembly_segment'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Assembly_segment.Comp_label
_item_description.description
;
Pointer to a saveframe of the category 'chem_comp'
;
_item.name '_Assembly_segment.Comp_label'
_item.category_id 'Assembly_segment'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Assembly_segment.Seq_ID
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Assembly_segment.Seq_ID'
_item.category_id 'Assembly_segment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Assembly_segment.Atom_ID
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Assembly_segment.Atom_ID'
_item.category_id 'Assembly_segment'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Assembly_segment.Assembly_atom_ID
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Assembly_segment.Assembly_atom_ID'
_item.category_id 'Assembly_segment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Assembly_segment.Sf_ID
_item_description.description
;
Pointer to '_Assembly.Sf_ID'
;
_item.name '_Assembly_segment.Sf_ID'
_item.category_id 'Assembly_segment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Assembly_segment.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Assembly_segment.Entry_ID'
_item.category_id 'Assembly_segment'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Assembly_segment.Assembly_ID
_item_description.description
;
Pointer to '_Assembly.ID'
;
_item.name '_Assembly_segment.Assembly_ID'
_item.category_id 'Assembly_segment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Assembly_segment_description
_category.description
;
Items in the assembly_segment_description category provide a description of an assembly segment.
;
_category.id 'Assembly_segment_description'
_category.mandatory_code yes
loop_
_category_key.name
'_Assembly_segment_description.Assembly_segment_ID'
'_Assembly_segment_description.Entry_ID'
'_Assembly_segment_description.Assembly_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'assembly'
stop_
save_
save__Assembly_segment_description.Assembly_segment_ID
_item_description.description
;
Pointer to '_Assembly_segment.ID'
;
_item.name '_Assembly_segment_description.Assembly_segment_ID'
_item.category_id 'Assembly_segment_description'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Assembly_segment_description.Code
_item_description.description
;
Code that defines the type of assembly segment.
;
_item.name '_Assembly_segment_description.Code'
_item.category_id 'Assembly_segment_description'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Assembly_segment_description.Details
_item_description.description
;
Text providing additional information about the assembly segment.
;
_item.name '_Assembly_segment_description.Details'
_item.category_id 'Assembly_segment_description'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Assembly_segment_description.Sf_ID
_item_description.description
;
Pointer to '_Assembly.Sf_ID'
;
_item.name '_Assembly_segment_description.Sf_ID'
_item.category_id 'Assembly_segment_description'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Assembly_segment_description.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Assembly_segment_description.Entry_ID'
_item.category_id 'Assembly_segment_description'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Assembly_segment_description.Assembly_ID
_item_description.description
;
Pointer to '_Assembly.ID'
;
_item.name '_Assembly_segment_description.Assembly_ID'
_item.category_id 'Assembly_segment_description'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Assembly_keyword
_category.description
;
Items in the assembly_keyword category provide keywords describing the molecular system.
;
_category.id 'Assembly_keyword'
_category.mandatory_code yes
loop_
_category_key.name
'_Assembly_keyword.Keyword'
'_Assembly_keyword.Entry_ID'
'_Assembly_keyword.Assembly_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'assembly'
stop_
save_
save__Assembly_keyword.Keyword
_item_description.description
;
A word or very brief phrase that provide a concise description of the entity
assembly.
;
_item.name '_Assembly_keyword.Keyword'
_item.category_id 'Assembly_keyword'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Assembly_keyword.Sf_ID
_item_description.description
;
Pointer to '_Assembly.Sf_ID'
;
_item.name '_Assembly_keyword.Sf_ID'
_item.category_id 'Assembly_keyword'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Assembly_keyword.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Assembly_keyword.Entry_ID'
_item.category_id 'Assembly_keyword'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Assembly_keyword.Assembly_ID
_item_description.description
;
Pointer to '_Assembly.ID'
;
_item.name '_Assembly_keyword.Assembly_ID'
_item.category_id 'Assembly_keyword'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Assembly_citation
_category.description
;
Items in the assembly_citation category provide a pointer to a citation where the molecular assembly is described.
;
_category.id 'Assembly_citation'
_category.mandatory_code yes
loop_
_category_key.name
'_Assembly_citation.Citation_ID'
'_Assembly_citation.Entry_ID'
'_Assembly_citation.Assembly_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'assembly'
stop_
save_
save__Assembly_citation.Citation_ID
_item_description.description
;
Pointer to '_Citation.ID'
;
_item.name '_Assembly_citation.Citation_ID'
_item.category_id 'Assembly_citation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Assembly_citation.Citation_label
_item_description.description
;
Pointer to a saveframe of the category citation.
;
_item.name '_Assembly_citation.Citation_label'
_item.category_id 'Assembly_citation'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Assembly_citation.Sf_ID
_item_description.description
;
Pointer to '_Assembly.Sf_ID'
;
_item.name '_Assembly_citation.Sf_ID'
_item.category_id 'Assembly_citation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Assembly_citation.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Assembly_citation.Entry_ID'
_item.category_id 'Assembly_citation'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Assembly_citation.Assembly_ID
_item_description.description
;
Pointer to '_Assembly.ID'
;
_item.name '_Assembly_citation.Assembly_ID'
_item.category_id 'Assembly_citation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Assembly_annotation_list
_category.description
;
Items in the assembly_annotation list category provide details about the author provided annoations describing the molecular assembly studied.
;
_category.id 'Assembly_annotation_list'
loop_
_category_key.name
'_Assembly_annotation_list.Entry_ID'
'_Assembly_annotation_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'assembly_annotation'
stop_
save_
save__Assembly_annotation_list.Sf_category
_item_description.description
;
Category assigned to the information in the saveframe.
;
_item.name '_Assembly_annotation_list.Sf_category'
_item.category_id 'Assembly_annotation_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Assembly_annotation_list.Sf_framecode
_item_description.description
;
The framecode for the save frame where author defined annotations for the
molecular assembly studied are provided.
;
_item.name '_Assembly_annotation_list.Sf_framecode'
_item.category_id 'Assembly_annotation_list'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Assembly_annotation_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Assembly_annotation_list.Entry_ID'
_item.category_id 'Assembly_annotation_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Assembly_annotation_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Assembly_annotation_list.Sf_ID' 'Assembly_annotation_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Assembly_annotation_list.ID
_item_description.description
;
An integer value that uniquely defines the assembly annotation saveframe
from other assembly annotation saveframes in the entry.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Assembly_annotation_list.ID' 'Assembly_annotation_list' yes
'_Author_annotation.Assembly_annotation_list_ID' 'Author_annotation' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Author_annotation.Assembly_annotation_list_ID' '_Assembly_annotation_list.ID'
stop_
_item_type.code 'int'
save_
save__Assembly_annotation_list.Source
_item_description.description
;
Code defining the source of the annotation provided.
;
_item.name '_Assembly_annotation_list.Source'
_item.category_id 'Assembly_annotation_list'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Assembly_annotation_list.Details
_item_description.description
;
Text providing additional information regarding the annotation provided
for the assembly and/or its subsystems.
;
_item.name '_Assembly_annotation_list.Details'
_item.category_id 'Assembly_annotation_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save_Author_annotation
_category.description
;
Items in the assembly_annotation category define the author supplied annotations that describe the molecular assembly studied.
;
_category.id 'Author_annotation'
loop_
_category_key.name
'_Author_annotation.ID'
'_Author_annotation.Entry_ID'
'_Author_annotation.Assembly_annotation_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'assembly_annotation'
stop_
save_
save__Author_annotation.ID
_item_description.description
;
An integer value that uniquely identifies the author provided annotation.
;
_item.name '_Author_annotation.ID'
_item.category_id 'Author_annotation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Author_annotation.Assembly_ID
_item_description.description
;
Pointer to '_Assembly.ID'
;
_item.name '_Author_annotation.Assembly_ID'
_item.category_id 'Author_annotation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Author_annotation.Assembly_subsystem_ID
_item_description.description
;
Pointer to '_Assembly_subsystem.ID'
;
_item.name '_Author_annotation.Assembly_subsystem_ID'
_item.category_id 'Author_annotation'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Author_annotation.Entity_assembly_ID
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Author_annotation.Entity_assembly_ID'
_item.category_id 'Author_annotation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Author_annotation.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Author_annotation.Entity_ID'
_item.category_id 'Author_annotation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Author_annotation.Comp_index_ID
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Author_annotation.Comp_index_ID'
_item.category_id 'Author_annotation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Author_annotation.Comp_index_ID_start
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Author_annotation.Comp_index_ID_start'
_item.category_id 'Author_annotation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Author_annotation.Comp_index_ID_end
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Author_annotation.Comp_index_ID_end'
_item.category_id 'Author_annotation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Author_annotation.Seq_ID
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Author_annotation.Seq_ID'
_item.category_id 'Author_annotation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Author_annotation.Seq_ID_start
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Author_annotation.Seq_ID_start'
_item.category_id 'Author_annotation'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Author_annotation.Seq_ID_end
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Author_annotation.Seq_ID_end'
_item.category_id 'Author_annotation'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Author_annotation.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Author_annotation.Comp_ID'
_item.category_id 'Author_annotation'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Author_annotation.Atom_ID
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Author_annotation.Atom_ID'
_item.category_id 'Author_annotation'
_item.mandatory_code no
_item_type.code 'atcode'
save_
save__Author_annotation.Assembly_atom_ID
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Author_annotation.Assembly_atom_ID'
_item.category_id 'Author_annotation'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Author_annotation.Annotation_code
_item_description.description
;
A code that describes the kind of annotation provided.
;
_item.name '_Author_annotation.Annotation_code'
_item.category_id 'Author_annotation'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Author_annotation.Sf_ID
_item_description.description
;
Pointer to '_Assembly_annotation_list.Sf_ID'
;
_item.name '_Author_annotation.Sf_ID'
_item.category_id 'Author_annotation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Author_annotation.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Author_annotation.Entry_ID'
_item.category_id 'Author_annotation'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Author_annotation.Assembly_annotation_list_ID
_item_description.description
;
Pointer to '_Assembly_annotation_list.ID'
;
_item.name '_Author_annotation.Assembly_annotation_list_ID'
_item.category_id 'Author_annotation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Assembly_subsystem
_category.description
;
Items in the assembly_subsystem category describe the molecule(s) in an assembly that together make up a subset that has structural or functional significance.
;
_category.id 'Assembly_subsystem'
loop_
_category_key.name
'_Assembly_subsystem.Entry_ID'
'_Assembly_subsystem.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'assembly_subsystems'
stop_
save_
save__Assembly_subsystem.Sf_category
_item_description.description
;
Category assigned to the information in the saveframe.
;
_item.name '_Assembly_subsystem.Sf_category'
_item.category_id 'Assembly_subsystem'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Assembly_subsystem.Sf_framecode
_item_description.description
;
A descriptive label that uniquely identifies this molecular subsystem from
all other subsystems of the molecular assembly studied.
;
_item.name '_Assembly_subsystem.Sf_framecode'
_item.category_id 'Assembly_subsystem'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Assembly_subsystem.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Assembly_subsystem.Entry_ID'
_item.category_id 'Assembly_subsystem'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Assembly_subsystem.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Assembly_subsystem.Sf_ID' 'Assembly_subsystem' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Assembly_subsystem.ID
_item_description.description
;
An integer value that uniquely defines the subsystem of the molecular assembly
described. An assembly subsystem contains a subset of the components of
the full molecular assembly, but does not consist of fragments of the molecular
assembly components.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Assembly_subsystem.ID' 'Assembly_subsystem' yes
'_Author_annotation.Assembly_subsystem_ID' 'Author_annotation' yes
'_Subsystem_common_name.Assembly_subsystem_ID' 'Subsystem_common_name' yes
'_Subsystem_type.Assembly_subsystem_ID' 'Subsystem_type' yes
'_Subsystem_component.Assembly_subsystem_ID' 'Subsystem_component' yes
'_Subsystem_keyword.Assembly_subsystem_ID' 'Subsystem_keyword' yes
'_Subsystem_biological_function.Assembly_subsystem_ID' 'Subsystem_biological_function' yes
'_Subsystem_db_link.Assembly_subsystem_ID' 'Subsystem_db_link' yes
'_Subsystem_citation.Assembly_subsystem_ID' 'Subsystem_citation' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Author_annotation.Assembly_subsystem_ID' '_Assembly_subsystem.ID'
'_Subsystem_common_name.Assembly_subsystem_ID' '_Assembly_subsystem.ID'
'_Subsystem_type.Assembly_subsystem_ID' '_Assembly_subsystem.ID'
'_Subsystem_component.Assembly_subsystem_ID' '_Assembly_subsystem.ID'
'_Subsystem_keyword.Assembly_subsystem_ID' '_Assembly_subsystem.ID'
'_Subsystem_biological_function.Assembly_subsystem_ID' '_Assembly_subsystem.ID'
'_Subsystem_db_link.Assembly_subsystem_ID' '_Assembly_subsystem.ID'
'_Subsystem_citation.Assembly_subsystem_ID' '_Assembly_subsystem.ID'
stop_
_item_type.code 'int'
save_
save__Assembly_subsystem.Name
_item_description.description
;
Author supplied name for the assembly subsystem.
;
_item.name '_Assembly_subsystem.Name'
_item.category_id 'Assembly_subsystem'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Assembly_subsystem.CAS_name
_item_description.description
;
Chemical Abstract Services name that applies to the assembly subsystem.
;
_item.name '_Assembly_subsystem.CAS_name'
_item.category_id 'Assembly_subsystem'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Assembly_subsystem.CAS_registry_number
_item_description.description
;
Chemical Abstract Services registry number that applies to the assembly
subsystem.
;
_item.name '_Assembly_subsystem.CAS_registry_number'
_item.category_id 'Assembly_subsystem'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Assembly_subsystem.Enzyme_commission_number
_item_description.description
;
Identification number defined by the Enzyme Commission for the protein
molecular system, or biological molecular system described in the saveframe.
;
_item.name '_Assembly_subsystem.Enzyme_commission_number'
_item.category_id 'Assembly_subsystem'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
3.1.3.5.3
;
stop_
save_
save__Assembly_subsystem.Molecular_mass
_item_description.description
;
The approximate mass of the system as defined by the authors and is intended
to approximate the sum of the masses of all of the atoms in the system. No
attempt is made to define the mass at a specific pH value, in terms of the protonation
state of any pH titratable groups, or according to the incorporation
of isotopes.
;
_item.name '_Assembly_subsystem.Molecular_mass'
_item.category_id 'Assembly_subsystem'
_item.mandatory_code no
_item_type.code 'float'
loop_
_item_examples.case
;
24000
;
stop_
save_
save__Assembly_subsystem.Details
_item_description.description
;
Additional information relevant to the data in the current saveframe or
to a specific data item is entered as a value to this tag. The information entered
must supplement information already present. Whenever possible data should
associated with specific data tags and not included in the value to a '_Details' tag.
;
_item.name '_Assembly_subsystem.Details'
_item.category_id 'Assembly_subsystem'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Assembly_subsystem.DB_query_date
_item_description.description
;
Date that the last query has been conducted to locate entries in external
databases that are related to the assembly subsystem.
;
_item.name '_Assembly_subsystem.DB_query_date'
_item.category_id 'Assembly_subsystem'
_item.mandatory_code no
_item_type.code 'yyyy-mm-dd'
save_
save__Assembly_subsystem.DB_last_query_revised_last_date
_item_description.description
;
Date that this table was updated with links to external databases.
;
_item.name '_Assembly_subsystem.DB_last_query_revised_last_date'
_item.category_id 'Assembly_subsystem'
_item.mandatory_code no
_item_type.code 'yyyy-mm-dd'
save_
save_Subsystem_common_name
_category.description
;
Items in the subsystem_common_name category define the name(s) provided by the author or found in the literature for a defined subsystem of a molecular assembly.
;
_category.id 'Subsystem_common_name'
loop_
_category_key.name
'_Subsystem_common_name.Name'
'_Subsystem_common_name.Entry_ID'
'_Subsystem_common_name.Assembly_subsystem_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'assembly_subsystems'
stop_
save_
save__Subsystem_common_name.Name
_item_description.description
;
A name commonly used in the literature to refer to this assembly subsystem.
;
_item.name '_Subsystem_common_name.Name'
_item.category_id 'Subsystem_common_name'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Subsystem_common_name.Sf_ID
_item_description.description
;
Pointer to '_Assembly_subsystem.Sf_ID'
;
_item.name '_Subsystem_common_name.Sf_ID'
_item.category_id 'Subsystem_common_name'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Subsystem_common_name.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Subsystem_common_name.Entry_ID'
_item.category_id 'Subsystem_common_name'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Subsystem_common_name.Assembly_subsystem_ID
_item_description.description
;
Pointer to '_Assembly_subsystem.ID'
;
_item.name '_Subsystem_common_name.Assembly_subsystem_ID'
_item.category_id 'Subsystem_common_name'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Subsystem_type
_category.description
;
Items in the subsystem_type category define the type(s) of the subsystem.
;
_category.id 'Subsystem_type'
loop_
_category_key.name
'_Subsystem_type.Type'
'_Subsystem_type.Entry_ID'
'_Subsystem_type.Assembly_subsystem_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'assembly_subsystems'
stop_
save_
save__Subsystem_type.Type
_item_description.description
;
A code that defines the general type or kind of assembly subsystem.
;
_item.name '_Subsystem_type.Type'
_item.category_id 'Subsystem_type'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Subsystem_type.Sf_ID
_item_description.description
;
Pointer to '_Assembly_subsystem.Sf_ID'
;
_item.name '_Subsystem_type.Sf_ID'
_item.category_id 'Subsystem_type'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Subsystem_type.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Subsystem_type.Entry_ID'
_item.category_id 'Subsystem_type'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Subsystem_type.Assembly_subsystem_ID
_item_description.description
;
Pointer to '_Assembly_subsystem.ID'
;
_item.name '_Subsystem_type.Assembly_subsystem_ID'
_item.category_id 'Subsystem_type'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Subsystem_component
_category.description
;
Items in the subsystem_component define the elements of the full molecular assembly that are members of the subsystem.
;
_category.id 'Subsystem_component'
loop_
_category_key.name
'_Subsystem_component.Entity_assembly_ID'
'_Subsystem_component.Entry_ID'
'_Subsystem_component.Assembly_subsystem_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'assembly_subsystems'
stop_
save_
save__Subsystem_component.Entity_assembly_ID
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Subsystem_component.Entity_assembly_ID'
_item.category_id 'Subsystem_component'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Subsystem_component.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Subsystem_component.Entity_ID'
_item.category_id 'Subsystem_component'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Subsystem_component.Entity_label
_item_description.description
;
Pointer to a saveframe of the category entity.
;
_item.name '_Subsystem_component.Entity_label'
_item.category_id 'Subsystem_component'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Subsystem_component.Sf_ID
_item_description.description
;
Pointer to '_Assembly_subsystem.Sf_ID'
;
_item.name '_Subsystem_component.Sf_ID'
_item.category_id 'Subsystem_component'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Subsystem_component.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Subsystem_component.Entry_ID'
_item.category_id 'Subsystem_component'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Subsystem_component.Assembly_subsystem_ID
_item_description.description
;
Pointer to '_Assembly_subsystem.ID'
;
_item.name '_Subsystem_component.Assembly_subsystem_ID'
_item.category_id 'Subsystem_component'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Subsystem_keyword
_category.description
;
Items in the subsystem_keyword category define keywords that describe a subsystem of the molecular assembly.
;
_category.id 'Subsystem_keyword'
loop_
_category_key.name
'_Subsystem_keyword.Keyword'
'_Subsystem_keyword.Entry_ID'
'_Subsystem_keyword.Assembly_subsystem_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'assembly_subsystems'
stop_
save_
save__Subsystem_keyword.Keyword
_item_description.description
;
A keyword that describes the assembly subsystem.
;
_item.name '_Subsystem_keyword.Keyword'
_item.category_id 'Subsystem_keyword'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Subsystem_keyword.Sf_ID
_item_description.description
;
Pointer to '_Assembly_subsystem.Sf_ID'
;
_item.name '_Subsystem_keyword.Sf_ID'
_item.category_id 'Subsystem_keyword'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Subsystem_keyword.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Subsystem_keyword.Entry_ID'
_item.category_id 'Subsystem_keyword'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Subsystem_keyword.Assembly_subsystem_ID
_item_description.description
;
Pointer to '_Assembly_subsystem.ID'
;
_item.name '_Subsystem_keyword.Assembly_subsystem_ID'
_item.category_id 'Subsystem_keyword'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Subsystem_biological_function
_category.description
;
Items in the subsystem_biological_function category define the biological functions that the subsystem of the molecular assembly carry out.
;
_category.id 'Subsystem_biological_function'
loop_
_category_key.name
'_Subsystem_biological_function.Biological_function'
'_Subsystem_biological_function.Entry_ID'
'_Subsystem_biological_function.Assembly_subsystem_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'assembly_subsystems'
stop_
save_
save__Subsystem_biological_function.Biological_function
_item_description.description
;
A word or very brief phrase that defines a biological function that the
assembly subsystem carries out.
;
_item.name '_Subsystem_biological_function.Biological_function'
_item.category_id 'Subsystem_biological_function'
_item.mandatory_code yes
_item_type.code 'text'
save_
save__Subsystem_biological_function.Sf_ID
_item_description.description
;
Pointer to '_Assembly_subsystem.Sf_ID'
;
_item.name '_Subsystem_biological_function.Sf_ID'
_item.category_id 'Subsystem_biological_function'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Subsystem_biological_function.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Subsystem_biological_function.Entry_ID'
_item.category_id 'Subsystem_biological_function'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Subsystem_biological_function.Assembly_subsystem_ID
_item_description.description
;
Pointer to '_Assembly_subsystem.ID'
;
_item.name '_Subsystem_biological_function.Assembly_subsystem_ID'
_item.category_id 'Subsystem_biological_function'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Subsystem_db_link
_category.description
;
Items in the subsystem_db_link category define databases and the entries in the databases that are related to the subsystem of the molecular assembly.
;
_category.id 'Subsystem_db_link'
loop_
_category_key.name
'_Subsystem_db_link.Database_code'
'_Subsystem_db_link.Accession_code'
'_Subsystem_db_link.Entry_ID'
'_Subsystem_db_link.Assembly_subsystem_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'assembly_subsystems'
stop_
save_
save__Subsystem_db_link.Author_supplied
_item_description.description
;
Boolean code that defines if the link to a database was provided by the
author (yes) or from another source (no).
;
_item.name '_Subsystem_db_link.Author_supplied'
_item.category_id 'Subsystem_db_link'
_item.mandatory_code no
_item_type.code 'yes_no'
save_
save__Subsystem_db_link.Database_code
_item_description.description
;
Abbreviation for the database
;
_item.name '_Subsystem_db_link.Database_code'
_item.category_id 'Subsystem_db_link'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Subsystem_db_link.Accession_code
_item_description.description
;
Accession code for the entry in the database.
;
_item.name '_Subsystem_db_link.Accession_code'
_item.category_id 'Subsystem_db_link'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Subsystem_db_link.Entry_mol_code
_item_description.description
;
Code assigned by the database to the molecule in the database entry.
;
_item.name '_Subsystem_db_link.Entry_mol_code'
_item.category_id 'Subsystem_db_link'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Subsystem_db_link.Entry_mol_name
_item_description.description
;
Name of the molecular assembly in the database entry.
;
_item.name '_Subsystem_db_link.Entry_mol_name'
_item.category_id 'Subsystem_db_link'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Subsystem_db_link.Entry_experimental_method
_item_description.description
;
Experimental method used to generate the data in the database entry.
;
_item.name '_Subsystem_db_link.Entry_experimental_method'
_item.category_id 'Subsystem_db_link'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Subsystem_db_link.Entry_relation_type
_item_description.description
;
Relationship between the database entry and this BMRB entry.
;
_item.name '_Subsystem_db_link.Entry_relation_type'
_item.category_id 'Subsystem_db_link'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Subsystem_db_link.Entry_details
_item_description.description
;
Any text information relevant to the database entry.
;
_item.name '_Subsystem_db_link.Entry_details'
_item.category_id 'Subsystem_db_link'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Subsystem_db_link.Sf_ID
_item_description.description
;
Pointer to '_Assembly_subsystem.Sf_ID'
;
_item.name '_Subsystem_db_link.Sf_ID'
_item.category_id 'Subsystem_db_link'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Subsystem_db_link.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Subsystem_db_link.Entry_ID'
_item.category_id 'Subsystem_db_link'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Subsystem_db_link.Assembly_subsystem_ID
_item_description.description
;
Pointer to '_Assembly_subsystem.ID'
;
_item.name '_Subsystem_db_link.Assembly_subsystem_ID'
_item.category_id 'Subsystem_db_link'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Subsystem_citation
_category.description
;
Items in the subsystem_citation category define the pointers to citations provided in the entry that describe the subsystem of the molecular assembly or other relevant information.
;
_category.id 'Subsystem_citation'
loop_
_category_key.name
'_Subsystem_citation.Citation_ID'
'_Subsystem_citation.Entry_ID'
'_Subsystem_citation.Assembly_subsystem_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'assembly_subsystems'
stop_
save_
save__Subsystem_citation.Citation_ID
_item_description.description
;
Pointer to '_Citation.ID'
;
_item.name '_Subsystem_citation.Citation_ID'
_item.category_id 'Subsystem_citation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Subsystem_citation.Citation_label
_item_description.description
;
Pointer to a saveframe of the category citation.
;
_item.name '_Subsystem_citation.Citation_label'
_item.category_id 'Subsystem_citation'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Subsystem_citation.Sf_ID
_item_description.description
;
Pointer to '_Assembly_subsystem.Sf_ID'
;
_item.name '_Subsystem_citation.Sf_ID'
_item.category_id 'Subsystem_citation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Subsystem_citation.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Subsystem_citation.Entry_ID'
_item.category_id 'Subsystem_citation'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Subsystem_citation.Assembly_subsystem_ID
_item_description.description
;
Pointer to '_Assembly_subsystem.ID'
;
_item.name '_Subsystem_citation.Assembly_subsystem_ID'
_item.category_id 'Subsystem_citation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Entity
_category.description
;
Items in the entity category describe the characteristics of a molecular entity (protein, nucleic acid, polycarbohydrate, cofactor, ligand, inhibitor, etc.)
;
_category.id 'Entity'
_category.mandatory_code yes
loop_
_category_key.name
'_Entity.Entry_ID'
'_Entity.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'entity'
stop_
save_
save__Entity.Sf_category
_item_description.description
;
Category assigned to the information in the saveframe.
;
_item.name '_Entity.Sf_category'
_item.category_id 'Entity'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Entity.Sf_framecode
_item_description.description
;
A descriptive label that uniquely identifies this entity from all other
chemically unique entities in the molecular assembly studied.
;
_item.name '_Entity.Sf_framecode'
_item.category_id 'Entity'
_item.mandatory_code yes
_item_type.code 'framecode'
loop_
_item_examples.case
;
HIV protease polypeptide
;
stop_
save_
save__Entity.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Entity.Entry_ID'
_item.category_id 'Entity'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Entity.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Entity.Sf_ID' 'Entity' yes
'_Entity_atom_list.Sf_ID' 'Entity_atom_list' yes
'_Entity_chem_comp_deleted_atom.Sf_ID' 'Entity_chem_comp_deleted_atom' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Entity_atom_list.Sf_ID' '_Entity.Sf_ID'
'_Entity_chem_comp_deleted_atom.Sf_ID' '_Entity.Sf_ID'
stop_
_item_type.code 'int'
save_
save__Entity.ID
_item_description.description
;
An integer value that is the unique identifier for the entity within the entry.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Entity.ID' 'Entity' yes
'_Entity_assembly.Entity_ID' 'Entity_assembly' yes
'_Bond.Entity_ID_1' 'Bond' yes
'_Bond.Entity_ID_2' 'Bond' yes
'_Entity_deleted_atom.Entity_ID' 'Entity_deleted_atom' yes
'_Struct_asym.Entity_ID' 'Struct_asym' yes
'_Chem_comp_assembly.Entity_ID' 'Chem_comp_assembly' yes
'_PDBX_poly_seq_scheme.Entity_ID' 'PDBX_poly_seq_scheme' yes
'_PDBX_nonpoly_scheme.Entity_ID' 'PDBX_nonpoly_scheme' yes
'_Atom.Entity_ID' 'Atom' yes
'_Angle.Entity_ID_1' 'Angle' yes
'_Angle.Entity_ID_2' 'Angle' yes
'_Angle.Entity_ID_3' 'Angle' yes
'_Torsion_angle.Entity_ID_1' 'Torsion_angle' yes
'_Torsion_angle.Entity_ID_2' 'Torsion_angle' yes
'_Torsion_angle.Entity_ID_3' 'Torsion_angle' yes
'_Torsion_angle.Entity_ID_4' 'Torsion_angle' yes
'_Assembly_segment.Entity_ID' 'Assembly_segment' yes
'_Author_annotation.Entity_ID' 'Author_annotation' yes
'_Subsystem_component.Entity_ID' 'Subsystem_component' yes
'_Entity.Parent_entity_ID' 'Entity' yes
'_Entity_db_link.Entity_ID' 'Entity_db_link' yes
'_Entity_biological_function.Entity_ID' 'Entity_biological_function' yes
'_Entity_common_name.Entity_ID' 'Entity_common_name' yes
'_Entity_systematic_name.Entity_ID' 'Entity_systematic_name' yes
'_Entity_keyword.Entity_ID' 'Entity_keyword' yes
'_Entity_comp_index.Entity_ID' 'Entity_comp_index' yes
'_Entity_poly_seq.Entity_ID' 'Entity_poly_seq' yes
'_Entity_chimera_segment.Entity_ID' 'Entity_chimera_segment' yes
'_Entity_comp_index_alt.Entity_ID' 'Entity_comp_index_alt' yes
'_Entity_atom_list.Entity_ID' 'Entity_atom_list' yes
'_Entity_chem_comp_deleted_atom.Entity_ID' 'Entity_chem_comp_deleted_atom' yes
'_Entity_bond.Entity_ID' 'Entity_bond' yes
'_Entity_citation.Entity_ID' 'Entity_citation' yes
'_Entity_natural_src.Entity_ID' 'Entity_natural_src' yes
'_Natural_source_db.Entity_ID' 'Natural_source_db' yes
'_Entity_experimental_src.Entity_ID' 'Entity_experimental_src' yes
'_Sample_component.Entity_ID' 'Sample_component' yes
'_Sample_component_atom_isotope.Entity_ID' 'Sample_component_atom_isotope' yes
'_Entity_purity.Entity_ID' 'Entity_purity' yes
'_Atom_chem_shift.Entity_ID' 'Atom_chem_shift' yes
'_Theoretical_chem_shift.Entity_ID' 'Theoretical_chem_shift' yes
'_Coupling_constant.Entity_ID_1' 'Coupling_constant' yes
'_Coupling_constant.Entity_ID_2' 'Coupling_constant' yes
'_Theoretical_coupling_constant.Entity_ID_1' 'Theoretical_coupling_constant' yes
'_Theoretical_coupling_constant.Entity_ID_2' 'Theoretical_coupling_constant' yes
'_Assigned_peak_chem_shift.Entity_ID' 'Assigned_peak_chem_shift' yes
'_Peak_row_format.Entity_ID_1' 'Peak_row_format' yes
'_Peak_row_format.Entity_ID_2' 'Peak_row_format' yes
'_Peak_row_format.Entity_ID_3' 'Peak_row_format' yes
'_Peak_row_format.Entity_ID_4' 'Peak_row_format' yes
'_Peak_row_format.Entity_ID_5' 'Peak_row_format' yes
'_Assigned_spectral_transition.Entity_ID' 'Assigned_spectral_transition' yes
'_Resonance_assignment.Entity_ID' 'Resonance_assignment' yes
'_Spin_system.Entity_ID' 'Spin_system' yes
'_Isotope_effect.Entity_ID' 'Isotope_effect' yes
'_Isotope_label_pattern.Entity_ID' 'Isotope_label_pattern' yes
'_Chem_shift_perturbation.Entity_ID' 'Chem_shift_perturbation' yes
'_CS_anisotropy.Entity_ID' 'CS_anisotropy' yes
'_RDC.Entity_ID_1' 'RDC' yes
'_RDC.Entity_ID_2' 'RDC' yes
'_Dipolar_coupling.Entity_ID_1' 'Dipolar_coupling' yes
'_Dipolar_coupling.Entity_ID_2' 'Dipolar_coupling' yes
'_Spectral_density.Entity_ID' 'Spectral_density' yes
'_Other_data.Entity_ID' 'Other_data' yes
'_Chemical_rate.Entity_ID' 'Chemical_rate' yes
'_H_exch_rate.Entity_ID' 'H_exch_rate' yes
'_H_exch_protection_factor.Entity_ID' 'H_exch_protection_factor' yes
'_Homonucl_NOE.Entity_ID_1' 'Homonucl_NOE' yes
'_Homonucl_NOE.Entity_ID_2' 'Homonucl_NOE' yes
'_Heteronucl_NOE.Entity_ID_1' 'Heteronucl_NOE' yes
'_Heteronucl_NOE.Entity_ID_2' 'Heteronucl_NOE' yes
'_Theoretical_heteronucl_NOE.Entity_ID_1' 'Theoretical_heteronucl_NOE' yes
'_Theoretical_heteronucl_NOE.Entity_ID_2' 'Theoretical_heteronucl_NOE' yes
'_T1.Entity_ID' 'T1' yes
'_Theoretical_T1.Entity_ID' 'Theoretical_T1' yes
'_T1rho.Entity_ID' 'T1rho' yes
'_T2.Entity_ID' 'T2' yes
'_Theoretical_T2.Entity_ID' 'Theoretical_T2' yes
'_Auto_relaxation.Entity_ID' 'Auto_relaxation' yes
'_Theoretical_auto_relaxation.Entity_ID' 'Theoretical_auto_relaxation' yes
'_Dipole_dipole_relax.Entity_ID_1' 'Dipole_dipole_relax' yes
'_Dipole_dipole_relax.Entity_ID_2' 'Dipole_dipole_relax' yes
'_Cross_correlation_DD.Dipole_1_entity_ID_1' 'Cross_correlation_DD' yes
'_Cross_correlation_DD.Dipole_1_entity_ID_2' 'Cross_correlation_DD' yes
'_Cross_correlation_DD.Dipole_2_entity_ID_1' 'Cross_correlation_DD' yes
'_Cross_correlation_DD.Dipole_2_entity_ID_2' 'Cross_correlation_DD' yes
'_Theoretical_cross_correlation_DD.Dipole_1_entity_ID_1' 'Theoretical_cross_correlation_DD' yes
'_Theoretical_cross_correlation_DD.Dipole_1_entity_ID_2' 'Theoretical_cross_correlation_DD' yes
'_Theoretical_cross_correlation_DD.Dipole_2_entity_ID_1' 'Theoretical_cross_correlation_DD' yes
'_Theoretical_cross_correlation_DD.Dipole_2_entity_ID_2' 'Theoretical_cross_correlation_DD' yes
'_Cross_correlation_D_CSA.Dipole_entity_ID_1' 'Cross_correlation_D_CSA' yes
'_Cross_correlation_D_CSA.Dipole_entity_ID_2' 'Cross_correlation_D_CSA' yes
'_Cross_correlation_D_CSA.CSA_entity_ID_1' 'Cross_correlation_D_CSA' yes
'_Cross_correlation_D_CSA.CSA_entity_ID_2' 'Cross_correlation_D_CSA' yes
'_Order_param.Entity_ID' 'Order_param' yes
'_PH_titr_result.Atm_obs_entity_ID' 'PH_titr_result' yes
'_PH_titr_result.Atm_titr_entity_ID' 'PH_titr_result' yes
'_D_H_fractionation_factor.Entity_ID' 'D_H_fractionation_factor' yes
'_Binding_result.Atm_obs_entity_ID' 'Binding_result' yes
'_Binding_partners.Entity_ID' 'Binding_partners' yes
'_Deduced_secd_struct_exptl.Entity_ID' 'Deduced_secd_struct_exptl' yes
'_Deduced_secd_struct_feature.Entity_ID' 'Deduced_secd_struct_feature' yes
'_Deduced_H_bond.Heavy_atom_entity_ID_1' 'Deduced_H_bond' yes
'_Deduced_H_bond.Heavy_atom_entity_ID_2' 'Deduced_H_bond' yes
'_Deduced_H_bond.H_atom_entity_ID' 'Deduced_H_bond' yes
'_Local_structure_quality.Entity_ID' 'Local_structure_quality' yes
'_Atom_site.Label_entity_ID' 'Atom_site' yes
'_Terminal_residue.Entity_ID' 'Terminal_residue' yes
'_Rep_conf.Entity_ID' 'Rep_conf' yes
'_Angular_order_param.Entity_ID' 'Angular_order_param' yes
'_Tertiary_struct.Entity_ID' 'Tertiary_struct' yes
'_Struct_anno_char.Entity_ID' 'Struct_anno_char' yes
'_Secondary_struct.Entity_ID' 'Secondary_struct' yes
'_Bond_annotation.Entity_ID_1' 'Bond_annotation' yes
'_Bond_annotation.Entity_ID_2' 'Bond_annotation' yes
'_Structure_interaction.Entity_ID_1' 'Structure_interaction' yes
'_Structure_interaction.Entity_ID_2' 'Structure_interaction' yes
'_Other_struct_feature.Entity_ID' 'Other_struct_feature' yes
'_Tensor.Entity_ID' 'Tensor' yes
'_Interatomic_dist.Entity_ID_1' 'Interatomic_dist' yes
'_Interatomic_dist.Entity_ID_2' 'Interatomic_dist' yes
'_Gen_dist_constraint.Entity_ID_1' 'Gen_dist_constraint' yes
'_Gen_dist_constraint.Entity_ID_2' 'Gen_dist_constraint' yes
'_Dist_constraint.Entity_ID' 'Dist_constraint' yes
'_Floating_chirality.Entity_ID_1' 'Floating_chirality' yes
'_Floating_chirality.Entity_ID_2' 'Floating_chirality' yes
'_Torsion_angle_constraint.Entity_ID_1' 'Torsion_angle_constraint' yes
'_Torsion_angle_constraint.Entity_ID_2' 'Torsion_angle_constraint' yes
'_Torsion_angle_constraint.Entity_ID_3' 'Torsion_angle_constraint' yes
'_Torsion_angle_constraint.Entity_ID_4' 'Torsion_angle_constraint' yes
'_RDC_constraint.Entity_ID_1' 'RDC_constraint' yes
'_RDC_constraint.Entity_ID_2' 'RDC_constraint' yes
'_J_three_bond_constraint.Entity_ID_1' 'J_three_bond_constraint' yes
'_J_three_bond_constraint.Entity_ID_2' 'J_three_bond_constraint' yes
'_J_three_bond_constraint.Entity_ID_3' 'J_three_bond_constraint' yes
'_J_three_bond_constraint.Entity_ID_4' 'J_three_bond_constraint' yes
'_CA_CB_constraint.Entity_ID_1' 'CA_CB_constraint' yes
'_CA_CB_constraint.Entity_ID_2' 'CA_CB_constraint' yes
'_CA_CB_constraint.Entity_ID_3' 'CA_CB_constraint' yes
'_CA_CB_constraint.Entity_ID_4' 'CA_CB_constraint' yes
'_CA_CB_constraint.Entity_ID_5' 'CA_CB_constraint' yes
'_H_chem_shift_constraint.Entity_ID' 'H_chem_shift_constraint' yes
'_Other_constraint_list.Entity_ID' 'Other_constraint_list' yes
'_MZ_precursor_ion_annotation.Entity_ID' 'MZ_precursor_ion_annotation' yes
'_MZ_product_ion_annotation.Entity_ID' 'MZ_product_ion_annotation' yes
'_MS_chrom_ion_annotation.Entity_ID' 'MS_chrom_ion_annotation' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Entity_assembly.Entity_ID' '_Entity.ID'
'_Bond.Entity_ID_1' '_Entity.ID'
'_Bond.Entity_ID_2' '_Entity.ID'
'_Entity_deleted_atom.Entity_ID' '_Entity.ID'
'_Struct_asym.Entity_ID' '_Entity.ID'
'_Chem_comp_assembly.Entity_ID' '_Entity.ID'
'_PDBX_poly_seq_scheme.Entity_ID' '_Entity.ID'
'_PDBX_nonpoly_scheme.Entity_ID' '_Entity.ID'
'_Atom.Entity_ID' '_Entity.ID'
'_Angle.Entity_ID_1' '_Entity.ID'
'_Angle.Entity_ID_2' '_Entity.ID'
'_Angle.Entity_ID_3' '_Entity.ID'
'_Torsion_angle.Entity_ID_1' '_Entity.ID'
'_Torsion_angle.Entity_ID_2' '_Entity.ID'
'_Torsion_angle.Entity_ID_3' '_Entity.ID'
'_Torsion_angle.Entity_ID_4' '_Entity.ID'
'_Assembly_segment.Entity_ID' '_Entity.ID'
'_Author_annotation.Entity_ID' '_Entity.ID'
'_Subsystem_component.Entity_ID' '_Entity.ID'
'_Entity.Parent_entity_ID' '_Entity.ID'
'_Entity_db_link.Entity_ID' '_Entity.ID'
'_Entity_biological_function.Entity_ID' '_Entity.ID'
'_Entity_common_name.Entity_ID' '_Entity.ID'
'_Entity_systematic_name.Entity_ID' '_Entity.ID'
'_Entity_keyword.Entity_ID' '_Entity.ID'
'_Entity_comp_index.Entity_ID' '_Entity.ID'
'_Entity_poly_seq.Entity_ID' '_Entity.ID'
'_Entity_chimera_segment.Entity_ID' '_Entity.ID'
'_Entity_comp_index_alt.Entity_ID' '_Entity.ID'
'_Entity_atom_list.Entity_ID' '_Entity.ID'
'_Entity_chem_comp_deleted_atom.Entity_ID' '_Entity.ID'
'_Entity_bond.Entity_ID' '_Entity.ID'
'_Entity_citation.Entity_ID' '_Entity.ID'
'_Entity_natural_src.Entity_ID' '_Entity.ID'
'_Natural_source_db.Entity_ID' '_Entity.ID'
'_Entity_experimental_src.Entity_ID' '_Entity.ID'
'_Sample_component.Entity_ID' '_Entity.ID'
'_Sample_component_atom_isotope.Entity_ID' '_Entity.ID'
'_Entity_purity.Entity_ID' '_Entity.ID'
'_Atom_chem_shift.Entity_ID' '_Entity.ID'
'_Theoretical_chem_shift.Entity_ID' '_Entity.ID'
'_Coupling_constant.Entity_ID_1' '_Entity.ID'
'_Coupling_constant.Entity_ID_2' '_Entity.ID'
'_Theoretical_coupling_constant.Entity_ID_1' '_Entity.ID'
'_Theoretical_coupling_constant.Entity_ID_2' '_Entity.ID'
'_Assigned_peak_chem_shift.Entity_ID' '_Entity.ID'
'_Peak_row_format.Entity_ID_1' '_Entity.ID'
'_Peak_row_format.Entity_ID_2' '_Entity.ID'
'_Peak_row_format.Entity_ID_3' '_Entity.ID'
'_Peak_row_format.Entity_ID_4' '_Entity.ID'
'_Peak_row_format.Entity_ID_5' '_Entity.ID'
'_Assigned_spectral_transition.Entity_ID' '_Entity.ID'
'_Resonance_assignment.Entity_ID' '_Entity.ID'
'_Spin_system.Entity_ID' '_Entity.ID'
'_Isotope_effect.Entity_ID' '_Entity.ID'
'_Isotope_label_pattern.Entity_ID' '_Entity.ID'
'_Chem_shift_perturbation.Entity_ID' '_Entity.ID'
'_CS_anisotropy.Entity_ID' '_Entity.ID'
'_RDC.Entity_ID_1' '_Entity.ID'
'_RDC.Entity_ID_2' '_Entity.ID'
'_Dipolar_coupling.Entity_ID_1' '_Entity.ID'
'_Dipolar_coupling.Entity_ID_2' '_Entity.ID'
'_Spectral_density.Entity_ID' '_Entity.ID'
'_Other_data.Entity_ID' '_Entity.ID'
'_Chemical_rate.Entity_ID' '_Entity.ID'
'_H_exch_rate.Entity_ID' '_Entity.ID'
'_H_exch_protection_factor.Entity_ID' '_Entity.ID'
'_Homonucl_NOE.Entity_ID_1' '_Entity.ID'
'_Homonucl_NOE.Entity_ID_2' '_Entity.ID'
'_Heteronucl_NOE.Entity_ID_1' '_Entity.ID'
'_Heteronucl_NOE.Entity_ID_2' '_Entity.ID'
'_Theoretical_heteronucl_NOE.Entity_ID_1' '_Entity.ID'
'_Theoretical_heteronucl_NOE.Entity_ID_2' '_Entity.ID'
'_T1.Entity_ID' '_Entity.ID'
'_Theoretical_T1.Entity_ID' '_Entity.ID'
'_T1rho.Entity_ID' '_Entity.ID'
'_T2.Entity_ID' '_Entity.ID'
'_Theoretical_T2.Entity_ID' '_Entity.ID'
'_Auto_relaxation.Entity_ID' '_Entity.ID'
'_Theoretical_auto_relaxation.Entity_ID' '_Entity.ID'
'_Dipole_dipole_relax.Entity_ID_1' '_Entity.ID'
'_Dipole_dipole_relax.Entity_ID_2' '_Entity.ID'
'_Cross_correlation_DD.Dipole_1_entity_ID_1' '_Entity.ID'
'_Cross_correlation_DD.Dipole_1_entity_ID_2' '_Entity.ID'
'_Cross_correlation_DD.Dipole_2_entity_ID_1' '_Entity.ID'
'_Cross_correlation_DD.Dipole_2_entity_ID_2' '_Entity.ID'
'_Theoretical_cross_correlation_DD.Dipole_1_entity_ID_1' '_Entity.ID'
'_Theoretical_cross_correlation_DD.Dipole_1_entity_ID_2' '_Entity.ID'
'_Theoretical_cross_correlation_DD.Dipole_2_entity_ID_1' '_Entity.ID'
'_Theoretical_cross_correlation_DD.Dipole_2_entity_ID_2' '_Entity.ID'
'_Cross_correlation_D_CSA.Dipole_entity_ID_1' '_Entity.ID'
'_Cross_correlation_D_CSA.Dipole_entity_ID_2' '_Entity.ID'
'_Cross_correlation_D_CSA.CSA_entity_ID_1' '_Entity.ID'
'_Cross_correlation_D_CSA.CSA_entity_ID_2' '_Entity.ID'
'_Order_param.Entity_ID' '_Entity.ID'
'_PH_titr_result.Atm_obs_entity_ID' '_Entity.ID'
'_PH_titr_result.Atm_titr_entity_ID' '_Entity.ID'
'_D_H_fractionation_factor.Entity_ID' '_Entity.ID'
'_Binding_result.Atm_obs_entity_ID' '_Entity.ID'
'_Binding_partners.Entity_ID' '_Entity.ID'
'_Deduced_secd_struct_exptl.Entity_ID' '_Entity.ID'
'_Deduced_secd_struct_feature.Entity_ID' '_Entity.ID'
'_Deduced_H_bond.Heavy_atom_entity_ID_1' '_Entity.ID'
'_Deduced_H_bond.Heavy_atom_entity_ID_2' '_Entity.ID'
'_Deduced_H_bond.H_atom_entity_ID' '_Entity.ID'
'_Local_structure_quality.Entity_ID' '_Entity.ID'
'_Atom_site.Label_entity_ID' '_Entity.ID'
'_Terminal_residue.Entity_ID' '_Entity.ID'
'_Rep_conf.Entity_ID' '_Entity.ID'
'_Angular_order_param.Entity_ID' '_Entity.ID'
'_Tertiary_struct.Entity_ID' '_Entity.ID'
'_Struct_anno_char.Entity_ID' '_Entity.ID'
'_Secondary_struct.Entity_ID' '_Entity.ID'
'_Bond_annotation.Entity_ID_1' '_Entity.ID'
'_Bond_annotation.Entity_ID_2' '_Entity.ID'
'_Structure_interaction.Entity_ID_1' '_Entity.ID'
'_Structure_interaction.Entity_ID_2' '_Entity.ID'
'_Other_struct_feature.Entity_ID' '_Entity.ID'
'_Tensor.Entity_ID' '_Entity.ID'
'_Interatomic_dist.Entity_ID_1' '_Entity.ID'
'_Interatomic_dist.Entity_ID_2' '_Entity.ID'
'_Gen_dist_constraint.Entity_ID_1' '_Entity.ID'
'_Gen_dist_constraint.Entity_ID_2' '_Entity.ID'
'_Dist_constraint.Entity_ID' '_Entity.ID'
'_Floating_chirality.Entity_ID_1' '_Entity.ID'
'_Floating_chirality.Entity_ID_2' '_Entity.ID'
'_Torsion_angle_constraint.Entity_ID_1' '_Entity.ID'
'_Torsion_angle_constraint.Entity_ID_2' '_Entity.ID'
'_Torsion_angle_constraint.Entity_ID_3' '_Entity.ID'
'_Torsion_angle_constraint.Entity_ID_4' '_Entity.ID'
'_RDC_constraint.Entity_ID_1' '_Entity.ID'
'_RDC_constraint.Entity_ID_2' '_Entity.ID'
'_J_three_bond_constraint.Entity_ID_1' '_Entity.ID'
'_J_three_bond_constraint.Entity_ID_2' '_Entity.ID'
'_J_three_bond_constraint.Entity_ID_3' '_Entity.ID'
'_J_three_bond_constraint.Entity_ID_4' '_Entity.ID'
'_CA_CB_constraint.Entity_ID_1' '_Entity.ID'
'_CA_CB_constraint.Entity_ID_2' '_Entity.ID'
'_CA_CB_constraint.Entity_ID_3' '_Entity.ID'
'_CA_CB_constraint.Entity_ID_4' '_Entity.ID'
'_CA_CB_constraint.Entity_ID_5' '_Entity.ID'
'_H_chem_shift_constraint.Entity_ID' '_Entity.ID'
'_Other_constraint_list.Entity_ID' '_Entity.ID'
'_MZ_precursor_ion_annotation.Entity_ID' '_Entity.ID'
'_MZ_product_ion_annotation.Entity_ID' '_Entity.ID'
'_MS_chrom_ion_annotation.Entity_ID' '_Entity.ID'
stop_
_item_type.code 'int'
save_
save__Entity.BMRB_code
_item_description.description
;
A code for the entity that uniquely identifies the entity within a library
of entities maintained at BMRB.
;
_item.name '_Entity.BMRB_code'
_item.category_id 'Entity'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Entity.Name
_item_description.description
;
A brief name commonly used for the entity.
;
_item.name '_Entity.Name'
_item.category_id 'Entity'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Entity.Type
_item_description.description
;
Entities are of two types: polymer or non-polymer.
;
_item.name '_Entity.Type'
_item.category_id 'Entity'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag yes
_item_type.code 'line'
_item_default.value 'polymer'
loop_
_item_enumeration.value
_item_enumeration.detail
polymer 'A biological polymer (protein, peptide, nucleic acid, etc.)'
non-polymer 'Ligand, metal ion, or other non-polymeric molecule'
water ?
aggregate ?
solvent ?
stop_
loop_
_item_examples.case
;
polymer
;
stop_
save_
save__Entity.Polymer_common_type
_item_description.description
;
A code that indicates the common type of polymer to which the entity belongs.
;
_item.name '_Entity.Polymer_common_type'
_item.category_id 'Entity'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag yes
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
protein ?
DNA ?
RNA ?
'DNA/RNA hybrid' ?
polysaccharide ?
stop_
loop_
_item_examples.case
;
protein
;
stop_
save_
save__Entity.Polymer_type
_item_description.description
;
Entity polymer types include protein, DNA, RNA, DNA/RNA hybrids, and carbohydrates.
;
_item.name '_Entity.Polymer_type'
_item.category_id 'Entity'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag yes
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
cyclic-pseudo-peptide ?
polypeptide(L) ?
polydeoxyribonucleotide DNA
polyribonucleotide RNA
'polydeoxyribonucleotide/polyribonucleotide hybrid' ?
polypeptide(D) ?
polysaccharide(D) ?
polysaccharide(L) ?
other ?
stop_
loop_
_item_examples.case
;
polypeptide(L)
;
stop_
save_
save__Entity.Polymer_type_details
_item_description.description
;
Additional information about the polymer type.
;
_item.name '_Entity.Polymer_type_details'
_item.category_id 'Entity'
_item.mandatory_code no
_item_type.code 'text'
loop_
_item_examples.case
;
The polypeptide contains two D-amino acids at positions 6 and 10
;
stop_
save_
save__Entity.Polymer_strand_ID
_item_description.description
;
The PDB strand/chain id(s) corresponding to this polymer entity.
;
_item.name '_Entity.Polymer_strand_ID'
_item.category_id 'Entity'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
A
;
stop_
save_
save__Entity.Polymer_seq_one_letter_code_can
_item_description.description
;
The sequence of a polymer entity expressed using only the standard one-letter
code for chemical components.
;
_item.name '_Entity.Polymer_seq_one_letter_code_can'
_item.category_id 'Entity'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Entity.Polymer_seq_one_letter_code
_item_description.description
;
The sequence of a polymer entity expressed using the one-letter code for
standard residues and an X for non-standard residues.
;
_item.name '_Entity.Polymer_seq_one_letter_code'
_item.category_id 'Entity'
_item.mandatory_code no
_item_type.code 'text'
loop_
_item_examples.case
;
HHHHHHAFGCRESWQAKCLPHNMVIXSDF
;
stop_
save_
save__Entity.Target_identifier
_item_description.description
;
The TargetDB ID for the protein in the molecular system studied.
;
_item.name '_Entity.Target_identifier'
_item.category_id 'Entity'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
356560
;
stop_
save_
save__Entity.Polymer_author_defined_seq
_item_description.description
;
The author may provide a numbering scheme for a biopolymer that is different
from that defined by the public databases. This scheme may contain non-sequential
numbering and the use of alphabetic characters.
;
_item.name '_Entity.Polymer_author_defined_seq'
_item.category_id 'Entity'
_item.mandatory_code no
_item_type.code 'text'
loop_
_item_examples.case
;
3,K
3a,S
5,A
;
stop_
save_
save__Entity.Polymer_author_seq_details
_item_description.description
;
A text description of the sequence for this entity.
;
_item.name '_Entity.Polymer_author_seq_details'
_item.category_id 'Entity'
_item.mandatory_code no
_item_type.code 'text'
loop_
_item_examples.case
;
Residues 1-8 represent a non-native affinity tag. This is the cytoplasmic globular domain of a membrane protein
;
stop_
save_
save__Entity.Ambiguous_conformational_states
_item_description.description
;
A boolean flag to indicate the presence of multiple conformational states
for the entity that have not been clearly defined.
;
_item.name '_Entity.Ambiguous_conformational_states'
_item.category_id 'Entity'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
loop_
_item_examples.case
;
no
;
stop_
save_
save__Entity.Ambiguous_chem_comp_sites
_item_description.description
;
A boolean flag that indicates the presence or absence of multiple conformational
states for specific chemical components of the entity.
;
_item.name '_Entity.Ambiguous_chem_comp_sites'
_item.category_id 'Entity'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
loop_
_item_examples.case
;
no
;
stop_
save_
save__Entity.Nstd_monomer
_item_description.description
;
A boolean flag that indicates the presence (N) or absence (Y) of non-standard
chemical components in the entity.
;
_item.name '_Entity.Nstd_monomer'
_item.category_id 'Entity'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
loop_
_item_examples.case
;
yes
;
stop_
save_
save__Entity.Nstd_chirality
_item_description.description
;
A boolean flag that indicates the presence or absence of non-standard chiral
atoms in the entity.
;
_item.name '_Entity.Nstd_chirality'
_item.category_id 'Entity'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
loop_
_item_examples.case
;
no
;
stop_
save_
save__Entity.Nstd_linkage
_item_description.description
;
A flag indicating the presence or absence of non-standard linkages between
monomers in the biopolymer.
;
_item.name '_Entity.Nstd_linkage'
_item.category_id 'Entity'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
loop_
_item_examples.case
;
no
;
stop_
save_
save__Entity.Nonpolymer_comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Entity.Nonpolymer_comp_ID'
_item.category_id 'Entity'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Entity.Nonpolymer_comp_label
_item_description.description
;
Pointer to a saveframe of the category chem_comp.
;
_item.name '_Entity.Nonpolymer_comp_label'
_item.category_id 'Entity'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Entity.Number_of_monomers
_item_description.description
;
The number of chemical components that make up a polymer entity.
;
_item.name '_Entity.Number_of_monomers'
_item.category_id 'Entity'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
156
;
stop_
save_
save__Entity.Number_of_nonpolymer_components
_item_description.description
;
Non-polymer compounds like ATP or NAD may be comprised of more than one
chemical component. If you want to describe each of the components in the non-polymer
enter the number of components that exist in the non-polymer entity.
;
_item.name '_Entity.Number_of_nonpolymer_components'
_item.category_id 'Entity'
_item.mandatory_code no
_item_type.code 'int'
_item_default.value '1'
loop_
_item_examples.case
;
4
;
stop_
save_
save__Entity.Paramagnetic
_item_description.description
;
A boolean flag that indicates the paramagnetic state of the entity.
;
_item.name '_Entity.Paramagnetic'
_item.category_id 'Entity'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
save_
save__Entity.Thiol_state
_item_description.description
;
A keyword that describes the state of the thiol groups in the entity.
;
_item.name '_Entity.Thiol_state'
_item.category_id 'Entity'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
'all disulfide bound' ?
'all other bound' ?
'all free' ?
'not present' ?
'not available' ?
unknown ?
'not reported' ?
'free and disulfide bound' ?
'free and other bound' ?
'free disulfide and other bound' ?
'disulfide and other bound' ?
stop_
loop_
_item_examples.case
;
all disulfide bound
;
stop_
save_
save__Entity.Src_method
_item_description.description
;
The method by which the sample for the entity was produced. Entities isolated
directly from natural sources (tissues, soil samples, etc.) are expected
to have further information in the entity natural source category. Entities isolated
from genetically manipulated sources are expected to have further information
in the entity experimental source category.
;
_item.name '_Entity.Src_method'
_item.category_id 'Entity'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Entity.Parent_entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Entity.Parent_entity_ID'
_item.category_id 'Entity'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Entity.Fragment
_item_description.description
;
Entity fragment description(s).
;
_item.name '_Entity.Fragment'
_item.category_id 'Entity'
_item.mandatory_code no
_item_type.code 'text'
loop_
_item_examples.case
;
replicase operator hairpin
;
stop_
save_
save__Entity.Mutation
_item_description.description
;
Details about any entity mutation(s).
;
_item.name '_Entity.Mutation'
_item.category_id 'Entity'
_item.mandatory_code no
_item_type.code 'text'
loop_
_item_examples.case
;
C280S
;
stop_
save_
save__Entity.EC_number
_item_description.description
;
Enzyme Commission number
;
_item.name '_Entity.EC_number'
_item.category_id 'Entity'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Entity.Calc_isoelectric_point
_item_description.description
;
The theoretical isoelectric point for the entity.
;
_item.name '_Entity.Calc_isoelectric_point'
_item.category_id 'Entity'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Entity.Formula_weight
_item_description.description
;
Formula mass in daltons of the entity.
;
_item.name '_Entity.Formula_weight'
_item.category_id 'Entity'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Entity.Formula_weight_exptl
_item_description.description
;
Experimentally determined formula weight for the molecular entity.
;
_item.name '_Entity.Formula_weight_exptl'
_item.category_id 'Entity'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Entity.Formula_weight_exptl_meth
_item_description.description
;
Method used to experimentally determine the formula weight for the molecular
entity.
;
_item.name '_Entity.Formula_weight_exptl_meth'
_item.category_id 'Entity'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Entity.Details
_item_description.description
;
Text providing additional details regarding this entity.
;
_item.name '_Entity.Details'
_item.category_id 'Entity'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Entity.DB_query_date
_item_description.description
;
Last date that a query was conducted to locate entries in databases that
are related to this molecular entity.
;
_item.name '_Entity.DB_query_date'
_item.category_id 'Entity'
_item.mandatory_code no
_item_type.code 'yyyy-mm-dd'
save_
save__Entity.DB_query_revised_last_date
_item_description.description
;
Last date that the table of related database entries was last updated.
;
_item.name '_Entity.DB_query_revised_last_date'
_item.category_id 'Entity'
_item.mandatory_code no
_item_type.code 'yyyy-mm-dd'
save_
save_Entity_db_link
_category.description
;
Items in the entity_db_link provide the names of databases and accession numbers for entries in the databases that are related to a molecular entity and information about the link entry.
;
_category.id 'Entity_db_link'
_category.mandatory_code yes
loop_
_category_key.name
'_Entity_db_link.Database_code'
'_Entity_db_link.Accession_code'
'_Entity_db_link.Entry_ID'
'_Entity_db_link.Entity_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'entity'
stop_
save_
save__Entity_db_link.Ordinal
_item_description.description
;
An integer value used to maintain the order of the rows in the entity DB
loop when reading and writing NMR-STAR files.
;
_item.name '_Entity_db_link.Ordinal'
_item.category_id 'Entity_db_link'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Entity_db_link.Author_supplied
_item_description.description
;
A code indicating that the link to a related database was provided by an
author (yes) or obtained through another method (no).
;
_item.name '_Entity_db_link.Author_supplied'
_item.category_id 'Entity_db_link'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'yes'
loop_
_item_examples.case
;
yes
;
stop_
save_
save__Entity_db_link.Database_code
_item_description.description
;
Code assigned to a database.
;
_item.name '_Entity_db_link.Database_code'
_item.category_id 'Entity_db_link'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
BMRB ?
DBJ ?
EMBL ?
GB ?
PDB ?
PIR ?
PRF ?
REF ?
SP ?
UNP ?
NCBI ?
HUGO 'HUGO Gene Nomenclature Committee'
tRNADB 'transfer RNA database'
BMRB(withdrawn) ?
stop_
loop_
_item_examples.case
;
SWS
;
stop_
save_
save__Entity_db_link.Accession_code
_item_description.description
;
Accession code for the entry in the database.
;
_item.name '_Entity_db_link.Accession_code'
_item.category_id 'Entity_db_link'
_item.mandatory_code yes
_item_type.code 'line'
loop_
_item_examples.case
;
P09020
;
stop_
save_
save__Entity_db_link.Entry_mol_code
_item_description.description
;
Code assigned by the database to the molecule in the database entry.
;
_item.name '_Entity_db_link.Entry_mol_code'
_item.category_id 'Entity_db_link'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Entity_db_link.Entry_mol_name
_item_description.description
;
Name of the molecular entity in the database entry.
;
_item.name '_Entity_db_link.Entry_mol_name'
_item.category_id 'Entity_db_link'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
Cyt c
;
stop_
save_
save__Entity_db_link.Entry_experimental_method
_item_description.description
;
For structural databases, the method used to determine the structure.
;
_item.name '_Entity_db_link.Entry_experimental_method'
_item.category_id 'Entity_db_link'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
'solution NMR' ?
'solid-state NMR' ?
'X-ray crystallography' ?
stop_
save_
save__Entity_db_link.Entry_structure_resolution
_item_description.description
;
A value taken from the database that is a measure of the quality of the
structure.
;
_item.name '_Entity_db_link.Entry_structure_resolution'
_item.category_id 'Entity_db_link'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Entity_db_link.Entry_relation_type
_item_description.description
;
A brief description of how the database entry is related to the molecular
entity.
;
_item.name '_Entity_db_link.Entry_relation_type'
_item.category_id 'Entity_db_link'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Entity_db_link.Entry_details
_item_description.description
;
Text providing additional information about the matching entry.
;
_item.name '_Entity_db_link.Entry_details'
_item.category_id 'Entity_db_link'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Entity_db_link.Chimera_segment_ID
_item_description.description
;
Code indicating if the listed database link is specific to the fragment
of the entity described by the tag '_Entity.Fragment'.
;
_item.name '_Entity_db_link.Chimera_segment_ID'
_item.category_id 'Entity_db_link'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Entity_db_link.Seq_query_to_submitted_percent
_item_description.description
;
In percent, the ratio of the length of retrieve sequence to the length
of the sequence of the molecular entity. This value can be used to determine if
the retrieved sequence is a subset or superset of the molecular entity.
;
_item.name '_Entity_db_link.Seq_query_to_submitted_percent'
_item.category_id 'Entity_db_link'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Entity_db_link.Seq_subject_length
_item_description.description
;
Length of the polymer sequence retrieve from the database.
;
_item.name '_Entity_db_link.Seq_subject_length'
_item.category_id 'Entity_db_link'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Entity_db_link.Seq_identity
_item_description.description
;
Number of residues in the retrieved sequence that have identical positions
in the molecular entity determined by a homology alignment method.
;
_item.name '_Entity_db_link.Seq_identity'
_item.category_id 'Entity_db_link'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Entity_db_link.Seq_positive
_item_description.description
;
Number of residues in the retrieved sequence where the corresponding residue
in the molecular entity sequence has similar physical characteristics (hydrophobicity,
charge, etc.)
;
_item.name '_Entity_db_link.Seq_positive'
_item.category_id 'Entity_db_link'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Entity_db_link.Seq_homology_expectation_val
_item_description.description
;
The BLAST expectation value for the homology between the retrieved polymer
and the molecular entity.
;
_item.name '_Entity_db_link.Seq_homology_expectation_val'
_item.category_id 'Entity_db_link'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Entity_db_link.Seq_align_begin
_item_description.description
;
The sequence position in the database sequence at which the alignment with
the sequence of the biopolymer studied begins.
;
_item.name '_Entity_db_link.Seq_align_begin'
_item.category_id 'Entity_db_link'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
10
;
stop_
save_
save__Entity_db_link.Seq_align_end
_item_description.description
;
The sequence position in the database sequence at which the alignment with
the sequence of the biopolymer studied.
;
_item.name '_Entity_db_link.Seq_align_end'
_item.category_id 'Entity_db_link'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
95
;
stop_
save_
save__Entity_db_link.Seq_difference_details
_item_description.description
;
Text describing the differences in the sequences for the matched polymers.
;
_item.name '_Entity_db_link.Seq_difference_details'
_item.category_id 'Entity_db_link'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Entity_db_link.Seq_alignment_details
_item_description.description
;
Text describing the alignment between the matched polymer sequences.
;
_item.name '_Entity_db_link.Seq_alignment_details'
_item.category_id 'Entity_db_link'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Entity_db_link.Sf_ID
_item_description.description
;
Pointer to '_Entity.Sf_ID'
;
_item.name '_Entity_db_link.Sf_ID'
_item.category_id 'Entity_db_link'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Entity_db_link.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Entity_db_link.Entry_ID'
_item.category_id 'Entity_db_link'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Entity_db_link.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Entity_db_link.Entity_ID'
_item.category_id 'Entity_db_link'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Entity_biological_function
_category.description
;
Items in the entity_biological_function category describe the biological function of the molecular entity.
;
_category.id 'Entity_biological_function'
_category.mandatory_code yes
loop_
_category_key.name
'_Entity_biological_function.Biological_function'
'_Entity_biological_function.Entry_ID'
'_Entity_biological_function.Entity_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'entity'
stop_
save_
save__Entity_biological_function.Biological_function
_item_description.description
;
A specific function carried out by the molecular entity in its native biological
system.
;
_item.name '_Entity_biological_function.Biological_function'
_item.category_id 'Entity_biological_function'
_item.mandatory_code yes
_item_type.code 'text'
loop_
_item_examples.case
;
electron transport; protease; kinase
;
stop_
save_
save__Entity_biological_function.Sf_ID
_item_description.description
;
Pointer to '_Entity.Sf_ID'
;
_item.name '_Entity_biological_function.Sf_ID'
_item.category_id 'Entity_biological_function'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Entity_biological_function.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Entity_biological_function.Entry_ID'
_item.category_id 'Entity_biological_function'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Entity_biological_function.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Entity_biological_function.Entity_ID'
_item.category_id 'Entity_biological_function'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Entity_common_name
_category.description
;
Items in the entity_common_name category provide a list of common names for the molecular entity.
;
_category.id 'Entity_common_name'
_category.mandatory_code yes
loop_
_category_key.name
'_Entity_common_name.Name'
'_Entity_common_name.Type'
'_Entity_common_name.Entry_ID'
'_Entity_common_name.Entity_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'entity'
stop_
save_
save__Entity_common_name.Name
_item_description.description
;
A name commonly used in the literature to refer to this biopolymer. This
may be a full name or an abbreviation.
;
_item.name '_Entity_common_name.Name'
_item.category_id 'Entity_common_name'
_item.mandatory_code yes
_item_type.code 'line'
loop_
_item_examples.case
;
Rnase
;
stop_
save_
save__Entity_common_name.Type
_item_description.description
;
A code defining the type of the common name provided.
;
_item.name '_Entity_common_name.Type'
_item.category_id 'Entity_common_name'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag yes
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
common 'An often used full name for the entity'
abbreviation 'Common abbreviation used in the literature for the entity'
synonym 'A synonym used for the entity'
stop_
loop_
_item_examples.case
;
abbreviation
;
stop_
save_
save__Entity_common_name.Sf_ID
_item_description.description
;
Pointer to '_Entity.Sf_ID'
;
_item.name '_Entity_common_name.Sf_ID'
_item.category_id 'Entity_common_name'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Entity_common_name.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Entity_common_name.Entry_ID'
_item.category_id 'Entity_common_name'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Entity_common_name.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Entity_common_name.Entity_ID'
_item.category_id 'Entity_common_name'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Entity_systematic_name
_category.description
;
Items in the entity_systematic_name category provide a list of systematic names for a molecular entity and the systematic naming system.
;
_category.id 'Entity_systematic_name'
_category.mandatory_code yes
loop_
_category_key.name
'_Entity_systematic_name.Naming_system'
'_Entity_systematic_name.Entry_ID'
'_Entity_systematic_name.Entity_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'entity'
stop_
save_
save__Entity_systematic_name.Name
_item_description.description
;
A name for the biopolymer that has been defined by an official body or
is derived from rules defined by an official organization recognized by the scientific
community.
;
_item.name '_Entity_systematic_name.Name'
_item.category_id 'Entity_systematic_name'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Entity_systematic_name.Naming_system
_item_description.description
;
An official method of nomenclature or defined set of nomenclature for biopolymers
recognized by the scientific community.
;
_item.name '_Entity_systematic_name.Naming_system'
_item.category_id 'Entity_systematic_name'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
IUPAC ?
'CAS name' ?
'CAS registry number' ?
BMRB ?
'Three letter code' ?
Pfam ?
Swiss-Prot ?
EC ?
NCBI ?
stop_
loop_
_item_examples.case
;
Enzyme Commission
;
stop_
save_
save__Entity_systematic_name.Sf_ID
_item_description.description
;
Pointer to '_Entity.Sf_ID'
;
_item.name '_Entity_systematic_name.Sf_ID'
_item.category_id 'Entity_systematic_name'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Entity_systematic_name.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Entity_systematic_name.Entry_ID'
_item.category_id 'Entity_systematic_name'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Entity_systematic_name.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Entity_systematic_name.Entity_ID'
_item.category_id 'Entity_systematic_name'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Entity_keyword
_category.description
;
Items in the entity_keyword category provide a list of keywords that describe a molecular entity.
;
_category.id 'Entity_keyword'
_category.mandatory_code yes
loop_
_category_key.name
'_Entity_keyword.Keyword'
'_Entity_keyword.Entry_ID'
'_Entity_keyword.Entity_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'entity'
stop_
save_
save__Entity_keyword.Keyword
_item_description.description
;
A single word or very brief phrase that characterizes the molecular entity.
;
_item.name '_Entity_keyword.Keyword'
_item.category_id 'Entity_keyword'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Entity_keyword.Sf_ID
_item_description.description
;
Pointer to '_Entity.Sf_ID'
;
_item.name '_Entity_keyword.Sf_ID'
_item.category_id 'Entity_keyword'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Entity_keyword.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Entity_keyword.Entry_ID'
_item.category_id 'Entity_keyword'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Entity_keyword.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Entity_keyword.Entity_ID'
_item.category_id 'Entity_keyword'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Entity_comp_index
_category.description
;
Items in the entity_comp_index category provide a consistent numbering system for the moieties (amino acid residues, nucleotides, monosaccharides, or other chemical components) that are linked together through chemical bonds to form either a polymer or a non-polymer entity.
;
_category.id 'Entity_comp_index'
_category.mandatory_code yes
loop_
_category_key.name
'_Entity_comp_index.ID'
'_Entity_comp_index.Entry_ID'
'_Entity_comp_index.Entity_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'entity'
stop_
save_
save__Entity_comp_index.ID
_item_description.description
;
Unique ID for the compound in the entity
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Entity_comp_index.ID' 'Entity_comp_index' yes
'_Bond.Comp_index_ID_1' 'Bond' yes
'_Bond.Comp_index_ID_2' 'Bond' yes
'_Entity_deleted_atom.Comp_index_ID' 'Entity_deleted_atom' yes
'_Chem_comp_assembly.Comp_index_ID' 'Chem_comp_assembly' yes
'_PDBX_poly_seq_scheme.Comp_index_ID' 'PDBX_poly_seq_scheme' yes
'_PDBX_nonpoly_scheme.Comp_index_ID' 'PDBX_nonpoly_scheme' yes
'_Atom.Comp_index_ID' 'Atom' yes
'_Angle.Comp_index_ID_1' 'Angle' yes
'_Angle.Comp_index_ID_2' 'Angle' yes
'_Angle.Comp_index_ID_3' 'Angle' yes
'_Torsion_angle.Comp_index_ID_1' 'Torsion_angle' yes
'_Torsion_angle.Comp_index_ID_2' 'Torsion_angle' yes
'_Torsion_angle.Comp_index_ID_3' 'Torsion_angle' yes
'_Torsion_angle.Comp_index_ID_4' 'Torsion_angle' yes
'_Assembly_segment.Comp_index_ID' 'Assembly_segment' yes
'_Author_annotation.Comp_index_ID' 'Author_annotation' yes
'_Author_annotation.Comp_index_ID_start' 'Author_annotation' yes
'_Author_annotation.Comp_index_ID_end' 'Author_annotation' yes
'_Entity_poly_seq.Comp_index_ID' 'Entity_poly_seq' yes
'_Entity_chimera_segment.Comp_index_ID_begin' 'Entity_chimera_segment' yes
'_Entity_chimera_segment.Comp_index_ID_end' 'Entity_chimera_segment' yes
'_Entity_comp_index_alt.Entity_comp_index_ID' 'Entity_comp_index_alt' yes
'_Entity_atom_list.Comp_index_ID' 'Entity_atom_list' yes
'_Entity_chem_comp_deleted_atom.Comp_index_ID' 'Entity_chem_comp_deleted_atom' yes
'_Entity_bond.Comp_index_ID_1' 'Entity_bond' yes
'_Entity_bond.Comp_index_ID_2' 'Entity_bond' yes
'_Sample_component_atom_isotope.Comp_index_ID' 'Sample_component_atom_isotope' yes
'_Atom_chem_shift.Comp_index_ID' 'Atom_chem_shift' yes
'_Theoretical_chem_shift.Comp_index_ID' 'Theoretical_chem_shift' yes
'_Coupling_constant.Comp_index_ID_1' 'Coupling_constant' yes
'_Coupling_constant.Comp_index_ID_2' 'Coupling_constant' yes
'_Theoretical_coupling_constant.Comp_index_ID_1' 'Theoretical_coupling_constant' yes
'_Theoretical_coupling_constant.Comp_index_ID_2' 'Theoretical_coupling_constant' yes
'_Assigned_peak_chem_shift.Comp_index_ID' 'Assigned_peak_chem_shift' yes
'_Peak_row_format.Comp_index_ID_1' 'Peak_row_format' yes
'_Peak_row_format.Comp_index_ID_2' 'Peak_row_format' yes
'_Peak_row_format.Comp_index_ID_3' 'Peak_row_format' yes
'_Peak_row_format.Comp_index_ID_4' 'Peak_row_format' yes
'_Peak_row_format.Comp_index_ID_5' 'Peak_row_format' yes
'_Assigned_spectral_transition.Comp_index_ID' 'Assigned_spectral_transition' yes
'_Resonance_assignment.Comp_index_ID' 'Resonance_assignment' yes
'_Spin_system.Comp_index_ID' 'Spin_system' yes
'_Isotope_effect.Comp_index_ID' 'Isotope_effect' yes
'_Isotope_label_pattern.Comp_index_ID' 'Isotope_label_pattern' yes
'_Chem_shift_perturbation.Comp_index_ID' 'Chem_shift_perturbation' yes
'_CS_anisotropy.Comp_index_ID' 'CS_anisotropy' yes
'_RDC.Comp_index_ID_1' 'RDC' yes
'_RDC.Comp_index_ID_2' 'RDC' yes
'_Dipolar_coupling.Comp_index_ID_1' 'Dipolar_coupling' yes
'_Dipolar_coupling.Comp_index_ID_2' 'Dipolar_coupling' yes
'_Spectral_density.Comp_index_ID' 'Spectral_density' yes
'_Other_data.Comp_index_ID' 'Other_data' yes
'_Chemical_rate.Comp_index_ID' 'Chemical_rate' yes
'_H_exch_rate.Comp_index_ID' 'H_exch_rate' yes
'_H_exch_protection_factor.Comp_index_ID' 'H_exch_protection_factor' yes
'_Homonucl_NOE.Comp_index_ID_1' 'Homonucl_NOE' yes
'_Homonucl_NOE.Comp_index_ID_2' 'Homonucl_NOE' yes
'_Heteronucl_NOE.Comp_index_ID_1' 'Heteronucl_NOE' yes
'_Heteronucl_NOE.Comp_index_ID_2' 'Heteronucl_NOE' yes
'_Theoretical_heteronucl_NOE.Comp_index_ID_1' 'Theoretical_heteronucl_NOE' yes
'_Theoretical_heteronucl_NOE.Comp_index_ID_2' 'Theoretical_heteronucl_NOE' yes
'_T1.Comp_index_ID' 'T1' yes
'_Theoretical_T1.Comp_index_ID' 'Theoretical_T1' yes
'_T1rho.Comp_index_ID' 'T1rho' yes
'_T2.Comp_index_ID' 'T2' yes
'_Theoretical_T2.Comp_index_ID' 'Theoretical_T2' yes
'_Auto_relaxation.Comp_index_ID' 'Auto_relaxation' yes
'_Theoretical_auto_relaxation.Comp_index_ID' 'Theoretical_auto_relaxation' yes
'_Dipole_dipole_relax.Comp_index_ID_1' 'Dipole_dipole_relax' yes
'_Dipole_dipole_relax.Comp_index_ID_2' 'Dipole_dipole_relax' yes
'_Cross_correlation_DD.Dipole_1_comp_index_ID_1' 'Cross_correlation_DD' yes
'_Cross_correlation_DD.Dipole_1_comp_index_ID_2' 'Cross_correlation_DD' yes
'_Cross_correlation_DD.Dipole_2_comp_index_ID_1' 'Cross_correlation_DD' yes
'_Cross_correlation_DD.Dipole_2_chem_comp_index_ID_2' 'Cross_correlation_DD' yes
'_Theoretical_cross_correlation_DD.Dipole_1_comp_index_ID_1' 'Theoretical_cross_correlation_DD' yes
'_Theoretical_cross_correlation_DD.Dipole_1_comp_index_ID_2' 'Theoretical_cross_correlation_DD' yes
'_Theoretical_cross_correlation_DD.Dipole_2_comp_index_ID_1' 'Theoretical_cross_correlation_DD' yes
'_Theoretical_cross_correlation_DD.Dipole_2_chem_comp_index_ID_2' 'Theoretical_cross_correlation_DD' yes
'_Cross_correlation_D_CSA.Dipole_comp_index_ID_1' 'Cross_correlation_D_CSA' yes
'_Cross_correlation_D_CSA.Dipole_comp_index_ID_2' 'Cross_correlation_D_CSA' yes
'_Cross_correlation_D_CSA.CSA_comp_index_ID_1' 'Cross_correlation_D_CSA' yes
'_Cross_correlation_D_CSA.CSA_comp_index_ID_2' 'Cross_correlation_D_CSA' yes
'_Order_param.Comp_index_ID' 'Order_param' yes
'_PH_titr_result.Atm_obs_comp_index_ID' 'PH_titr_result' yes
'_PH_titr_result.Atm_titr_comp_index_ID' 'PH_titr_result' yes
'_D_H_fractionation_factor.Comp_index_ID' 'D_H_fractionation_factor' yes
'_Binding_result.Atm_obs_comp_index_ID' 'Binding_result' yes
'_Deduced_secd_struct_exptl.Comp_index_ID_start' 'Deduced_secd_struct_exptl' yes
'_Deduced_secd_struct_exptl.Comp_index_ID_end' 'Deduced_secd_struct_exptl' yes
'_Deduced_secd_struct_feature.Comp_index_ID' 'Deduced_secd_struct_feature' yes
'_Deduced_H_bond.Heavy_atom_comp_index_ID_1' 'Deduced_H_bond' yes
'_Deduced_H_bond.Heavy_atom_comp_index_ID_2' 'Deduced_H_bond' yes
'_Deduced_H_bond.H_atom_comp_index_ID' 'Deduced_H_bond' yes
'_Local_structure_quality.Comp_index_ID_begin' 'Local_structure_quality' yes
'_Local_structure_quality.Comp_index_ID_end' 'Local_structure_quality' yes
'_Atom_site.Label_comp_index_ID' 'Atom_site' yes
'_Terminal_residue.Comp_index_ID' 'Terminal_residue' yes
'_Rep_conf.Comp_index_ID' 'Rep_conf' yes
'_Angular_order_param.Comp_index_ID' 'Angular_order_param' yes
'_Tertiary_struct.Comp_index_ID' 'Tertiary_struct' yes
'_Struct_anno_char.Comp_index_ID' 'Struct_anno_char' yes
'_Secondary_struct.Comp_index_ID_start' 'Secondary_struct' yes
'_Secondary_struct.Comp_index_ID_end' 'Secondary_struct' yes
'_Bond_annotation.Comp_index_ID_1' 'Bond_annotation' yes
'_Bond_annotation.Comp_index_ID_2' 'Bond_annotation' yes
'_Structure_interaction.Comp_index_ID_1' 'Structure_interaction' yes
'_Structure_interaction.Comp_index_ID_2' 'Structure_interaction' yes
'_Tensor.Comp_index_ID' 'Tensor' yes
'_Interatomic_dist.Comp_index_ID_1' 'Interatomic_dist' yes
'_Interatomic_dist.Comp_index_ID_2' 'Interatomic_dist' yes
'_Gen_dist_constraint.Comp_index_ID_1' 'Gen_dist_constraint' yes
'_Gen_dist_constraint.Comp_index_ID_2' 'Gen_dist_constraint' yes
'_Dist_constraint.Comp_index_ID' 'Dist_constraint' yes
'_Floating_chirality.Comp_index_ID_1' 'Floating_chirality' yes
'_Floating_chirality.Comp_index_ID_2' 'Floating_chirality' yes
'_Torsion_angle_constraint.Comp_index_ID_1' 'Torsion_angle_constraint' yes
'_Torsion_angle_constraint.Comp_index_ID_2' 'Torsion_angle_constraint' yes
'_Torsion_angle_constraint.Comp_index_ID_3' 'Torsion_angle_constraint' yes
'_Torsion_angle_constraint.Comp_index_ID_4' 'Torsion_angle_constraint' yes
'_RDC_constraint_list.Tensor_comp_index_ID' 'RDC_constraint_list' yes
'_RDC_constraint.Comp_index_ID_1' 'RDC_constraint' yes
'_RDC_constraint.Comp_index_ID_2' 'RDC_constraint' yes
'_J_three_bond_constraint.Comp_index_ID_1' 'J_three_bond_constraint' yes
'_J_three_bond_constraint.Comp_index_ID_2' 'J_three_bond_constraint' yes
'_J_three_bond_constraint.Comp_index_ID_3' 'J_three_bond_constraint' yes
'_J_three_bond_constraint.Comp_index_ID_4' 'J_three_bond_constraint' yes
'_CA_CB_constraint.Comp_index_ID_1' 'CA_CB_constraint' yes
'_CA_CB_constraint.Comp_index_ID_2' 'CA_CB_constraint' yes
'_CA_CB_constraint.Comp_index_ID_3' 'CA_CB_constraint' yes
'_CA_CB_constraint.Comp_index_ID_4' 'CA_CB_constraint' yes
'_CA_CB_constraint.Comp_index_ID_5' 'CA_CB_constraint' yes
'_H_chem_shift_constraint.Comp_index_ID' 'H_chem_shift_constraint' yes
'_MZ_precursor_ion_annotation.Comp_index_ID' 'MZ_precursor_ion_annotation' yes
'_MZ_product_ion_annotation.Comp_index_ID' 'MZ_product_ion_annotation' yes
'_MS_chrom_ion_annotation.Comp_index_ID' 'MS_chrom_ion_annotation' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Bond.Comp_index_ID_1' '_Entity_comp_index.ID'
'_Bond.Comp_index_ID_2' '_Entity_comp_index.ID'
'_Entity_deleted_atom.Comp_index_ID' '_Entity_comp_index.ID'
'_Chem_comp_assembly.Comp_index_ID' '_Entity_comp_index.ID'
'_PDBX_poly_seq_scheme.Comp_index_ID' '_Entity_comp_index.ID'
'_PDBX_nonpoly_scheme.Comp_index_ID' '_Entity_comp_index.ID'
'_Atom.Comp_index_ID' '_Entity_comp_index.ID'
'_Angle.Comp_index_ID_1' '_Entity_comp_index.ID'
'_Angle.Comp_index_ID_2' '_Entity_comp_index.ID'
'_Angle.Comp_index_ID_3' '_Entity_comp_index.ID'
'_Torsion_angle.Comp_index_ID_1' '_Entity_comp_index.ID'
'_Torsion_angle.Comp_index_ID_2' '_Entity_comp_index.ID'
'_Torsion_angle.Comp_index_ID_3' '_Entity_comp_index.ID'
'_Torsion_angle.Comp_index_ID_4' '_Entity_comp_index.ID'
'_Assembly_segment.Comp_index_ID' '_Entity_comp_index.ID'
'_Author_annotation.Comp_index_ID' '_Entity_comp_index.ID'
'_Author_annotation.Comp_index_ID_start' '_Entity_comp_index.ID'
'_Author_annotation.Comp_index_ID_end' '_Entity_comp_index.ID'
'_Entity_poly_seq.Comp_index_ID' '_Entity_comp_index.ID'
'_Entity_chimera_segment.Comp_index_ID_begin' '_Entity_comp_index.ID'
'_Entity_chimera_segment.Comp_index_ID_end' '_Entity_comp_index.ID'
'_Entity_comp_index_alt.Entity_comp_index_ID' '_Entity_comp_index.ID'
'_Entity_atom_list.Comp_index_ID' '_Entity_comp_index.ID'
'_Entity_chem_comp_deleted_atom.Comp_index_ID' '_Entity_comp_index.ID'
'_Entity_bond.Comp_index_ID_1' '_Entity_comp_index.ID'
'_Entity_bond.Comp_index_ID_2' '_Entity_comp_index.ID'
'_Sample_component_atom_isotope.Comp_index_ID' '_Entity_comp_index.ID'
'_Atom_chem_shift.Comp_index_ID' '_Entity_comp_index.ID'
'_Theoretical_chem_shift.Comp_index_ID' '_Entity_comp_index.ID'
'_Coupling_constant.Comp_index_ID_1' '_Entity_comp_index.ID'
'_Coupling_constant.Comp_index_ID_2' '_Entity_comp_index.ID'
'_Theoretical_coupling_constant.Comp_index_ID_1' '_Entity_comp_index.ID'
'_Theoretical_coupling_constant.Comp_index_ID_2' '_Entity_comp_index.ID'
'_Assigned_peak_chem_shift.Comp_index_ID' '_Entity_comp_index.ID'
'_Peak_row_format.Comp_index_ID_1' '_Entity_comp_index.ID'
'_Peak_row_format.Comp_index_ID_2' '_Entity_comp_index.ID'
'_Peak_row_format.Comp_index_ID_3' '_Entity_comp_index.ID'
'_Peak_row_format.Comp_index_ID_4' '_Entity_comp_index.ID'
'_Peak_row_format.Comp_index_ID_5' '_Entity_comp_index.ID'
'_Assigned_spectral_transition.Comp_index_ID' '_Entity_comp_index.ID'
'_Resonance_assignment.Comp_index_ID' '_Entity_comp_index.ID'
'_Spin_system.Comp_index_ID' '_Entity_comp_index.ID'
'_Isotope_effect.Comp_index_ID' '_Entity_comp_index.ID'
'_Isotope_label_pattern.Comp_index_ID' '_Entity_comp_index.ID'
'_Chem_shift_perturbation.Comp_index_ID' '_Entity_comp_index.ID'
'_CS_anisotropy.Comp_index_ID' '_Entity_comp_index.ID'
'_RDC.Comp_index_ID_1' '_Entity_comp_index.ID'
'_RDC.Comp_index_ID_2' '_Entity_comp_index.ID'
'_Dipolar_coupling.Comp_index_ID_1' '_Entity_comp_index.ID'
'_Dipolar_coupling.Comp_index_ID_2' '_Entity_comp_index.ID'
'_Spectral_density.Comp_index_ID' '_Entity_comp_index.ID'
'_Other_data.Comp_index_ID' '_Entity_comp_index.ID'
'_Chemical_rate.Comp_index_ID' '_Entity_comp_index.ID'
'_H_exch_rate.Comp_index_ID' '_Entity_comp_index.ID'
'_H_exch_protection_factor.Comp_index_ID' '_Entity_comp_index.ID'
'_Homonucl_NOE.Comp_index_ID_1' '_Entity_comp_index.ID'
'_Homonucl_NOE.Comp_index_ID_2' '_Entity_comp_index.ID'
'_Heteronucl_NOE.Comp_index_ID_1' '_Entity_comp_index.ID'
'_Heteronucl_NOE.Comp_index_ID_2' '_Entity_comp_index.ID'
'_Theoretical_heteronucl_NOE.Comp_index_ID_1' '_Entity_comp_index.ID'
'_Theoretical_heteronucl_NOE.Comp_index_ID_2' '_Entity_comp_index.ID'
'_T1.Comp_index_ID' '_Entity_comp_index.ID'
'_Theoretical_T1.Comp_index_ID' '_Entity_comp_index.ID'
'_T1rho.Comp_index_ID' '_Entity_comp_index.ID'
'_T2.Comp_index_ID' '_Entity_comp_index.ID'
'_Theoretical_T2.Comp_index_ID' '_Entity_comp_index.ID'
'_Auto_relaxation.Comp_index_ID' '_Entity_comp_index.ID'
'_Theoretical_auto_relaxation.Comp_index_ID' '_Entity_comp_index.ID'
'_Dipole_dipole_relax.Comp_index_ID_1' '_Entity_comp_index.ID'
'_Dipole_dipole_relax.Comp_index_ID_2' '_Entity_comp_index.ID'
'_Cross_correlation_DD.Dipole_1_comp_index_ID_1' '_Entity_comp_index.ID'
'_Cross_correlation_DD.Dipole_1_comp_index_ID_2' '_Entity_comp_index.ID'
'_Cross_correlation_DD.Dipole_2_comp_index_ID_1' '_Entity_comp_index.ID'
'_Cross_correlation_DD.Dipole_2_chem_comp_index_ID_2' '_Entity_comp_index.ID'
'_Theoretical_cross_correlation_DD.Dipole_1_comp_index_ID_1' '_Entity_comp_index.ID'
'_Theoretical_cross_correlation_DD.Dipole_1_comp_index_ID_2' '_Entity_comp_index.ID'
'_Theoretical_cross_correlation_DD.Dipole_2_comp_index_ID_1' '_Entity_comp_index.ID'
'_Theoretical_cross_correlation_DD.Dipole_2_chem_comp_index_ID_2' '_Entity_comp_index.ID'
'_Cross_correlation_D_CSA.Dipole_comp_index_ID_1' '_Entity_comp_index.ID'
'_Cross_correlation_D_CSA.Dipole_comp_index_ID_2' '_Entity_comp_index.ID'
'_Cross_correlation_D_CSA.CSA_comp_index_ID_1' '_Entity_comp_index.ID'
'_Cross_correlation_D_CSA.CSA_comp_index_ID_2' '_Entity_comp_index.ID'
'_Order_param.Comp_index_ID' '_Entity_comp_index.ID'
'_PH_titr_result.Atm_obs_comp_index_ID' '_Entity_comp_index.ID'
'_PH_titr_result.Atm_titr_comp_index_ID' '_Entity_comp_index.ID'
'_D_H_fractionation_factor.Comp_index_ID' '_Entity_comp_index.ID'
'_Binding_result.Atm_obs_comp_index_ID' '_Entity_comp_index.ID'
'_Deduced_secd_struct_exptl.Comp_index_ID_start' '_Entity_comp_index.ID'
'_Deduced_secd_struct_exptl.Comp_index_ID_end' '_Entity_comp_index.ID'
'_Deduced_secd_struct_feature.Comp_index_ID' '_Entity_comp_index.ID'
'_Deduced_H_bond.Heavy_atom_comp_index_ID_1' '_Entity_comp_index.ID'
'_Deduced_H_bond.Heavy_atom_comp_index_ID_2' '_Entity_comp_index.ID'
'_Deduced_H_bond.H_atom_comp_index_ID' '_Entity_comp_index.ID'
'_Local_structure_quality.Comp_index_ID_begin' '_Entity_comp_index.ID'
'_Local_structure_quality.Comp_index_ID_end' '_Entity_comp_index.ID'
'_Atom_site.Label_comp_index_ID' '_Entity_comp_index.ID'
'_Terminal_residue.Comp_index_ID' '_Entity_comp_index.ID'
'_Rep_conf.Comp_index_ID' '_Entity_comp_index.ID'
'_Angular_order_param.Comp_index_ID' '_Entity_comp_index.ID'
'_Tertiary_struct.Comp_index_ID' '_Entity_comp_index.ID'
'_Struct_anno_char.Comp_index_ID' '_Entity_comp_index.ID'
'_Secondary_struct.Comp_index_ID_start' '_Entity_comp_index.ID'
'_Secondary_struct.Comp_index_ID_end' '_Entity_comp_index.ID'
'_Bond_annotation.Comp_index_ID_1' '_Entity_comp_index.ID'
'_Bond_annotation.Comp_index_ID_2' '_Entity_comp_index.ID'
'_Structure_interaction.Comp_index_ID_1' '_Entity_comp_index.ID'
'_Structure_interaction.Comp_index_ID_2' '_Entity_comp_index.ID'
'_Tensor.Comp_index_ID' '_Entity_comp_index.ID'
'_Interatomic_dist.Comp_index_ID_1' '_Entity_comp_index.ID'
'_Interatomic_dist.Comp_index_ID_2' '_Entity_comp_index.ID'
'_Gen_dist_constraint.Comp_index_ID_1' '_Entity_comp_index.ID'
'_Gen_dist_constraint.Comp_index_ID_2' '_Entity_comp_index.ID'
'_Dist_constraint.Comp_index_ID' '_Entity_comp_index.ID'
'_Floating_chirality.Comp_index_ID_1' '_Entity_comp_index.ID'
'_Floating_chirality.Comp_index_ID_2' '_Entity_comp_index.ID'
'_Torsion_angle_constraint.Comp_index_ID_1' '_Entity_comp_index.ID'
'_Torsion_angle_constraint.Comp_index_ID_2' '_Entity_comp_index.ID'
'_Torsion_angle_constraint.Comp_index_ID_3' '_Entity_comp_index.ID'
'_Torsion_angle_constraint.Comp_index_ID_4' '_Entity_comp_index.ID'
'_RDC_constraint_list.Tensor_comp_index_ID' '_Entity_comp_index.ID'
'_RDC_constraint.Comp_index_ID_1' '_Entity_comp_index.ID'
'_RDC_constraint.Comp_index_ID_2' '_Entity_comp_index.ID'
'_J_three_bond_constraint.Comp_index_ID_1' '_Entity_comp_index.ID'
'_J_three_bond_constraint.Comp_index_ID_2' '_Entity_comp_index.ID'
'_J_three_bond_constraint.Comp_index_ID_3' '_Entity_comp_index.ID'
'_J_three_bond_constraint.Comp_index_ID_4' '_Entity_comp_index.ID'
'_CA_CB_constraint.Comp_index_ID_1' '_Entity_comp_index.ID'
'_CA_CB_constraint.Comp_index_ID_2' '_Entity_comp_index.ID'
'_CA_CB_constraint.Comp_index_ID_3' '_Entity_comp_index.ID'
'_CA_CB_constraint.Comp_index_ID_4' '_Entity_comp_index.ID'
'_CA_CB_constraint.Comp_index_ID_5' '_Entity_comp_index.ID'
'_H_chem_shift_constraint.Comp_index_ID' '_Entity_comp_index.ID'
'_MZ_precursor_ion_annotation.Comp_index_ID' '_Entity_comp_index.ID'
'_MZ_product_ion_annotation.Comp_index_ID' '_Entity_comp_index.ID'
'_MS_chrom_ion_annotation.Comp_index_ID' '_Entity_comp_index.ID'
stop_
_item_type.code 'int'
save_
save__Entity_comp_index.Auth_seq_ID
_item_description.description
;
Author supplied sequence number identifying the position in the sequence
of the polymer where the alternate residue or chemical compound is located.
;
_item.name '_Entity_comp_index.Auth_seq_ID'
_item.category_id 'Entity_comp_index'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Entity_comp_index.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Entity_comp_index.Comp_ID'
_item.category_id 'Entity_comp_index'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Entity_comp_index.Comp_label
_item_description.description
;
Pointer to a saveframe of the category chem_comp.
;
_item.name '_Entity_comp_index.Comp_label'
_item.category_id 'Entity_comp_index'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Entity_comp_index.Sf_ID
_item_description.description
;
Pointer to '_Entity.Sf_ID'
;
_item.name '_Entity_comp_index.Sf_ID'
_item.category_id 'Entity_comp_index'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Entity_comp_index.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Entity_comp_index.Entry_ID'
_item.category_id 'Entity_comp_index'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Entity_comp_index.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Entity_comp_index.Entity_ID'
_item.category_id 'Entity_comp_index'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Entity_poly_seq
_category.description
;
Data items in the entity_poly_seq category specify the sequence of monomers in a polymer. Allowance is made for the possibility of microheterogeneity in a sample by allowing a given sequence number to be correlated with more than one monomer ID. The corresponding ATOM_SITE entries should reflect this heterogeneity.
;
_category.id 'Entity_poly_seq'
_category.mandatory_code yes
loop_
_category_key.name
'_Entity_poly_seq.Num'
'_Entity_poly_seq.Entry_ID'
'_Entity_poly_seq.Entity_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'entity'
stop_
save_
save__Entity_poly_seq.Hetero
_item_description.description
;
A flag to indicate whether this monomer in the polymer is heterogeneous
in sequence. This would be rare.
;
_item.name '_Entity_poly_seq.Hetero'
_item.category_id 'Entity_poly_seq'
_item.mandatory_code no
_item_type.code 'ucode'
save_
save__Entity_poly_seq.Mon_ID
_item_description.description
;
This data item is a pointer to '_Chem_comp.ID' in the chem_comp category.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Entity_poly_seq.Mon_ID' 'Entity_poly_seq' no
'_PDBX_poly_seq_scheme.Mon_ID' 'PDBX_poly_seq_scheme' no
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_PDBX_poly_seq_scheme.Mon_ID' '_Entity_poly_seq.Mon_ID'
stop_
_item_type.code 'code'
save_
save__Entity_poly_seq.Num
_item_description.description
;
The value of '_Entity_poly_seq.Num must uniquely and sequentially identify
a record in the Entiy_poly_seq list. Note that this item must be a number and
that the sequence numbers must progress in increasing numerical order.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Entity_poly_seq.Num' 'Entity_poly_seq' yes
'_Bond.Seq_ID_1' 'Bond' yes
'_Bond.Seq_ID_2' 'Bond' yes
'_Entity_deleted_atom.Seq_ID' 'Entity_deleted_atom' yes
'_Chem_comp_assembly.Seq_ID' 'Chem_comp_assembly' yes
'_PDBX_poly_seq_scheme.Seq_ID' 'PDBX_poly_seq_scheme' yes
'_Atom.Seq_ID' 'Atom' yes
'_Atom.PDB_seq_ID' 'Atom' yes
'_Angle.Seq_ID_1' 'Angle' yes
'_Angle.Seq_ID_2' 'Angle' yes
'_Angle.Seq_ID_3' 'Angle' yes
'_Torsion_angle.Seq_ID_1' 'Torsion_angle' yes
'_Torsion_angle.Seq_ID_2' 'Torsion_angle' yes
'_Torsion_angle.Seq_ID_3' 'Torsion_angle' yes
'_Torsion_angle.Seq_ID_4' 'Torsion_angle' yes
'_Assembly_segment.Seq_ID' 'Assembly_segment' yes
'_Author_annotation.Seq_ID' 'Author_annotation' yes
'_Author_annotation.Seq_ID_start' 'Author_annotation' yes
'_Author_annotation.Seq_ID_end' 'Author_annotation' yes
'_Entity_chimera_segment.Seq_ID_begin' 'Entity_chimera_segment' yes
'_Entity_chimera_segment.Seq_ID_end' 'Entity_chimera_segment' yes
'_Sample_component_atom_isotope.Seq_ID' 'Sample_component_atom_isotope' yes
'_Atom_chem_shift.Seq_ID' 'Atom_chem_shift' yes
'_Theoretical_chem_shift.Seq_ID' 'Theoretical_chem_shift' yes
'_Coupling_constant.Seq_ID_1' 'Coupling_constant' yes
'_Coupling_constant.Seq_ID_2' 'Coupling_constant' yes
'_Theoretical_coupling_constant.Seq_ID_1' 'Theoretical_coupling_constant' yes
'_Theoretical_coupling_constant.Seq_ID_2' 'Theoretical_coupling_constant' yes
'_Peak_row_format.Seq_ID_1' 'Peak_row_format' yes
'_Peak_row_format.Seq_ID_2' 'Peak_row_format' yes
'_Peak_row_format.Seq_ID_3' 'Peak_row_format' yes
'_Peak_row_format.Seq_ID_4' 'Peak_row_format' yes
'_Peak_row_format.Seq_ID_5' 'Peak_row_format' yes
'_Isotope_effect.Seq_ID' 'Isotope_effect' yes
'_Isotope_label_pattern.Seq_ID' 'Isotope_label_pattern' yes
'_Chem_shift_perturbation.Seq_ID' 'Chem_shift_perturbation' yes
'_CS_anisotropy.Seq_ID' 'CS_anisotropy' yes
'_RDC.Seq_ID_1' 'RDC' yes
'_RDC.Seq_ID_2' 'RDC' yes
'_Dipolar_coupling.Seq_ID_1' 'Dipolar_coupling' yes
'_Dipolar_coupling.Seq_ID_2' 'Dipolar_coupling' yes
'_Spectral_density.Seq_ID' 'Spectral_density' yes
'_Other_data.Seq_ID' 'Other_data' yes
'_Chemical_rate.Seq_ID' 'Chemical_rate' yes
'_H_exch_rate.Seq_ID' 'H_exch_rate' yes
'_H_exch_protection_factor.Seq_ID' 'H_exch_protection_factor' yes
'_Homonucl_NOE.Seq_ID_1' 'Homonucl_NOE' yes
'_Homonucl_NOE.Seq_ID_2' 'Homonucl_NOE' yes
'_Heteronucl_NOE.Seq_ID_1' 'Heteronucl_NOE' yes
'_Heteronucl_NOE.Seq_ID_2' 'Heteronucl_NOE' yes
'_Theoretical_heteronucl_NOE.Seq_ID_1' 'Theoretical_heteronucl_NOE' yes
'_Theoretical_heteronucl_NOE.Seq_ID_2' 'Theoretical_heteronucl_NOE' yes
'_T1.Seq_ID' 'T1' yes
'_Theoretical_T1.Seq_ID' 'Theoretical_T1' yes
'_T1rho.Seq_ID' 'T1rho' yes
'_T2.Seq_ID' 'T2' yes
'_Theoretical_T2.Seq_ID' 'Theoretical_T2' yes
'_Auto_relaxation.Seq_ID' 'Auto_relaxation' yes
'_Theoretical_auto_relaxation.Seq_ID' 'Theoretical_auto_relaxation' yes
'_Dipole_dipole_relax.Seq_ID_1' 'Dipole_dipole_relax' yes
'_Dipole_dipole_relax.Seq_ID_2' 'Dipole_dipole_relax' yes
'_Cross_correlation_DD.Dipole_1_seq_ID_1' 'Cross_correlation_DD' yes
'_Cross_correlation_DD.Dipole_1_seq_ID_2' 'Cross_correlation_DD' yes
'_Cross_correlation_DD.Dipole_2_seq_ID_1' 'Cross_correlation_DD' yes
'_Cross_correlation_DD.Dipole_2_seq_ID_2' 'Cross_correlation_DD' yes
'_Theoretical_cross_correlation_DD.Dipole_1_seq_ID_1' 'Theoretical_cross_correlation_DD' yes
'_Theoretical_cross_correlation_DD.Dipole_1_seq_ID_2' 'Theoretical_cross_correlation_DD' yes
'_Theoretical_cross_correlation_DD.Dipole_2_seq_ID_1' 'Theoretical_cross_correlation_DD' yes
'_Theoretical_cross_correlation_DD.Dipole_2_seq_ID_2' 'Theoretical_cross_correlation_DD' yes
'_Cross_correlation_D_CSA.Dipole_seq_ID_1' 'Cross_correlation_D_CSA' yes
'_Cross_correlation_D_CSA.Dipole_seq_ID_2' 'Cross_correlation_D_CSA' yes
'_Cross_correlation_D_CSA.CSA_seq_ID_1' 'Cross_correlation_D_CSA' yes
'_Cross_correlation_D_CSA.CSA_seq_ID_2' 'Cross_correlation_D_CSA' yes
'_Order_param.Seq_ID' 'Order_param' yes
'_PH_titr_result.Atm_obs_seq_ID' 'PH_titr_result' yes
'_PH_titr_result.Atm_titr_seq_ID' 'PH_titr_result' yes
'_D_H_fractionation_factor.Seq_ID' 'D_H_fractionation_factor' yes
'_Binding_result.Atm_obs_seq_ID' 'Binding_result' yes
'_Deduced_secd_struct_exptl.Seq_ID_start' 'Deduced_secd_struct_exptl' yes
'_Deduced_secd_struct_exptl.Seq_ID_end' 'Deduced_secd_struct_exptl' yes
'_Deduced_secd_struct_feature.Seq_ID' 'Deduced_secd_struct_feature' yes
'_Deduced_H_bond.Heavy_atom_seq_ID_1' 'Deduced_H_bond' yes
'_Deduced_H_bond.Heavy_atom_seq_ID_2' 'Deduced_H_bond' yes
'_Deduced_H_bond.H_atom_seq_ID' 'Deduced_H_bond' yes
'_Terminal_residue.Seq_ID' 'Terminal_residue' yes
'_Rep_conf.Seq_ID' 'Rep_conf' yes
'_Angular_order_param.Seq_ID' 'Angular_order_param' yes
'_Tertiary_struct.Seq_ID' 'Tertiary_struct' yes
'_Secondary_struct.Seq_ID_start' 'Secondary_struct' yes
'_Secondary_struct.Seq_ID_end' 'Secondary_struct' yes
'_Bond_annotation.Seq_ID_1' 'Bond_annotation' yes
'_Bond_annotation.Seq_ID_2' 'Bond_annotation' yes
'_Structure_interaction.Seq_ID_1' 'Structure_interaction' yes
'_Structure_interaction.Seq_ID_2' 'Structure_interaction' yes
'_Other_struct_feature.Seq_ID' 'Other_struct_feature' yes
'_Tensor.Seq_ID' 'Tensor' yes
'_Interatomic_dist.Seq_ID_1' 'Interatomic_dist' yes
'_Interatomic_dist.Seq_ID_2' 'Interatomic_dist' yes
'_Gen_dist_constraint.Seq_ID_1' 'Gen_dist_constraint' yes
'_Gen_dist_constraint.Seq_ID_2' 'Gen_dist_constraint' yes
'_Dist_constraint.Seq_ID' 'Dist_constraint' yes
'_Floating_chirality.Seq_ID_1' 'Floating_chirality' yes
'_Floating_chirality.Seq_ID_2' 'Floating_chirality' yes
'_Torsion_angle_constraint.Seq_ID_1' 'Torsion_angle_constraint' yes
'_Torsion_angle_constraint.Seq_ID_2' 'Torsion_angle_constraint' yes
'_Torsion_angle_constraint.Seq_ID_3' 'Torsion_angle_constraint' yes
'_Torsion_angle_constraint.Seq_ID_4' 'Torsion_angle_constraint' yes
'_RDC_constraint_list.Tensor_seq_ID' 'RDC_constraint_list' yes
'_RDC_constraint.Seq_ID_1' 'RDC_constraint' yes
'_RDC_constraint.Seq_ID_2' 'RDC_constraint' yes
'_J_three_bond_constraint.Seq_ID_1' 'J_three_bond_constraint' yes
'_J_three_bond_constraint.Seq_ID_2' 'J_three_bond_constraint' yes
'_J_three_bond_constraint.Seq_ID_3' 'J_three_bond_constraint' yes
'_J_three_bond_constraint.Seq_ID_4' 'J_three_bond_constraint' yes
'_CA_CB_constraint.Seq_ID_1' 'CA_CB_constraint' yes
'_CA_CB_constraint.Seq_ID_2' 'CA_CB_constraint' yes
'_CA_CB_constraint.Seq_ID_3' 'CA_CB_constraint' yes
'_CA_CB_constraint.Seq_ID_4' 'CA_CB_constraint' yes
'_CA_CB_constraint.Seq_ID_5' 'CA_CB_constraint' yes
'_H_chem_shift_constraint.Seq_ID' 'H_chem_shift_constraint' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Bond.Seq_ID_1' '_Entity_poly_seq.Num'
'_Bond.Seq_ID_2' '_Entity_poly_seq.Num'
'_Entity_deleted_atom.Seq_ID' '_Entity_poly_seq.Num'
'_Chem_comp_assembly.Seq_ID' '_Entity_poly_seq.Num'
'_PDBX_poly_seq_scheme.Seq_ID' '_Entity_poly_seq.Num'
'_Atom.Seq_ID' '_Entity_poly_seq.Num'
'_Atom.PDB_seq_ID' '_Entity_poly_seq.Num'
'_Angle.Seq_ID_1' '_Entity_poly_seq.Num'
'_Angle.Seq_ID_2' '_Entity_poly_seq.Num'
'_Angle.Seq_ID_3' '_Entity_poly_seq.Num'
'_Torsion_angle.Seq_ID_1' '_Entity_poly_seq.Num'
'_Torsion_angle.Seq_ID_2' '_Entity_poly_seq.Num'
'_Torsion_angle.Seq_ID_3' '_Entity_poly_seq.Num'
'_Torsion_angle.Seq_ID_4' '_Entity_poly_seq.Num'
'_Assembly_segment.Seq_ID' '_Entity_poly_seq.Num'
'_Author_annotation.Seq_ID' '_Entity_poly_seq.Num'
'_Author_annotation.Seq_ID_start' '_Entity_poly_seq.Num'
'_Author_annotation.Seq_ID_end' '_Entity_poly_seq.Num'
'_Entity_chimera_segment.Seq_ID_begin' '_Entity_poly_seq.Num'
'_Entity_chimera_segment.Seq_ID_end' '_Entity_poly_seq.Num'
'_Sample_component_atom_isotope.Seq_ID' '_Entity_poly_seq.Num'
'_Atom_chem_shift.Seq_ID' '_Entity_poly_seq.Num'
'_Theoretical_chem_shift.Seq_ID' '_Entity_poly_seq.Num'
'_Coupling_constant.Seq_ID_1' '_Entity_poly_seq.Num'
'_Coupling_constant.Seq_ID_2' '_Entity_poly_seq.Num'
'_Theoretical_coupling_constant.Seq_ID_1' '_Entity_poly_seq.Num'
'_Theoretical_coupling_constant.Seq_ID_2' '_Entity_poly_seq.Num'
'_Peak_row_format.Seq_ID_1' '_Entity_poly_seq.Num'
'_Peak_row_format.Seq_ID_2' '_Entity_poly_seq.Num'
'_Peak_row_format.Seq_ID_3' '_Entity_poly_seq.Num'
'_Peak_row_format.Seq_ID_4' '_Entity_poly_seq.Num'
'_Peak_row_format.Seq_ID_5' '_Entity_poly_seq.Num'
'_Isotope_effect.Seq_ID' '_Entity_poly_seq.Num'
'_Isotope_label_pattern.Seq_ID' '_Entity_poly_seq.Num'
'_Chem_shift_perturbation.Seq_ID' '_Entity_poly_seq.Num'
'_CS_anisotropy.Seq_ID' '_Entity_poly_seq.Num'
'_RDC.Seq_ID_1' '_Entity_poly_seq.Num'
'_RDC.Seq_ID_2' '_Entity_poly_seq.Num'
'_Dipolar_coupling.Seq_ID_1' '_Entity_poly_seq.Num'
'_Dipolar_coupling.Seq_ID_2' '_Entity_poly_seq.Num'
'_Spectral_density.Seq_ID' '_Entity_poly_seq.Num'
'_Other_data.Seq_ID' '_Entity_poly_seq.Num'
'_Chemical_rate.Seq_ID' '_Entity_poly_seq.Num'
'_H_exch_rate.Seq_ID' '_Entity_poly_seq.Num'
'_H_exch_protection_factor.Seq_ID' '_Entity_poly_seq.Num'
'_Homonucl_NOE.Seq_ID_1' '_Entity_poly_seq.Num'
'_Homonucl_NOE.Seq_ID_2' '_Entity_poly_seq.Num'
'_Heteronucl_NOE.Seq_ID_1' '_Entity_poly_seq.Num'
'_Heteronucl_NOE.Seq_ID_2' '_Entity_poly_seq.Num'
'_Theoretical_heteronucl_NOE.Seq_ID_1' '_Entity_poly_seq.Num'
'_Theoretical_heteronucl_NOE.Seq_ID_2' '_Entity_poly_seq.Num'
'_T1.Seq_ID' '_Entity_poly_seq.Num'
'_Theoretical_T1.Seq_ID' '_Entity_poly_seq.Num'
'_T1rho.Seq_ID' '_Entity_poly_seq.Num'
'_T2.Seq_ID' '_Entity_poly_seq.Num'
'_Theoretical_T2.Seq_ID' '_Entity_poly_seq.Num'
'_Auto_relaxation.Seq_ID' '_Entity_poly_seq.Num'
'_Theoretical_auto_relaxation.Seq_ID' '_Entity_poly_seq.Num'
'_Dipole_dipole_relax.Seq_ID_1' '_Entity_poly_seq.Num'
'_Dipole_dipole_relax.Seq_ID_2' '_Entity_poly_seq.Num'
'_Cross_correlation_DD.Dipole_1_seq_ID_1' '_Entity_poly_seq.Num'
'_Cross_correlation_DD.Dipole_1_seq_ID_2' '_Entity_poly_seq.Num'
'_Cross_correlation_DD.Dipole_2_seq_ID_1' '_Entity_poly_seq.Num'
'_Cross_correlation_DD.Dipole_2_seq_ID_2' '_Entity_poly_seq.Num'
'_Theoretical_cross_correlation_DD.Dipole_1_seq_ID_1' '_Entity_poly_seq.Num'
'_Theoretical_cross_correlation_DD.Dipole_1_seq_ID_2' '_Entity_poly_seq.Num'
'_Theoretical_cross_correlation_DD.Dipole_2_seq_ID_1' '_Entity_poly_seq.Num'
'_Theoretical_cross_correlation_DD.Dipole_2_seq_ID_2' '_Entity_poly_seq.Num'
'_Cross_correlation_D_CSA.Dipole_seq_ID_1' '_Entity_poly_seq.Num'
'_Cross_correlation_D_CSA.Dipole_seq_ID_2' '_Entity_poly_seq.Num'
'_Cross_correlation_D_CSA.CSA_seq_ID_1' '_Entity_poly_seq.Num'
'_Cross_correlation_D_CSA.CSA_seq_ID_2' '_Entity_poly_seq.Num'
'_Order_param.Seq_ID' '_Entity_poly_seq.Num'
'_PH_titr_result.Atm_obs_seq_ID' '_Entity_poly_seq.Num'
'_PH_titr_result.Atm_titr_seq_ID' '_Entity_poly_seq.Num'
'_D_H_fractionation_factor.Seq_ID' '_Entity_poly_seq.Num'
'_Binding_result.Atm_obs_seq_ID' '_Entity_poly_seq.Num'
'_Deduced_secd_struct_exptl.Seq_ID_start' '_Entity_poly_seq.Num'
'_Deduced_secd_struct_exptl.Seq_ID_end' '_Entity_poly_seq.Num'
'_Deduced_secd_struct_feature.Seq_ID' '_Entity_poly_seq.Num'
'_Deduced_H_bond.Heavy_atom_seq_ID_1' '_Entity_poly_seq.Num'
'_Deduced_H_bond.Heavy_atom_seq_ID_2' '_Entity_poly_seq.Num'
'_Deduced_H_bond.H_atom_seq_ID' '_Entity_poly_seq.Num'
'_Terminal_residue.Seq_ID' '_Entity_poly_seq.Num'
'_Rep_conf.Seq_ID' '_Entity_poly_seq.Num'
'_Angular_order_param.Seq_ID' '_Entity_poly_seq.Num'
'_Tertiary_struct.Seq_ID' '_Entity_poly_seq.Num'
'_Secondary_struct.Seq_ID_start' '_Entity_poly_seq.Num'
'_Secondary_struct.Seq_ID_end' '_Entity_poly_seq.Num'
'_Bond_annotation.Seq_ID_1' '_Entity_poly_seq.Num'
'_Bond_annotation.Seq_ID_2' '_Entity_poly_seq.Num'
'_Structure_interaction.Seq_ID_1' '_Entity_poly_seq.Num'
'_Structure_interaction.Seq_ID_2' '_Entity_poly_seq.Num'
'_Other_struct_feature.Seq_ID' '_Entity_poly_seq.Num'
'_Tensor.Seq_ID' '_Entity_poly_seq.Num'
'_Interatomic_dist.Seq_ID_1' '_Entity_poly_seq.Num'
'_Interatomic_dist.Seq_ID_2' '_Entity_poly_seq.Num'
'_Gen_dist_constraint.Seq_ID_1' '_Entity_poly_seq.Num'
'_Gen_dist_constraint.Seq_ID_2' '_Entity_poly_seq.Num'
'_Dist_constraint.Seq_ID' '_Entity_poly_seq.Num'
'_Floating_chirality.Seq_ID_1' '_Entity_poly_seq.Num'
'_Floating_chirality.Seq_ID_2' '_Entity_poly_seq.Num'
'_Torsion_angle_constraint.Seq_ID_1' '_Entity_poly_seq.Num'
'_Torsion_angle_constraint.Seq_ID_2' '_Entity_poly_seq.Num'
'_Torsion_angle_constraint.Seq_ID_3' '_Entity_poly_seq.Num'
'_Torsion_angle_constraint.Seq_ID_4' '_Entity_poly_seq.Num'
'_RDC_constraint_list.Tensor_seq_ID' '_Entity_poly_seq.Num'
'_RDC_constraint.Seq_ID_1' '_Entity_poly_seq.Num'
'_RDC_constraint.Seq_ID_2' '_Entity_poly_seq.Num'
'_J_three_bond_constraint.Seq_ID_1' '_Entity_poly_seq.Num'
'_J_three_bond_constraint.Seq_ID_2' '_Entity_poly_seq.Num'
'_J_three_bond_constraint.Seq_ID_3' '_Entity_poly_seq.Num'
'_J_three_bond_constraint.Seq_ID_4' '_Entity_poly_seq.Num'
'_CA_CB_constraint.Seq_ID_1' '_Entity_poly_seq.Num'
'_CA_CB_constraint.Seq_ID_2' '_Entity_poly_seq.Num'
'_CA_CB_constraint.Seq_ID_3' '_Entity_poly_seq.Num'
'_CA_CB_constraint.Seq_ID_4' '_Entity_poly_seq.Num'
'_CA_CB_constraint.Seq_ID_5' '_Entity_poly_seq.Num'
'_H_chem_shift_constraint.Seq_ID' '_Entity_poly_seq.Num'
stop_
_item_type.code 'int'
save_
save__Entity_poly_seq.Comp_index_ID
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Entity_poly_seq.Comp_index_ID'
_item.category_id 'Entity_poly_seq'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Entity_poly_seq.Sf_ID
_item_description.description
;
Pointer to '_Entity.Sf_ID'
;
_item.name '_Entity_poly_seq.Sf_ID'
_item.category_id 'Entity_poly_seq'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Entity_poly_seq.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Entity_poly_seq.Entry_ID'
_item.category_id 'Entity_poly_seq'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Entity_poly_seq.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Entity_poly_seq.Entity_ID'
_item.category_id 'Entity_poly_seq'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Entity_chimera_segment
_category.description
;
Items in the entity_chimera_segment category describe the beginning and ending points of the two segments of a biopolymer that form the hybrid biopolymer.
;
_category.id 'Entity_chimera_segment'
_category.mandatory_code yes
loop_
_category_key.name
'_Entity_chimera_segment.ID'
'_Entity_chimera_segment.Entry_ID'
'_Entity_chimera_segment.Entity_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'entity'
stop_
save_
save__Entity_chimera_segment.ID
_item_description.description
;
The value of '_Entity_chimera_segment.ID' must uniquely identify a record
in the Entity_fragment list.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Entity_chimera_segment.ID' 'Entity_chimera_segment' yes
'_Entity_db_link.Chimera_segment_ID' 'Entity_db_link' yes
'_Entity_natural_src.Entity_chimera_segment_ID' 'Entity_natural_src' yes
'_Natural_source_db.Entity_chimera_segment_ID' 'Natural_source_db' yes
'_Entity_experimental_src.Entity_chimera_segment_ID' 'Entity_experimental_src' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Entity_db_link.Chimera_segment_ID' '_Entity_chimera_segment.ID'
'_Entity_natural_src.Entity_chimera_segment_ID' '_Entity_chimera_segment.ID'
'_Natural_source_db.Entity_chimera_segment_ID' '_Entity_chimera_segment.ID'
'_Entity_experimental_src.Entity_chimera_segment_ID' '_Entity_chimera_segment.ID'
stop_
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Entity_chimera_segment.Comp_index_ID_begin
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Entity_chimera_segment.Comp_index_ID_begin'
_item.category_id 'Entity_chimera_segment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Entity_chimera_segment.Comp_index_ID_end
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Entity_chimera_segment.Comp_index_ID_end'
_item.category_id 'Entity_chimera_segment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Entity_chimera_segment.Seq_ID_begin
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Entity_chimera_segment.Seq_ID_begin'
_item.category_id 'Entity_chimera_segment'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
25
;
stop_
save_
save__Entity_chimera_segment.Seq_ID_end
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Entity_chimera_segment.Seq_ID_end'
_item.category_id 'Entity_chimera_segment'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
78
;
stop_
save_
save__Entity_chimera_segment.Details
_item_description.description
;
Text providing additional information about the fragment from the molecular
entity.
;
_item.name '_Entity_chimera_segment.Details'
_item.category_id 'Entity_chimera_segment'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Entity_chimera_segment.Sf_ID
_item_description.description
;
Pointer to '_Entity.Sf_ID'
;
_item.name '_Entity_chimera_segment.Sf_ID'
_item.category_id 'Entity_chimera_segment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Entity_chimera_segment.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Entity_chimera_segment.Entry_ID'
_item.category_id 'Entity_chimera_segment'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Entity_chimera_segment.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Entity_chimera_segment.Entity_ID'
_item.category_id 'Entity_chimera_segment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Entity_comp_index_alt
_category.description
;
Items in the entity_comp_index_alt category define an alternate residue numbering scheme for the an entity.
;
_category.id 'Entity_comp_index_alt'
_category.mandatory_code yes
loop_
_category_key.name
'_Entity_comp_index_alt.Entity_comp_index_ID'
'_Entity_comp_index_alt.Comp_ID'
'_Entity_comp_index_alt.Entry_ID'
'_Entity_comp_index_alt.Entity_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'entity'
stop_
save_
save__Entity_comp_index_alt.Entity_comp_index_ID
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Entity_comp_index_alt.Entity_comp_index_ID'
_item.category_id 'Entity_comp_index_alt'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
35
;
stop_
save_
save__Entity_comp_index_alt.Auth_seq_ID
_item_description.description
;
Author supplied sequence number identifying the position in the sequence
of the polymer where the alternate residue or chemical compound is located.
;
_item.name '_Entity_comp_index_alt.Auth_seq_ID'
_item.category_id 'Entity_comp_index_alt'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
27
;
stop_
save_
save__Entity_comp_index_alt.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Entity_comp_index_alt.Comp_ID'
_item.category_id 'Entity_comp_index_alt'
_item.mandatory_code yes
_item_type.code 'code'
loop_
_item_examples.case
;
ALA
;
stop_
save_
save__Entity_comp_index_alt.Comp_label
_item_description.description
;
Pointer to a saveframe of the category chem_comp.
;
_item.name '_Entity_comp_index_alt.Comp_label'
_item.category_id 'Entity_comp_index_alt'
_item.mandatory_code yes
_item_type.code 'framecode'
loop_
_item_examples.case
;
ALA
;
stop_
save_
save__Entity_comp_index_alt.Sf_ID
_item_description.description
;
Pointer to '_Entity.Sf_ID'
;
_item.name '_Entity_comp_index_alt.Sf_ID'
_item.category_id 'Entity_comp_index_alt'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Entity_comp_index_alt.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Entity_comp_index_alt.Entry_ID'
_item.category_id 'Entity_comp_index_alt'
_item.mandatory_code yes
_item_type.code 'code'
loop_
_item_examples.case
;
6021
;
stop_
save_
save__Entity_comp_index_alt.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Entity_comp_index_alt.Entity_ID'
_item.category_id 'Entity_comp_index_alt'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save_Entity_atom_list
_category.description
;
NOT AVAILABLE
;
_category.id 'Entity_atom_list'
_category.mandatory_code yes
loop_
_category_key.name
'_Entity_atom_list.ID'
'_Entity_atom_list.Entry_ID'
'_Entity_atom_list.Entity_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'entity'
stop_
save_
save__Entity_atom_list.ID
_item_description.description
;
The value of '_Entity_atom_list.ID' must uniquely identify an atom in the
entity.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Entity_atom_list.ID' 'Entity_atom_list' yes
'_Entity_deleted_atom.Entity_atom_list_ID' 'Entity_deleted_atom' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Entity_deleted_atom.Entity_atom_list_ID' '_Entity_atom_list.ID'
stop_
_item_type.code 'int'
save_
save__Entity_atom_list.Comp_index_ID
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Entity_atom_list.Comp_index_ID'
_item.category_id 'Entity_atom_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Entity_atom_list.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Entity_atom_list.Comp_ID'
_item.category_id 'Entity_atom_list'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Entity_atom_list.Atom_ID
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Entity_atom_list.Atom_ID'
_item.category_id 'Entity_atom_list'
_item.mandatory_code no
_item_type.code 'atcode'
save_
save__Entity_atom_list.Sf_ID
_item_description.description
;
Pointer to '_Entity.Sf_ID'
;
_item.name '_Entity_atom_list.Sf_ID'
_item.category_id 'Entity_atom_list'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Entity_atom_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Entity_atom_list.Entry_ID'
_item.category_id 'Entity_atom_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Entity_atom_list.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Entity_atom_list.Entity_ID'
_item.category_id 'Entity_atom_list'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Entity_chem_comp_deleted_atom
_category.description
;
NOT AVAILABLE
;
_category.id 'Entity_chem_comp_deleted_atom'
_category.mandatory_code yes
loop_
_category_key.name
'_Entity_chem_comp_deleted_atom.Comp_index_ID'
'_Entity_chem_comp_deleted_atom.Atom_ID'
'_Entity_chem_comp_deleted_atom.Entry_ID'
'_Entity_chem_comp_deleted_atom.Entity_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'entity'
stop_
save_
save__Entity_chem_comp_deleted_atom.Comp_index_ID
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Entity_chem_comp_deleted_atom.Comp_index_ID'
_item.category_id 'Entity_chem_comp_deleted_atom'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Entity_chem_comp_deleted_atom.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Entity_chem_comp_deleted_atom.Comp_ID'
_item.category_id 'Entity_chem_comp_deleted_atom'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Entity_chem_comp_deleted_atom.Atom_ID
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Entity_chem_comp_deleted_atom.Atom_ID'
_item.category_id 'Entity_chem_comp_deleted_atom'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Entity_chem_comp_deleted_atom.Sf_ID
_item_description.description
;
Pointer to '_Entity.Sf_ID'
;
_item.name '_Entity_chem_comp_deleted_atom.Sf_ID'
_item.category_id 'Entity_chem_comp_deleted_atom'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Entity_chem_comp_deleted_atom.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Entity_chem_comp_deleted_atom.Entry_ID'
_item.category_id 'Entity_chem_comp_deleted_atom'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Entity_chem_comp_deleted_atom.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Entity_chem_comp_deleted_atom.Entity_ID'
_item.category_id 'Entity_chem_comp_deleted_atom'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Entity_bond
_category.description
;
Items in the entity_bond category define chemical bonds that are unique to the entity.
;
_category.id 'Entity_bond'
_category.mandatory_code yes
loop_
_category_key.name
'_Entity_bond.ID'
'_Entity_bond.Entry_ID'
'_Entity_bond.Entity_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'entity'
stop_
save_
save__Entity_bond.ID
_item_description.description
;
The value of _Entity_bond.id must uniquely identify a record in the Entity_bond
list.
;
_item.name '_Entity_bond.ID'
_item.category_id 'Entity_bond'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Entity_bond.Type
_item_description.description
;
A common chemical bond descriptive name.
;
_item.name '_Entity_bond.Type'
_item.category_id 'Entity_bond'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
amide ?
covalent ?
directed ?
disulfide ?
ester ?
ether ?
hydrogen ?
'metal coordination' ?
peptide ?
thioether ?
oxime ?
thioester ?
phosphoester ?
phosphodiester ?
diselenide ?
na ?
stop_
save_
save__Entity_bond.Value_order
_item_description.description
;
The value that should be taken as the target for the chemical bond associated
with the specified atoms expressed as a bond order.
;
_item.name '_Entity_bond.Value_order'
_item.category_id 'Entity_bond'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag yes
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
sing 'single bond'
doub 'double bond'
trip 'triple bond'
quad 'quadruple bond'
arom 'aromatic bond'
poly 'polymeric bond'
delo 'delocalized double bond'
pi 'pi bond'
directed 'N ->O'
stop_
save_
save__Entity_bond.Comp_index_ID_1
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Entity_bond.Comp_index_ID_1'
_item.category_id 'Entity_bond'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Entity_bond.Comp_ID_1
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Entity_bond.Comp_ID_1'
_item.category_id 'Entity_bond'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Entity_bond.Atom_ID_1
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Entity_bond.Atom_ID_1'
_item.category_id 'Entity_bond'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Entity_bond.Comp_index_ID_2
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Entity_bond.Comp_index_ID_2'
_item.category_id 'Entity_bond'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Entity_bond.Comp_ID_2
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Entity_bond.Comp_ID_2'
_item.category_id 'Entity_bond'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Entity_bond.Atom_ID_2
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Entity_bond.Atom_ID_2'
_item.category_id 'Entity_bond'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Entity_bond.Details
_item_description.description
;
A text description of the bond.
;
_item.name '_Entity_bond.Details'
_item.category_id 'Entity_bond'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Entity_bond.Sf_ID
_item_description.description
;
Pointer to '_Entity.Sf_ID'
;
_item.name '_Entity_bond.Sf_ID'
_item.category_id 'Entity_bond'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Entity_bond.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Entity_bond.Entry_ID'
_item.category_id 'Entity_bond'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Entity_bond.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Entity_bond.Entity_ID'
_item.category_id 'Entity_bond'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Entity_citation
_category.description
;
Items in the entity_citation category provide pointers to citations save frames where citations that describe the entity are defined.
;
_category.id 'Entity_citation'
_category.mandatory_code yes
loop_
_category_key.name
'_Entity_citation.Citation_ID'
'_Entity_citation.Entry_ID'
'_Entity_citation.Entity_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'entity'
stop_
save_
save__Entity_citation.Citation_ID
_item_description.description
;
Pointer to '_Citation.ID'
;
_item.name '_Entity_citation.Citation_ID'
_item.category_id 'Entity_citation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Entity_citation.Citation_label
_item_description.description
;
Pointer to a saveframe of the category citation.
;
_item.name '_Entity_citation.Citation_label'
_item.category_id 'Entity_citation'
_item.mandatory_code yes
_item_type.code 'framecode'
loop_
_item_examples.case
;
citation 1
;
stop_
save_
save__Entity_citation.Sf_ID
_item_description.description
;
Pointer to '_Entity.Sf_ID'
;
_item.name '_Entity_citation.Sf_ID'
_item.category_id 'Entity_citation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Entity_citation.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Entity_citation.Entry_ID'
_item.category_id 'Entity_citation'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Entity_citation.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Entity_citation.Entity_ID'
_item.category_id 'Entity_citation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Entity_natural_src_list
_category.description
;
Items in the entity_natural_src_list category define an entity natural source save frame.
;
_category.id 'Entity_natural_src_list'
_category.mandatory_code yes
loop_
_category_key.name
'_Entity_natural_src_list.Entry_ID'
'_Entity_natural_src_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'natural_source'
stop_
save_
save__Entity_natural_src_list.Sf_category
_item_description.description
;
Category assigned to the information in the saveframe.
;
_item.name '_Entity_natural_src_list.Sf_category'
_item.category_id 'Entity_natural_src_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Entity_natural_src_list.Sf_framecode
_item_description.description
;
Framecode for the save frame where the natural sources for each entity
are listed.
;
_item.name '_Entity_natural_src_list.Sf_framecode'
_item.category_id 'Entity_natural_src_list'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Entity_natural_src_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'.
;
_item.name '_Entity_natural_src_list.Entry_ID'
_item.category_id 'Entity_natural_src_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Entity_natural_src_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Entity_natural_src_list.Sf_ID' 'Entity_natural_src_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Entity_natural_src_list.ID
_item_description.description
;
An integer value that is the unique identifier for saveframes of the type
'natural_source'.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Entity_natural_src_list.ID' 'Entity_natural_src_list' yes
'_Entity_natural_src.Entity_natural_src_list_ID' 'Entity_natural_src' yes
'_Natural_source_db.Entity_natural_src_list_ID' 'Natural_source_db' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Entity_natural_src.Entity_natural_src_list_ID' '_Entity_natural_src_list.ID'
'_Natural_source_db.Entity_natural_src_list_ID' '_Entity_natural_src_list.ID'
stop_
_item_type.code 'int'
save_
save_Entity_natural_src
_category.description
;
Items in the entity_natural_src category describe the organism, virus, or other naturally occurring object that is the original source for a molecular entity or a major portion of a molecular entity.
;
_category.id 'Entity_natural_src'
_category.mandatory_code yes
loop_
_category_key.name
'_Entity_natural_src.ID'
'_Entity_natural_src.Entry_ID'
'_Entity_natural_src.Entity_natural_src_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'natural_source'
stop_
save_
save__Entity_natural_src.ID
_item_description.description
;
An integer value that uniquely identifies the natural source provided.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Entity_natural_src.ID' 'Entity_natural_src' yes
'_Natural_source_db.Entity_natural_src_ID' 'Natural_source_db' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Natural_source_db.Entity_natural_src_ID' '_Entity_natural_src.ID'
stop_
_item_type.code 'int'
save_
save__Entity_natural_src.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Entity_natural_src.Entity_ID'
_item.category_id 'Entity_natural_src'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Entity_natural_src.Entity_label
_item_description.description
;
Pointer to a saveframe of the category 'entity.' This is the label assigned
to the molecular entity by the author when completing the molecular entity
portion of the deposition.
;
_item.name '_Entity_natural_src.Entity_label'
_item.category_id 'Entity_natural_src'
_item.mandatory_code yes
_item_type.code 'framecode'
loop_
_item_examples.case
;
lysozyme
;
stop_
save_
save__Entity_natural_src.Entity_chimera_segment_ID
_item_description.description
;
Pointer to '_Entity_chimera_segment.ID'
;
_item.name '_Entity_natural_src.Entity_chimera_segment_ID'
_item.category_id 'Entity_natural_src'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Entity_natural_src.NCBI_taxonomy_ID
_item_description.description
;
NCBI taxonomy ID
;
_item.name '_Entity_natural_src.NCBI_taxonomy_ID'
_item.category_id 'Entity_natural_src'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
9606
;
stop_
save_
save__Entity_natural_src.Type
_item_description.description
;
The general type of natural source for the entity or an indication if no
natural source or multiple natural sources.
;
_item.name '_Entity_natural_src.Type'
_item.category_id 'Entity_natural_src'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
_item_default.value 'organism'
loop_
_item_enumeration.value
_item_enumeration.detail
organism ?
virus ?
plasmid ?
cosmid ?
'multiple natural sources' ?
'no natural source' ?
'not applicable' ?
stop_
loop_
_item_examples.case
;
organism
;
stop_
save_
save__Entity_natural_src.Common
_item_description.description
;
The molecular entity or biopolymer is common to more than one natural source.
;
_item.name '_Entity_natural_src.Common'
_item.category_id 'Entity_natural_src'
_item.mandatory_code no
_item_type.code 'yes_no'
save_
save__Entity_natural_src.Organism_name_scientific
_item_description.description
;
Scientific name for the organism. Usually a combination of the genus and
species for the organism.
;
_item.name '_Entity_natural_src.Organism_name_scientific'
_item.category_id 'Entity_natural_src'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
'Homo sapiens' ?
'Escherichia coli' ?
'Mus musculus' ?
'Rattus norvegicus' ?
'Saccharomyces cerevisiae' ?
'Bos taurus' ?
'Bos primigenius' ?
'Gallus gallus' ?
'Maleagris gallopavo' ?
'Drosophila melanogaster' ?
'Bacillus subtilis' ?
'Arabidopsis thaliana' ?
'Staphylococcus aureus' ?
'Oryctolagus cuniculus' ?
'Clostridium pasteurianum' ?
'Equus caballus' ?
'Pseudomonas aeruginosa' ?
'Thermotoga maritima' ?
'Thermus thermophilus' ?
'Methanobacterium thermoautotrophicum' ?
'Xenopus laevis' ?
'Amaranthus caudatus' ?
'Anabaena variabilis' ?
'Anemonia sulcata' ?
'Apis mellifera' ?
'Aquifex aeolicus' ?
'Arachis hypogea' ?
'Azotobacter vinelandii' ?
'Bacillus amyloliquefaciens' ?
'Bacillus circulans' ?
'Bacillus pasteurii' ?
'Bacillus stearothermophilus' ?
'Bombyx mori' ?
'Borrelia burgdorferi' ?
'Bungarus multicinctus' ?
'Caenorhabditis elegans' ?
'Canis familiaris' ?
'Centruroides noxius' ?
'Chlamydomonas reinhardtii' ?
'Conus geographus' ?
'Conus imperialis' ?
'Conus purpurascens' ?
'Cricetulus griseus' ?
'Cucurbita maxima' ?
'Desulfovibrio gigas' ?
'Desulfovibrio vulgaris' ?
'Enterococcus faecalis' ?
'Glycera dibranchiata' ?
'Hadronyche versuta' ?
'Haemophilus influenzae' ?
'Halobacterium halobium' ?
'Hirudo medicinalis' ?
HIV ?
'Hordeum vulgare' ?
'Hydrogenobacter thermophilus' ?
'Lactobacillus casei' ?
'Lactococcus lactis' ?
'Leiurus quinquestriatus' ?
'Lentivirus human immunodeficiency virus' ?
'Methanococcus jannaschii' ?
'Methanococcus thermolithotrophicus' ?
'Methanothermobacter thermautotrophicus' ?
Morbillivirus ?
'Mycobacterium tuberculosis' ?
'Naja oxiana' ?
'Neisseria meningitidis' ?
'Neurospora crassa' ?
'Opisthacanthus madagascariensis' ?
'Oryza sativa' ?
'Ovis aries' ?
'Pandinus imperator' ?
'Paracoccus denitrificans' ?
'Physeter catodon' ?
'Pisum sativum' ?
'Pseudomonas putida' ?
'Pyrococcus furiosus' ?
'Rana catesbeiana' ?
'Rhodobacter sphaeroides' ?
'Rhodospirillum rubrum' ?
'Salmonella typhimurium' ?
'Schizosaccharomyces pombe' ?
'Selenocosmia hainana' ?
'Solanum tuberosum' ?
'Streptomyces carzinostaticus' ?
'Sulfolobus solfataricus' ?
'Sus scrofa' ?
'Thermoplasma acidophilum' ?
'Thermosynechococcus elongatus' ?
'Trichoderma reesei' ?
stop_
loop_
_item_examples.case
;
Homo sapiens
;
stop_
save_
save__Entity_natural_src.Organism_name_common
_item_description.description
;
Common name used for the biological organism.
;
_item.name '_Entity_natural_src.Organism_name_common'
_item.category_id 'Entity_natural_src'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
baker's yeast
;
stop_
save_
save__Entity_natural_src.Organism_acronym
_item_description.description
;
A common acronym used to identify the organism.
;
_item.name '_Entity_natural_src.Organism_acronym'
_item.category_id 'Entity_natural_src'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Entity_natural_src.ICTVdb_decimal_code
_item_description.description
;
ICTV database decimal code for a virus
;
_item.name '_Entity_natural_src.ICTVdb_decimal_code'
_item.category_id 'Entity_natural_src'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Entity_natural_src.Superkingdom
_item_description.description
;
Scientific superkingdom classification for an organism as defined by NCBI
taxonomists.
;
_item.name '_Entity_natural_src.Superkingdom'
_item.category_id 'Entity_natural_src'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag yes
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
Archaea ?
Bacteria prokaryotes
Eukaryota ?
Viroid ?
Viruses ?
Other ?
Unclassified ?
stop_
loop_
_item_examples.case
;
Eukaryota
;
stop_
save_
save__Entity_natural_src.Kingdom
_item_description.description
;
Kingdom classifications for an organism as defined by NCBI taxonomists.
;
_item.name '_Entity_natural_src.Kingdom'
_item.category_id 'Entity_natural_src'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag yes
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
Metazoa ?
Fungi ?
Viridiplantae ?
Protista ?
'Not applicable' ?
stop_
loop_
_item_examples.case
;
Metazoa
;
stop_
save_
save__Entity_natural_src.Genus
_item_description.description
;
Genus for the natural organism
;
_item.name '_Entity_natural_src.Genus'
_item.category_id 'Entity_natural_src'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
Saccharomyces
;
stop_
save_
save__Entity_natural_src.Species
_item_description.description
;
Scientific name for the species of the organism as defined by NCBI taxonomists
whenever possible.
;
_item.name '_Entity_natural_src.Species'
_item.category_id 'Entity_natural_src'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
cerevisiae
;
stop_
save_
save__Entity_natural_src.Strain
_item_description.description
;
The scientific name for the strain of an organism.
;
_item.name '_Entity_natural_src.Strain'
_item.category_id 'Entity_natural_src'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
gm3c2; BH10 isolate
;
stop_
save_
save__Entity_natural_src.Variant
_item_description.description
;
Name used to classify the variant of an organism.
;
_item.name '_Entity_natural_src.Variant'
_item.category_id 'Entity_natural_src'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
BRU isolate
;
stop_
save_
save__Entity_natural_src.Subvariant
_item_description.description
;
Name used to define a subvariant of an organism.
;
_item.name '_Entity_natural_src.Subvariant'
_item.category_id 'Entity_natural_src'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Entity_natural_src.Organ
_item_description.description
;
The organ of a higher organism where the biopolymer is found in nature.
;
_item.name '_Entity_natural_src.Organ'
_item.category_id 'Entity_natural_src'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
brain ?
heart ?
intestine ?
kidney ?
liver ?
lung ?
pancreas ?
skin ?
testicle ?
leaf ?
'venom gland' ?
'oral mucosa submandibular-sublingual glands' ?
'salivary glands' ?
oocyte ?
breast ?
stomach ?
'electric organ' ?
eye ?
ileum ?
'small intestine' ?
seed ?
blood ?
duodendum ?
jejunum ?
vulva ?
hepatopancreas ?
placenta ?
'skeletal muscle' ?
aorta ?
telson ?
ubiquitous ?
'aciniform gland' ?
endoskeleton ?
heamolymph ?
'mucous epithelium' ?
'cardiac skeletal muscle' ?
'seminal vesicles' ?
antennae ?
fruit ?
thymus ?
'egg white' ?
na ?
stop_
loop_
_item_examples.case
;
pancreas
;
stop_
save_
save__Entity_natural_src.Tissue
_item_description.description
;
The tissue from an organism that is the natural or experimental source
of the molecule.
;
_item.name '_Entity_natural_src.Tissue'
_item.category_id 'Entity_natural_src'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
skin ?
stop_
loop_
_item_examples.case
;
muscle
;
stop_
save_
save__Entity_natural_src.Tissue_fraction
_item_description.description
;
The fraction of the tissue that was used as the source of the molecular entity.
;
_item.name '_Entity_natural_src.Tissue_fraction'
_item.category_id 'Entity_natural_src'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Entity_natural_src.Cell_line
_item_description.description
;
Name the specific line of cells used in the experiment.
;
_item.name '_Entity_natural_src.Cell_line'
_item.category_id 'Entity_natural_src'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
4-4-20 murine-murine hybridoma
;
stop_
save_
save__Entity_natural_src.Cell_type
_item_description.description
;
Identify the particular kind of cell.
;
_item.name '_Entity_natural_src.Cell_type'
_item.category_id 'Entity_natural_src'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
B-lymphocyte
;
stop_
save_
save__Entity_natural_src.ATCC_number
_item_description.description
;
Organism culture number defined in the American Type Culture Collection.
;
_item.name '_Entity_natural_src.ATCC_number'
_item.category_id 'Entity_natural_src'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
27355
;
stop_
save_
save__Entity_natural_src.Organelle
_item_description.description
;
Organized structure within a cell.
;
_item.name '_Entity_natural_src.Organelle'
_item.category_id 'Entity_natural_src'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
chloroplast ?
'endoplasmic reticulum' ?
'golgi apparatus' ?
mitochondria ?
nucleus ?
vacuole ?
acrosome ?
autophagosome ?
centriole ?
cilium ?
'eyespot apparatus' ?
glycosome ?
glyoxysome ?
hydrogenosome ?
lysosome ?
melanosome ?
mitosome ?
myofibril ?
nucleolus ?
parenthesome ?
peroxisome ?
proteasome ?
ribosome ?
vesicle ?
cytosol ?
cytoskeleton ?
'endomembrane system' ?
nucleosome ?
microtubule ?
'cell membrane' ?
stop_
loop_
_item_examples.case
;
mitochondria
;
stop_
save_
save__Entity_natural_src.Cellular_location
_item_description.description
;
The cellular location where the molecular entity is found with in the natural
source for the molecular entity.
;
_item.name '_Entity_natural_src.Cellular_location'
_item.category_id 'Entity_natural_src'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
cytoplasm
;
stop_
save_
save__Entity_natural_src.Fragment
_item_description.description
;
A domain or fragment of the molecule.
;
_item.name '_Entity_natural_src.Fragment'
_item.category_id 'Entity_natural_src'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Entity_natural_src.Fraction
_item_description.description
;
Indicate cellular location here such as cytoplasm periplasm extracellular etc.
;
_item.name '_Entity_natural_src.Fraction'
_item.category_id 'Entity_natural_src'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
cytoplasm
;
stop_
save_
save__Entity_natural_src.Secretion
_item_description.description
;
If the molecule was isolated from a particular secretion such as saliva
urine or venom this is stated here.
;
_item.name '_Entity_natural_src.Secretion'
_item.category_id 'Entity_natural_src'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
saliva ?
semen ?
'vaginal fluid' ?
venom ?
'hen egg white' ?
'sensillum lymph' ?
milk ?
blood ?
dermal ?
urine ?
extracellular ?
cement ?
stop_
loop_
_item_examples.case
;
venom
;
stop_
save_
save__Entity_natural_src.Plasmid
_item_description.description
;
The name for a plasmid that naturally contains the gene for the biopolymer.
;
_item.name '_Entity_natural_src.Plasmid'
_item.category_id 'Entity_natural_src'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
PPED5-399
;
stop_
save_
save__Entity_natural_src.Plasmid_details
_item_description.description
;
Text details describing the plasmid that is the natural source for the
molecular entity.
;
_item.name '_Entity_natural_src.Plasmid_details'
_item.category_id 'Entity_natural_src'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Entity_natural_src.Gene_mnemonic
_item_description.description
;
Name of the gene that is the source of the biopolymer
;
_item.name '_Entity_natural_src.Gene_mnemonic'
_item.category_id 'Entity_natural_src'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
tmoC
;
stop_
save_
save__Entity_natural_src.Dev_stage
_item_description.description
;
For molecular entities that are present in an organism only at a define
stage in the development of the organism, the stage they are present.
;
_item.name '_Entity_natural_src.Dev_stage'
_item.category_id 'Entity_natural_src'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Entity_natural_src.Details
_item_description.description
;
Give any other remarks or comments on the biological source which may be
relevant.
;
_item.name '_Entity_natural_src.Details'
_item.category_id 'Entity_natural_src'
_item.mandatory_code no
_item_type.code 'text'
loop_
_item_examples.case
;
German collection of microorganisms (DSM)
;
stop_
save_
save__Entity_natural_src.Citation_ID
_item_description.description
;
Pointer to '_Citation.ID'
;
_item.name '_Entity_natural_src.Citation_ID'
_item.category_id 'Entity_natural_src'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Entity_natural_src.Citation_label
_item_description.description
;
Pointer to a saveframe of the category citation.
;
_item.name '_Entity_natural_src.Citation_label'
_item.category_id 'Entity_natural_src'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Entity_natural_src.Sf_ID
_item_description.description
;
Pointer to '_Entity_natural_src_list.Sf_ID'
;
_item.name '_Entity_natural_src.Sf_ID'
_item.category_id 'Entity_natural_src'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Entity_natural_src.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Entity_natural_src.Entry_ID'
_item.category_id 'Entity_natural_src'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Entity_natural_src.Entity_natural_src_list_ID
_item_description.description
;
Pointer to '_Entity_natural_src_list.ID'
;
_item.name '_Entity_natural_src.Entity_natural_src_list_ID'
_item.category_id 'Entity_natural_src'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Natural_source_db
_category.description
;
Items in the natural_source_db category define links to databases that contain information about the organisms and entities that are the natural source for molecular entities.
;
_category.id 'Natural_source_db'
_category.mandatory_code yes
loop_
_category_key.name
'_Natural_source_db.Entity_natural_src_ID'
'_Natural_source_db.Database_code'
'_Natural_source_db.Entry_code'
'_Natural_source_db.Entry_ID'
'_Natural_source_db.Entity_natural_src_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'natural_source'
stop_
save_
save__Natural_source_db.Entity_natural_src_ID
_item_description.description
;
Pointer to '_Entity_natural_src.ID'
;
_item.name '_Natural_source_db.Entity_natural_src_ID'
_item.category_id 'Natural_source_db'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Natural_source_db.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Natural_source_db.Entity_ID'
_item.category_id 'Natural_source_db'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Natural_source_db.Entity_label
_item_description.description
;
Pointer to a saveframe of the category 'entity'
;
_item.name '_Natural_source_db.Entity_label'
_item.category_id 'Natural_source_db'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Natural_source_db.Entity_chimera_segment_ID
_item_description.description
;
Pointer to '_Entity_chimera_segment.ID'
;
_item.name '_Natural_source_db.Entity_chimera_segment_ID'
_item.category_id 'Natural_source_db'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Natural_source_db.Database_code
_item_description.description
;
Code or abbreviation used by a database organization.
;
_item.name '_Natural_source_db.Database_code'
_item.category_id 'Natural_source_db'
_item.mandatory_code yes
_item_type.code 'line'
loop_
_item_examples.case
;
TAIR
;
stop_
save_
save__Natural_source_db.Database_type
_item_description.description
;
The kind of database where the data are located.
;
_item.name '_Natural_source_db.Database_type'
_item.category_id 'Natural_source_db'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
sequence; structure; genome
;
stop_
save_
save__Natural_source_db.Entry_code
_item_description.description
;
The accession code assigned to the entry by the database.
;
_item.name '_Natural_source_db.Entry_code'
_item.category_id 'Natural_source_db'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Natural_source_db.Entry_type
_item_description.description
;
Defines whether the current version of the entry is the original version
or an updated version.
;
_item.name '_Natural_source_db.Entry_type'
_item.category_id 'Natural_source_db'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
original
;
stop_
save_
save__Natural_source_db.ORF_code
_item_description.description
;
Code assigned to the open reading frame coding for a protein or nucleic acid.
;
_item.name '_Natural_source_db.ORF_code'
_item.category_id 'Natural_source_db'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
at1g01020
;
stop_
save_
save__Natural_source_db.Gene_locus_code
_item_description.description
;
Unique code assigned to the locus for the gene in the genome.
;
_item.name '_Natural_source_db.Gene_locus_code'
_item.category_id 'Natural_source_db'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Natural_source_db.Gene_cDNA_code
_item_description.description
;
The unique code assigned to a cDNA sequence for the gene.
;
_item.name '_Natural_source_db.Gene_cDNA_code'
_item.category_id 'Natural_source_db'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Natural_source_db.Sf_ID
_item_description.description
;
Pointer to '_Entity_natural_src_list.Sf_ID'
;
_item.name '_Natural_source_db.Sf_ID'
_item.category_id 'Natural_source_db'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Natural_source_db.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Natural_source_db.Entry_ID'
_item.category_id 'Natural_source_db'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Natural_source_db.Entity_natural_src_list_ID
_item_description.description
;
Pointer to '_Entity_natural_src_list.ID'
;
_item.name '_Natural_source_db.Entity_natural_src_list_ID'
_item.category_id 'Natural_source_db'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Entity_experimental_src_list
_category.description
;
Items in the entity_experimental_src_list category define an entity experimental source save frame.
;
_category.id 'Entity_experimental_src_list'
_category.mandatory_code yes
loop_
_category_key.name
'_Entity_experimental_src_list.Entry_ID'
'_Entity_experimental_src_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'experimental_source'
stop_
save_
save__Entity_experimental_src_list.Sf_category
_item_description.description
;
Category assigned to the information in the saveframe.
;
_item.name '_Entity_experimental_src_list.Sf_category'
_item.category_id 'Entity_experimental_src_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Entity_experimental_src_list.Sf_framecode
_item_description.description
;
The framecode for the save frame where the experimental sources for each
entity are listed.
;
_item.name '_Entity_experimental_src_list.Sf_framecode'
_item.category_id 'Entity_experimental_src_list'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Entity_experimental_src_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'.
;
_item.name '_Entity_experimental_src_list.Entry_ID'
_item.category_id 'Entity_experimental_src_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Entity_experimental_src_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Entity_experimental_src_list.Sf_ID' 'Entity_experimental_src_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Entity_experimental_src_list.ID
_item_description.description
;
An integer value that uniquely identifies one Entity_experimental_src saveframe
from all other saveframes of this category.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Entity_experimental_src_list.ID' 'Entity_experimental_src_list' yes
'_Entity_experimental_src.Entity_experimental_src_list_ID' 'Entity_experimental_src' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Entity_experimental_src.Entity_experimental_src_list_ID' '_Entity_experimental_src_list.ID'
stop_
_item_type.code 'int'
save_
save_Entity_experimental_src
_category.description
;
Items in the entity_experimental_src category describe the biological system or other means used to produce a molecular entity for experimental purposes.
;
_category.id 'Entity_experimental_src'
_category.mandatory_code yes
loop_
_category_key.name
'_Entity_experimental_src.ID'
'_Entity_experimental_src.Entry_ID'
'_Entity_experimental_src.Entity_experimental_src_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'experimental_source'
stop_
save_
save__Entity_experimental_src.ID
_item_description.description
;
An integer value that uniquely identifies each experimental source in the
list of experimental sources.
;
_item.name '_Entity_experimental_src.ID'
_item.category_id 'Entity_experimental_src'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Entity_experimental_src.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Entity_experimental_src.Entity_ID'
_item.category_id 'Entity_experimental_src'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Entity_experimental_src.Entity_label
_item_description.description
;
Pointer to a saveframe of the category 'entity.' This is the label assigned
to the molecular entity by the author when completing the molecular entity
portion of the deposition.
;
_item.name '_Entity_experimental_src.Entity_label'
_item.category_id 'Entity_experimental_src'
_item.mandatory_code yes
_item_type.code 'framecode'
loop_
_item_examples.case
;
lysozyme
;
stop_
save_
save__Entity_experimental_src.Entity_chimera_segment_ID
_item_description.description
;
Pointer to '_Entity_chimera_segment.ID'
;
_item.name '_Entity_experimental_src.Entity_chimera_segment_ID'
_item.category_id 'Entity_experimental_src'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Entity_experimental_src.Production_method
_item_description.description
;
The laboratory method used to obtain the biopolymers studied.
;
_item.name '_Entity_experimental_src.Production_method'
_item.category_id 'Entity_experimental_src'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
_item_default.value 'recombinant technology'
loop_
_item_enumeration.value
_item_enumeration.detail
'recombinant technology' ?
'purified from the natural source' ?
'chemical synthesis' ?
'cell free synthesis' ?
'enzymatic semisynthesis' ?
'reverse transcriptase' ?
'obtained from a collaborator' ?
'obtained from a vendor' ?
na ?
stop_
loop_
_item_examples.case
;
recombinant technology
;
stop_
save_
save__Entity_experimental_src.Host_org_scientific_name
_item_description.description
;
The scientific name of the organism that served as host for the production
of the entity.
;
_item.name '_Entity_experimental_src.Host_org_scientific_name'
_item.category_id 'Entity_experimental_src'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
'Escherichia coli' ?
'Aspergillus niger' ?
'Cricetulus griseus' ?
'Desulfovibrio desulfuricans' ?
'Pichia pastoris' ?
'Saccharomyces cerevisiae' ?
'Spodoptera frugiperda' ?
'wheat germ - cell free' ?
'E. coli - cell free' ?
stop_
loop_
_item_examples.case
;
Escherichia coli
;
stop_
save_
save__Entity_experimental_src.Host_org_name_common
_item_description.description
;
Common name for the organism used as a host in producing a biopolymer.
;
_item.name '_Entity_experimental_src.Host_org_name_common'
_item.category_id 'Entity_experimental_src'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
E. coli
;
stop_
save_
save__Entity_experimental_src.Host_org_details
_item_description.description
;
Additional information or comments regarding the host organism.
;
_item.name '_Entity_experimental_src.Host_org_details'
_item.category_id 'Entity_experimental_src'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Entity_experimental_src.Host_org_NCBI_taxonomy_ID
_item_description.description
;
Unique ID assigned by the NCBI to organisms.
;
_item.name '_Entity_experimental_src.Host_org_NCBI_taxonomy_ID'
_item.category_id 'Entity_experimental_src'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Entity_experimental_src.Host_org_genus
_item_description.description
;
Genus of the host organism
;
_item.name '_Entity_experimental_src.Host_org_genus'
_item.category_id 'Entity_experimental_src'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
Escherichia ?
stop_
loop_
_item_examples.case
;
Escherichia
;
stop_
save_
save__Entity_experimental_src.Host_org_species
_item_description.description
;
Scientific name for the species of the organism as defined by NCBI taxonomists
whenever possible.
;
_item.name '_Entity_experimental_src.Host_org_species'
_item.category_id 'Entity_experimental_src'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
coli ?
stop_
loop_
_item_examples.case
;
coli
;
stop_
save_
save__Entity_experimental_src.Host_org_strain
_item_description.description
;
The scientific name for the strain of an organism.
;
_item.name '_Entity_experimental_src.Host_org_strain'
_item.category_id 'Entity_experimental_src'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
K12
;
stop_
save_
save__Entity_experimental_src.Host_org_variant
_item_description.description
;
Name used to classify the variant of an organism.
;
_item.name '_Entity_experimental_src.Host_org_variant'
_item.category_id 'Entity_experimental_src'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Entity_experimental_src.Host_org_subvariant
_item_description.description
;
In the hierarchy of organism nomenclature, the name or code designating
a subvariant of the organism used to express the entity. These may specific hosts
designed with mutations to knock out proteases or other enzymes deleterious to
the production of the entity.
;
_item.name '_Entity_experimental_src.Host_org_subvariant'
_item.category_id 'Entity_experimental_src'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Entity_experimental_src.Host_org_organ
_item_description.description
;
Cell lines used as hosts in producing macromolecules often originate from
a particular organ (e.g. chinese hamster ovary cells). If this is true for the
system used in this study please enter the name of the organ that was the source
for the cell line used.
;
_item.name '_Entity_experimental_src.Host_org_organ'
_item.category_id 'Entity_experimental_src'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Entity_experimental_src.Host_org_tissue
_item_description.description
;
The tissue from an organism that is the natural or experimental source
of the molecule.
;
_item.name '_Entity_experimental_src.Host_org_tissue'
_item.category_id 'Entity_experimental_src'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Entity_experimental_src.Host_org_tissue_fraction
_item_description.description
;
The fraction of the tissue which expressed the molecule.
;
_item.name '_Entity_experimental_src.Host_org_tissue_fraction'
_item.category_id 'Entity_experimental_src'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Entity_experimental_src.Host_org_cell_line
_item_description.description
;
The name for the cell line used in producing the biopolymer.
;
_item.name '_Entity_experimental_src.Host_org_cell_line'
_item.category_id 'Entity_experimental_src'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
hela
;
stop_
save_
save__Entity_experimental_src.Host_org_cell_type
_item_description.description
;
Specific type of cell if used to produce the biopolymer.
;
_item.name '_Entity_experimental_src.Host_org_cell_type'
_item.category_id 'Entity_experimental_src'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Entity_experimental_src.Host_org_cellular_location
_item_description.description
;
Identifies the location inside (or outside) the cell which expressed the
molecule. Proteins may be excreted from a production host or produced in the periplasmic
space as opposed to the cytoplasm.
;
_item.name '_Entity_experimental_src.Host_org_cellular_location'
_item.category_id 'Entity_experimental_src'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
cytoplasm
;
stop_
save_
save__Entity_experimental_src.Host_org_organelle
_item_description.description
;
Specific organelle which expressed the molecule.
;
_item.name '_Entity_experimental_src.Host_org_organelle'
_item.category_id 'Entity_experimental_src'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
mitochondria
;
stop_
save_
save__Entity_experimental_src.Host_org_gene
_item_description.description
;
Specific gene which expressed the molecule.
;
_item.name '_Entity_experimental_src.Host_org_gene'
_item.category_id 'Entity_experimental_src'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
HIV-1 pol
;
stop_
save_
save__Entity_experimental_src.Host_org_culture_collection
_item_description.description
;
Culture collection of the expression system.
;
_item.name '_Entity_experimental_src.Host_org_culture_collection'
_item.category_id 'Entity_experimental_src'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Entity_experimental_src.Host_org_ATCC_number
_item_description.description
;
Organism culture number defined in the American Type Culture Collection.
;
_item.name '_Entity_experimental_src.Host_org_ATCC_number'
_item.category_id 'Entity_experimental_src'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
27355
;
stop_
save_
save__Entity_experimental_src.Vector_type
_item_description.description
;
The kind of biological object used to insert a gene into a host organism
for the production of a biological molecule studied in the entry.
;
_item.name '_Entity_experimental_src.Vector_type'
_item.category_id 'Entity_experimental_src'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
_item_default.value 'plasmid'
loop_
_item_enumeration.value
_item_enumeration.detail
plasmid ?
baculovirus ?
'other virus' ?
cosmid ?
stop_
loop_
_item_examples.case
;
'plasmid'
;
stop_
save_
save__Entity_experimental_src.PDBview_host_org_vector_name
_item_description.description
;
The name of a vector used to insert a gene into a eukaryotic host to express
the biopolymer used in the experiments.
;
_item.name '_Entity_experimental_src.PDBview_host_org_vector_name'
_item.category_id 'Entity_experimental_src'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
baculovirus
;
stop_
save_
save__Entity_experimental_src.PDBview_plasmid_name
_item_description.description
;
The name of a plasmid used in a bacterial system to generate the protein
or nucleic acid used in the experiments.
;
_item.name '_Entity_experimental_src.PDBview_plasmid_name'
_item.category_id 'Entity_experimental_src'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
pBR322
;
stop_
save_
save__Entity_experimental_src.Vector_name
_item_description.description
;
Name given to the vector used to insert a gene into a host organism.
;
_item.name '_Entity_experimental_src.Vector_name'
_item.category_id 'Entity_experimental_src'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
pBR322
;
stop_
save_
save__Entity_experimental_src.Vector_details
_item_description.description
;
Text comments regarding the vector used to produce the biopolymer.
;
_item.name '_Entity_experimental_src.Vector_details'
_item.category_id 'Entity_experimental_src'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Entity_experimental_src.Vendor_name
_item_description.description
;
Commercial or academic vendor that supplied the defined item.
;
_item.name '_Entity_experimental_src.Vendor_name'
_item.category_id 'Entity_experimental_src'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
Aldrich
;
stop_
save_
save__Entity_experimental_src.Host_org_dev_stage
_item_description.description
;
A string to indicate the life-cycle or cell development cycle in which
the gene is expressed and the mature protein is active.
;
_item.name '_Entity_experimental_src.Host_org_dev_stage'
_item.category_id 'Entity_experimental_src'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Entity_experimental_src.Details
_item_description.description
;
Additional information relevant to the data in the current saveframe or
to a specific data item is entered as a value to this tag. The information entered
must supplement information already present. Whenever possible data should
associated with specific data tags and not included in the value to a '_Details' tag.
;
_item.name '_Entity_experimental_src.Details'
_item.category_id 'Entity_experimental_src'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Entity_experimental_src.Citation_ID
_item_description.description
;
Pointer to '_Citation.ID'
;
_item.name '_Entity_experimental_src.Citation_ID'
_item.category_id 'Entity_experimental_src'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Entity_experimental_src.Citation_label
_item_description.description
;
Pointer to a saveframe of the category 'citation.' The citation would describe
how, for example, the vector was constructed and the host organism picked.
;
_item.name '_Entity_experimental_src.Citation_label'
_item.category_id 'Entity_experimental_src'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Entity_experimental_src.Sf_ID
_item_description.description
;
Pointer to '_Entity_experimental_src_list.Sf_ID'
;
_item.name '_Entity_experimental_src.Sf_ID'
_item.category_id 'Entity_experimental_src'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Entity_experimental_src.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Entity_experimental_src.Entry_ID'
_item.category_id 'Entity_experimental_src'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Entity_experimental_src.Entity_experimental_src_list_ID
_item_description.description
;
Pointer to '_Entity_experimental_src_list.ID'
;
_item.name '_Entity_experimental_src.Entity_experimental_src_list_ID'
_item.category_id 'Entity_experimental_src'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Chem_comp
_category.description
;
Items in the chem_comp category describe the chemical components that make up a molecular entity.
;
_category.id 'Chem_comp'
loop_
_category_key.name
'_Chem_comp.Entry_ID'
'_Chem_comp.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'chem_comp'
stop_
save_
save__Chem_comp.Sf_category
_item_description.description
;
Category assigned to the information in the saveframe.
;
_item.name '_Chem_comp.Sf_category'
_item.category_id 'Chem_comp'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Chem_comp.Sf_framecode
_item_description.description
;
A descriptive label that uniquely identifies this chemical component.
;
_item.name '_Chem_comp.Sf_framecode'
_item.category_id 'Chem_comp'
_item.mandatory_code yes
_item_type.code 'framecode'
loop_
_item_examples.case
;
NADP
;
stop_
save_
save__Chem_comp.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Chem_comp.Entry_ID'
_item.category_id 'Chem_comp'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Chem_comp.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Chem_comp.Sf_ID' 'Chem_comp' yes
'_Chem_struct_descriptor.Sf_ID' 'Chem_struct_descriptor' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Chem_struct_descriptor.Sf_ID' '_Chem_comp.Sf_ID'
stop_
_item_type.code 'int'
save_
save__Chem_comp.ID
_item_description.description
;
A code that uniquely identifies the chemical component from all other chemical
components in the entry.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Chem_comp.ID' 'Chem_comp' yes
'_Bond.Comp_ID_1' 'Bond' yes
'_Bond.Comp_ID_2' 'Bond' yes
'_Entity_deleted_atom.Comp_ID' 'Entity_deleted_atom' yes
'_Chem_comp_assembly.Comp_ID' 'Chem_comp_assembly' yes
'_PDBX_poly_seq_scheme.Comp_ID' 'PDBX_poly_seq_scheme' yes
'_PDBX_nonpoly_scheme.Comp_ID' 'PDBX_nonpoly_scheme' yes
'_Atom.Comp_ID' 'Atom' yes
'_Atom.PDB_comp_ID' 'Atom' yes
'_Angle.Comp_ID_1' 'Angle' yes
'_Angle.Comp_ID_2' 'Angle' yes
'_Angle.Comp_ID_3' 'Angle' yes
'_Torsion_angle.Comp_ID_1' 'Torsion_angle' yes
'_Torsion_angle.Comp_ID_2' 'Torsion_angle' yes
'_Torsion_angle.Comp_ID_3' 'Torsion_angle' yes
'_Torsion_angle.Comp_ID_4' 'Torsion_angle' yes
'_Assembly_segment.Comp_ID' 'Assembly_segment' yes
'_Author_annotation.Comp_ID' 'Author_annotation' yes
'_Entity.Nonpolymer_comp_ID' 'Entity' yes
'_Entity_comp_index.Comp_ID' 'Entity_comp_index' yes
'_Entity_comp_index_alt.Comp_ID' 'Entity_comp_index_alt' yes
'_Entity_atom_list.Comp_ID' 'Entity_atom_list' yes
'_Entity_chem_comp_deleted_atom.Comp_ID' 'Entity_chem_comp_deleted_atom' yes
'_Entity_bond.Comp_ID_1' 'Entity_bond' yes
'_Entity_bond.Comp_ID_2' 'Entity_bond' yes
'_Chem_comp_common_name.Comp_ID' 'Chem_comp_common_name' yes
'_Chem_comp_bio_function.Comp_ID' 'Chem_comp_bio_function' yes
'_Chem_struct_descriptor.Comp_ID' 'Chem_struct_descriptor' yes
'_Chem_comp_descriptor.Comp_ID' 'Chem_comp_descriptor' yes
'_Chem_comp_identifier.Comp_ID' 'Chem_comp_identifier' yes
'_Chem_comp_systematic_name.Comp_ID' 'Chem_comp_systematic_name' yes
'_Chem_comp_SMILES.Comp_ID' 'Chem_comp_SMILES' yes
'_Chem_comp_keyword.Comp_ID' 'Chem_comp_keyword' yes
'_PDBX_chem_comp_feature.Comp_ID' 'PDBX_chem_comp_feature' yes
'_Characteristic.Comp_ID' 'Characteristic' yes
'_Chem_comp_atom.Comp_ID' 'Chem_comp_atom' yes
'_Atom_nomenclature.Comp_ID' 'Atom_nomenclature' yes
'_Chem_comp_bond.Comp_ID' 'Chem_comp_bond' yes
'_Chem_comp_tor.Comp_ID' 'Chem_comp_tor' yes
'_Chem_comp_angle.Comp_ID' 'Chem_comp_angle' yes
'_Chem_comp_db_link.Comp_ID' 'Chem_comp_db_link' yes
'_Chem_comp_citation.Comp_ID' 'Chem_comp_citation' yes
'_Sample_component_atom_isotope.Comp_ID' 'Sample_component_atom_isotope' yes
'_Atom_chem_shift.Comp_ID' 'Atom_chem_shift' yes
'_Theoretical_chem_shift.Comp_ID' 'Theoretical_chem_shift' yes
'_Coupling_constant.Comp_ID_1' 'Coupling_constant' yes
'_Coupling_constant.Comp_ID_2' 'Coupling_constant' yes
'_Theoretical_coupling_constant.Comp_ID_1' 'Theoretical_coupling_constant' yes
'_Theoretical_coupling_constant.Comp_ID_2' 'Theoretical_coupling_constant' yes
'_Assigned_peak_chem_shift.Comp_ID' 'Assigned_peak_chem_shift' yes
'_Peak_row_format.Comp_ID_1' 'Peak_row_format' yes
'_Peak_row_format.Comp_ID_2' 'Peak_row_format' yes
'_Peak_row_format.Comp_ID_3' 'Peak_row_format' yes
'_Peak_row_format.Comp_ID_4' 'Peak_row_format' yes
'_Peak_row_format.Comp_ID_5' 'Peak_row_format' yes
'_Assigned_spectral_transition.Comp_ID' 'Assigned_spectral_transition' yes
'_Resonance_assignment.Comp_ID' 'Resonance_assignment' yes
'_Spin_system.Comp_ID' 'Spin_system' yes
'_Isotope_effect.Comp_ID' 'Isotope_effect' yes
'_Isotope_label_pattern.Comp_ID' 'Isotope_label_pattern' yes
'_Chem_shift_perturbation.Comp_ID' 'Chem_shift_perturbation' yes
'_CS_anisotropy.Comp_ID' 'CS_anisotropy' yes
'_RDC.Comp_ID_1' 'RDC' yes
'_RDC.Comp_ID_2' 'RDC' yes
'_Dipolar_coupling.Comp_ID_1' 'Dipolar_coupling' yes
'_Dipolar_coupling.Comp_ID_2' 'Dipolar_coupling' yes
'_Spectral_density.Comp_ID' 'Spectral_density' yes
'_Other_data.Comp_ID' 'Other_data' yes
'_Chemical_rate.Comp_ID' 'Chemical_rate' yes
'_H_exch_rate.Comp_ID' 'H_exch_rate' yes
'_H_exch_protection_factor.Comp_ID' 'H_exch_protection_factor' yes
'_Homonucl_NOE.Comp_ID_1' 'Homonucl_NOE' yes
'_Homonucl_NOE.Comp_ID_2' 'Homonucl_NOE' yes
'_Heteronucl_NOE.Comp_ID_1' 'Heteronucl_NOE' yes
'_Heteronucl_NOE.Comp_ID_2' 'Heteronucl_NOE' yes
'_Theoretical_heteronucl_NOE.Comp_ID_1' 'Theoretical_heteronucl_NOE' yes
'_Theoretical_heteronucl_NOE.Comp_ID_2' 'Theoretical_heteronucl_NOE' yes
'_T1.Comp_ID' 'T1' yes
'_Theoretical_T1.Comp_ID' 'Theoretical_T1' yes
'_T1rho.Comp_ID' 'T1rho' yes
'_T2.Comp_ID' 'T2' yes
'_Theoretical_T2.Comp_ID' 'Theoretical_T2' yes
'_Auto_relaxation.Comp_ID' 'Auto_relaxation' yes
'_Theoretical_auto_relaxation.Comp_ID' 'Theoretical_auto_relaxation' yes
'_Dipole_dipole_relax.Comp_ID_1' 'Dipole_dipole_relax' yes
'_Dipole_dipole_relax.Comp_ID_2' 'Dipole_dipole_relax' yes
'_Cross_correlation_DD.Dipole_1_comp_ID_1' 'Cross_correlation_DD' yes
'_Cross_correlation_DD.Dipole_1_comp_ID_2' 'Cross_correlation_DD' yes
'_Cross_correlation_DD.Dipole_2_comp_ID_1' 'Cross_correlation_DD' yes
'_Cross_correlation_DD.Dipole_2_comp_ID_2' 'Cross_correlation_DD' yes
'_Theoretical_cross_correlation_DD.Dipole_1_comp_ID_1' 'Theoretical_cross_correlation_DD' yes
'_Theoretical_cross_correlation_DD.Dipole_1_comp_ID_2' 'Theoretical_cross_correlation_DD' yes
'_Theoretical_cross_correlation_DD.Dipole_2_comp_ID_1' 'Theoretical_cross_correlation_DD' yes
'_Theoretical_cross_correlation_DD.Dipole_2_comp_ID_2' 'Theoretical_cross_correlation_DD' yes
'_Cross_correlation_D_CSA.Dipole_comp_ID_1' 'Cross_correlation_D_CSA' yes
'_Cross_correlation_D_CSA.Dipole_comp_ID_2' 'Cross_correlation_D_CSA' yes
'_Cross_correlation_D_CSA.CSA_comp_ID_1' 'Cross_correlation_D_CSA' yes
'_Cross_correlation_D_CSA.CSA_comp_ID_2' 'Cross_correlation_D_CSA' yes
'_Order_param.Comp_ID' 'Order_param' yes
'_PH_titr_result.Atm_obs_comp_ID' 'PH_titr_result' yes
'_PH_titr_result.Atm_titr_comp_ID' 'PH_titr_result' yes
'_D_H_fractionation_factor.Comp_ID' 'D_H_fractionation_factor' yes
'_Binding_result.Atm_obs_comp_ID' 'Binding_result' yes
'_Deduced_secd_struct_feature.Comp_ID' 'Deduced_secd_struct_feature' yes
'_Deduced_H_bond.Heavy_atom_comp_ID_1' 'Deduced_H_bond' yes
'_Deduced_H_bond.Heavy_atom_comp_ID_2' 'Deduced_H_bond' yes
'_Deduced_H_bond.H_atom_comp_ID' 'Deduced_H_bond' yes
'_Atom_site.Label_comp_ID' 'Atom_site' yes
'_Atom_site.PDBX_label_comp_ID' 'Atom_site' yes
'_Terminal_residue.Comp_ID' 'Terminal_residue' yes
'_Rep_conf.Comp_ID' 'Rep_conf' yes
'_Angular_order_param.Comp_ID' 'Angular_order_param' yes
'_Tertiary_struct.Comp_ID' 'Tertiary_struct' yes
'_Struct_anno_char.Comp_ID' 'Struct_anno_char' yes
'_Bond_annotation.Comp_ID_1' 'Bond_annotation' yes
'_Bond_annotation.Comp_ID_2' 'Bond_annotation' yes
'_Structure_interaction.Comp_ID_1' 'Structure_interaction' yes
'_Structure_interaction.Comp_ID_2' 'Structure_interaction' yes
'_Tensor.Comp_ID' 'Tensor' yes
'_Interatomic_dist.Comp_ID_1' 'Interatomic_dist' yes
'_Interatomic_dist.Comp_ID_2' 'Interatomic_dist' yes
'_Gen_dist_constraint.Comp_ID_1' 'Gen_dist_constraint' yes
'_Gen_dist_constraint.Comp_ID_2' 'Gen_dist_constraint' yes
'_Dist_constraint.Comp_ID' 'Dist_constraint' yes
'_Floating_chirality.Comp_ID_1' 'Floating_chirality' yes
'_Floating_chirality.Comp_ID_2' 'Floating_chirality' yes
'_Torsion_angle_constraint.Comp_ID_1' 'Torsion_angle_constraint' yes
'_Torsion_angle_constraint.Comp_ID_2' 'Torsion_angle_constraint' yes
'_Torsion_angle_constraint.Comp_ID_3' 'Torsion_angle_constraint' yes
'_Torsion_angle_constraint.Comp_ID_4' 'Torsion_angle_constraint' yes
'_RDC_constraint_list.Tensor_comp_ID' 'RDC_constraint_list' yes
'_RDC_constraint.Comp_ID_1' 'RDC_constraint' yes
'_RDC_constraint.Comp_ID_2' 'RDC_constraint' yes
'_J_three_bond_constraint.Comp_ID_1' 'J_three_bond_constraint' yes
'_J_three_bond_constraint.Comp_ID_2' 'J_three_bond_constraint' yes
'_J_three_bond_constraint.Comp_ID_3' 'J_three_bond_constraint' yes
'_J_three_bond_constraint.Comp_ID_4' 'J_three_bond_constraint' yes
'_CA_CB_constraint.Comp_ID_1' 'CA_CB_constraint' yes
'_CA_CB_constraint.Comp_ID_2' 'CA_CB_constraint' yes
'_CA_CB_constraint.Comp_ID_3' 'CA_CB_constraint' yes
'_CA_CB_constraint.Comp_ID_4' 'CA_CB_constraint' yes
'_CA_CB_constraint.Comp_ID_5' 'CA_CB_constraint' yes
'_H_chem_shift_constraint.Comp_ID' 'H_chem_shift_constraint' yes
'_MZ_precursor_ion_annotation.Comp_ID' 'MZ_precursor_ion_annotation' yes
'_MZ_product_ion_annotation.Comp_ID' 'MZ_product_ion_annotation' yes
'_MS_chrom_ion_annotation.Comp_ID' 'MS_chrom_ion_annotation' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Bond.Comp_ID_1' '_Chem_comp.ID'
'_Bond.Comp_ID_2' '_Chem_comp.ID'
'_Entity_deleted_atom.Comp_ID' '_Chem_comp.ID'
'_Chem_comp_assembly.Comp_ID' '_Chem_comp.ID'
'_PDBX_poly_seq_scheme.Comp_ID' '_Chem_comp.ID'
'_PDBX_nonpoly_scheme.Comp_ID' '_Chem_comp.ID'
'_Atom.Comp_ID' '_Chem_comp.ID'
'_Atom.PDB_comp_ID' '_Chem_comp.ID'
'_Angle.Comp_ID_1' '_Chem_comp.ID'
'_Angle.Comp_ID_2' '_Chem_comp.ID'
'_Angle.Comp_ID_3' '_Chem_comp.ID'
'_Torsion_angle.Comp_ID_1' '_Chem_comp.ID'
'_Torsion_angle.Comp_ID_2' '_Chem_comp.ID'
'_Torsion_angle.Comp_ID_3' '_Chem_comp.ID'
'_Torsion_angle.Comp_ID_4' '_Chem_comp.ID'
'_Assembly_segment.Comp_ID' '_Chem_comp.ID'
'_Author_annotation.Comp_ID' '_Chem_comp.ID'
'_Entity.Nonpolymer_comp_ID' '_Chem_comp.ID'
'_Entity_comp_index.Comp_ID' '_Chem_comp.ID'
'_Entity_comp_index_alt.Comp_ID' '_Chem_comp.ID'
'_Entity_atom_list.Comp_ID' '_Chem_comp.ID'
'_Entity_chem_comp_deleted_atom.Comp_ID' '_Chem_comp.ID'
'_Entity_bond.Comp_ID_1' '_Chem_comp.ID'
'_Entity_bond.Comp_ID_2' '_Chem_comp.ID'
'_Chem_comp_common_name.Comp_ID' '_Chem_comp.ID'
'_Chem_comp_bio_function.Comp_ID' '_Chem_comp.ID'
'_Chem_struct_descriptor.Comp_ID' '_Chem_comp.ID'
'_Chem_comp_descriptor.Comp_ID' '_Chem_comp.ID'
'_Chem_comp_identifier.Comp_ID' '_Chem_comp.ID'
'_Chem_comp_systematic_name.Comp_ID' '_Chem_comp.ID'
'_Chem_comp_SMILES.Comp_ID' '_Chem_comp.ID'
'_Chem_comp_keyword.Comp_ID' '_Chem_comp.ID'
'_PDBX_chem_comp_feature.Comp_ID' '_Chem_comp.ID'
'_Characteristic.Comp_ID' '_Chem_comp.ID'
'_Chem_comp_atom.Comp_ID' '_Chem_comp.ID'
'_Atom_nomenclature.Comp_ID' '_Chem_comp.ID'
'_Chem_comp_bond.Comp_ID' '_Chem_comp.ID'
'_Chem_comp_tor.Comp_ID' '_Chem_comp.ID'
'_Chem_comp_angle.Comp_ID' '_Chem_comp.ID'
'_Chem_comp_db_link.Comp_ID' '_Chem_comp.ID'
'_Chem_comp_citation.Comp_ID' '_Chem_comp.ID'
'_Sample_component_atom_isotope.Comp_ID' '_Chem_comp.ID'
'_Atom_chem_shift.Comp_ID' '_Chem_comp.ID'
'_Theoretical_chem_shift.Comp_ID' '_Chem_comp.ID'
'_Coupling_constant.Comp_ID_1' '_Chem_comp.ID'
'_Coupling_constant.Comp_ID_2' '_Chem_comp.ID'
'_Theoretical_coupling_constant.Comp_ID_1' '_Chem_comp.ID'
'_Theoretical_coupling_constant.Comp_ID_2' '_Chem_comp.ID'
'_Assigned_peak_chem_shift.Comp_ID' '_Chem_comp.ID'
'_Peak_row_format.Comp_ID_1' '_Chem_comp.ID'
'_Peak_row_format.Comp_ID_2' '_Chem_comp.ID'
'_Peak_row_format.Comp_ID_3' '_Chem_comp.ID'
'_Peak_row_format.Comp_ID_4' '_Chem_comp.ID'
'_Peak_row_format.Comp_ID_5' '_Chem_comp.ID'
'_Assigned_spectral_transition.Comp_ID' '_Chem_comp.ID'
'_Resonance_assignment.Comp_ID' '_Chem_comp.ID'
'_Spin_system.Comp_ID' '_Chem_comp.ID'
'_Isotope_effect.Comp_ID' '_Chem_comp.ID'
'_Isotope_label_pattern.Comp_ID' '_Chem_comp.ID'
'_Chem_shift_perturbation.Comp_ID' '_Chem_comp.ID'
'_CS_anisotropy.Comp_ID' '_Chem_comp.ID'
'_RDC.Comp_ID_1' '_Chem_comp.ID'
'_RDC.Comp_ID_2' '_Chem_comp.ID'
'_Dipolar_coupling.Comp_ID_1' '_Chem_comp.ID'
'_Dipolar_coupling.Comp_ID_2' '_Chem_comp.ID'
'_Spectral_density.Comp_ID' '_Chem_comp.ID'
'_Other_data.Comp_ID' '_Chem_comp.ID'
'_Chemical_rate.Comp_ID' '_Chem_comp.ID'
'_H_exch_rate.Comp_ID' '_Chem_comp.ID'
'_H_exch_protection_factor.Comp_ID' '_Chem_comp.ID'
'_Homonucl_NOE.Comp_ID_1' '_Chem_comp.ID'
'_Homonucl_NOE.Comp_ID_2' '_Chem_comp.ID'
'_Heteronucl_NOE.Comp_ID_1' '_Chem_comp.ID'
'_Heteronucl_NOE.Comp_ID_2' '_Chem_comp.ID'
'_Theoretical_heteronucl_NOE.Comp_ID_1' '_Chem_comp.ID'
'_Theoretical_heteronucl_NOE.Comp_ID_2' '_Chem_comp.ID'
'_T1.Comp_ID' '_Chem_comp.ID'
'_Theoretical_T1.Comp_ID' '_Chem_comp.ID'
'_T1rho.Comp_ID' '_Chem_comp.ID'
'_T2.Comp_ID' '_Chem_comp.ID'
'_Theoretical_T2.Comp_ID' '_Chem_comp.ID'
'_Auto_relaxation.Comp_ID' '_Chem_comp.ID'
'_Theoretical_auto_relaxation.Comp_ID' '_Chem_comp.ID'
'_Dipole_dipole_relax.Comp_ID_1' '_Chem_comp.ID'
'_Dipole_dipole_relax.Comp_ID_2' '_Chem_comp.ID'
'_Cross_correlation_DD.Dipole_1_comp_ID_1' '_Chem_comp.ID'
'_Cross_correlation_DD.Dipole_1_comp_ID_2' '_Chem_comp.ID'
'_Cross_correlation_DD.Dipole_2_comp_ID_1' '_Chem_comp.ID'
'_Cross_correlation_DD.Dipole_2_comp_ID_2' '_Chem_comp.ID'
'_Theoretical_cross_correlation_DD.Dipole_1_comp_ID_1' '_Chem_comp.ID'
'_Theoretical_cross_correlation_DD.Dipole_1_comp_ID_2' '_Chem_comp.ID'
'_Theoretical_cross_correlation_DD.Dipole_2_comp_ID_1' '_Chem_comp.ID'
'_Theoretical_cross_correlation_DD.Dipole_2_comp_ID_2' '_Chem_comp.ID'
'_Cross_correlation_D_CSA.Dipole_comp_ID_1' '_Chem_comp.ID'
'_Cross_correlation_D_CSA.Dipole_comp_ID_2' '_Chem_comp.ID'
'_Cross_correlation_D_CSA.CSA_comp_ID_1' '_Chem_comp.ID'
'_Cross_correlation_D_CSA.CSA_comp_ID_2' '_Chem_comp.ID'
'_Order_param.Comp_ID' '_Chem_comp.ID'
'_PH_titr_result.Atm_obs_comp_ID' '_Chem_comp.ID'
'_PH_titr_result.Atm_titr_comp_ID' '_Chem_comp.ID'
'_D_H_fractionation_factor.Comp_ID' '_Chem_comp.ID'
'_Binding_result.Atm_obs_comp_ID' '_Chem_comp.ID'
'_Deduced_secd_struct_feature.Comp_ID' '_Chem_comp.ID'
'_Deduced_H_bond.Heavy_atom_comp_ID_1' '_Chem_comp.ID'
'_Deduced_H_bond.Heavy_atom_comp_ID_2' '_Chem_comp.ID'
'_Deduced_H_bond.H_atom_comp_ID' '_Chem_comp.ID'
'_Atom_site.Label_comp_ID' '_Chem_comp.ID'
'_Atom_site.PDBX_label_comp_ID' '_Chem_comp.ID'
'_Terminal_residue.Comp_ID' '_Chem_comp.ID'
'_Rep_conf.Comp_ID' '_Chem_comp.ID'
'_Angular_order_param.Comp_ID' '_Chem_comp.ID'
'_Tertiary_struct.Comp_ID' '_Chem_comp.ID'
'_Struct_anno_char.Comp_ID' '_Chem_comp.ID'
'_Bond_annotation.Comp_ID_1' '_Chem_comp.ID'
'_Bond_annotation.Comp_ID_2' '_Chem_comp.ID'
'_Structure_interaction.Comp_ID_1' '_Chem_comp.ID'
'_Structure_interaction.Comp_ID_2' '_Chem_comp.ID'
'_Tensor.Comp_ID' '_Chem_comp.ID'
'_Interatomic_dist.Comp_ID_1' '_Chem_comp.ID'
'_Interatomic_dist.Comp_ID_2' '_Chem_comp.ID'
'_Gen_dist_constraint.Comp_ID_1' '_Chem_comp.ID'
'_Gen_dist_constraint.Comp_ID_2' '_Chem_comp.ID'
'_Dist_constraint.Comp_ID' '_Chem_comp.ID'
'_Floating_chirality.Comp_ID_1' '_Chem_comp.ID'
'_Floating_chirality.Comp_ID_2' '_Chem_comp.ID'
'_Torsion_angle_constraint.Comp_ID_1' '_Chem_comp.ID'
'_Torsion_angle_constraint.Comp_ID_2' '_Chem_comp.ID'
'_Torsion_angle_constraint.Comp_ID_3' '_Chem_comp.ID'
'_Torsion_angle_constraint.Comp_ID_4' '_Chem_comp.ID'
'_RDC_constraint_list.Tensor_comp_ID' '_Chem_comp.ID'
'_RDC_constraint.Comp_ID_1' '_Chem_comp.ID'
'_RDC_constraint.Comp_ID_2' '_Chem_comp.ID'
'_J_three_bond_constraint.Comp_ID_1' '_Chem_comp.ID'
'_J_three_bond_constraint.Comp_ID_2' '_Chem_comp.ID'
'_J_three_bond_constraint.Comp_ID_3' '_Chem_comp.ID'
'_J_three_bond_constraint.Comp_ID_4' '_Chem_comp.ID'
'_CA_CB_constraint.Comp_ID_1' '_Chem_comp.ID'
'_CA_CB_constraint.Comp_ID_2' '_Chem_comp.ID'
'_CA_CB_constraint.Comp_ID_3' '_Chem_comp.ID'
'_CA_CB_constraint.Comp_ID_4' '_Chem_comp.ID'
'_CA_CB_constraint.Comp_ID_5' '_Chem_comp.ID'
'_H_chem_shift_constraint.Comp_ID' '_Chem_comp.ID'
'_MZ_precursor_ion_annotation.Comp_ID' '_Chem_comp.ID'
'_MZ_product_ion_annotation.Comp_ID' '_Chem_comp.ID'
'_MS_chrom_ion_annotation.Comp_ID' '_Chem_comp.ID'
stop_
_item_type.code 'code'
save_
save__Chem_comp.Provenance
_item_description.description
;
The tag value defines the source of the data used to construct the chem_comp
record.
;
_item.name '_Chem_comp.Provenance'
_item.category_id 'Chem_comp'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag yes
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
BMRB ?
PDB ?
PubChem ?
stop_
loop_
_item_examples.case
;
BMRB
;
stop_
save_
save__Chem_comp.Name
_item_description.description
;
A common name for the chemical component or monomer.
;
_item.name '_Chem_comp.Name'
_item.category_id 'Chem_comp'
_item.mandatory_code yes
_item_type.code 'line'
loop_
_item_examples.case
;
NADP
;
stop_
save_
save__Chem_comp.Type
_item_description.description
;
Chemical components can be of two molecular types either a complete chemical
compound or a fragment of a complete chemical compound.
;
_item.name '_Chem_comp.Type'
_item.category_id 'Chem_comp'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag yes
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
'D-PEPTIDE LINKING' ?
'L-PEPTIDE LINKING' ?
'D-PEPTIDE NH3 AMINO TERMINUS' ?
'L-PEPTIDE NH3 AMINO TERMINUS' ?
'D-PEPTIDE COOH CARBOXY TERMINUS' ?
'L-PEPTIDE COOH CARBOXY TERMINUS' ?
'DNA LINKING' ?
'RNA LINKING' ?
'L-RNA LINKING' ?
'L-DNA LINKING' ?
'DNA OH 5 PRIME TERMINUS' ?
'RNA OH 5 PRIME TERMINUS' ?
'DNA OH 3 PRIME TERMINUS' ?
'RNA OH 3 PRIME TERMINUS' ?
'D-SACCHARIDE 1,4 AND 1,4 LINKING' ?
'L-SACCHARIDE 1,4 AND 1,4 LINKING' ?
'D-SACCHARIDE 1,4 AND 1,6 LINKING' ?
'L-SACCHARIDE 1,4 AND 1,6 LINKING' ?
L-SACCHARIDE ?
D-SACCHARIDE ?
SACCHARIDE ?
NON-POLYMER ?
'PEPTIDE LINKING' ?
PEPTIDE-LIKE ?
'L-GAMMA-PEPTIDE, C-DELTA LINKING' ?
'D-GAMMA-PEPTIDE, C-DELTA LINKING' ?
'L-BETA-PEPTIDE, C-GAMMA LINKING' ?
'D-BETA-PEPTIDE, C-GAMMA LINKING' ?
OTHER ?
stop_
loop_
_item_examples.case
;
L-peptide linking
;
stop_
save_
save__Chem_comp.BMRB_code
_item_description.description
;
Twelve character code assigned to the chemical component by BMRB.
;
_item.name '_Chem_comp.BMRB_code'
_item.category_id 'Chem_comp'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Chem_comp.PDB_code
_item_description.description
;
Three character code assigned to the chemical component by the PDB.
;
_item.name '_Chem_comp.PDB_code'
_item.category_id 'Chem_comp'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
ALA
;
stop_
save_
save__Chem_comp.Ambiguous_flag
_item_description.description
;
A preliminary classification used by PDB to indicate that the chemistry
of this component while described as clearly as possible is still ambiguous. Software
tools may not be able to process this component definition.
;
_item.name '_Chem_comp.Ambiguous_flag'
_item.category_id 'Chem_comp'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Chem_comp.Initial_date
_item_description.description
;
Date the chemical component was added to the database.
;
_item.name '_Chem_comp.Initial_date'
_item.category_id 'Chem_comp'
_item.mandatory_code no
_item_type.code 'yyyy-mm-dd'
save_
save__Chem_comp.Modified_date
_item_description.description
;
Date that the component was last modified.
;
_item.name '_Chem_comp.Modified_date'
_item.category_id 'Chem_comp'
_item.mandatory_code no
_item_type.code 'yyyy-mm-dd'
save_
save__Chem_comp.Release_status
_item_description.description
;
This data item holds the current release status for the component.
;
_item.name '_Chem_comp.Release_status'
_item.category_id 'Chem_comp'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag yes
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
REL Released
HOLD 'On hold until yyyy-mm-dd'
HPUB 'On hold until publication'
OBS 'Entry has been obsoleted and replaced by another entry'
DEL 'Entry has been deleted'
stop_
save_
save__Chem_comp.Replaced_by
_item_description.description
;
Identifies the _chem_comp.id of the new component that has replaced this
component.
;
_item.name '_Chem_comp.Replaced_by'
_item.category_id 'Chem_comp'
_item.mandatory_code no
_item_type.code 'ucode'
save_
save__Chem_comp.Replaces
_item_description.description
;
Identifies the _chem_comp.id of the component this entry replaces. Converse
of _replaced_by.
;
_item.name '_Chem_comp.Replaces'
_item.category_id 'Chem_comp'
_item.mandatory_code no
_item_type.code 'uline'
save_
save__Chem_comp.One_letter_code
_item_description.description
;
For standard polymer components, the one-letter code for the component.
If there is not a standard one-letter code for this component, or if this is a
non-polymer component, the one-letter code should be given as 'X'. This code may
be preceded by a '+' character to indicate that the component is a modification
of a standard component.
;
_item.name '_Chem_comp.One_letter_code'
_item.category_id 'Chem_comp'
_item.mandatory_code no
_item_type.code 'uchar1'
save_
save__Chem_comp.Three_letter_code
_item_description.description
;
For standard polymer components, the three-letter code for the component.
If there is not a standard three-letter code for this component, or if this is
a non-polymer component, the three-letter code should be given as 'UNK'. This
code may be preceded by a '+' character to indicate that the component is a modification
of a standard component.
;
_item.name '_Chem_comp.Three_letter_code'
_item.category_id 'Chem_comp'
_item.mandatory_code no
_item_type.code 'uchar3'
save_
save__Chem_comp.Number_atoms_all
_item_description.description
;
The total number of atoms in the component.
;
_item.name '_Chem_comp.Number_atoms_all'
_item.category_id 'Chem_comp'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Chem_comp.Number_atoms_nh
_item_description.description
;
The number of non-hydrogen atoms in the component.
;
_item.name '_Chem_comp.Number_atoms_nh'
_item.category_id 'Chem_comp'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Chem_comp.Atom_nomenclature_source
_item_description.description
;
The code assigned by PubChem to the chemical component.
;
_item.name '_Chem_comp.Atom_nomenclature_source'
_item.category_id 'Chem_comp'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
ALATIS ?
BMRB ?
stop_
loop_
_item_examples.case
;
IUPAC
;
stop_
save_
save__Chem_comp.PubChem_code
_item_description.description
;
The substance ID code assigned to the compound by the PubChem database.
;
_item.name '_Chem_comp.PubChem_code'
_item.category_id 'Chem_comp'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
33768
;
stop_
save_
save__Chem_comp.Subcomponent_list
_item_description.description
;
The list of subcomponents contained in this component.
;
_item.name '_Chem_comp.Subcomponent_list'
_item.category_id 'Chem_comp'
_item.mandatory_code no
_item_type.code 'text'
loop_
_item_examples.case
;
TSM DPH HIS CHF EMR
;
stop_
save_
save__Chem_comp.InChI_code
_item_description.description
;
Enter the InChI code that uniquely describes the chemical structure of
the compound.
;
_item.name '_Chem_comp.InChI_code'
_item.category_id 'Chem_comp'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Chem_comp.Mon_nstd_flag
_item_description.description
;
A flag defining the non-standard status of the chemical component. A value
of Y indicates that the compound is a standard molecule.
;
_item.name '_Chem_comp.Mon_nstd_flag'
_item.category_id 'Chem_comp'
_item.mandatory_code no
_item_type.code 'yes_no'
loop_
_item_examples.case
;
yes
;
stop_
save_
save__Chem_comp.Mon_nstd_class
_item_description.description
;
A description of the class of a nonstandard monomer if the nonstandard
monomer represents a modification of a standard monomer.
;
_item.name '_Chem_comp.Mon_nstd_class'
_item.category_id 'Chem_comp'
_item.mandatory_code no
_item_type.code 'text'
loop_
_item_examples.case
;
iodinated base
;
stop_
save_
save__Chem_comp.Mon_nstd_details
_item_description.description
;
A description of special details of a nonstandard monomer.
;
_item.name '_Chem_comp.Mon_nstd_details'
_item.category_id 'Chem_comp'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Chem_comp.Mon_nstd_parent
_item_description.description
;
The name of the parent monomer of the nonstandard monomer, if the nonstandard
monomer represents a modification of a standard monomer.
;
_item.name '_Chem_comp.Mon_nstd_parent'
_item.category_id 'Chem_comp'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Chem_comp.Mon_nstd_parent_comp_ID
_item_description.description
;
The identifier for the parent component of the nonstandard component. May
be a comma-separated list if this component is derived from multiple components.
;
_item.name '_Chem_comp.Mon_nstd_parent_comp_ID'
_item.category_id 'Chem_comp'
_item.mandatory_code no
_item_type.code 'uline'
save_
save__Chem_comp.Std_deriv_one_letter_code
_item_description.description
;
The one letter code for the standard monomer from which the chemical component
is derived.
;
_item.name '_Chem_comp.Std_deriv_one_letter_code'
_item.category_id 'Chem_comp'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
Y
;
stop_
save_
save__Chem_comp.Std_deriv_three_letter_code
_item_description.description
;
The three letter code for the standard monomer from which the chemical
component is derived.
;
_item.name '_Chem_comp.Std_deriv_three_letter_code'
_item.category_id 'Chem_comp'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
TYR
;
stop_
save_
save__Chem_comp.Std_deriv_BMRB_code
_item_description.description
;
The BMRB code for the standard monomer from which the chemical component
is derived.
;
_item.name '_Chem_comp.Std_deriv_BMRB_code'
_item.category_id 'Chem_comp'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Chem_comp.Std_deriv_PDB_code
_item_description.description
;
The PDB code for the standard monomer from which the chemical component
is derived.
;
_item.name '_Chem_comp.Std_deriv_PDB_code'
_item.category_id 'Chem_comp'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Chem_comp.Std_deriv_chem_comp_name
_item_description.description
;
The name of the standard chemical component from which the chemical component
was derived.
;
_item.name '_Chem_comp.Std_deriv_chem_comp_name'
_item.category_id 'Chem_comp'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Chem_comp.Synonyms
_item_description.description
;
Synonym list for the component.
;
_item.name '_Chem_comp.Synonyms'
_item.category_id 'Chem_comp'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Chem_comp.Formal_charge
_item_description.description
;
The formal electrical charge on the chemical compound.
;
_item.name '_Chem_comp.Formal_charge'
_item.category_id 'Chem_comp'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'code'
loop_
_item_enumeration.value
_item_enumeration.detail
5+ ?
4+ ?
3+ ?
2+ ?
1+ ?
0 ?
1- ?
2- ?
3- ?
4- ?
5- ?
stop_
loop_
_item_examples.case
;
2+
;
stop_
save_
save__Chem_comp.Paramagnetic
_item_description.description
;
A boolean flag that defines the paramagnetic status of the chemical component.
;
_item.name '_Chem_comp.Paramagnetic'
_item.category_id 'Chem_comp'
_item.mandatory_code no
_item_type.code 'yes_no'
loop_
_item_examples.case
;
yes
;
stop_
save_
save__Chem_comp.Aromatic
_item_description.description
;
A boolean flag that defines the aromatic status of the chemical component.
;
_item.name '_Chem_comp.Aromatic'
_item.category_id 'Chem_comp'
_item.mandatory_code no
_item_type.code 'yes_no'
loop_
_item_examples.case
;
no
;
stop_
save_
save__Chem_comp.Formula
_item_description.description
;
The empirical chemical formula for the chemical component.
;
_item.name '_Chem_comp.Formula'
_item.category_id 'Chem_comp'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
C9 H11 N O3
;
stop_
save_
save__Chem_comp.Formula_weight
_item_description.description
;
Formula mass in daltons of the chemical component.
;
_item.name '_Chem_comp.Formula_weight'
_item.category_id 'Chem_comp'
_item.mandatory_code no
_item_type.code 'float'
loop_
_item_examples.case
;
181.19
;
stop_
save_
save__Chem_comp.Formula_mono_iso_wt_nat
_item_description.description
;
Mono-isotopic formula mass calculated using the most abundant naturally
occuring isotope for each atom.
;
_item.name '_Chem_comp.Formula_mono_iso_wt_nat'
_item.category_id 'Chem_comp'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Chem_comp.Formula_mono_iso_wt_13C
_item_description.description
;
Mono-isotopic formula mass calculated using the most abundant naturally
occuring isotope for each atom except carbon, where the mass of the 13C isotope is used.
;
_item.name '_Chem_comp.Formula_mono_iso_wt_13C'
_item.category_id 'Chem_comp'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Chem_comp.Formula_mono_iso_wt_15N
_item_description.description
;
Mono-isotopic formula mass calculated using the most abundant naturally
occuring isotope for each atom except nitrogen, where the mass of the 15N isotope
is used.
;
_item.name '_Chem_comp.Formula_mono_iso_wt_15N'
_item.category_id 'Chem_comp'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Chem_comp.Formula_mono_iso_wt_13C_15N
_item_description.description
;
Mono-isotopic formula mass calculated using the most abundant naturally
occuring isotope for each atom except carbon and nitrogen, where the mass of the
13C and 15N isotopes are used.
;
_item.name '_Chem_comp.Formula_mono_iso_wt_13C_15N'
_item.category_id 'Chem_comp'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Chem_comp.Image_file_name
_item_description.description
;
Name of the file that contains an image of the chemical compound.
;
_item.name '_Chem_comp.Image_file_name'
_item.category_id 'Chem_comp'
_item.mandatory_code no
_item_type.code 'line'
_item_default.value 'not applicable'
loop_
_item_examples.case
;
sucrose.jpg
;
stop_
save_
save__Chem_comp.Image_file_format
_item_description.description
;
Type of image file format
;
_item.name '_Chem_comp.Image_file_format'
_item.category_id 'Chem_comp'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
gif ?
jpeg ?
pdf ?
png ?
ps ?
tiff ?
'not applicable' ?
stop_
loop_
_item_examples.case
;
jpg; gif; tiff
;
stop_
save_
save__Chem_comp.Topo_file_name
_item_description.description
;
Name of the file containing the information about the topology of the chemical
compound.
;
_item.name '_Chem_comp.Topo_file_name'
_item.category_id 'Chem_comp'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Chem_comp.Topo_file_format
_item_description.description
;
The type of format for the file containing the topology information for
the chemical compound.
;
_item.name '_Chem_comp.Topo_file_format'
_item.category_id 'Chem_comp'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Chem_comp.Struct_file_name
_item_description.description
;
Name of a structure file attached to the entry for a chemical component.
;
_item.name '_Chem_comp.Struct_file_name'
_item.category_id 'Chem_comp'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Chem_comp.Struct_file_format
_item_description.description
;
File format for the attached structure file.
;
_item.name '_Chem_comp.Struct_file_format'
_item.category_id 'Chem_comp'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Chem_comp.Stereochem_param_file_name
_item_description.description
;
Name of a file that contains the stereochemical parameters for the chemical
component.
;
_item.name '_Chem_comp.Stereochem_param_file_name'
_item.category_id 'Chem_comp'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Chem_comp.Stereochem_param_file_format
_item_description.description
;
File format for the attached stereochemical parameter file.
;
_item.name '_Chem_comp.Stereochem_param_file_format'
_item.category_id 'Chem_comp'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Chem_comp.Model_details
_item_description.description
;
A description of special aspects of the generation of the coordinates for
the model of the component.
;
_item.name '_Chem_comp.Model_details'
_item.category_id 'Chem_comp'
_item.mandatory_code no
_item_type.code 'text'
loop_
_item_examples.case
;
geometry idealized but not minimized
;
stop_
save_
save__Chem_comp.Model_erf
_item_description.description
;
A pointer to an external reference file from which the atomic
;
_item.name '_Chem_comp.Model_erf'
_item.category_id 'Chem_comp'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Chem_comp.Model_source
_item_description.description
;
The source of the coordinates for the model of the component.
;
_item.name '_Chem_comp.Model_source'
_item.category_id 'Chem_comp'
_item.mandatory_code no
_item_type.code 'text'
loop_
_item_examples.case
;
CSD entry ABCDEF
;
stop_
save_
save__Chem_comp.Model_coordinates_details
_item_description.description
;
Provides additional details about the model coordinates in the component
definition.
;
_item.name '_Chem_comp.Model_coordinates_details'
_item.category_id 'Chem_comp'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Chem_comp.Model_coordinates_missing_flag
_item_description.description
;
This data item identifies if model coordinates are missing in this definition.
;
_item.name '_Chem_comp.Model_coordinates_missing_flag'
_item.category_id 'Chem_comp'
_item.mandatory_code no
_item_type.code 'ucode'
save_
save__Chem_comp.Ideal_coordinates_details
_item_description.description
;
Identifies the source of the ideal coordinates in the component definition.
;
_item.name '_Chem_comp.Ideal_coordinates_details'
_item.category_id 'Chem_comp'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Chem_comp.Ideal_coordinates_missing_flag
_item_description.description
;
Identifies if ideal coordinates are missing in this definition.
;
_item.name '_Chem_comp.Ideal_coordinates_missing_flag'
_item.category_id 'Chem_comp'
_item.mandatory_code no
_item_type.code 'ucode'
save_
save__Chem_comp.Model_coordinates_db_code
_item_description.description
;
This item identifies the PDB database code from which the atom model coordinates
were obtained.
;
_item.name '_Chem_comp.Model_coordinates_db_code'
_item.category_id 'Chem_comp'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Chem_comp.Processing_site
_item_description.description
;
This data item identifies the deposition site that processed this chemical
component defintion.
;
_item.name '_Chem_comp.Processing_site'
_item.category_id 'Chem_comp'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag yes
_item_type.code 'code'
loop_
_item_enumeration.value
_item_enumeration.detail
EBI ?
MSD ?
PDBE ?
PDBJ ?
RCSB ?
stop_
save_
save__Chem_comp.Vendor
_item_description.description
;
Name of the company where the compound was purchased.
;
_item.name '_Chem_comp.Vendor'
_item.category_id 'Chem_comp'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
Sigma ?
Aldrich ?
Sigma/Aldrich ?
stop_
save_
save__Chem_comp.Vendor_product_code
_item_description.description
;
The product code assigned to the compound by the vender where the compound
was purchased.
;
_item.name '_Chem_comp.Vendor_product_code'
_item.category_id 'Chem_comp'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Chem_comp.Details
_item_description.description
;
Additional text information that is relevant to the data in the current
saveframe or to a specific data item in the saveframe. This tag is often used
to include information that cannot be associated with a specific tag in the saveframe,
but is important.
;
_item.name '_Chem_comp.Details'
_item.category_id 'Chem_comp'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Chem_comp.DB_query_date
_item_description.description
;
Date when the last query was carried out to search for information on the
chemical compound.
;
_item.name '_Chem_comp.DB_query_date'
_item.category_id 'Chem_comp'
_item.mandatory_code no
_item_type.code 'yyyy-mm-dd'
save_
save__Chem_comp.DB_last_query_revised_last_date
_item_description.description
;
Date the last time new information for the compound was found when a query
was executed.
;
_item.name '_Chem_comp.DB_last_query_revised_last_date'
_item.category_id 'Chem_comp'
_item.mandatory_code no
_item_type.code 'yyyy-mm-dd'
save_
save_Chem_comp_common_name
_category.description
;
Items in the chem_comp_common_name category provide a list of common names for a chemical component.
;
_category.id 'Chem_comp_common_name'
loop_
_category_key.name
'_Chem_comp_common_name.Name'
'_Chem_comp_common_name.Type'
'_Chem_comp_common_name.Entry_ID'
'_Chem_comp_common_name.Comp_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'chem_comp'
stop_
save_
save__Chem_comp_common_name.Name
_item_description.description
;
A synonym for the chemical component or monomer.
;
_item.name '_Chem_comp_common_name.Name'
_item.category_id 'Chem_comp_common_name'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Chem_comp_common_name.Type
_item_description.description
;
The type of name given to the compound (abbreviation, etc.).
;
_item.name '_Chem_comp_common_name.Type'
_item.category_id 'Chem_comp_common_name'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag yes
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
abbreviation ?
name ?
na 'not available'
stop_
save_
save__Chem_comp_common_name.Sf_ID
_item_description.description
;
Pointer to '_Chem_comp.Sf_ID'
;
_item.name '_Chem_comp_common_name.Sf_ID'
_item.category_id 'Chem_comp_common_name'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Chem_comp_common_name.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Chem_comp_common_name.Entry_ID'
_item.category_id 'Chem_comp_common_name'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Chem_comp_common_name.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Chem_comp_common_name.Comp_ID'
_item.category_id 'Chem_comp_common_name'
_item.mandatory_code yes
_item_type.code 'code'
save_
save_Chem_comp_bio_function
_category.description
;
NOT AVAILABLE
;
_category.id 'Chem_comp_bio_function'
loop_
_category_key.name
'_Chem_comp_bio_function.Biological_function'
'_Chem_comp_bio_function.Entry_ID'
'_Chem_comp_bio_function.Comp_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'chem_comp'
stop_
save_
save__Chem_comp_bio_function.Biological_function
_item_description.description
;
A specific function carried out by the molecular entity in its native biological
system.
;
_item.name '_Chem_comp_bio_function.Biological_function'
_item.category_id 'Chem_comp_bio_function'
_item.mandatory_code yes
_item_type.code 'text'
loop_
_item_examples.case
;
electron transport; protease; kinase
;
stop_
save_
save__Chem_comp_bio_function.Sf_ID
_item_description.description
;
Pointer to '_Chem_comp.Sf_ID'
;
_item.name '_Chem_comp_bio_function.Sf_ID'
_item.category_id 'Chem_comp_bio_function'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Chem_comp_bio_function.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Chem_comp_bio_function.Entry_ID'
_item.category_id 'Chem_comp_bio_function'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Chem_comp_bio_function.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Chem_comp_bio_function.Comp_ID'
_item.category_id 'Chem_comp_bio_function'
_item.mandatory_code yes
_item_type.code 'code'
save_
save_Chem_struct_descriptor
_category.description
;
NOT AVAILABLE
;
_category.id 'Chem_struct_descriptor'
loop_
_category_key.name
'_Chem_struct_descriptor.ID'
'_Chem_struct_descriptor.Entry_ID'
'_Chem_struct_descriptor.Comp_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'chem_comp'
stop_
save_
save__Chem_struct_descriptor.ID
_item_description.description
;
A value that uniquely identifies each chemical structure descriptor provided
in the list.
;
_item.name '_Chem_struct_descriptor.ID'
_item.category_id 'Chem_struct_descriptor'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Chem_struct_descriptor.Descriptor
_item_description.description
;
A chemical structure descriptor.
;
_item.name '_Chem_struct_descriptor.Descriptor'
_item.category_id 'Chem_struct_descriptor'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
alcohol ?
aldehyde ?
alkyne ?
alkene ?
alkane ?
amide ?
'carboxylic acid' ?
ester ?
ether ?
ketone ?
amine ?
nitrile ?
'primary amine' ?
'secondary amine' ?
'teritary amine' ?
thiol ?
'three carbon ring' ?
'four carbon ring' ?
'five carbon ring' ?
'six carbon ring' ?
'seven carbon ring' ?
'eight carbon ring' ?
'three member heterocycle' ?
'four member heterocycle' ?
'five member heterocycle' ?
'six member heterocycle' ?
'seven member heterocycle' ?
'eight member heterocycle' ?
'benzyl group' ?
'phenyl group' ?
phenol ?
imidazole ?
'beta lactam' ?
methyl ?
methylene ?
stop_
save_
save__Chem_struct_descriptor.Type
_item_description.description
;
The type of descriptor provided.
;
_item.name '_Chem_struct_descriptor.Type'
_item.category_id 'Chem_struct_descriptor'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
linkage ?
'chemical fragment' ?
'functional group' ?
stop_
save_
save__Chem_struct_descriptor.Count
_item_description.description
;
The number of chemical structures of the same kind in the chemical compound.
;
_item.name '_Chem_struct_descriptor.Count'
_item.category_id 'Chem_struct_descriptor'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Chem_struct_descriptor.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_Chem_struct_descriptor.Software_ID'
_item.category_id 'Chem_struct_descriptor'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Chem_struct_descriptor.Software_label
_item_description.description
;
Pointer to a saveframe of the category software.
;
_item.name '_Chem_struct_descriptor.Software_label'
_item.category_id 'Chem_struct_descriptor'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Chem_struct_descriptor.Sf_ID
_item_description.description
;
Pointer to '_Chem_comp.Sf_ID'
;
_item.name '_Chem_struct_descriptor.Sf_ID'
_item.category_id 'Chem_struct_descriptor'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Chem_struct_descriptor.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Chem_struct_descriptor.Entry_ID'
_item.category_id 'Chem_struct_descriptor'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Chem_struct_descriptor.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Chem_struct_descriptor.Comp_ID'
_item.category_id 'Chem_struct_descriptor'
_item.mandatory_code yes
_item_type.code 'code'
save_
save_Chem_comp_descriptor
_category.description
;
Data items in the chem_comp_descriptor category provide string descriptors of component chemical structure.
;
_category.id 'Chem_comp_descriptor'
loop_
_category_key.name
'_Chem_comp_descriptor.Descriptor'
'_Chem_comp_descriptor.Type'
'_Chem_comp_descriptor.Program'
'_Chem_comp_descriptor.Program_version'
'_Chem_comp_descriptor.Entry_ID'
'_Chem_comp_descriptor.Comp_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'chem_comp'
stop_
save_
save__Chem_comp_descriptor.Descriptor
_item_description.description
;
This data item contains the descriptor value for this component.
;
_item.name '_Chem_comp_descriptor.Descriptor'
_item.category_id 'Chem_comp_descriptor'
_item.mandatory_code yes
_item_type.code 'text'
save_
save__Chem_comp_descriptor.Type
_item_description.description
;
This data item contains the descriptor type.
;
_item.name '_Chem_comp_descriptor.Type'
_item.category_id 'Chem_comp_descriptor'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
SMILES_CANONICAL 'Canonical SMILES descriptor'
SMILES_ISOMERIC 'Isomeric SMILES descriptor'
SMILES 'SMILES descriptor'
InChI 'InChI descriptor'
InChI_MAIN 'InChI descriptor- main layer'
InChI_MAIN_FORMULA 'InChI descriptor- main layer - chemical formula sub-layer'
InChI_MAIN_CONNECT 'InChI descriptor- main layer - atom connection sub-layer'
InChI_MAIN_HATOM 'InChI descriptor- main layer - hydrogen atom sub-layer'
InChI_CHARGE 'InChI descriptor- charge layer'
InChI_STEREO 'InChI descriptor- stereochemical layer'
InChI_ISOTOPE 'InChI descriptor- isotopic layer'
InChI_FIXEDH 'InChI descriptor- fixed hydrogren layer'
InChI_RECONNECT 'InChI descriptor- reconnected layer'
stop_
save_
save__Chem_comp_descriptor.Program
_item_description.description
;
This data item contains the name of the program or library used to compute
the descriptor.
;
_item.name '_Chem_comp_descriptor.Program'
_item.category_id 'Chem_comp_descriptor'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
ACD 'Advanced Chemistry Development'
OECHEM 'OpenEye OECHEM library'
CACTVS 'CACTVS program library'
DAYLIGHT 'Daylight program library'
OTHER 'Other program or library'
na 'not available'
stop_
save_
save__Chem_comp_descriptor.Program_version
_item_description.description
;
This data item contains the version of the program
;
_item.name '_Chem_comp_descriptor.Program_version'
_item.category_id 'Chem_comp_descriptor'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Chem_comp_descriptor.Sf_ID
_item_description.description
;
Pointer to '_Chem_comp.Sf_ID'
;
_item.name '_Chem_comp_descriptor.Sf_ID'
_item.category_id 'Chem_comp_descriptor'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Chem_comp_descriptor.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Chem_comp_descriptor.Entry_ID'
_item.category_id 'Chem_comp_descriptor'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Chem_comp_descriptor.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Chem_comp_descriptor.Comp_ID'
_item.category_id 'Chem_comp_descriptor'
_item.mandatory_code yes
_item_type.code 'code'
save_
save_Chem_comp_identifier
_category.description
;
Data items in the chem_comp_identifier category provide identifiers for chemical components.
;
_category.id 'Chem_comp_identifier'
loop_
_category_key.name
'_Chem_comp_identifier.Identifier'
'_Chem_comp_identifier.Type'
'_Chem_comp_identifier.Program'
'_Chem_comp_identifier.Program_version'
'_Chem_comp_identifier.Entry_ID'
'_Chem_comp_identifier.Comp_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'chem_comp'
stop_
save_
save__Chem_comp_identifier.Identifier
_item_description.description
;
This data item contains the identifier value for this component.
;
_item.name '_Chem_comp_identifier.Identifier'
_item.category_id 'Chem_comp_identifier'
_item.mandatory_code yes
_item_type.code 'text'
save_
save__Chem_comp_identifier.Type
_item_description.description
;
This data item contains the identifier type.
;
_item.name '_Chem_comp_identifier.Type'
_item.category_id 'Chem_comp_identifier'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
'common name' 'Common chemical name'
'systematic name' 'Systematic chemical name'
'CAS Registry number' 'Chemical Abstracts Registry Number'
'PUBCHEM Identifier' 'PubChem accession number'
'PUBCHEM CID' 'PubChem compound identifier'
'PUBCHEM SID' 'PubChem substance identifier'
'MDL Identifier' 'Molecular Design Limited Identifier'
stop_
save_
save__Chem_comp_identifier.Program
_item_description.description
;
This data item contains the name of the program or library used to compute
the identifier.
;
_item.name '_Chem_comp_identifier.Program'
_item.category_id 'Chem_comp_identifier'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
OECHEM 'OpenEye OECHEM program'
DAYLIGHT 'Daylight program library'
ACD 'Advanced Chemistry Development Naming Program'
AUTONOM 'Belstein AutoNom Naming Program'
OTHER 'Other program or library'
stop_
save_
save__Chem_comp_identifier.Program_version
_item_description.description
;
This data item contains the version of the program or library used to compute
the identifier.
;
_item.name '_Chem_comp_identifier.Program_version'
_item.category_id 'Chem_comp_identifier'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Chem_comp_identifier.Sf_ID
_item_description.description
;
Pointer to '_Chem_comp.Sf_ID'
;
_item.name '_Chem_comp_identifier.Sf_ID'
_item.category_id 'Chem_comp_identifier'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Chem_comp_identifier.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Chem_comp_identifier.Entry_ID'
_item.category_id 'Chem_comp_identifier'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Chem_comp_identifier.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Chem_comp_identifier.Comp_ID'
_item.category_id 'Chem_comp_identifier'
_item.mandatory_code yes
_item_type.code 'code'
save_
save_Chem_comp_systematic_name
_category.description
;
Items in the chem_comp_systematic_name category provide a list of systematic names for a chemical component and define the systematic naming systems.
;
_category.id 'Chem_comp_systematic_name'
loop_
_category_key.name
'_Chem_comp_systematic_name.Naming_system'
'_Chem_comp_systematic_name.Entry_ID'
'_Chem_comp_systematic_name.Comp_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'chem_comp'
stop_
save_
save__Chem_comp_systematic_name.Name
_item_description.description
;
A name for the chemical compound that has been defined by an official body
or is derived from rules defined by an official organization recognized by the
scientific community.
;
_item.name '_Chem_comp_systematic_name.Name'
_item.category_id 'Chem_comp_systematic_name'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Chem_comp_systematic_name.Naming_system
_item_description.description
;
An official method of nomenclature or defined set of nomenclature for chemical
compounds recognized by the scientific community.
;
_item.name '_Chem_comp_systematic_name.Naming_system'
_item.category_id 'Chem_comp_systematic_name'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
IUPAC ?
'CAS name' ?
'CAS registry number' ?
BMRB ?
'One letter code' ?
'Three letter code' ?
Beilstein ?
'Lignin abbreviation' ?
stop_
loop_
_item_examples.case
;
IUPAC
;
stop_
save_
save__Chem_comp_systematic_name.Sf_ID
_item_description.description
;
Pointer to '_Chem_comp.Sf_ID'
;
_item.name '_Chem_comp_systematic_name.Sf_ID'
_item.category_id 'Chem_comp_systematic_name'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Chem_comp_systematic_name.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Chem_comp_systematic_name.Entry_ID'
_item.category_id 'Chem_comp_systematic_name'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Chem_comp_systematic_name.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Chem_comp_systematic_name.Comp_ID'
_item.category_id 'Chem_comp_systematic_name'
_item.mandatory_code yes
_item_type.code 'code'
save_
save_Chem_comp_SMILES
_category.description
;
Items in the chem_comp_SMILES category define a SMILES string for a chemical component and the type of SMILES string that is provided.
;
_category.id 'Chem_comp_SMILES'
loop_
_category_key.name
'_Chem_comp_SMILES.Type'
'_Chem_comp_SMILES.String'
'_Chem_comp_SMILES.Entry_ID'
'_Chem_comp_SMILES.Comp_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'chem_comp'
stop_
save_
save__Chem_comp_SMILES.Type
_item_description.description
;
The type of SMILES string provided is defined by this tag value.
;
_item.name '_Chem_comp_SMILES.Type'
_item.category_id 'Chem_comp_SMILES'
_item.mandatory_code yes
_item_type.code 'line'
loop_
_item_examples.case
;
canonical; isomeric; unique
;
stop_
save_
save__Chem_comp_SMILES.String
_item_description.description
;
SMILES string for the chemical component.
;
_item.name '_Chem_comp_SMILES.String'
_item.category_id 'Chem_comp_SMILES'
_item.mandatory_code yes
_item_type.code 'text'
loop_
_item_examples.case
;
C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O
;
stop_
save_
save__Chem_comp_SMILES.Sf_ID
_item_description.description
;
Pointer to '_Chem_comp.Sf_ID'
;
_item.name '_Chem_comp_SMILES.Sf_ID'
_item.category_id 'Chem_comp_SMILES'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Chem_comp_SMILES.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Chem_comp_SMILES.Entry_ID'
_item.category_id 'Chem_comp_SMILES'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Chem_comp_SMILES.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Chem_comp_SMILES.Comp_ID'
_item.category_id 'Chem_comp_SMILES'
_item.mandatory_code yes
_item_type.code 'code'
save_
save_Chem_comp_keyword
_category.description
;
Items in the chem_comp_keyword category provide a list of keywords that describe a chemical component.
;
_category.id 'Chem_comp_keyword'
loop_
_category_key.name
'_Chem_comp_keyword.Keyword'
'_Chem_comp_keyword.Entry_ID'
'_Chem_comp_keyword.Comp_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'chem_comp'
stop_
save_
save__Chem_comp_keyword.Keyword
_item_description.description
;
A keyword or brief phrase describing the chemical compound.
;
_item.name '_Chem_comp_keyword.Keyword'
_item.category_id 'Chem_comp_keyword'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Chem_comp_keyword.Sf_ID
_item_description.description
;
Pointer to '_Chem_comp.Sf_ID'
;
_item.name '_Chem_comp_keyword.Sf_ID'
_item.category_id 'Chem_comp_keyword'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Chem_comp_keyword.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Chem_comp_keyword.Entry_ID'
_item.category_id 'Chem_comp_keyword'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Chem_comp_keyword.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Chem_comp_keyword.Comp_ID'
_item.category_id 'Chem_comp_keyword'
_item.mandatory_code yes
_item_type.code 'code'
save_
save_PDBX_chem_comp_feature
_category.description
;
NOT AVAILABLE
;
_category.id 'PDBX_chem_comp_feature'
loop_
_category_key.name
'_PDBX_chem_comp_feature.Type'
'_PDBX_chem_comp_feature.Value'
'_PDBX_chem_comp_feature.Source'
'_PDBX_chem_comp_feature.Entry_ID'
'_PDBX_chem_comp_feature.Comp_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'chem_comp'
stop_
save_
save__PDBX_chem_comp_feature.Type
_item_description.description
;
The component feature type.
;
_item.name '_PDBX_chem_comp_feature.Type'
_item.category_id 'PDBX_chem_comp_feature'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__PDBX_chem_comp_feature.Value
_item_description.description
;
The component feature value.
;
_item.name '_PDBX_chem_comp_feature.Value'
_item.category_id 'PDBX_chem_comp_feature'
_item.mandatory_code yes
_item_type.code 'text'
save_
save__PDBX_chem_comp_feature.Source
_item_description.description
;
The information source for the component feature.
;
_item.name '_PDBX_chem_comp_feature.Source'
_item.category_id 'PDBX_chem_comp_feature'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__PDBX_chem_comp_feature.Support
_item_description.description
;
The supporting evidence for this feature.
;
_item.name '_PDBX_chem_comp_feature.Support'
_item.category_id 'PDBX_chem_comp_feature'
_item.mandatory_code no
_item_type.code 'text'
save_
save__PDBX_chem_comp_feature.Sf_ID
_item_description.description
;
Pointer to '_Chem_comp.Sf_ID'
;
_item.name '_PDBX_chem_comp_feature.Sf_ID'
_item.category_id 'PDBX_chem_comp_feature'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__PDBX_chem_comp_feature.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_PDBX_chem_comp_feature.Entry_ID'
_item.category_id 'PDBX_chem_comp_feature'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__PDBX_chem_comp_feature.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_PDBX_chem_comp_feature.Comp_ID'
_item.category_id 'PDBX_chem_comp_feature'
_item.mandatory_code yes
_item_type.code 'code'
save_
save_Characteristic
_category.description
;
Items in the characteristics category define specific physical characteristics for a chemical component and links to the source of the information.
;
_category.id 'Characteristic'
loop_
_category_key.name
'_Characteristic.ID'
'_Characteristic.Entry_ID'
'_Characteristic.Comp_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'chem_comp'
stop_
save_
save__Characteristic.ID
_item_description.description
;
A value that uniquely identifies each characteristic provided in the list.
;
_item.name '_Characteristic.ID'
_item.category_id 'Characteristic'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Characteristic.Name
_item_description.description
;
Name for the reported characteristic of the chemical component.
;
_item.name '_Characteristic.Name'
_item.category_id 'Characteristic'
_item.mandatory_code yes
_item_type.code 'line'
loop_
_item_examples.case
;
UV absorption maximum
;
stop_
save_
save__Characteristic.Atom_ID
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Characteristic.Atom_ID'
_item.category_id 'Characteristic'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Characteristic.Chemical_group
_item_description.description
;
Chemical group that is responsible for the observed characteristic of the
chemical component.
;
_item.name '_Characteristic.Chemical_group'
_item.category_id 'Characteristic'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Characteristic.Val
_item_description.description
;
Value for the defined characteristic of the chemical component.
;
_item.name '_Characteristic.Val'
_item.category_id 'Characteristic'
_item.mandatory_code yes
_item_type.code 'float'
save_
save__Characteristic.Val_err
_item_description.description
;
Estimated error in the reported characteristic of the chemical component.
;
_item.name '_Characteristic.Val_err'
_item.category_id 'Characteristic'
_item.mandatory_code yes
_item_type.code 'float'
save_
save__Characteristic.Source
_item_description.description
;
Experimental source for the value reported for the chemical component.
;
_item.name '_Characteristic.Source'
_item.category_id 'Characteristic'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Characteristic.Citation_ID
_item_description.description
;
Pointer to '_Citation.ID'
;
_item.name '_Characteristic.Citation_ID'
_item.category_id 'Characteristic'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Characteristic.Citation_label
_item_description.description
;
Pointer to a saveframe of the category citation.
;
_item.name '_Characteristic.Citation_label'
_item.category_id 'Characteristic'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Characteristic.Sf_ID
_item_description.description
;
Pointer to '_Chem_comp.Sf_ID'
;
_item.name '_Characteristic.Sf_ID'
_item.category_id 'Characteristic'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Characteristic.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Characteristic.Entry_ID'
_item.category_id 'Characteristic'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Characteristic.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Characteristic.Comp_ID'
_item.category_id 'Characteristic'
_item.mandatory_code yes
_item_type.code 'code'
save_
save_Chem_comp_atom
_category.description
;
Items in the chem_comp_atom category define the atoms in a chemical component, the name for each atom, and characteristics of each atom in the chemical component.
;
_category.id 'Chem_comp_atom'
loop_
_category_key.name
'_Chem_comp_atom.Atom_ID'
'_Chem_comp_atom.Entry_ID'
'_Chem_comp_atom.Comp_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'chem_comp'
stop_
save_
save__Chem_comp_atom.Atom_ID
_item_description.description
;
The value of _chem_comp_atom.atom_ID must uniquely identify each atom in
each monomer in the CHEM_COMP_ATOM list.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Chem_comp_atom.Atom_ID' 'Chem_comp_atom' yes
'_Bond.Atom_ID_1' 'Bond' yes
'_Bond.Atom_ID_2' 'Bond' yes
'_Entity_deleted_atom.Atom_ID' 'Entity_deleted_atom' yes
'_Angle.Atom_ID_1' 'Angle' yes
'_Angle.Atom_ID_2' 'Angle' yes
'_Angle.Atom_ID_3' 'Angle' yes
'_Torsion_angle.Atom_ID_1' 'Torsion_angle' yes
'_Torsion_angle.Atom_ID_2' 'Torsion_angle' yes
'_Torsion_angle.Atom_ID_3' 'Torsion_angle' yes
'_Torsion_angle.Atom_ID_4' 'Torsion_angle' yes
'_Assembly_segment.Atom_ID' 'Assembly_segment' yes
'_Author_annotation.Atom_ID' 'Author_annotation' yes
'_Entity_atom_list.Atom_ID' 'Entity_atom_list' yes
'_Entity_chem_comp_deleted_atom.Atom_ID' 'Entity_chem_comp_deleted_atom' yes
'_Entity_bond.Atom_ID_1' 'Entity_bond' yes
'_Entity_bond.Atom_ID_2' 'Entity_bond' yes
'_Characteristic.Atom_ID' 'Characteristic' yes
'_Atom_nomenclature.Atom_ID' 'Atom_nomenclature' yes
'_Chem_comp_bond.Atom_ID_1' 'Chem_comp_bond' yes
'_Chem_comp_bond.Atom_ID_2' 'Chem_comp_bond' yes
'_Chem_comp_tor.Atom_ID_1' 'Chem_comp_tor' yes
'_Chem_comp_tor.Atom_ID_2' 'Chem_comp_tor' yes
'_Chem_comp_tor.Atom_ID_3' 'Chem_comp_tor' yes
'_Chem_comp_tor.Atom_ID_4' 'Chem_comp_tor' yes
'_Chem_comp_angle.Atom_ID_1' 'Chem_comp_angle' yes
'_Chem_comp_angle.Atom_ID_2' 'Chem_comp_angle' yes
'_Chem_comp_angle.Atom_ID_3' 'Chem_comp_angle' yes
'_Sample_component_atom_isotope.Atom_ID' 'Sample_component_atom_isotope' yes
'_Atom_chem_shift.Atom_ID' 'Atom_chem_shift' yes
'_Theoretical_chem_shift.Atom_ID' 'Theoretical_chem_shift' yes
'_Coupling_constant.Atom_ID_1' 'Coupling_constant' yes
'_Coupling_constant.Atom_ID_2' 'Coupling_constant' yes
'_Theoretical_coupling_constant.Atom_ID_1' 'Theoretical_coupling_constant' yes
'_Theoretical_coupling_constant.Atom_ID_2' 'Theoretical_coupling_constant' yes
'_Assigned_peak_chem_shift.Atom_ID' 'Assigned_peak_chem_shift' yes
'_Peak_row_format.Atom_ID_1' 'Peak_row_format' yes
'_Peak_row_format.Atom_ID_2' 'Peak_row_format' yes
'_Peak_row_format.Atom_ID_3' 'Peak_row_format' yes
'_Peak_row_format.Atom_ID_4' 'Peak_row_format' yes
'_Peak_row_format.Atom_ID_5' 'Peak_row_format' yes
'_Assigned_spectral_transition.Atom_ID' 'Assigned_spectral_transition' yes
'_Resonance_assignment.Atom_ID' 'Resonance_assignment' yes
'_Isotope_effect.Atom_ID' 'Isotope_effect' yes
'_Isotope_label_pattern.Atom_ID' 'Isotope_label_pattern' yes
'_Chem_shift_perturbation.Atom_ID' 'Chem_shift_perturbation' yes
'_CS_anisotropy.Atom_ID' 'CS_anisotropy' yes
'_RDC.Atom_ID_1' 'RDC' yes
'_RDC.Atom_ID_2' 'RDC' yes
'_Dipolar_coupling.Atom_ID_1' 'Dipolar_coupling' yes
'_Dipolar_coupling.Atom_ID_2' 'Dipolar_coupling' yes
'_Spectral_density.Atom_ID' 'Spectral_density' yes
'_Other_data.Atom_ID' 'Other_data' yes
'_Chemical_rate.Atom_ID' 'Chemical_rate' yes
'_H_exch_rate.Atom_ID' 'H_exch_rate' yes
'_H_exch_protection_factor.Atom_ID' 'H_exch_protection_factor' yes
'_Homonucl_NOE.Atom_ID_1' 'Homonucl_NOE' yes
'_Homonucl_NOE.Atom_ID_2' 'Homonucl_NOE' yes
'_Heteronucl_NOE.Atom_ID_1' 'Heteronucl_NOE' yes
'_Heteronucl_NOE.Atom_ID_2' 'Heteronucl_NOE' yes
'_Theoretical_heteronucl_NOE.Atom_ID_1' 'Theoretical_heteronucl_NOE' yes
'_Theoretical_heteronucl_NOE.Atom_ID_2' 'Theoretical_heteronucl_NOE' yes
'_T1.Atom_ID' 'T1' yes
'_Theoretical_T1.Atom_ID' 'Theoretical_T1' yes
'_T1rho.Atom_ID' 'T1rho' yes
'_T2.Atom_ID' 'T2' yes
'_Theoretical_T2.Atom_ID' 'Theoretical_T2' yes
'_Auto_relaxation.Atom_ID' 'Auto_relaxation' yes
'_Theoretical_auto_relaxation.Atom_ID' 'Theoretical_auto_relaxation' yes
'_Dipole_dipole_relax.Atom_ID_1' 'Dipole_dipole_relax' yes
'_Dipole_dipole_relax.Atom_ID_2' 'Dipole_dipole_relax' yes
'_Cross_correlation_DD.Dipole_1_atom_ID_1' 'Cross_correlation_DD' yes
'_Cross_correlation_DD.Dipole_1_atom_ID_2' 'Cross_correlation_DD' yes
'_Cross_correlation_DD.Dipole_2_atom_ID_1' 'Cross_correlation_DD' yes
'_Cross_correlation_DD.Dipole_2_atom_ID_2' 'Cross_correlation_DD' yes
'_Theoretical_cross_correlation_DD.Dipole_1_atom_ID_1' 'Theoretical_cross_correlation_DD' yes
'_Theoretical_cross_correlation_DD.Dipole_1_atom_ID_2' 'Theoretical_cross_correlation_DD' yes
'_Theoretical_cross_correlation_DD.Dipole_2_atom_ID_1' 'Theoretical_cross_correlation_DD' yes
'_Theoretical_cross_correlation_DD.Dipole_2_atom_ID_2' 'Theoretical_cross_correlation_DD' yes
'_Cross_correlation_D_CSA.Dipole_atom_ID_1' 'Cross_correlation_D_CSA' yes
'_Cross_correlation_D_CSA.Dipole_atom_ID_2' 'Cross_correlation_D_CSA' yes
'_Cross_correlation_D_CSA.CSA_atom_ID_1' 'Cross_correlation_D_CSA' yes
'_Cross_correlation_D_CSA.CSA_atom_ID_2' 'Cross_correlation_D_CSA' yes
'_Order_param.Atom_ID' 'Order_param' yes
'_PH_titr_result.Atm_obs_atom_ID' 'PH_titr_result' yes
'_PH_titr_result.Atm_titr_atom_ID' 'PH_titr_result' yes
'_D_H_fractionation_factor.Atom_ID' 'D_H_fractionation_factor' yes
'_Binding_result.Atm_obs_atom_ID' 'Binding_result' yes
'_Deduced_secd_struct_feature.Atom_ID' 'Deduced_secd_struct_feature' yes
'_Deduced_H_bond.Donor_atom_ID' 'Deduced_H_bond' yes
'_Deduced_H_bond.Heavy_atom_atom_ID_1' 'Deduced_H_bond' yes
'_Deduced_H_bond.Heavy_atom_atom_ID_2' 'Deduced_H_bond' yes
'_Deduced_H_bond.H_atom_ID' 'Deduced_H_bond' yes
'_Atom_site.Label_atom_ID' 'Atom_site' yes
'_Rep_conf.Atom_ID' 'Rep_conf' yes
'_Tertiary_struct.Atom_ID' 'Tertiary_struct' yes
'_Bond_annotation.Atom_ID_1' 'Bond_annotation' yes
'_Bond_annotation.Atom_ID_2' 'Bond_annotation' yes
'_Structure_interaction.Atom_ID_1' 'Structure_interaction' yes
'_Structure_interaction.Atom_ID_2' 'Structure_interaction' yes
'_Tensor.Atom_ID' 'Tensor' yes
'_Interatomic_dist.Atom_ID_1' 'Interatomic_dist' yes
'_Interatomic_dist.Atom_ID_2' 'Interatomic_dist' yes
'_Gen_dist_constraint.Atom_ID_1' 'Gen_dist_constraint' yes
'_Gen_dist_constraint.Atom_ID_2' 'Gen_dist_constraint' yes
'_Dist_constraint.Atom_ID' 'Dist_constraint' yes
'_Floating_chirality.Atom_ID_1' 'Floating_chirality' yes
'_Floating_chirality.Atom_ID_2' 'Floating_chirality' yes
'_Torsion_angle_constraint.Atom_ID_1' 'Torsion_angle_constraint' yes
'_Torsion_angle_constraint.Atom_ID_2' 'Torsion_angle_constraint' yes
'_Torsion_angle_constraint.Atom_ID_3' 'Torsion_angle_constraint' yes
'_Torsion_angle_constraint.Atom_ID_4' 'Torsion_angle_constraint' yes
'_RDC_constraint.Atom_ID_1' 'RDC_constraint' yes
'_RDC_constraint.Atom_ID_2' 'RDC_constraint' yes
'_J_three_bond_constraint.Atom_ID_1' 'J_three_bond_constraint' yes
'_J_three_bond_constraint.Atom_ID_2' 'J_three_bond_constraint' yes
'_J_three_bond_constraint.Atom_ID_3' 'J_three_bond_constraint' yes
'_J_three_bond_constraint.Atom_ID_4' 'J_three_bond_constraint' yes
'_CA_CB_constraint.Atom_ID_1' 'CA_CB_constraint' yes
'_CA_CB_constraint.Atom_ID_2' 'CA_CB_constraint' yes
'_CA_CB_constraint.Atom_ID_3' 'CA_CB_constraint' yes
'_CA_CB_constraint.Atom_ID_4' 'CA_CB_constraint' yes
'_CA_CB_constraint.Atom_ID_5' 'CA_CB_constraint' yes
'_H_chem_shift_constraint.Atom_ID' 'H_chem_shift_constraint' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Bond.Atom_ID_1' '_Chem_comp_atom.Atom_ID'
'_Bond.Atom_ID_2' '_Chem_comp_atom.Atom_ID'
'_Entity_deleted_atom.Atom_ID' '_Chem_comp_atom.Atom_ID'
'_Angle.Atom_ID_1' '_Chem_comp_atom.Atom_ID'
'_Angle.Atom_ID_2' '_Chem_comp_atom.Atom_ID'
'_Angle.Atom_ID_3' '_Chem_comp_atom.Atom_ID'
'_Torsion_angle.Atom_ID_1' '_Chem_comp_atom.Atom_ID'
'_Torsion_angle.Atom_ID_2' '_Chem_comp_atom.Atom_ID'
'_Torsion_angle.Atom_ID_3' '_Chem_comp_atom.Atom_ID'
'_Torsion_angle.Atom_ID_4' '_Chem_comp_atom.Atom_ID'
'_Assembly_segment.Atom_ID' '_Chem_comp_atom.Atom_ID'
'_Author_annotation.Atom_ID' '_Chem_comp_atom.Atom_ID'
'_Entity_atom_list.Atom_ID' '_Chem_comp_atom.Atom_ID'
'_Entity_chem_comp_deleted_atom.Atom_ID' '_Chem_comp_atom.Atom_ID'
'_Entity_bond.Atom_ID_1' '_Chem_comp_atom.Atom_ID'
'_Entity_bond.Atom_ID_2' '_Chem_comp_atom.Atom_ID'
'_Characteristic.Atom_ID' '_Chem_comp_atom.Atom_ID'
'_Atom_nomenclature.Atom_ID' '_Chem_comp_atom.Atom_ID'
'_Chem_comp_bond.Atom_ID_1' '_Chem_comp_atom.Atom_ID'
'_Chem_comp_bond.Atom_ID_2' '_Chem_comp_atom.Atom_ID'
'_Chem_comp_tor.Atom_ID_1' '_Chem_comp_atom.Atom_ID'
'_Chem_comp_tor.Atom_ID_2' '_Chem_comp_atom.Atom_ID'
'_Chem_comp_tor.Atom_ID_3' '_Chem_comp_atom.Atom_ID'
'_Chem_comp_tor.Atom_ID_4' '_Chem_comp_atom.Atom_ID'
'_Chem_comp_angle.Atom_ID_1' '_Chem_comp_atom.Atom_ID'
'_Chem_comp_angle.Atom_ID_2' '_Chem_comp_atom.Atom_ID'
'_Chem_comp_angle.Atom_ID_3' '_Chem_comp_atom.Atom_ID'
'_Sample_component_atom_isotope.Atom_ID' '_Chem_comp_atom.Atom_ID'
'_Atom_chem_shift.Atom_ID' '_Chem_comp_atom.Atom_ID'
'_Theoretical_chem_shift.Atom_ID' '_Chem_comp_atom.Atom_ID'
'_Coupling_constant.Atom_ID_1' '_Chem_comp_atom.Atom_ID'
'_Coupling_constant.Atom_ID_2' '_Chem_comp_atom.Atom_ID'
'_Theoretical_coupling_constant.Atom_ID_1' '_Chem_comp_atom.Atom_ID'
'_Theoretical_coupling_constant.Atom_ID_2' '_Chem_comp_atom.Atom_ID'
'_Assigned_peak_chem_shift.Atom_ID' '_Chem_comp_atom.Atom_ID'
'_Peak_row_format.Atom_ID_1' '_Chem_comp_atom.Atom_ID'
'_Peak_row_format.Atom_ID_2' '_Chem_comp_atom.Atom_ID'
'_Peak_row_format.Atom_ID_3' '_Chem_comp_atom.Atom_ID'
'_Peak_row_format.Atom_ID_4' '_Chem_comp_atom.Atom_ID'
'_Peak_row_format.Atom_ID_5' '_Chem_comp_atom.Atom_ID'
'_Assigned_spectral_transition.Atom_ID' '_Chem_comp_atom.Atom_ID'
'_Resonance_assignment.Atom_ID' '_Chem_comp_atom.Atom_ID'
'_Isotope_effect.Atom_ID' '_Chem_comp_atom.Atom_ID'
'_Isotope_label_pattern.Atom_ID' '_Chem_comp_atom.Atom_ID'
'_Chem_shift_perturbation.Atom_ID' '_Chem_comp_atom.Atom_ID'
'_CS_anisotropy.Atom_ID' '_Chem_comp_atom.Atom_ID'
'_RDC.Atom_ID_1' '_Chem_comp_atom.Atom_ID'
'_RDC.Atom_ID_2' '_Chem_comp_atom.Atom_ID'
'_Dipolar_coupling.Atom_ID_1' '_Chem_comp_atom.Atom_ID'
'_Dipolar_coupling.Atom_ID_2' '_Chem_comp_atom.Atom_ID'
'_Spectral_density.Atom_ID' '_Chem_comp_atom.Atom_ID'
'_Other_data.Atom_ID' '_Chem_comp_atom.Atom_ID'
'_Chemical_rate.Atom_ID' '_Chem_comp_atom.Atom_ID'
'_H_exch_rate.Atom_ID' '_Chem_comp_atom.Atom_ID'
'_H_exch_protection_factor.Atom_ID' '_Chem_comp_atom.Atom_ID'
'_Homonucl_NOE.Atom_ID_1' '_Chem_comp_atom.Atom_ID'
'_Homonucl_NOE.Atom_ID_2' '_Chem_comp_atom.Atom_ID'
'_Heteronucl_NOE.Atom_ID_1' '_Chem_comp_atom.Atom_ID'
'_Heteronucl_NOE.Atom_ID_2' '_Chem_comp_atom.Atom_ID'
'_Theoretical_heteronucl_NOE.Atom_ID_1' '_Chem_comp_atom.Atom_ID'
'_Theoretical_heteronucl_NOE.Atom_ID_2' '_Chem_comp_atom.Atom_ID'
'_T1.Atom_ID' '_Chem_comp_atom.Atom_ID'
'_Theoretical_T1.Atom_ID' '_Chem_comp_atom.Atom_ID'
'_T1rho.Atom_ID' '_Chem_comp_atom.Atom_ID'
'_T2.Atom_ID' '_Chem_comp_atom.Atom_ID'
'_Theoretical_T2.Atom_ID' '_Chem_comp_atom.Atom_ID'
'_Auto_relaxation.Atom_ID' '_Chem_comp_atom.Atom_ID'
'_Theoretical_auto_relaxation.Atom_ID' '_Chem_comp_atom.Atom_ID'
'_Dipole_dipole_relax.Atom_ID_1' '_Chem_comp_atom.Atom_ID'
'_Dipole_dipole_relax.Atom_ID_2' '_Chem_comp_atom.Atom_ID'
'_Cross_correlation_DD.Dipole_1_atom_ID_1' '_Chem_comp_atom.Atom_ID'
'_Cross_correlation_DD.Dipole_1_atom_ID_2' '_Chem_comp_atom.Atom_ID'
'_Cross_correlation_DD.Dipole_2_atom_ID_1' '_Chem_comp_atom.Atom_ID'
'_Cross_correlation_DD.Dipole_2_atom_ID_2' '_Chem_comp_atom.Atom_ID'
'_Theoretical_cross_correlation_DD.Dipole_1_atom_ID_1' '_Chem_comp_atom.Atom_ID'
'_Theoretical_cross_correlation_DD.Dipole_1_atom_ID_2' '_Chem_comp_atom.Atom_ID'
'_Theoretical_cross_correlation_DD.Dipole_2_atom_ID_1' '_Chem_comp_atom.Atom_ID'
'_Theoretical_cross_correlation_DD.Dipole_2_atom_ID_2' '_Chem_comp_atom.Atom_ID'
'_Cross_correlation_D_CSA.Dipole_atom_ID_1' '_Chem_comp_atom.Atom_ID'
'_Cross_correlation_D_CSA.Dipole_atom_ID_2' '_Chem_comp_atom.Atom_ID'
'_Cross_correlation_D_CSA.CSA_atom_ID_1' '_Chem_comp_atom.Atom_ID'
'_Cross_correlation_D_CSA.CSA_atom_ID_2' '_Chem_comp_atom.Atom_ID'
'_Order_param.Atom_ID' '_Chem_comp_atom.Atom_ID'
'_PH_titr_result.Atm_obs_atom_ID' '_Chem_comp_atom.Atom_ID'
'_PH_titr_result.Atm_titr_atom_ID' '_Chem_comp_atom.Atom_ID'
'_D_H_fractionation_factor.Atom_ID' '_Chem_comp_atom.Atom_ID'
'_Binding_result.Atm_obs_atom_ID' '_Chem_comp_atom.Atom_ID'
'_Deduced_secd_struct_feature.Atom_ID' '_Chem_comp_atom.Atom_ID'
'_Deduced_H_bond.Donor_atom_ID' '_Chem_comp_atom.Atom_ID'
'_Deduced_H_bond.Heavy_atom_atom_ID_1' '_Chem_comp_atom.Atom_ID'
'_Deduced_H_bond.Heavy_atom_atom_ID_2' '_Chem_comp_atom.Atom_ID'
'_Deduced_H_bond.H_atom_ID' '_Chem_comp_atom.Atom_ID'
'_Atom_site.Label_atom_ID' '_Chem_comp_atom.Atom_ID'
'_Rep_conf.Atom_ID' '_Chem_comp_atom.Atom_ID'
'_Tertiary_struct.Atom_ID' '_Chem_comp_atom.Atom_ID'
'_Bond_annotation.Atom_ID_1' '_Chem_comp_atom.Atom_ID'
'_Bond_annotation.Atom_ID_2' '_Chem_comp_atom.Atom_ID'
'_Structure_interaction.Atom_ID_1' '_Chem_comp_atom.Atom_ID'
'_Structure_interaction.Atom_ID_2' '_Chem_comp_atom.Atom_ID'
'_Tensor.Atom_ID' '_Chem_comp_atom.Atom_ID'
'_Interatomic_dist.Atom_ID_1' '_Chem_comp_atom.Atom_ID'
'_Interatomic_dist.Atom_ID_2' '_Chem_comp_atom.Atom_ID'
'_Gen_dist_constraint.Atom_ID_1' '_Chem_comp_atom.Atom_ID'
'_Gen_dist_constraint.Atom_ID_2' '_Chem_comp_atom.Atom_ID'
'_Dist_constraint.Atom_ID' '_Chem_comp_atom.Atom_ID'
'_Floating_chirality.Atom_ID_1' '_Chem_comp_atom.Atom_ID'
'_Floating_chirality.Atom_ID_2' '_Chem_comp_atom.Atom_ID'
'_Torsion_angle_constraint.Atom_ID_1' '_Chem_comp_atom.Atom_ID'
'_Torsion_angle_constraint.Atom_ID_2' '_Chem_comp_atom.Atom_ID'
'_Torsion_angle_constraint.Atom_ID_3' '_Chem_comp_atom.Atom_ID'
'_Torsion_angle_constraint.Atom_ID_4' '_Chem_comp_atom.Atom_ID'
'_RDC_constraint.Atom_ID_1' '_Chem_comp_atom.Atom_ID'
'_RDC_constraint.Atom_ID_2' '_Chem_comp_atom.Atom_ID'
'_J_three_bond_constraint.Atom_ID_1' '_Chem_comp_atom.Atom_ID'
'_J_three_bond_constraint.Atom_ID_2' '_Chem_comp_atom.Atom_ID'
'_J_three_bond_constraint.Atom_ID_3' '_Chem_comp_atom.Atom_ID'
'_J_three_bond_constraint.Atom_ID_4' '_Chem_comp_atom.Atom_ID'
'_CA_CB_constraint.Atom_ID_1' '_Chem_comp_atom.Atom_ID'
'_CA_CB_constraint.Atom_ID_2' '_Chem_comp_atom.Atom_ID'
'_CA_CB_constraint.Atom_ID_3' '_Chem_comp_atom.Atom_ID'
'_CA_CB_constraint.Atom_ID_4' '_Chem_comp_atom.Atom_ID'
'_CA_CB_constraint.Atom_ID_5' '_Chem_comp_atom.Atom_ID'
'_H_chem_shift_constraint.Atom_ID' '_Chem_comp_atom.Atom_ID'
stop_
_item_type.code 'atcode'
save_
save__Chem_comp_atom.BMRB_code
_item_description.description
;
A code assigned to the atom by BMRB that is unique within the chemical compound.
;
_item.name '_Chem_comp_atom.BMRB_code'
_item.category_id 'Chem_comp_atom'
_item.mandatory_code no
_item_type.code 'atcode'
save_
save__Chem_comp_atom.PDB_atom_ID
_item_description.description
;
Name given to the atom by the PDB.
;
_item.name '_Chem_comp_atom.PDB_atom_ID'
_item.category_id 'Chem_comp_atom'
_item.mandatory_code no
_item_type.code 'atcode'
save_
save__Chem_comp_atom.Alt_atom_ID
_item_description.description
;
An alternative identifier for the atom. This data item would be used in
cases where alternative nomenclatures exist for labelling atoms in a group.
;
_item.name '_Chem_comp_atom.Alt_atom_ID'
_item.category_id 'Chem_comp_atom'
_item.mandatory_code no
_item_type.code 'atcode'
save_
save__Chem_comp_atom.Auth_atom_ID
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Chem_comp_atom.Auth_atom_ID'
_item.category_id 'Chem_comp_atom'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__Chem_comp_atom.Type_symbol
_item_description.description
;
The IUPAC symbol used for the atom (H; C; P; O; S).
;
_item.name '_Chem_comp_atom.Type_symbol'
_item.category_id 'Chem_comp_atom'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Chem_comp_atom.Isotope_number
_item_description.description
;
Mass number assigned to the atom.
;
_item.name '_Chem_comp_atom.Isotope_number'
_item.category_id 'Chem_comp_atom'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Chem_comp_atom.Chirality
_item_description.description
;
The chiral or prochiral characteristic of the atom.
;
_item.name '_Chem_comp_atom.Chirality'
_item.category_id 'Chem_comp_atom'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag yes
_item_type.code 'code'
loop_
_item_enumeration.value
_item_enumeration.detail
N 'atom is not a chiral center'
E '(E)- alkene (German, entgegen = opposite)'
Z '(Z)- alkene (German, zusammen = together)'
R 'rectus - right handed configuration'
S 'sinister - left handed configuration'
pro-R 'If substituted for a higher molecular weight entity will make the attached atom an R chiral center'
pro-S 'If substituted for a higher molecular weight entity will make the attached atom an S chiral center'
stop_
loop_
_item_examples.case
;
R;S;E;Z;pro-R;pro-S
;
stop_
save_
save__Chem_comp_atom.Stereo_config
_item_description.description
;
The chiral configuration of the atom that is a chiral center.
;
_item.name '_Chem_comp_atom.Stereo_config'
_item.category_id 'Chem_comp_atom'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag yes
_item_type.code 'ucode'
loop_
_item_enumeration.value
_item_enumeration.detail
N 'atom is not a chiral center'
E '(E)- alkene (German, entgegen = opposite)'
Z '(Z)- alkene (German, zusammen = together)'
R 'rectus - right handed configuration'
S 'sinister - left handed configuration'
stop_
loop_
_item_examples.case
;
E;Z;N
;
stop_
save_
save__Chem_comp_atom.Charge
_item_description.description
;
The net integer charge assigned to this atom. This is the formal charge
assignment normally found in chemical diagrams.
;
_item.name '_Chem_comp_atom.Charge'
_item.category_id 'Chem_comp_atom'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Chem_comp_atom.Partial_charge
_item_description.description
;
The partial charge assigned to this atom.
;
_item.name '_Chem_comp_atom.Partial_charge'
_item.category_id 'Chem_comp_atom'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Chem_comp_atom.Oxidation_number
_item_description.description
;
The oxidation number for the atom.
;
_item.name '_Chem_comp_atom.Oxidation_number'
_item.category_id 'Chem_comp_atom'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Chem_comp_atom.Unpaired_electron_number
_item_description.description
;
The number of unpaired electrons on the atom.
;
_item.name '_Chem_comp_atom.Unpaired_electron_number'
_item.category_id 'Chem_comp_atom'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Chem_comp_atom.Align
_item_description.description
;
Determines which column the atom name appears within the PDB coordinate
files. The possible values are 0 or 1.
;
_item.name '_Chem_comp_atom.Align'
_item.category_id 'Chem_comp_atom'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Chem_comp_atom.Aromatic_flag
_item_description.description
;
A flag indicating an aromatic atom.
;
_item.name '_Chem_comp_atom.Aromatic_flag'
_item.category_id 'Chem_comp_atom'
_item.mandatory_code no
_item_type.code 'yes_no'
loop_
_item_examples.case
;
yes
;
stop_
save_
save__Chem_comp_atom.Leaving_atom_flag
_item_description.description
;
A flag indicating a leaving atom.
;
_item.name '_Chem_comp_atom.Leaving_atom_flag'
_item.category_id 'Chem_comp_atom'
_item.mandatory_code no
_item_type.code 'yes_no'
save_
save__Chem_comp_atom.Substruct_code
_item_description.description
;
This data item assigns the atom to a substructure of the component, if
appropriate.
;
_item.name '_Chem_comp_atom.Substruct_code'
_item.category_id 'Chem_comp_atom'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag yes
_item_type.code 'ucode'
loop_
_item_enumeration.value
_item_enumeration.detail
main 'main chain of an amino acid'
side 'side chain of an amino acid'
base 'base of a nucleic acid'
phos 'phosphate of a nucleic acid'
sugar 'sugar of a nucleic acid'
none 'not appropriate for this monomer'
stop_
save_
save__Chem_comp_atom.Ionizable
_item_description.description
;
A code indicating the potential for the atom to be in an ionized state.
;
_item.name '_Chem_comp_atom.Ionizable'
_item.category_id 'Chem_comp_atom'
_item.mandatory_code no
_item_type.code 'yes_no'
save_
save__Chem_comp_atom.Drawing_2D_coord_x
_item_description.description
;
X coordinate of a data point in a two-dimensional drawing of the chemical
compound.
;
_item.name '_Chem_comp_atom.Drawing_2D_coord_x'
_item.category_id 'Chem_comp_atom'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Chem_comp_atom.Drawing_2D_coord_y
_item_description.description
;
Y coordinate of a data point in a two-dimensional drawing of the chemical
compound.
;
_item.name '_Chem_comp_atom.Drawing_2D_coord_y'
_item.category_id 'Chem_comp_atom'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Chem_comp_atom.Model_Cartn_x
_item_description.description
;
X coordinate in a Cartesian system for an atom in the chemical compound.
;
_item.name '_Chem_comp_atom.Model_Cartn_x'
_item.category_id 'Chem_comp_atom'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Chem_comp_atom.Model_Cartn_x_esd
_item_description.description
;
The standard uncertainty (estimated standard deviation) of _chem_comp_atom.model_Cartn_x.
;
_item.name '_Chem_comp_atom.Model_Cartn_x_esd'
_item.category_id 'Chem_comp_atom'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Chem_comp_atom.Model_Cartn_y
_item_description.description
;
Y coordinate in a Cartesian system for an atom in the chemical compound.
;
_item.name '_Chem_comp_atom.Model_Cartn_y'
_item.category_id 'Chem_comp_atom'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Chem_comp_atom.Model_Cartn_y_esd
_item_description.description
;
The standard uncertainty (estimated standard deviation) of _chem_comp_atom.model_Cartn_y.
;
_item.name '_Chem_comp_atom.Model_Cartn_y_esd'
_item.category_id 'Chem_comp_atom'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Chem_comp_atom.Model_Cartn_z
_item_description.description
;
Z coordinate in a Cartesian system for an atom in the chemical compound.
;
_item.name '_Chem_comp_atom.Model_Cartn_z'
_item.category_id 'Chem_comp_atom'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Chem_comp_atom.Model_Cartn_z_esd
_item_description.description
;
The standard uncertainty (estimated standard deviation) of _chem_comp_atom.model_Cartn_z.
;
_item.name '_Chem_comp_atom.Model_Cartn_z_esd'
_item.category_id 'Chem_comp_atom'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Chem_comp_atom.Model_Cartn_x_ideal
_item_description.description
;
Computed idealized coordinates, x component of the vector (in Angstroms)
;
_item.name '_Chem_comp_atom.Model_Cartn_x_ideal'
_item.category_id 'Chem_comp_atom'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Chem_comp_atom.Model_Cartn_y_ideal
_item_description.description
;
Computed idealized coordinates, y component of the vector (in Angstroms)
;
_item.name '_Chem_comp_atom.Model_Cartn_y_ideal'
_item.category_id 'Chem_comp_atom'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Chem_comp_atom.Model_Cartn_z_ideal
_item_description.description
;
Computed idealized coordinates, z component of the vector (in Angstroms)
;
_item.name '_Chem_comp_atom.Model_Cartn_z_ideal'
_item.category_id 'Chem_comp_atom'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Chem_comp_atom.PDBX_ordinal
_item_description.description
;
Ordinal index for the chemical component atom list.
;
_item.name '_Chem_comp_atom.PDBX_ordinal'
_item.category_id 'Chem_comp_atom'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Chem_comp_atom.Details
_item_description.description
;
Text providing additional information about the atom.
;
_item.name '_Chem_comp_atom.Details'
_item.category_id 'Chem_comp_atom'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Chem_comp_atom.Sf_ID
_item_description.description
;
Pointer to '_Chem_comp.Sf_ID'
;
_item.name '_Chem_comp_atom.Sf_ID'
_item.category_id 'Chem_comp_atom'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Chem_comp_atom.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Chem_comp_atom.Entry_ID'
_item.category_id 'Chem_comp_atom'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Chem_comp_atom.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Chem_comp_atom.Comp_ID'
_item.category_id 'Chem_comp_atom'
_item.mandatory_code yes
_item_type.code 'code'
save_
save_Atom_nomenclature
_category.description
;
Items in the atom_nomenclature category define alternative atom nomenclature for the atoms in a chemical compound.
;
_category.id 'Atom_nomenclature'
loop_
_category_key.name
'_Atom_nomenclature.Atom_ID'
'_Atom_nomenclature.Entry_ID'
'_Atom_nomenclature.Comp_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'chem_comp'
stop_
save_
save__Atom_nomenclature.Atom_ID
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Atom_nomenclature.Atom_ID'
_item.category_id 'Atom_nomenclature'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Atom_nomenclature.Atom_name
_item_description.description
;
Alternate atom name defined by an organization or official body.
;
_item.name '_Atom_nomenclature.Atom_name'
_item.category_id 'Atom_nomenclature'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Atom_nomenclature.Naming_system
_item_description.description
;
The name of the systematic atom nomenclature.
;
_item.name '_Atom_nomenclature.Naming_system'
_item.category_id 'Atom_nomenclature'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Atom_nomenclature.Sf_ID
_item_description.description
;
Pointer to '_Chem_comp.Sf_ID'
;
_item.name '_Atom_nomenclature.Sf_ID'
_item.category_id 'Atom_nomenclature'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Atom_nomenclature.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Atom_nomenclature.Entry_ID'
_item.category_id 'Atom_nomenclature'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Atom_nomenclature.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Atom_nomenclature.Comp_ID'
_item.category_id 'Atom_nomenclature'
_item.mandatory_code yes
_item_type.code 'code'
save_
save_Chem_comp_bond
_category.description
;
Items in the chem_comp_bond category define the chemical bonds in a chemical component.
;
_category.id 'Chem_comp_bond'
loop_
_category_key.name
'_Chem_comp_bond.ID'
'_Chem_comp_bond.Entry_ID'
'_Chem_comp_bond.Comp_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'chem_comp'
stop_
save_
save__Chem_comp_bond.ID
_item_description.description
;
The value of _chem_comp_bond.id must uniquely identify a record in the
Chem_comp_bond list.
;
_item.name '_Chem_comp_bond.ID'
_item.category_id 'Chem_comp_bond'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Chem_comp_bond.Type
_item_description.description
;
A common chemical bond descriptive name.
;
_item.name '_Chem_comp_bond.Type'
_item.category_id 'Chem_comp_bond'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
amide ?
covalent ?
directed ?
disulfide ?
ester ?
ether ?
hydrogen ?
'metal coordination' ?
peptide ?
thioether ?
stop_
save_
save__Chem_comp_bond.Value_order
_item_description.description
;
The value that should be taken as the target for the chemical bond associated
with the specified atoms, expressed as a bond order.
;
_item.name '_Chem_comp_bond.Value_order'
_item.category_id 'Chem_comp_bond'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag yes
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
SING 'single bond'
DOUB 'double bond'
TRIP 'triple bond'
QUAD 'quadruple bond'
AROM 'aromatic bond'
POLY 'polymeric bond'
DELO 'delocalized double bond'
PI 'pi bond'
DIRECTED 'N ->O'
stop_
save_
save__Chem_comp_bond.Atom_ID_1
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Chem_comp_bond.Atom_ID_1'
_item.category_id 'Chem_comp_bond'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Chem_comp_bond.Atom_ID_2
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Chem_comp_bond.Atom_ID_2'
_item.category_id 'Chem_comp_bond'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Chem_comp_bond.Aromatic_flag
_item_description.description
;
A flag indicating an aromatic bond.
;
_item.name '_Chem_comp_bond.Aromatic_flag'
_item.category_id 'Chem_comp_bond'
_item.mandatory_code no
_item_type.code 'yes_no'
loop_
_item_examples.case
;
no
;
stop_
save_
save__Chem_comp_bond.Stereo_config
_item_description.description
;
Stereochemical configuration across a double bond.
;
_item.name '_Chem_comp_bond.Stereo_config'
_item.category_id 'Chem_comp_bond'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag yes
_item_type.code 'ucode'
loop_
_item_enumeration.value
_item_enumeration.detail
E 'zusammen for together'
Z 'entgegen for opposite'
N 'none'
stop_
loop_
_item_examples.case
;
E
;
stop_
save_
save__Chem_comp_bond.Ordinal
_item_description.description
;
Ordinal index for the component bond list.
;
_item.name '_Chem_comp_bond.Ordinal'
_item.category_id 'Chem_comp_bond'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Chem_comp_bond.Details
_item_description.description
;
A text description of the bond.
;
_item.name '_Chem_comp_bond.Details'
_item.category_id 'Chem_comp_bond'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Chem_comp_bond.Sf_ID
_item_description.description
;
Pointer to '_Chem_comp.Sf_ID'
;
_item.name '_Chem_comp_bond.Sf_ID'
_item.category_id 'Chem_comp_bond'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Chem_comp_bond.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Chem_comp_bond.Entry_ID'
_item.category_id 'Chem_comp_bond'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Chem_comp_bond.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Chem_comp_bond.Comp_ID'
_item.category_id 'Chem_comp_bond'
_item.mandatory_code yes
_item_type.code 'code'
save_
save_Chem_comp_tor
_category.description
;
Items in the chem_comp_tor category define the torsion angles in a chemical component.
;
_category.id 'Chem_comp_tor'
loop_
_category_key.name
'_Chem_comp_tor.ID'
'_Chem_comp_tor.Entry_ID'
'_Chem_comp_tor.Comp_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'chem_comp'
stop_
save_
save__Chem_comp_tor.ID
_item_description.description
;
The value of _chem_comp_tor.id must uniquely identify a record in the Chem_comp_tor
list.
;
_item.name '_Chem_comp_tor.ID'
_item.category_id 'Chem_comp_tor'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Chem_comp_tor.Atom_ID_1
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Chem_comp_tor.Atom_ID_1'
_item.category_id 'Chem_comp_tor'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Chem_comp_tor.Atom_ID_2
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Chem_comp_tor.Atom_ID_2'
_item.category_id 'Chem_comp_tor'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Chem_comp_tor.Atom_ID_3
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Chem_comp_tor.Atom_ID_3'
_item.category_id 'Chem_comp_tor'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Chem_comp_tor.Atom_ID_4
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Chem_comp_tor.Atom_ID_4'
_item.category_id 'Chem_comp_tor'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Chem_comp_tor.Details
_item_description.description
;
A text description of the torsion angle.
;
_item.name '_Chem_comp_tor.Details'
_item.category_id 'Chem_comp_tor'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Chem_comp_tor.Sf_ID
_item_description.description
;
Pointer to '_Chem_comp.Sf_ID'
;
_item.name '_Chem_comp_tor.Sf_ID'
_item.category_id 'Chem_comp_tor'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Chem_comp_tor.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Chem_comp_tor.Entry_ID'
_item.category_id 'Chem_comp_tor'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Chem_comp_tor.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Chem_comp_tor.Comp_ID'
_item.category_id 'Chem_comp_tor'
_item.mandatory_code yes
_item_type.code 'code'
save_
save_Chem_comp_angle
_category.description
;
Items in the chem_comp_angle category define the two bond angles in a chemical component.
;
_category.id 'Chem_comp_angle'
loop_
_category_key.name
'_Chem_comp_angle.ID'
'_Chem_comp_angle.Entry_ID'
'_Chem_comp_angle.Comp_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'chem_comp'
stop_
save_
save__Chem_comp_angle.ID
_item_description.description
;
The value of _chem_comp_angle.id must uniquely identify a record in the
Chem_comp_tor list.
;
_item.name '_Chem_comp_angle.ID'
_item.category_id 'Chem_comp_angle'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Chem_comp_angle.Atom_ID_1
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Chem_comp_angle.Atom_ID_1'
_item.category_id 'Chem_comp_angle'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Chem_comp_angle.Atom_ID_2
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Chem_comp_angle.Atom_ID_2'
_item.category_id 'Chem_comp_angle'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Chem_comp_angle.Atom_ID_3
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Chem_comp_angle.Atom_ID_3'
_item.category_id 'Chem_comp_angle'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Chem_comp_angle.Details
_item_description.description
;
Text providing additional information regarding the angle formed by the
three atoms.
;
_item.name '_Chem_comp_angle.Details'
_item.category_id 'Chem_comp_angle'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Chem_comp_angle.Sf_ID
_item_description.description
;
Pointer to '_Chem_comp.Sf_ID'
;
_item.name '_Chem_comp_angle.Sf_ID'
_item.category_id 'Chem_comp_angle'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Chem_comp_angle.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Chem_comp_angle.Entry_ID'
_item.category_id 'Chem_comp_angle'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Chem_comp_angle.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Chem_comp_angle.Comp_ID'
_item.category_id 'Chem_comp_angle'
_item.mandatory_code yes
_item_type.code 'code'
save_
save_Chem_comp_db_link
_category.description
;
Items in the chem_comp_db_link category provide the names of databases and accession numbers for entries in the databases that are related to a chemical component and information about the linked entry.
;
_category.id 'Chem_comp_db_link'
loop_
_category_key.name
'_Chem_comp_db_link.Database_code'
'_Chem_comp_db_link.Accession_code'
'_Chem_comp_db_link.Entry_ID'
'_Chem_comp_db_link.Comp_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'chem_comp'
stop_
save_
save__Chem_comp_db_link.Author_supplied
_item_description.description
;
A code indicating if the database link was provided by the author of the
deposition (yes) or by another source (no).
;
_item.name '_Chem_comp_db_link.Author_supplied'
_item.category_id 'Chem_comp_db_link'
_item.mandatory_code no
_item_type.code 'yes_no'
save_
save__Chem_comp_db_link.Database_code
_item_description.description
;
Enter the abbreviation or acronym for the database site for the entry for
the chemical compound.
;
_item.name '_Chem_comp_db_link.Database_code'
_item.category_id 'Chem_comp_db_link'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
CDDC ?
PDB "PDB ligand library"
'PubChem SID' "NCBI PubChem substance ID"
'PubChem CID' "NCBI PubChem chemical ID"
KEGG "Kyoto Encyclopedia of Genes and Genomes"
stop_
loop_
_item_examples.case
;
PDB
;
stop_
save_
save__Chem_comp_db_link.Accession_code
_item_description.description
;
Enter the accession code for the chemical compound from the database listed.
;
_item.name '_Chem_comp_db_link.Accession_code'
_item.category_id 'Chem_comp_db_link'
_item.mandatory_code yes
_item_type.code 'line'
loop_
_item_examples.case
;
HEM
;
stop_
save_
save__Chem_comp_db_link.Accession_code_type
_item_description.description
;
The type of accession code reported.
;
_item.name '_Chem_comp_db_link.Accession_code_type'
_item.category_id 'Chem_comp_db_link'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Chem_comp_db_link.Entry_mol_code
_item_description.description
;
Code used by the database for the molecule.
;
_item.name '_Chem_comp_db_link.Entry_mol_code'
_item.category_id 'Chem_comp_db_link'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Chem_comp_db_link.Entry_mol_name
_item_description.description
;
Name given by the database to the molecule.
;
_item.name '_Chem_comp_db_link.Entry_mol_name'
_item.category_id 'Chem_comp_db_link'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Chem_comp_db_link.Entry_experimental_method
_item_description.description
;
If appropriate, list the experimental technique (NMR, mass spectrometry,
X-ray crystallography) that was used to collect the data in the entry at the database
listed.
;
_item.name '_Chem_comp_db_link.Entry_experimental_method'
_item.category_id 'Chem_comp_db_link'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
NMR
;
stop_
save_
save__Chem_comp_db_link.Entry_relation_type
_item_description.description
;
Describe the relationship between the entry in the listed database and
this BMRB entry. This might include the physical properties of the compound or
the position of the compound in a metabolic pathway, for example.
;
_item.name '_Chem_comp_db_link.Entry_relation_type'
_item.category_id 'Chem_comp_db_link'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
Physical properties of the compound
;
stop_
save_
save__Chem_comp_db_link.Entry_details
_item_description.description
;
If appropriate, additional text information regarding the entry in the
listed database can be entered in this field.
;
_item.name '_Chem_comp_db_link.Entry_details'
_item.category_id 'Chem_comp_db_link'
_item.mandatory_code no
_item_type.code 'text'
loop_
_item_examples.case
;
A variety of physical parameters are available from this site, including pKa values and UV absorption data for protoporphyrin IX.
;
stop_
save_
save__Chem_comp_db_link.Sf_ID
_item_description.description
;
Pointer to '_Chem_comp.Sf_ID'
;
_item.name '_Chem_comp_db_link.Sf_ID'
_item.category_id 'Chem_comp_db_link'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Chem_comp_db_link.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Chem_comp_db_link.Entry_ID'
_item.category_id 'Chem_comp_db_link'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Chem_comp_db_link.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Chem_comp_db_link.Comp_ID'
_item.category_id 'Chem_comp_db_link'
_item.mandatory_code yes
_item_type.code 'code'
save_
save_Chem_comp_citation
_category.description
;
Items in the chem_comp_citation category provide pointers to the citations category where information defining citations that describe a chemical component can be found.
;
_category.id 'Chem_comp_citation'
loop_
_category_key.name
'_Chem_comp_citation.Citation_ID'
'_Chem_comp_citation.Entry_ID'
'_Chem_comp_citation.Comp_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'chem_comp'
stop_
save_
save__Chem_comp_citation.Citation_ID
_item_description.description
;
Pointer to '_Citation.ID'
;
_item.name '_Chem_comp_citation.Citation_ID'
_item.category_id 'Chem_comp_citation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Chem_comp_citation.Citation_label
_item_description.description
;
Pointer to a saveframe of the category citation.
;
_item.name '_Chem_comp_citation.Citation_label'
_item.category_id 'Chem_comp_citation'
_item.mandatory_code yes
_item_type.code 'framecode'
loop_
_item_examples.case
;
citation 1
;
stop_
save_
save__Chem_comp_citation.Sf_ID
_item_description.description
;
Pointer to '_Chem_comp.Sf_ID'
;
_item.name '_Chem_comp_citation.Sf_ID'
_item.category_id 'Chem_comp_citation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Chem_comp_citation.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Chem_comp_citation.Entry_ID'
_item.category_id 'Chem_comp_citation'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Chem_comp_citation.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Chem_comp_citation.Comp_ID'
_item.category_id 'Chem_comp_citation'
_item.mandatory_code yes
_item_type.code 'code'
save_
save_Sample
_category.description
;
Items in the sample category describe the characteristics of the samples used to collect experimental data.
;
_category.id 'Sample'
_category.mandatory_code yes
loop_
_category_key.name
'_Sample.Entry_ID'
'_Sample.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'sample'
stop_
save_
save__Sample.Sf_category
_item_description.description
;
Category assigned to the information in the saveframe.
;
_item.name '_Sample.Sf_category'
_item.category_id 'Sample'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Sample.Sf_framecode
_item_description.description
;
A value that uniquely identifies this sample from the other samples listed
in the entry.
;
_item.name '_Sample.Sf_framecode'
_item.category_id 'Sample'
_item.mandatory_code yes
_item_type.code 'framecode'
_item_default.value 'sample_1'
save_
save__Sample.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Sample.Entry_ID'
_item.category_id 'Sample'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Sample.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Sample.Sf_ID' 'Sample' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Sample.ID
_item_description.description
;
A value that uniquely identifies the sample described from the other samples
listed in the entry.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Sample.ID' 'Sample' yes
'_Sample_component.Sample_ID' 'Sample_component' yes
'_Sample_component_atom_isotope.Sample_ID' 'Sample_component_atom_isotope' yes
'_Sample_citation.Sample_ID' 'Sample_citation' yes
'_Entity_purity.Sample_ID' 'Entity_purity' yes
'_Experiment.Sample_ID' 'Experiment' yes
'_Chem_shift_experiment.Sample_ID' 'Chem_shift_experiment' yes
'_Coupling_constant_experiment.Sample_ID' 'Coupling_constant_experiment' yes
'_Theoretical_coupling_constant_experiment.Sample_ID' 'Theoretical_coupling_constant_experiment' yes
'_Spectral_peak_list.Sample_ID' 'Spectral_peak_list' yes
'_Isotope_effect_experiment.Sample_ID' 'Isotope_effect_experiment' yes
'_Isotope_effect.Label_sample_ID_1' 'Isotope_effect' yes
'_Isotope_effect.Label_sample_ID_2' 'Isotope_effect' yes
'_Chem_shift_perturbation_experiment.Sample_ID' 'Chem_shift_perturbation_experiment' yes
'_CS_anisotropy_experiment.Sample_ID' 'CS_anisotropy_experiment' yes
'_RDC_experiment.Sample_ID' 'RDC_experiment' yes
'_Dipolar_coupling_experiment.Sample_ID' 'Dipolar_coupling_experiment' yes
'_Spectral_density_experiment.Sample_ID' 'Spectral_density_experiment' yes
'_Other_data_experiment.Sample_ID' 'Other_data_experiment' yes
'_Chemical_rate_experiment.Sample_ID' 'Chemical_rate_experiment' yes
'_H_exch_rate_experiment.Sample_ID' 'H_exch_rate_experiment' yes
'_H_exch_protection_fact_experiment.Sample_ID' 'H_exch_protection_fact_experiment' yes
'_Homonucl_NOE_experiment.Sample_ID' 'Homonucl_NOE_experiment' yes
'_Heteronucl_NOE_experiment.Sample_ID' 'Heteronucl_NOE_experiment' yes
'_Theoretical_heteronucl_NOE_experiment.Sample_ID' 'Theoretical_heteronucl_NOE_experiment' yes
'_Heteronucl_T1_experiment.Sample_ID' 'Heteronucl_T1_experiment' yes
'_Theoretical_heteronucl_T1_experiment.Sample_ID' 'Theoretical_heteronucl_T1_experiment' yes
'_Heteronucl_T1rho_experiment.Sample_ID' 'Heteronucl_T1rho_experiment' yes
'_Heteronucl_T2_experiment.Sample_ID' 'Heteronucl_T2_experiment' yes
'_Theoretical_heteronucl_T2_experiment.Sample_ID' 'Theoretical_heteronucl_T2_experiment' yes
'_Auto_relaxation_experiment.Sample_ID' 'Auto_relaxation_experiment' yes
'_Theoretical_auto_relaxation_experiment.Sample_ID' 'Theoretical_auto_relaxation_experiment' yes
'_Dipole_dipole_relax_experiment.Sample_ID' 'Dipole_dipole_relax_experiment' yes
'_Cross_correlation_DD_experiment.Sample_ID' 'Cross_correlation_DD_experiment' yes
'_Theoretical_cross_correlation_DD_experiment.Sample_ID' 'Theoretical_cross_correlation_DD_experiment' yes
'_Cross_correlation_D_CSA_experiment.Sample_ID' 'Cross_correlation_D_CSA_experiment' yes
'_Order_parameter_experiment.Sample_ID' 'Order_parameter_experiment' yes
'_PH_titration_experiment.Sample_ID' 'PH_titration_experiment' yes
'_D_H_fract_factor_experiment.Sample_ID' 'D_H_fract_factor_experiment' yes
'_Binding_experiment.Sample_ID' 'Binding_experiment' yes
'_Deduced_secd_struct_experiment.Sample_ID' 'Deduced_secd_struct_experiment' yes
'_Deduced_H_bond_experiment.Sample_ID' 'Deduced_H_bond_experiment' yes
'_Conformer_family_coord_set_expt.Sample_ID' 'Conformer_family_coord_set_expt' yes
'_Gen_dist_constraint_expt.Sample_ID' 'Gen_dist_constraint_expt' yes
'_Distance_constraint_expt.Sample_ID' 'Distance_constraint_expt' yes
'_Torsion_angle_constraints_expt.Sample_ID' 'Torsion_angle_constraints_expt' yes
'_RDC_constraint_expt.Sample_ID' 'RDC_constraint_expt' yes
'_J_three_bond_constraint_expt.Sample_ID' 'J_three_bond_constraint_expt' yes
'_CA_CB_constraint_expt.Sample_ID' 'CA_CB_constraint_expt' yes
'_H_chem_shift_constraint_expt.Sample_ID' 'H_chem_shift_constraint_expt' yes
'_SAXS_constraint_expt.Sample_ID' 'SAXS_constraint_expt' yes
'_Other_constraint_expt.Sample_ID' 'Other_constraint_expt' yes
'_MZ_ratio_experiment.Sample_ID' 'MZ_ratio_experiment' yes
'_MS_chromatogram_experiment.Sample_ID' 'MS_chromatogram_experiment' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Sample_component.Sample_ID' '_Sample.ID'
'_Sample_component_atom_isotope.Sample_ID' '_Sample.ID'
'_Sample_citation.Sample_ID' '_Sample.ID'
'_Entity_purity.Sample_ID' '_Sample.ID'
'_Experiment.Sample_ID' '_Sample.ID'
'_Chem_shift_experiment.Sample_ID' '_Sample.ID'
'_Coupling_constant_experiment.Sample_ID' '_Sample.ID'
'_Theoretical_coupling_constant_experiment.Sample_ID' '_Sample.ID'
'_Spectral_peak_list.Sample_ID' '_Sample.ID'
'_Isotope_effect_experiment.Sample_ID' '_Sample.ID'
'_Isotope_effect.Label_sample_ID_1' '_Sample.ID'
'_Isotope_effect.Label_sample_ID_2' '_Sample.ID'
'_Chem_shift_perturbation_experiment.Sample_ID' '_Sample.ID'
'_CS_anisotropy_experiment.Sample_ID' '_Sample.ID'
'_RDC_experiment.Sample_ID' '_Sample.ID'
'_Dipolar_coupling_experiment.Sample_ID' '_Sample.ID'
'_Spectral_density_experiment.Sample_ID' '_Sample.ID'
'_Other_data_experiment.Sample_ID' '_Sample.ID'
'_Chemical_rate_experiment.Sample_ID' '_Sample.ID'
'_H_exch_rate_experiment.Sample_ID' '_Sample.ID'
'_H_exch_protection_fact_experiment.Sample_ID' '_Sample.ID'
'_Homonucl_NOE_experiment.Sample_ID' '_Sample.ID'
'_Heteronucl_NOE_experiment.Sample_ID' '_Sample.ID'
'_Theoretical_heteronucl_NOE_experiment.Sample_ID' '_Sample.ID'
'_Heteronucl_T1_experiment.Sample_ID' '_Sample.ID'
'_Theoretical_heteronucl_T1_experiment.Sample_ID' '_Sample.ID'
'_Heteronucl_T1rho_experiment.Sample_ID' '_Sample.ID'
'_Heteronucl_T2_experiment.Sample_ID' '_Sample.ID'
'_Theoretical_heteronucl_T2_experiment.Sample_ID' '_Sample.ID'
'_Auto_relaxation_experiment.Sample_ID' '_Sample.ID'
'_Theoretical_auto_relaxation_experiment.Sample_ID' '_Sample.ID'
'_Dipole_dipole_relax_experiment.Sample_ID' '_Sample.ID'
'_Cross_correlation_DD_experiment.Sample_ID' '_Sample.ID'
'_Theoretical_cross_correlation_DD_experiment.Sample_ID' '_Sample.ID'
'_Cross_correlation_D_CSA_experiment.Sample_ID' '_Sample.ID'
'_Order_parameter_experiment.Sample_ID' '_Sample.ID'
'_PH_titration_experiment.Sample_ID' '_Sample.ID'
'_D_H_fract_factor_experiment.Sample_ID' '_Sample.ID'
'_Binding_experiment.Sample_ID' '_Sample.ID'
'_Deduced_secd_struct_experiment.Sample_ID' '_Sample.ID'
'_Deduced_H_bond_experiment.Sample_ID' '_Sample.ID'
'_Conformer_family_coord_set_expt.Sample_ID' '_Sample.ID'
'_Gen_dist_constraint_expt.Sample_ID' '_Sample.ID'
'_Distance_constraint_expt.Sample_ID' '_Sample.ID'
'_Torsion_angle_constraints_expt.Sample_ID' '_Sample.ID'
'_RDC_constraint_expt.Sample_ID' '_Sample.ID'
'_J_three_bond_constraint_expt.Sample_ID' '_Sample.ID'
'_CA_CB_constraint_expt.Sample_ID' '_Sample.ID'
'_H_chem_shift_constraint_expt.Sample_ID' '_Sample.ID'
'_SAXS_constraint_expt.Sample_ID' '_Sample.ID'
'_Other_constraint_expt.Sample_ID' '_Sample.ID'
'_MZ_ratio_experiment.Sample_ID' '_Sample.ID'
'_MS_chromatogram_experiment.Sample_ID' '_Sample.ID'
stop_
_item_type.code 'int'
save_
save__Sample.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Sample.Name'
_item.category_id 'Sample'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
13C 15N sample
;
stop_
save_
save__Sample.Type
_item_description.description
;
A descriptive term for the sample that defines the general physical properties
of the sample.
;
_item.name '_Sample.Type'
_item.category_id 'Sample'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
_item_default.value 'solution'
loop_
_item_enumeration.value
_item_enumeration.detail
solution ?
solid ?
bicelle ?
emulsion ?
fiber 'solid-state fiber sample'
'filamentous virus' ?
'gel solution' 'gel samples used for solution NMR'
'gel solid' 'gel samples used for solid-state NMR'
liposome ?
membrane ?
micelle ?
'lyophilized powder' ?
'oriented membrane film' ?
'fibrous protein' ?
'polycrystalline powder' ?
'reverse micelle' ?
'single crystal' ?
microcrystalline ?
'liquid crystal' ?
in-cell ?
stop_
loop_
_item_examples.case
;
solution
;
stop_
save_
save__Sample.Sub_type
_item_description.description
;
Solid and solution NMR samples of different types are often used. Please
select the specific type of sample used.
;
_item.name '_Sample.Sub_type'
_item.category_id 'Sample'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
polycrystalline
;
stop_
save_
save__Sample.Details
_item_description.description
;
Describe the sample. Note any atypical components or conditions and discuss
their importance.
;
_item.name '_Sample.Details'
_item.category_id 'Sample'
_item.mandatory_code no
_item_type.code 'text'
loop_
_item_examples.case
;
The added glycerol was used to raise the viscosity of the solution to 1.05 poisson.
;
stop_
save_
save__Sample.Aggregate_sample_number
_item_description.description
;
Total number of samples represented by the concentration range reported
in category _Sample_component.
;
_item.name '_Sample.Aggregate_sample_number'
_item.category_id 'Sample'
_item.mandatory_code no
_item_type.code 'int'
_item_default.value '1'
loop_
_item_examples.case
;
3
;
stop_
save_
save__Sample.Solvent_system
_item_description.description
;
The solvent components of the sample.
;
_item.name '_Sample.Solvent_system'
_item.category_id 'Sample'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
'90% H2O/10% D2O' ?
'93% H2O/7% D2O' ?
'95% H2O/5% D2O' ?
'50% H2O/50% D2O' ?
'100% D2O' ?
acetone ?
chloroform ?
DMSO ?
ethanol/water ?
methanol ?
'trifluoroacetic acid' ?
trifluoroethanol/water ?
stop_
loop_
_item_examples.case
;
95% H2O/5% D2O
;
stop_
save_
save__Sample.Preparation_date
_item_description.description
;
Date the sample was prepared.
;
_item.name '_Sample.Preparation_date'
_item.category_id 'Sample'
_item.mandatory_code no
_item_type.code 'yyyy-mm-dd'
save_
save__Sample.Preparation_expiration_date
_item_description.description
;
Date after which the sample should not be used.
;
_item.name '_Sample.Preparation_expiration_date'
_item.category_id 'Sample'
_item.mandatory_code no
_item_type.code 'yyyy-mm-dd'
save_
save__Sample.Polycrystallization_protocol
_item_description.description
;
Protocol used for preparing polycrystalline samples.
;
_item.name '_Sample.Polycrystallization_protocol'
_item.category_id 'Sample'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Sample.Single_crystal_protocol
_item_description.description
;
Text protocol used to prepare single crystals.
;
_item.name '_Sample.Single_crystal_protocol'
_item.category_id 'Sample'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Sample.Crystal_grow_apparatus
_item_description.description
;
Apparatus used to grow the crystals
;
_item.name '_Sample.Crystal_grow_apparatus'
_item.category_id 'Sample'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Sample.Crystal_grow_atmosphere
_item_description.description
;
Atmosphere used to grow the crystals.
;
_item.name '_Sample.Crystal_grow_atmosphere'
_item.category_id 'Sample'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Sample.Crystal_grow_details
_item_description.description
;
Text providing additional information regarding the methods used to grow
crystals.
;
_item.name '_Sample.Crystal_grow_details'
_item.category_id 'Sample'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Sample.Crystal_grow_method
_item_description.description
;
Name for the method used to grow the crystals.
;
_item.name '_Sample.Crystal_grow_method'
_item.category_id 'Sample'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Sample.Crystal_grow_method_cit_ID
_item_description.description
;
Pointer to '_Citation.ID' The citation referenced provides a description
of the method used to grow the crystals.
;
_item.name '_Sample.Crystal_grow_method_cit_ID'
_item.category_id 'Sample'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Sample.Crystal_grow_pH
_item_description.description
;
The pH used to grow the crystals, if a specific value was used.
;
_item.name '_Sample.Crystal_grow_pH'
_item.category_id 'Sample'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Sample.Crystal_grow_pH_range
_item_description.description
;
The pH range over which the crystals were grown, where a single pH value
was not used or known.
;
_item.name '_Sample.Crystal_grow_pH_range'
_item.category_id 'Sample'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Sample.Crystal_grow_pressure
_item_description.description
;
Pressure under which the crystals were grown.
;
_item.name '_Sample.Crystal_grow_pressure'
_item.category_id 'Sample'
_item.mandatory_code no
_item_type.code 'float'
loop_
_item_examples.case
;
ambient
;
stop_
save_
save__Sample.Crystal_grow_pressure_esd
_item_description.description
;
Estemated error in the pressure value used to grow the crystals.
;
_item.name '_Sample.Crystal_grow_pressure_esd'
_item.category_id 'Sample'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Sample.Crystal_grow_seeding
_item_description.description
;
Code defining the type of seeding used to initiate the growth of the crystals.
;
_item.name '_Sample.Crystal_grow_seeding'
_item.category_id 'Sample'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Sample.Crystal_grow_seeding_cit_ID
_item_description.description
;
Pointer to '_Citation.ID' The citation referenced provides a description
of the method used to seed the crystallization.
;
_item.name '_Sample.Crystal_grow_seeding_cit_ID'
_item.category_id 'Sample'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Sample.Crystal_grow_temp
_item_description.description
;
Temperature used to grw the crystals.
;
_item.name '_Sample.Crystal_grow_temp'
_item.category_id 'Sample'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Sample.Crystal_grow_temp_details
_item_description.description
;
Text providing additional information regarding the temperature used to
grow the crystals.
;
_item.name '_Sample.Crystal_grow_temp_details'
_item.category_id 'Sample'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Sample.Crystal_grow_temp_esd
_item_description.description
;
Estimated error in the reported temperature value used to grow the crystals.
;
_item.name '_Sample.Crystal_grow_temp_esd'
_item.category_id 'Sample'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Sample.Crystal_grow_time
_item_description.description
;
The time required to grow the crystals.
;
_item.name '_Sample.Crystal_grow_time'
_item.category_id 'Sample'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Sample.Oriented_sample_prep_protocol
_item_description.description
;
Protocol used to prepare oriented crystal samples.
;
_item.name '_Sample.Oriented_sample_prep_protocol'
_item.category_id 'Sample'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Sample.Lyophilization_cryo_protectant
_item_description.description
;
Chemical used to protect the sample during lyophilization.
;
_item.name '_Sample.Lyophilization_cryo_protectant'
_item.category_id 'Sample'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Sample.Storage_protocol
_item_description.description
;
Protocol used for storing sample.
;
_item.name '_Sample.Storage_protocol'
_item.category_id 'Sample'
_item.mandatory_code no
_item_type.code 'text'
save_
save_Sample_component
_category.description
;
Items in the sample_component category define the components of a sample, their concentration in the sample, and the isotopic labeling for the component.
;
_category.id 'Sample_component'
_category.mandatory_code yes
loop_
_category_key.name
'_Sample_component.ID'
'_Sample_component.Entry_ID'
'_Sample_component.Sample_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'sample'
stop_
save_
save__Sample_component.ID
_item_description.description
;
A value that uniquely identifies each component of the sample in the component
list.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Sample_component.ID' 'Sample_component' yes
'_Sample_component_atom_isotope.Sample_component_ID' 'Sample_component_atom_isotope' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Sample_component_atom_isotope.Sample_component_ID' '_Sample_component.ID'
stop_
_item_type.code 'int'
save_
save__Sample_component.Mol_common_name
_item_description.description
;
Enter the common name for a component of the sample. Include molecules
under study as well as buffers and salts.
;
_item.name '_Sample_component.Mol_common_name'
_item.category_id 'Sample_component'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
D2O ?
DSS ?
DTT ?
H2O ?
PMSF ?
'potassium chloride' ?
'potassium phosphate' ?
'sodium azide' ?
'sodium chloride' ?
'sodium phosphate' ?
TRIS ?
TSP ?
'acetic acid' ?
'AEBSF protease inhibitor' ?
'ammonium acetate' ?
'ammonium citrate' ?
'ammonium sulfate' ?
APMSF ?
ascorbate ?
beta-mercaptoethanol ?
cacodylate ?
CHAPS ?
chloroform ?
DHPC ?
DMPC ?
DMPG ?
DMSO ?
DPC ?
EDTA ?
ethanol ?
formate ?
glycerol ?
glycine ?
HEPES ?
imidazole ?
MES ?
methanol ?
pefabloc ?
'Pf1 phage' ?
PIPES ?
'potassium cyanide' ?
SDS ?
'sodium acetate' ?
'sodium dithionite' ?
'sodium sulfate' ?
'succinic acid' ?
t-butanol ?
TCEP ?
TES ?
TFA ?
TFE ?
urea ?
stop_
loop_
_item_examples.case
;
CheY; DTT; PMSF
;
stop_
save_
save__Sample_component.Isotopic_labeling
_item_description.description
;
If this molecule in the sample was isotopically labeled provide a description
of the labeling using the methods recommended by the current IUPAC/IUBMB/IUPAB
Interunion Task Group
;
_item.name '_Sample_component.Isotopic_labeling'
_item.category_id 'Sample_component'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
'natural abundance' ?
'[U-100% 15N]' ?
'[U-99% 15N]' 'Uniformly labeled with 15N at a level of 99 percent'
'[U-98% 15N]' ?
'[U-95% 15N]' ?
'[U-90% 15N]' ?
'[U-15N]' 'Uniformly labeled with 15N at an unknown percentage'
'[U-100% 13C]' ?
'[U-95% 13C]' ?
'[U-10% 13C]' 'Uniformly labeled with 13C at a level of 10 percent'
'[U-13C]' 'Uniformly labeled with 13C at an unknown percentage'
'[U-100% 13C; U-100% 15N]' ?
'[U-99% 13C; U-99% 15N]' 'Uniformly labeled with 13C at 99 percent and 15N at 99 percent'
'[U-98% 13C; U-98% 15N]' ?
'[U-95% 13C; U-95% 15N]' ?
'[U-95% 13C; U-90% 15N]' ?
'[U-10% 13C; U-100% 15N]' ?
'[U-10% 13C; U-99% 15N]' ?
'[U-13C; U-15N]' 'Uniformly labeled with 13C and 15N at unknown percentages'
'[U-100% 13C; U-100% 15N; U-80% 2H]' ?
'[U-13C; U-15N; U-2H]' 'Uniformly labeled with 13C, 15N, and 2H at unknown percentages'
'[U-100% 2H]' ?
'[U-99% 2H]' ?
'[U-2H]' ?
'[U-13C; U-15N]-Ade' 'All adenine nucleotides labeled fully with both 13C and 15N'
'[U-13C; U-15N]-Cyt' 'All cytosine nucleotides labeled fully with both 13C and 15N'
'[U-13C; U-15N]-Gua' 'All guanine nucleotides labeled fully with both 13C and 15N'
'[U-13C; U-15N]-Ura' 'All uracil nucleotides labeled fully with both 13C and 15N'
'[U-15N]-Leu' 'Uniformly labeled 15N Leu residues'
'[95% 13CA]-Trp' 'All Trp residues labeled 95 percent with 13C in the CA position'
stop_
loop_
_item_examples.case
;
[U-95% 13C; U-90% 15N]
;
stop_
save_
save__Sample_component.Assembly_ID
_item_description.description
;
Pointer to '_Assembly.ID'
;
_item.name '_Sample_component.Assembly_ID'
_item.category_id 'Sample_component'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Sample_component.Assembly_label
_item_description.description
;
Pointer to a saveframe of the category assembly.
;
_item.name '_Sample_component.Assembly_label'
_item.category_id 'Sample_component'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Sample_component.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Sample_component.Entity_ID'
_item.category_id 'Sample_component'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Sample_component.Entity_label
_item_description.description
;
Pointer to a saveframe of the category entity.
;
_item.name '_Sample_component.Entity_label'
_item.category_id 'Sample_component'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Sample_component.Product_ID
_item_description.description
;
Not currently modeled. This ID would be a pointer to the categories describing
the production and purification of the sample component.
;
_item.name '_Sample_component.Product_ID'
_item.category_id 'Sample_component'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Sample_component.Type
_item_description.description
;
Enter the class of molecule ( proteins DNA buffer salt) to which the sample
component belongs.
;
_item.name '_Sample_component.Type'
_item.category_id 'Sample_component'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
protein; DNA; RNA; carbohydrate; buffer; salt
;
stop_
save_
save__Sample_component.Concentration_val
_item_description.description
;
Value for the concentration of the sample component (units will be entered
below).
;
_item.name '_Sample_component.Concentration_val'
_item.category_id 'Sample_component'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
2 or 0.7-1.2
;
stop_
save_
save__Sample_component.Concentration_val_min
_item_description.description
;
If entering a range for the concentration of the component provide the
minimal value.
;
_item.name '_Sample_component.Concentration_val_min'
_item.category_id 'Sample_component'
_item.mandatory_code no
_item_type.code 'float'
loop_
_item_examples.case
;
0.5
;
stop_
save_
save__Sample_component.Concentration_val_max
_item_description.description
;
If entering a range for the concentration of the sample component provide
the maximal value.
;
_item.name '_Sample_component.Concentration_val_max'
_item.category_id 'Sample_component'
_item.mandatory_code no
_item_type.code 'float'
loop_
_item_examples.case
;
3
;
stop_
save_
save__Sample_component.Concentration_val_units
_item_description.description
;
Units used to express the concentration of the sample component.
;
_item.name '_Sample_component.Concentration_val_units'
_item.category_id 'Sample_component'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
_item_default.value 'mM'
loop_
_item_enumeration.value
_item_enumeration.detail
M Molar
mM millimolar
uM micromolar
nM nanomolar
% percent
v/v 'volume to volume'
w/v 'weight to volume percent'
mg 'milligram'
ug 'microgram'
mg/mL 'mg per milliliter'
g/L 'grams per liter'
pM picomolar
w/w ?
'% v/v' ?
'% w/v' ?
'% w/w' ?
mg/L ?
mg/uL ?
ug/mL ?
ug/uL ?
mL ?
uL ?
A260 ?
eq ?
ratio ?
saturated ?
tablet/100mL ?
na ?
stop_
loop_
_item_examples.case
;
millimolar
;
stop_
save_
save__Sample_component.Concentration_val_err
_item_description.description
;
Estimate for the standard error associated with the concentration value
of the sample component.
;
_item.name '_Sample_component.Concentration_val_err'
_item.category_id 'Sample_component'
_item.mandatory_code no
_item_type.code 'float'
loop_
_item_examples.case
;
0.2
;
stop_
save_
save__Sample_component.Vendor
_item_description.description
;
The name of the vendor for a sample component.
;
_item.name '_Sample_component.Vendor'
_item.category_id 'Sample_component'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
Aldrich
;
stop_
save_
save__Sample_component.Vendor_product_name
_item_description.description
;
The product name assigned by the vendor.
;
_item.name '_Sample_component.Vendor_product_name'
_item.category_id 'Sample_component'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
sucrose
;
stop_
save_
save__Sample_component.Vendor_product_code
_item_description.description
;
The product code assigned by the vendor.
;
_item.name '_Sample_component.Vendor_product_code'
_item.category_id 'Sample_component'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
1456378
;
stop_
save_
save__Sample_component.Sf_ID
_item_description.description
;
Pointer to '_Sample.Sf_ID'
;
_item.name '_Sample_component.Sf_ID'
_item.category_id 'Sample_component'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Sample_component.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Sample_component.Entry_ID'
_item.category_id 'Sample_component'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Sample_component.Sample_ID
_item_description.description
;
Pointer to '_Sample.ID'
;
_item.name '_Sample_component.Sample_ID'
_item.category_id 'Sample_component'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Sample_component_atom_isotope
_category.description
;
Items in the sample_component_atom_isotope category provide information about the isotopic labeling of individual atom in a component of a sample when complex patterns of selective isotopic labeling are used.
;
_category.id 'Sample_component_atom_isotope'
_category.mandatory_code yes
loop_
_category_key.name
'_Sample_component_atom_isotope.Sample_component_ID'
'_Sample_component_atom_isotope.Entity_ID'
'_Sample_component_atom_isotope.Comp_index_ID'
'_Sample_component_atom_isotope.Atom_ID'
'_Sample_component_atom_isotope.Atom_isotope_number'
'_Sample_component_atom_isotope.Entry_ID'
'_Sample_component_atom_isotope.Sample_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'sample'
stop_
save_
save__Sample_component_atom_isotope.Sample_component_ID
_item_description.description
;
Pointer to '_Sample_component.ID'
;
_item.name '_Sample_component_atom_isotope.Sample_component_ID'
_item.category_id 'Sample_component_atom_isotope'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Sample_component_atom_isotope.Mol_common_name
_item_description.description
;
A common name used for the labaled chemical compound.
;
_item.name '_Sample_component_atom_isotope.Mol_common_name'
_item.category_id 'Sample_component_atom_isotope'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Sample_component_atom_isotope.Assembly_atom_ID
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Sample_component_atom_isotope.Assembly_atom_ID'
_item.category_id 'Sample_component_atom_isotope'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Sample_component_atom_isotope.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Sample_component_atom_isotope.Entity_ID'
_item.category_id 'Sample_component_atom_isotope'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Sample_component_atom_isotope.Entity_label
_item_description.description
;
Pointer to a saveframe of the category 'entity'
;
_item.name '_Sample_component_atom_isotope.Entity_label'
_item.category_id 'Sample_component_atom_isotope'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Sample_component_atom_isotope.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Sample_component_atom_isotope.Comp_ID'
_item.category_id 'Sample_component_atom_isotope'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Sample_component_atom_isotope.Comp_isotope_label_code
_item_description.description
;
A code that uniquely defines the atoms that are isotopically labeled in
a chemical component.
;
_item.name '_Sample_component_atom_isotope.Comp_isotope_label_code'
_item.category_id 'Sample_component_atom_isotope'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Sample_component_atom_isotope.Comp_index_ID
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Sample_component_atom_isotope.Comp_index_ID'
_item.category_id 'Sample_component_atom_isotope'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Sample_component_atom_isotope.Seq_ID
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Sample_component_atom_isotope.Seq_ID'
_item.category_id 'Sample_component_atom_isotope'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Sample_component_atom_isotope.Atom_ID
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Sample_component_atom_isotope.Atom_ID'
_item.category_id 'Sample_component_atom_isotope'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Sample_component_atom_isotope.Atom_type
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_Sample_component_atom_isotope.Atom_type'
_item.category_id 'Sample_component_atom_isotope'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Sample_component_atom_isotope.Atom_isotope_number
_item_description.description
;
The mass number for the chemical element (number of protons plus number
of neutrons in the nucleus).
;
_item.name '_Sample_component_atom_isotope.Atom_isotope_number'
_item.category_id 'Sample_component_atom_isotope'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Sample_component_atom_isotope.Label_pct
_item_description.description
;
The percentage of the atoms at this site that are labeled with the designated
isotope.
;
_item.name '_Sample_component_atom_isotope.Label_pct'
_item.category_id 'Sample_component_atom_isotope'
_item.mandatory_code yes
_item_type.code 'float'
save_
save__Sample_component_atom_isotope.Auth_entity_assembly_ID
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_Sample_component_atom_isotope.Auth_entity_assembly_ID'
_item.category_id 'Sample_component_atom_isotope'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Sample_component_atom_isotope.Auth_entity_ID
_item_description.description
;
An alternative identifier for Entity_ID that may be provided by an author
in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not need to
correspond to the value for Entity_ID.
;
_item.name '_Sample_component_atom_isotope.Auth_entity_ID'
_item.category_id 'Sample_component_atom_isotope'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Sample_component_atom_isotope.Auth_seq_ID
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Sample_component_atom_isotope.Auth_seq_ID'
_item.category_id 'Sample_component_atom_isotope'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Sample_component_atom_isotope.Auth_comp_ID
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Sample_component_atom_isotope.Auth_comp_ID'
_item.category_id 'Sample_component_atom_isotope'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Sample_component_atom_isotope.Auth_atom_ID
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Sample_component_atom_isotope.Auth_atom_ID'
_item.category_id 'Sample_component_atom_isotope'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Sample_component_atom_isotope.Sf_ID
_item_description.description
;
Pointer to '_Sample.Sf_ID'
;
_item.name '_Sample_component_atom_isotope.Sf_ID'
_item.category_id 'Sample_component_atom_isotope'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Sample_component_atom_isotope.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Sample_component_atom_isotope.Entry_ID'
_item.category_id 'Sample_component_atom_isotope'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Sample_component_atom_isotope.Sample_ID
_item_description.description
;
Pointer to '_Sample.ID'
;
_item.name '_Sample_component_atom_isotope.Sample_ID'
_item.category_id 'Sample_component_atom_isotope'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Sample_citation
_category.description
;
Items in the sample_citation category provide links to the citations category where reference citations with information about a sample or its preparation can be found.
;
_category.id 'Sample_citation'
_category.mandatory_code yes
loop_
_category_key.name
'_Sample_citation.Citation_ID'
'_Sample_citation.Entry_ID'
'_Sample_citation.Sample_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'sample'
stop_
save_
save__Sample_citation.Citation_ID
_item_description.description
;
Pointer to '_Citation.ID'
;
_item.name '_Sample_citation.Citation_ID'
_item.category_id 'Sample_citation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Sample_citation.Citation_label
_item_description.description
;
Pointer to a saveframe of the category citation.
;
_item.name '_Sample_citation.Citation_label'
_item.category_id 'Sample_citation'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Sample_citation.Sf_ID
_item_description.description
;
Pointer to '_Sample.Sf_ID'
;
_item.name '_Sample_citation.Sf_ID'
_item.category_id 'Sample_citation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Sample_citation.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Sample_citation.Entry_ID'
_item.category_id 'Sample_citation'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Sample_citation.Sample_ID
_item_description.description
;
Pointer to '_Sample.ID'
;
_item.name '_Sample_citation.Sample_ID'
_item.category_id 'Sample_citation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Sample_condition_list
_category.description
;
Items in the sample_conditions_list define a unique set of sample conditions.
;
_category.id 'Sample_condition_list'
_category.mandatory_code yes
loop_
_category_key.name
'_Sample_condition_list.Entry_ID'
'_Sample_condition_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'sample_conditions'
stop_
save_
save__Sample_condition_list.Sf_category
_item_description.description
;
Category assigned to the information in the saveframe.
;
_item.name '_Sample_condition_list.Sf_category'
_item.category_id 'Sample_condition_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Sample_condition_list.Sf_framecode
_item_description.description
;
A descriptive label that uniquely identifies this set of sample conditions
within an entry.
;
_item.name '_Sample_condition_list.Sf_framecode'
_item.category_id 'Sample_condition_list'
_item.mandatory_code yes
_item_type.code 'framecode'
_item_default.value 'sample_conditions_1'
loop_
_item_examples.case
;
conditions_1
;
stop_
save_
save__Sample_condition_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Sample_condition_list.Entry_ID'
_item.category_id 'Sample_condition_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Sample_condition_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Sample_condition_list.Sf_ID' 'Sample_condition_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Sample_condition_list.ID
_item_description.description
;
A value that uniquely identifies the set of sample conditions from other sample
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Sample_condition_list.ID' 'Sample_condition_list' yes
'_Sample_condition_variable.Sample_condition_list_ID' 'Sample_condition_variable' yes
'_Sample_condition_citation.Sample_condition_list_ID' 'Sample_condition_citation' yes
'_Experiment.Sample_condition_list_ID' 'Experiment' yes
'_Assigned_chem_shift_list.Sample_condition_list_ID' 'Assigned_chem_shift_list' yes
'_Chem_shifts_calc_type.Modeled_sample_cond_list_ID' 'Chem_shifts_calc_type' yes
'_Coupling_constant_list.Sample_condition_list_ID' 'Coupling_constant_list' yes
'_Theoretical_coupling_constant_list.Sample_condition_list_ID' 'Theoretical_coupling_constant_list' yes
'_Spectral_peak_list.Sample_condition_list_ID' 'Spectral_peak_list' yes
'_Chem_shift_isotope_effect_list.Sample_condition_list_ID' 'Chem_shift_isotope_effect_list' yes
'_Chem_shift_perturbation_list.Sample_condition_list_ID' 'Chem_shift_perturbation_list' yes
'_Chem_shift_anisotropy.Sample_condition_list_ID' 'Chem_shift_anisotropy' yes
'_RDC_list.Sample_condition_list_ID' 'RDC_list' yes
'_Dipolar_coupling_list.Sample_condition_list_ID' 'Dipolar_coupling_list' yes
'_Spectral_density_list.Sample_condition_list_ID' 'Spectral_density_list' yes
'_Other_data_type_list.Sample_condition_list_ID' 'Other_data_type_list' yes
'_Chemical_rate_list.Sample_condition_list_ID' 'Chemical_rate_list' yes
'_H_exch_rate_list.Sample_condition_list_ID' 'H_exch_rate_list' yes
'_H_exch_protection_factor_list.Sample_condition_list_ID' 'H_exch_protection_factor_list' yes
'_Homonucl_NOE_list.Sample_condition_list_ID' 'Homonucl_NOE_list' yes
'_Heteronucl_NOE_list.Sample_condition_list_ID' 'Heteronucl_NOE_list' yes
'_Theoretical_heteronucl_NOE_list.Sample_condition_list_ID' 'Theoretical_heteronucl_NOE_list' yes
'_Heteronucl_T1_list.Sample_condition_list_ID' 'Heteronucl_T1_list' yes
'_Theoretical_heteronucl_T1_list.Sample_condition_list_ID' 'Theoretical_heteronucl_T1_list' yes
'_Heteronucl_T1rho_list.Sample_condition_list_ID' 'Heteronucl_T1rho_list' yes
'_Heteronucl_T2_list.Sample_condition_list_ID' 'Heteronucl_T2_list' yes
'_Theoretical_heteronucl_T2_list.Sample_condition_list_ID' 'Theoretical_heteronucl_T2_list' yes
'_Auto_relaxation_list.Sample_condition_list_ID' 'Auto_relaxation_list' yes
'_Theoretical_auto_relaxation_list.Sample_condition_list_ID' 'Theoretical_auto_relaxation_list' yes
'_Dipole_dipole_relax_list.Sample_condition_list_ID' 'Dipole_dipole_relax_list' yes
'_Cross_correlation_DD_list.Sample_condition_list_ID' 'Cross_correlation_DD_list' yes
'_Theoretical_cross_correlation_DD_list.Sample_condition_list_ID' 'Theoretical_cross_correlation_DD_list' yes
'_Cross_correlation_D_CSA_list.Sample_condition_list_ID' 'Cross_correlation_D_CSA_list' yes
'_Order_parameter_list.Sample_condition_list_ID' 'Order_parameter_list' yes
'_PH_titration_list.Sample_condition_list_ID' 'PH_titration_list' yes
'_D_H_fractionation_factor_list.Sample_condition_list_ID' 'D_H_fractionation_factor_list' yes
'_Binding_value_list.Sample_condition_list_ID' 'Binding_value_list' yes
'_Deduced_secd_struct_list.Sample_condition_list_ID' 'Deduced_secd_struct_list' yes
'_Deduced_H_bond_list.Sample_condition_list_ID' 'Deduced_H_bond_list' yes
'_Conformer_family_coord_set.Sample_condition_list_ID' 'Conformer_family_coord_set' yes
'_SAXS_constraint_list.Sample_condition_list_ID' 'SAXS_constraint_list' yes
'_MZ_ratio_data_list.Sample_condition_list_ID' 'MZ_ratio_data_list' yes
'_MS_chromatogram_list.Sample_condition_list_ID' 'MS_chromatogram_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Sample_condition_variable.Sample_condition_list_ID' '_Sample_condition_list.ID'
'_Sample_condition_citation.Sample_condition_list_ID' '_Sample_condition_list.ID'
'_Experiment.Sample_condition_list_ID' '_Sample_condition_list.ID'
'_Assigned_chem_shift_list.Sample_condition_list_ID' '_Sample_condition_list.ID'
'_Chem_shifts_calc_type.Modeled_sample_cond_list_ID' '_Sample_condition_list.ID'
'_Coupling_constant_list.Sample_condition_list_ID' '_Sample_condition_list.ID'
'_Theoretical_coupling_constant_list.Sample_condition_list_ID' '_Sample_condition_list.ID'
'_Spectral_peak_list.Sample_condition_list_ID' '_Sample_condition_list.ID'
'_Chem_shift_isotope_effect_list.Sample_condition_list_ID' '_Sample_condition_list.ID'
'_Chem_shift_perturbation_list.Sample_condition_list_ID' '_Sample_condition_list.ID'
'_Chem_shift_anisotropy.Sample_condition_list_ID' '_Sample_condition_list.ID'
'_RDC_list.Sample_condition_list_ID' '_Sample_condition_list.ID'
'_Dipolar_coupling_list.Sample_condition_list_ID' '_Sample_condition_list.ID'
'_Spectral_density_list.Sample_condition_list_ID' '_Sample_condition_list.ID'
'_Other_data_type_list.Sample_condition_list_ID' '_Sample_condition_list.ID'
'_Chemical_rate_list.Sample_condition_list_ID' '_Sample_condition_list.ID'
'_H_exch_rate_list.Sample_condition_list_ID' '_Sample_condition_list.ID'
'_H_exch_protection_factor_list.Sample_condition_list_ID' '_Sample_condition_list.ID'
'_Homonucl_NOE_list.Sample_condition_list_ID' '_Sample_condition_list.ID'
'_Heteronucl_NOE_list.Sample_condition_list_ID' '_Sample_condition_list.ID'
'_Theoretical_heteronucl_NOE_list.Sample_condition_list_ID' '_Sample_condition_list.ID'
'_Heteronucl_T1_list.Sample_condition_list_ID' '_Sample_condition_list.ID'
'_Theoretical_heteronucl_T1_list.Sample_condition_list_ID' '_Sample_condition_list.ID'
'_Heteronucl_T1rho_list.Sample_condition_list_ID' '_Sample_condition_list.ID'
'_Heteronucl_T2_list.Sample_condition_list_ID' '_Sample_condition_list.ID'
'_Theoretical_heteronucl_T2_list.Sample_condition_list_ID' '_Sample_condition_list.ID'
'_Auto_relaxation_list.Sample_condition_list_ID' '_Sample_condition_list.ID'
'_Theoretical_auto_relaxation_list.Sample_condition_list_ID' '_Sample_condition_list.ID'
'_Dipole_dipole_relax_list.Sample_condition_list_ID' '_Sample_condition_list.ID'
'_Cross_correlation_DD_list.Sample_condition_list_ID' '_Sample_condition_list.ID'
'_Theoretical_cross_correlation_DD_list.Sample_condition_list_ID' '_Sample_condition_list.ID'
'_Cross_correlation_D_CSA_list.Sample_condition_list_ID' '_Sample_condition_list.ID'
'_Order_parameter_list.Sample_condition_list_ID' '_Sample_condition_list.ID'
'_PH_titration_list.Sample_condition_list_ID' '_Sample_condition_list.ID'
'_D_H_fractionation_factor_list.Sample_condition_list_ID' '_Sample_condition_list.ID'
'_Binding_value_list.Sample_condition_list_ID' '_Sample_condition_list.ID'
'_Deduced_secd_struct_list.Sample_condition_list_ID' '_Sample_condition_list.ID'
'_Deduced_H_bond_list.Sample_condition_list_ID' '_Sample_condition_list.ID'
'_Conformer_family_coord_set.Sample_condition_list_ID' '_Sample_condition_list.ID'
'_SAXS_constraint_list.Sample_condition_list_ID' '_Sample_condition_list.ID'
'_MZ_ratio_data_list.Sample_condition_list_ID' '_Sample_condition_list.ID'
'_MS_chromatogram_list.Sample_condition_list_ID' '_Sample_condition_list.ID'
stop_
_item_type.code 'int'
save_
save__Sample_condition_list.Name
_item_description.description
;
A descriptive name that uniquely identifies this set of sample conditions
within the entry.
;
_item.name '_Sample_condition_list.Name'
_item.category_id 'Sample_condition_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Sample_condition_list.Details
_item_description.description
;
General details describing conditions of both the sample and the environment
during measurements.
;
_item.name '_Sample_condition_list.Details'
_item.category_id 'Sample_condition_list'
_item.mandatory_code no
_item_type.code 'text'
loop_
_item_examples.case
;
The high salinity of the sample may have contributed to overheating of the sample during experiments with long saturation periods like the TOCSY experiments.
;
stop_
save_
save_Sample_condition_variable
_category.description
;
Items in the sample_condition_variable category define specific sample conditions like temperature or pH and the values for the sample conditions used in collecting experimental data.
;
_category.id 'Sample_condition_variable'
_category.mandatory_code yes
loop_
_category_key.name
'_Sample_condition_variable.Type'
'_Sample_condition_variable.Entry_ID'
'_Sample_condition_variable.Sample_condition_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'sample_conditions'
stop_
save_
save__Sample_condition_variable.Type
_item_description.description
;
The variable used to define a specific sample condition (i.e., temperature)used
when conducting experiments used to derive the experimental data included
in the file.
;
_item.name '_Sample_condition_variable.Type'
_item.category_id 'Sample_condition_variable'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag yes
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
pH ?
pH* ?
pD ?
temperature ?
pressure ?
'ionic strength' ?
viscosity ?
'dielectric constant' ?
'temperature controller setting' ?
stop_
loop_
_item_examples.case
;
temperature, pressure, pH
;
stop_
save_
save__Sample_condition_variable.Val
_item_description.description
;
Value for the variable (temperature pressure pH). Units will be listed below.
;
_item.name '_Sample_condition_variable.Val'
_item.category_id 'Sample_condition_variable'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
308
;
stop_
save_
save__Sample_condition_variable.Val_err
_item_description.description
;
Estimate the standard error on the value for the sample condition.
;
_item.name '_Sample_condition_variable.Val_err'
_item.category_id 'Sample_condition_variable'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
0.2
;
stop_
save_
save__Sample_condition_variable.Val_units
_item_description.description
;
Units for the value of the sample condition (temperature pressure pH).
;
_item.name '_Sample_condition_variable.Val_units'
_item.category_id 'Sample_condition_variable'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
Pa "Pascal, 1 Pa = 1 N m^-2"
bar "bar, 1 bar = 10^5 Pa"
atm ?
mmHg ?
Torr ?
mbar millibar
K Kelvin
C ?
pH ?
M ?
mM ?
P ?
cP ?
m^2/s ?
Pa.s ?
'Not defined' ?
hPa "hecto Pascal"
pD ?
pH* ?
% ?
s second
stop_
loop_
_item_examples.case
;
K
;
stop_
save_
save__Sample_condition_variable.Sf_ID
_item_description.description
;
Pointer to '_Sample_condition_list.Sf_ID'
;
_item.name '_Sample_condition_variable.Sf_ID'
_item.category_id 'Sample_condition_variable'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Sample_condition_variable.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Sample_condition_variable.Entry_ID'
_item.category_id 'Sample_condition_variable'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Sample_condition_variable.Sample_condition_list_ID
_item_description.description
;
Pointer to '_Sample_condition_list.ID'
;
_item.name '_Sample_condition_variable.Sample_condition_list_ID'
_item.category_id 'Sample_condition_variable'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Sample_condition_citation
_category.description
;
Items in the sample_condition_citation category provide links to the citations category where reference citations with information about a set of sample conditions and their use can be found.
;
_category.id 'Sample_condition_citation'
_category.mandatory_code yes
loop_
_category_key.name
'_Sample_condition_citation.Entry_ID'
'_Sample_condition_citation.Sample_condition_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'sample_conditions'
stop_
save_
save__Sample_condition_citation.Citation_ID
_item_description.description
;
Pointer to '_Citation.ID'
;
_item.name '_Sample_condition_citation.Citation_ID'
_item.category_id 'Sample_condition_citation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Sample_condition_citation.Citation_label
_item_description.description
;
Pointer to a saveframe of the category citation.
;
_item.name '_Sample_condition_citation.Citation_label'
_item.category_id 'Sample_condition_citation'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Sample_condition_citation.Sf_ID
_item_description.description
;
Pointer to '_Sample_condition_list.Sf_ID'
;
_item.name '_Sample_condition_citation.Sf_ID'
_item.category_id 'Sample_condition_citation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Sample_condition_citation.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Sample_condition_citation.Entry_ID'
_item.category_id 'Sample_condition_citation'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Sample_condition_citation.Sample_condition_list_ID
_item_description.description
;
Pointer to '_Sample_condition_list.ID'
;
_item.name '_Sample_condition_citation.Sample_condition_list_ID'
_item.category_id 'Sample_condition_citation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Entity_purity_list
_category.description
;
Items in the entity_purity_list category define a unique set of information about the purity of molecular entities in samples used to collect experimental data.
;
_category.id 'Entity_purity_list'
loop_
_category_key.name
'_Entity_purity_list.Entry_ID'
'_Entity_purity_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'molecule_purity'
stop_
save_
save__Entity_purity_list.Sf_category
_item_description.description
;
Category assigned to the information in the saveframe.
;
_item.name '_Entity_purity_list.Sf_category'
_item.category_id 'Entity_purity_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Entity_purity_list.Sf_framecode
_item_description.description
;
A descriptive label for this set of molecule purity values.
;
_item.name '_Entity_purity_list.Sf_framecode'
_item.category_id 'Entity_purity_list'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Entity_purity_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Entity_purity_list.Entry_ID'
_item.category_id 'Entity_purity_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Entity_purity_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Entity_purity_list.Sf_ID' 'Entity_purity_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Entity_purity_list.ID
_item_description.description
;
An integer value that uniquely identifies this saveframe from other saveframes
in the entry of the same category.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Entity_purity_list.ID' 'Entity_purity_list' yes
'_Entity_purity.Entity_purity_list_ID' 'Entity_purity' yes
'_Entity_purity_citation.Entity_purity_list_ID' 'Entity_purity_citation' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Entity_purity.Entity_purity_list_ID' '_Entity_purity_list.ID'
'_Entity_purity_citation.Entity_purity_list_ID' '_Entity_purity_list.ID'
stop_
_item_type.code 'int'
save_
save__Entity_purity_list.Details
_item_description.description
;
Text providing additional information describing the purity of the molecules
reported.
;
_item.name '_Entity_purity_list.Details'
_item.category_id 'Entity_purity_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save_Entity_purity
_category.description
;
Items in the entity_purity category define the purity of a molecular entity in a sample.
;
_category.id 'Entity_purity'
loop_
_category_key.name
'_Entity_purity.ID'
'_Entity_purity.Entry_ID'
'_Entity_purity.Entity_purity_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'molecule_purity'
stop_
save_
save__Entity_purity.ID
_item_description.description
;
An integer value that uniquely identifies the purity value in the table
of reported purity values in the entry.
;
_item.name '_Entity_purity.ID'
_item.category_id 'Entity_purity'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Entity_purity.Sample_ID
_item_description.description
;
Pointer to '_Sample.ID'
;
_item.name '_Entity_purity.Sample_ID'
_item.category_id 'Entity_purity'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Entity_purity.Sample_label
_item_description.description
;
Pointer to a saveframe of the category sample.
;
_item.name '_Entity_purity.Sample_label'
_item.category_id 'Entity_purity'
_item.mandatory_code no
_item_type.code 'framecode'
_item_default.value 'sample_1'
save_
save__Entity_purity.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Entity_purity.Entity_ID'
_item.category_id 'Entity_purity'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Entity_purity.Entity_label
_item_description.description
;
Pointer to a saveframe of the category entity.
;
_item.name '_Entity_purity.Entity_label'
_item.category_id 'Entity_purity'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Entity_purity.Val
_item_description.description
;
Purity value
;
_item.name '_Entity_purity.Val'
_item.category_id 'Entity_purity'
_item.mandatory_code yes
_item_type.code 'float'
save_
save__Entity_purity.Val_units
_item_description.description
;
Units for the reported purity value.
;
_item.name '_Entity_purity.Val_units'
_item.category_id 'Entity_purity'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Entity_purity.Measurement_method
_item_description.description
;
Technique used to determine the purity of the molecule.
;
_item.name '_Entity_purity.Measurement_method'
_item.category_id 'Entity_purity'
_item.mandatory_code yes
_item_type.code 'line'
loop_
_item_examples.case
;
mass spectrometry
;
stop_
save_
save__Entity_purity.Details
_item_description.description
;
Text describing the reported purity values and measurements.
;
_item.name '_Entity_purity.Details'
_item.category_id 'Entity_purity'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Entity_purity.Sf_ID
_item_description.description
;
Pointer to '_Entity_purity_list.Sf_ID'
;
_item.name '_Entity_purity.Sf_ID'
_item.category_id 'Entity_purity'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Entity_purity.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Entity_purity.Entry_ID'
_item.category_id 'Entity_purity'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Entity_purity.Entity_purity_list_ID
_item_description.description
;
Pointer to '_Entity_purity_list.ID'
;
_item.name '_Entity_purity.Entity_purity_list_ID'
_item.category_id 'Entity_purity'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Entity_purity_citation
_category.description
;
Items in the entity_purity_citation provide links to the citations category where literature references can be found.
;
_category.id 'Entity_purity_citation'
loop_
_category_key.name
'_Entity_purity_citation.Citation_ID'
'_Entity_purity_citation.Entry_ID'
'_Entity_purity_citation.Entity_purity_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'molecule_purity'
stop_
save_
save__Entity_purity_citation.Citation_ID
_item_description.description
;
Pointer to '_Citation.ID'
;
_item.name '_Entity_purity_citation.Citation_ID'
_item.category_id 'Entity_purity_citation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Entity_purity_citation.Citation_label
_item_description.description
;
Pointer to a saveframe of the category citation.
;
_item.name '_Entity_purity_citation.Citation_label'
_item.category_id 'Entity_purity_citation'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Entity_purity_citation.Sf_ID
_item_description.description
;
Pointer to '_Entity_purity_list.Sf_ID'
;
_item.name '_Entity_purity_citation.Sf_ID'
_item.category_id 'Entity_purity_citation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Entity_purity_citation.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Entity_purity_citation.Entry_ID'
_item.category_id 'Entity_purity_citation'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Entity_purity_citation.Entity_purity_list_ID
_item_description.description
;
Pointer to '_Entity_purity_list.ID'
;
_item.name '_Entity_purity_citation.Entity_purity_list_ID'
_item.category_id 'Entity_purity_citation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Software
_category.description
;
Items in the software category describe software applications.
;
_category.id 'Software'
loop_
_category_key.name
'_Software.Entry_ID'
'_Software.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'software'
stop_
save_
save__Software.Sf_category
_item_description.description
;
Category assigned to the information in the saveframe.
;
_item.name '_Software.Sf_category'
_item.category_id 'Software'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Software.Sf_framecode
_item_description.description
;
A label that uniquely identifies the software from other software listed
in the entry.
;
_item.name '_Software.Sf_framecode'
_item.category_id 'Software'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'framecode'
loop_
_item_enumeration.value
_item_enumeration.detail
AMBER ?
AngleSearch ?
ANSIG ?
Analysis ?
AQUA ?
ARIA ?
AURELIA ?
Auremol ?
AutoAssign ?
AutoStructure ?
AVS ?
AZARA ?
BIRDER ?
CAPP ?
CARA ?
CppNMR ?
CING ?
CNS ?
CNSSOLVE ?
CORMA ?
CSI ?
CS-Rosetta ?
CURVES ?
CYANA ?
DELTA ?
DGII ?
DIAMOD ?
DISCOVER ?
DSPACE ?
DYANA ?
DYNAMO ?
EMBOSS ?
FANTOM ?
Felix ?
GARANT ?
Gaussian ?
GIFA ?
GROMOS ?
HADDOCK ?
HYPER ?
InsightII ?
MARDIGRAS ?
ModelFree ?
Molmol ?
MORASS ?
NDEE ?
NMRbox ?
NMRCOMPASS ?
NMRDraw ?
NMRPipe ?
NMRView ?
NOAH ?
NOEID ?
NUCFIT ?
NUTS ?
OPAL ?
PECAN ?
PINE ?
PIPP ?
PISTACHIO ?
Procheck ?
ProcheckNMR ?
P-ROI ?
PRONTO ?
PROSA ?
PSVS ?
QUEEN ?
Relax ?
RESCUE ?
SANE ?
SPARKY ?
SPARTA ?
SPARTA+ ?
SPSCAN ?
SYBYL ?
TALOS ?
TINKER ?
TOPSPIN ?
TRIPOS ?
UXNMR ?
VNMR ?
VNMRJ ?
WhatIF ?
Wattos ?
XEASY ?
X-PLOR ?
'X-PLOR NIH' ?
xwinnmr ?
stop_
loop_
_item_examples.case
;
X-PLOR
;
stop_
save_
save__Software.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Software.Entry_ID'
_item.category_id 'Software'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Software.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Software.Sf_ID' 'Software' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Software.ID
_item_description.description
;
A value that uniquely identifies the software from other software listed
in the entry.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Software.ID' 'Software' yes
'_Entry.Generated_software_ID' 'Entry' yes
'_Chem_struct_descriptor.Software_ID' 'Chem_struct_descriptor' yes
'_Vendor.Software_ID' 'Vendor' yes
'_Task.Software_ID' 'Task' yes
'_Software_citation.Software_ID' 'Software_citation' yes
'_Mass_spec_software.Software_ID' 'Mass_spec_software' yes
'_NMR_spec_expt.Software_ID' 'NMR_spec_expt' yes
'_NMR_spectral_proc_software.Software_ID' 'NMR_spectral_proc_software' yes
'_MS_expt_software.Software_ID' 'MS_expt_software' yes
'_FRET_expt.Software_ID' 'FRET_expt' yes
'_EMR_expt.Software_ID' 'EMR_expt' yes
'_SAXS_expt.Software_ID' 'SAXS_expt' yes
'_Chem_shift_software.Software_ID' 'Chem_shift_software' yes
'_Chem_shifts_calc_software.Software_ID' 'Chem_shifts_calc_software' yes
'_Coupling_constant_software.Software_ID' 'Coupling_constant_software' yes
'_Theoretical_coupling_constant_software.Software_ID' 'Theoretical_coupling_constant_software' yes
'_Spectral_peak_software.Software_ID' 'Spectral_peak_software' yes
'_Isotope_effect_software.Software_ID' 'Isotope_effect_software' yes
'_Chem_shift_perturbation_software.Software_ID' 'Chem_shift_perturbation_software' yes
'_CS_anisotropy_software.Software_ID' 'CS_anisotropy_software' yes
'_RDC_software.Software_ID' 'RDC_software' yes
'_Dipolar_coupling_software.Software_ID' 'Dipolar_coupling_software' yes
'_Spectral_density_software.Software_ID' 'Spectral_density_software' yes
'_Other_data_software.Software_ID' 'Other_data_software' yes
'_Chemical_rate_software.Software_ID' 'Chemical_rate_software' yes
'_H_exch_rate_software.Software_ID' 'H_exch_rate_software' yes
'_H_exch_protection_fact_software.Software_ID' 'H_exch_protection_fact_software' yes
'_Homonucl_NOE_software.Software_ID' 'Homonucl_NOE_software' yes
'_Heteronucl_NOE_software.Software_ID' 'Heteronucl_NOE_software' yes
'_Theoretical_heteronucl_NOE_software.Software_ID' 'Theoretical_heteronucl_NOE_software' yes
'_Heteronucl_T1_software.Software_ID' 'Heteronucl_T1_software' yes
'_Theoretical_heteronucl_T1_software.Software_ID' 'Theoretical_heteronucl_T1_software' yes
'_Heteronucl_T1rho_software.Software_ID' 'Heteronucl_T1rho_software' yes
'_Heteronucl_T2_software.Software_ID' 'Heteronucl_T2_software' yes
'_Theoretical_heteronucl_T2_software.Software_ID' 'Theoretical_heteronucl_T2_software' yes
'_Auto_relaxation_software.Software_ID' 'Auto_relaxation_software' yes
'_Theoretical_auto_relaxation_software.Software_ID' 'Theoretical_auto_relaxation_software' yes
'_Dipole_dipole_relax_software.Software_ID' 'Dipole_dipole_relax_software' yes
'_Cross_correlation_DD_software.Software_ID' 'Cross_correlation_DD_software' yes
'_Theoretical_cross_correlation_DD_software.Software_ID' 'Theoretical_cross_correlation_DD_software' yes
'_Cross_correlation_D_CSA_software.Software_ID' 'Cross_correlation_D_CSA_software' yes
'_Order_parameter_software.Software_ID' 'Order_parameter_software' yes
'_PH_titration_software.Software_ID' 'PH_titration_software' yes
'_D_H_fract_factor_software.Software_ID' 'D_H_fract_factor_software' yes
'_Binding_software.Software_ID' 'Binding_software' yes
'_Deduced_secd_struct_software.Software_ID' 'Deduced_secd_struct_software' yes
'_Deduced_H_bond_software.Software_ID' 'Deduced_H_bond_software' yes
'_Conf_stats_software.Software_ID' 'Conf_stats_software' yes
'_Conformer_family_refinement.Software_ID' 'Conformer_family_refinement' yes
'_Conformer_family_software.Software_ID' 'Conformer_family_software' yes
'_Rep_conf_software.Software_ID' 'Rep_conf_software' yes
'_Constraint_file.Software_ID' 'Constraint_file' yes
'_Force_constant_software.Software_ID' 'Force_constant_software' yes
'_Struct_anno_software.Software_ID' 'Struct_anno_software' yes
'_Gen_dist_constraint_software.Software_ID' 'Gen_dist_constraint_software' yes
'_Gen_dist_constraint_software_param.Software_ID' 'Gen_dist_constraint_software_param' yes
'_Distance_constraint_software.Software_ID' 'Distance_constraint_software' yes
'_Dist_constr_software_setting.Software_ID' 'Dist_constr_software_setting' yes
'_Floating_chirality_software.Software_ID' 'Floating_chirality_software' yes
'_Torsion_angle_constraint_software.Software_ID' 'Torsion_angle_constraint_software' yes
'_RDC_constraint_software.Software_ID' 'RDC_constraint_software' yes
'_J_three_bond_constraint_software.Software_ID' 'J_three_bond_constraint_software' yes
'_CA_CB_constraint_software.Software_ID' 'CA_CB_constraint_software' yes
'_H_chem_shift_constraint_software.Software_ID' 'H_chem_shift_constraint_software' yes
'_SAXS_constraint_software.Software_ID' 'SAXS_constraint_software' yes
'_Other_constraint_software.Software_ID' 'Other_constraint_software' yes
'_MZ_ratio_software.Software_ID' 'MZ_ratio_software' yes
'_MS_chromatogram_software.Software_ID' 'MS_chromatogram_software' yes
'_Software_applied_methods.Software_ID' 'Software_applied_methods' yes
'_History.Software_ID' 'History' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Entry.Generated_software_ID' '_Software.ID'
'_Chem_struct_descriptor.Software_ID' '_Software.ID'
'_Vendor.Software_ID' '_Software.ID'
'_Task.Software_ID' '_Software.ID'
'_Software_citation.Software_ID' '_Software.ID'
'_Mass_spec_software.Software_ID' '_Software.ID'
'_NMR_spec_expt.Software_ID' '_Software.ID'
'_NMR_spectral_proc_software.Software_ID' '_Software.ID'
'_MS_expt_software.Software_ID' '_Software.ID'
'_FRET_expt.Software_ID' '_Software.ID'
'_EMR_expt.Software_ID' '_Software.ID'
'_SAXS_expt.Software_ID' '_Software.ID'
'_Chem_shift_software.Software_ID' '_Software.ID'
'_Chem_shifts_calc_software.Software_ID' '_Software.ID'
'_Coupling_constant_software.Software_ID' '_Software.ID'
'_Theoretical_coupling_constant_software.Software_ID' '_Software.ID'
'_Spectral_peak_software.Software_ID' '_Software.ID'
'_Isotope_effect_software.Software_ID' '_Software.ID'
'_Chem_shift_perturbation_software.Software_ID' '_Software.ID'
'_CS_anisotropy_software.Software_ID' '_Software.ID'
'_RDC_software.Software_ID' '_Software.ID'
'_Dipolar_coupling_software.Software_ID' '_Software.ID'
'_Spectral_density_software.Software_ID' '_Software.ID'
'_Other_data_software.Software_ID' '_Software.ID'
'_Chemical_rate_software.Software_ID' '_Software.ID'
'_H_exch_rate_software.Software_ID' '_Software.ID'
'_H_exch_protection_fact_software.Software_ID' '_Software.ID'
'_Homonucl_NOE_software.Software_ID' '_Software.ID'
'_Heteronucl_NOE_software.Software_ID' '_Software.ID'
'_Theoretical_heteronucl_NOE_software.Software_ID' '_Software.ID'
'_Heteronucl_T1_software.Software_ID' '_Software.ID'
'_Theoretical_heteronucl_T1_software.Software_ID' '_Software.ID'
'_Heteronucl_T1rho_software.Software_ID' '_Software.ID'
'_Heteronucl_T2_software.Software_ID' '_Software.ID'
'_Theoretical_heteronucl_T2_software.Software_ID' '_Software.ID'
'_Auto_relaxation_software.Software_ID' '_Software.ID'
'_Theoretical_auto_relaxation_software.Software_ID' '_Software.ID'
'_Dipole_dipole_relax_software.Software_ID' '_Software.ID'
'_Cross_correlation_DD_software.Software_ID' '_Software.ID'
'_Theoretical_cross_correlation_DD_software.Software_ID' '_Software.ID'
'_Cross_correlation_D_CSA_software.Software_ID' '_Software.ID'
'_Order_parameter_software.Software_ID' '_Software.ID'
'_PH_titration_software.Software_ID' '_Software.ID'
'_D_H_fract_factor_software.Software_ID' '_Software.ID'
'_Binding_software.Software_ID' '_Software.ID'
'_Deduced_secd_struct_software.Software_ID' '_Software.ID'
'_Deduced_H_bond_software.Software_ID' '_Software.ID'
'_Conf_stats_software.Software_ID' '_Software.ID'
'_Conformer_family_refinement.Software_ID' '_Software.ID'
'_Conformer_family_software.Software_ID' '_Software.ID'
'_Rep_conf_software.Software_ID' '_Software.ID'
'_Constraint_file.Software_ID' '_Software.ID'
'_Force_constant_software.Software_ID' '_Software.ID'
'_Struct_anno_software.Software_ID' '_Software.ID'
'_Gen_dist_constraint_software.Software_ID' '_Software.ID'
'_Gen_dist_constraint_software_param.Software_ID' '_Software.ID'
'_Distance_constraint_software.Software_ID' '_Software.ID'
'_Dist_constr_software_setting.Software_ID' '_Software.ID'
'_Floating_chirality_software.Software_ID' '_Software.ID'
'_Torsion_angle_constraint_software.Software_ID' '_Software.ID'
'_RDC_constraint_software.Software_ID' '_Software.ID'
'_J_three_bond_constraint_software.Software_ID' '_Software.ID'
'_CA_CB_constraint_software.Software_ID' '_Software.ID'
'_H_chem_shift_constraint_software.Software_ID' '_Software.ID'
'_SAXS_constraint_software.Software_ID' '_Software.ID'
'_Other_constraint_software.Software_ID' '_Software.ID'
'_MZ_ratio_software.Software_ID' '_Software.ID'
'_MS_chromatogram_software.Software_ID' '_Software.ID'
'_Software_applied_methods.Software_ID' '_Software.ID'
'_History.Software_ID' '_Software.ID'
stop_
_item_type.code 'int'
save_
save__Software.Type
_item_description.description
;
A value that attempts to classify software applications.
;
_item.name '_Software.Type'
_item.category_id 'Software'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
'NUS schedule generator' ?
'structure calculation' ?
'test lex' ?
stop_
save_
save__Software.Name
_item_description.description
;
The name of the software defined by the author or provider of the software.
;
_item.name '_Software.Name'
_item.category_id 'Software'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
AMBER ?
AngleSearch ?
ANSIG ?
Analysis ?
AQUA ?
ARIA ?
AURELIA ?
AUREMOL ?
AutoAssign ?
AutoStructure ?
AVS ?
AZARA ?
BIRDER ?
CARA ?
CAPP ?
CING ?
CcpNMR ?
CNS ?
CNSSOLVE ?
CORMA ?
CSI ?
CS-Rosetta ?
CURVES ?
CYANA ?
DELTA ?
DGII ?
DIAMOD ?
DISCOVER ?
DSPACE ?
DYANA ?
DYNAMO ?
EMBOSS ?
FANTOM ?
Felix ?
GARANT ?
Gaussian ?
GIFA ?
GROMOS ?
HADDOCK ?
HYPER ?
InsightII ?
MARDIGRAS ?
ModelFree ?
Molmol ?
MORASS ?
NDEE ?
NMRbox ?
NMRCOMPASS ?
NMRDraw ?
NMRPipe ?
NMRView ?
NOAH ?
NOEID ?
NUCFIT ?
NUTS ?
OPAL ?
PECAN ?
PINE ?
PIPP ?
PISTACHIO ?
Procheck ?
ProcheckNMR ?
P-ROI ?
PRONTO ?
PROSA ?
PSVS ?
QUEEN ?
Relax ?
RESCUE ?
SANE ?
SPARKY ?
SPARTA ?
SPARTA+ ?
SPSCAN ?
SYBYL ?
TALOS ?
TINKER ?
TOPSPIN ?
TRIPOS ?
UXNMR ?
VNMR ?
VNMRj ?
WhatIF ?
Wattos ?
XEASY ?
X-PLOR ?
'X-PLOR NIH' ?
xwinnmr ?
stop_
save_
save__Software.Version
_item_description.description
;
The code assigned to the version of the software.
;
_item.name '_Software.Version'
_item.category_id 'Software'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
v3.0.0.8
;
stop_
save_
save__Software.DOI
_item_description.description
;
The DOI locator if available for the software application.
;
_item.name '_Software.DOI'
_item.category_id 'Software'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Software.Details
_item_description.description
;
Text description of the software.
;
_item.name '_Software.Details'
_item.category_id 'Software'
_item.mandatory_code no
_item_type.code 'text'
save_
save_Vendor
_category.description
;
Items in the vendor category define from whom a software application can be obtained.
;
_category.id 'Vendor'
loop_
_category_key.name
'_Vendor.Name'
'_Vendor.Entry_ID'
'_Vendor.Software_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'software'
stop_
save_
save__Vendor.Name
_item_description.description
;
Commercial or academic supplier of the software product.
;
_item.name '_Vendor.Name'
_item.category_id 'Vendor'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
'(ACME) - Delaglio, Zhengrong and Bax' ?
'(AMBER) - Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' ?
'(ANSIG) - Kraulis' ?
'(Analysis) - CCPN' ?
'(AQUA) - Rullmann, Doreleijers and Kaptein' ?
"(ARIA) - Linge, O'Donoghue and Nilges" ?
'(AURELIA) - Neidig, Geyer, Gorler, Antz, Saffrich, Beneicke, Kalbitzer' ?
'(AUREMOL) - Bruker Biospin' ?
'(AutoAssign) - Zimmerman, Moseley, Kulikowski and Montelione' ?
'(AutoStructure) - Huang, Tejero, Powers and Montelione' ?
'(AVS) - Moseley and Montelione' ?
'(AZARA) - Boucher' ?
'(CANDID) - Herrmann, Guntert and Wuthrich' ?
'(CAPP) - Garrett' ?
'(CARA) - Keller and Wuthrich' ?
'(CcpNMR) - CCPN' ?
'(CNS) - Brunger, Adams, Clore, Gros, Nilges and Read' ?
'(CS-Rosetta) - Shen, Vernon, Baker and Bax' ?
'(CYANA) - Guntert, Mumenthaler and Wuthrich' ?
'(DGII) - Accelrys Software Inc.' ?
'(DIANA) - Guntert, Braun and Wuthrich' ?
'(DISCOVER) - Accelrys Software Inc.' ?
'(DSPACE) - Hare' ?
'(DYANA) - Guntert, Braun and Wuthrich' ?
'(DYNAMO) - Delaglio and Kuszewski' ?
'(EMBOSS - Rice, Longden and Bleasby' ?
'(FANTOM) - Braun' ?
'(Felix) - Accelrys Software Inc.' ?
'(GARANT) - Bartels, Guntert, Billeter and Wuthrich' ?
'(Gaussian) - Gaussian, Inc.' ?
'(GIFA) - Delsuc' ?
'(GROMOS) - van Gunsteren and Berendsen' ?
'(HADDOCK) - Alexandre Bonvin' ?
'(HYPER) - Tejero, Monleon, Celda, Powers and Montelione' ?
'(InsightII) - Accelrys Software Inc.' ?
'(ModelFree) - Palmer' ?
'(Molmol) - Koradi, Billeter and Wuthrich' ?
'(MOLPROBITY) - Richardson' ?
'(MORASS) - Luxon' ?
'(NDEE) - Roesch and Herrmann' ?
'(NMRbox) - UConn Health Center' ?
'(NMRDraw) - Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' ?
'(NMRPipe) - Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' ?
'(NMRView) - Johnson, One Moon Scientific' ?
'(NUTS) - Acorn NMR Inc.' ?
'(OPAL) - Luginbuhl, Guntert, Billeter and Wuthrich' ?
'(PECAN) - Eghbalnia, Wang, Bahrami, Assadi, and Markley' ?
'(PINE) - Bahrami, Markley, Assadi, and Eghbalnia' ?
'(PIPP) - Garrett' ?
'(PISTACHIO) - Eghbalnia, Bahrami, Wang, Assadi and Markley' ?
'(Procheck) - Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Thornton' ?
'(ProcheckNMR) - Laskowski and MacArthur' ?
'(P-ROI) - Kohda' ?
'(PRONTO) - Kjur, Andersen and Poulsen' ?
'(PROSA) - Guntert' ?
'(PSVS) - Bhattacharya and Montelione' ?
'(QUEEN) - Nabuurs, Spronk, Krieger, Maassen, Vriend and Vuister' ?
'(RESCUE) - Pons and Delsuc' ?
'(SANE) - Duggan, Legge, Dyson & Wright' ?
'(SPARKY) - Goddard' ?
'(SPARTA) - Shen and Bax' ?
'(SPARTA+) - Shen and Bax' ?
'(SPSCAN) - Glaser' ?
'(STAPP) - Garrett' ?
'(Surflex-Dock) - Tripos' ?
'(SYBYL) - Tripos' ?
'(TALOS) - Cornilescu, Delaglio and Bax' ?
'(TINKER) - Ponder' ?
'(TOPSPIN) - Bruker Biospin' ?
'(TRIAD) - Tripos' ?
'(TRIPOS) - Tripos' ?
'(UXNMR) - Bruker Biospin' ?
'(VNMR) - Varian' ?
'(WhatIF) - Vriend' ?
'(Wattos) - Doreleijers' ?
'(XEASY) - Bartels et al.' ?
'(X-PLOR) - Brunger' ?
'(X-PLOR NIH) - Schwieters, Kuszewski, Tjandra and Clore' ?
'(xwinnmr) - Bruker Biospin' ?
stop_
loop_
_item_examples.case
;
NIH
;
stop_
save_
save__Vendor.Address
_item_description.description
;
Location for the person or company who supplies the software.
;
_item.name '_Vendor.Address'
_item.category_id 'Vendor'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Vendor.Electronic_address
_item_description.description
;
An internet address for the vendor of the software.
;
_item.name '_Vendor.Electronic_address'
_item.category_id 'Vendor'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Vendor.Sf_ID
_item_description.description
;
Pointer to '_Software.Sf_ID'
;
_item.name '_Vendor.Sf_ID'
_item.category_id 'Vendor'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Vendor.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Vendor.Entry_ID'
_item.category_id 'Vendor'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Vendor.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_Vendor.Software_ID'
_item.category_id 'Vendor'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Task
_category.description
;
Items in the task category describe the tasks the software performed.
;
_category.id 'Task'
loop_
_category_key.name
'_Task.Task'
'_Task.Entry_ID'
'_Task.Software_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'software'
stop_
save_
save__Task.Task
_item_description.description
;
A word or brief phrase that describes the job that a software application
was used to carry out.
;
_item.name '_Task.Task'
_item.category_id 'Task'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
collection ?
'chemical shift assignment' ?
'chemical shift calculation' ?
'data analysis' ?
'geometry optimization' ?
'peak picking' ?
processing ?
refinement ?
'structure solution' ?
stop_
loop_
_item_examples.case
;
chemical shift assignments
;
stop_
save_
save__Task.Sf_ID
_item_description.description
;
Pointer to '_Software.Sf_ID'
;
_item.name '_Task.Sf_ID'
_item.category_id 'Task'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Task.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Task.Entry_ID'
_item.category_id 'Task'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Task.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_Task.Software_ID'
_item.category_id 'Task'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Software_citation
_category.description
;
Items in the software_citation category provide links to the citations category where literature references describing the software can be found.
;
_category.id 'Software_citation'
loop_
_category_key.name
'_Software_citation.Citation_ID'
'_Software_citation.Entry_ID'
'_Software_citation.Software_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'software'
stop_
save_
save__Software_citation.Citation_ID
_item_description.description
;
Pointer to '_Citation.ID'
;
_item.name '_Software_citation.Citation_ID'
_item.category_id 'Software_citation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Software_citation.Citation_label
_item_description.description
;
Pointer to a saveframe of the category citation.
;
_item.name '_Software_citation.Citation_label'
_item.category_id 'Software_citation'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Software_citation.Sf_ID
_item_description.description
;
Pointer to '_Software.Sf_ID'
;
_item.name '_Software_citation.Sf_ID'
_item.category_id 'Software_citation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Software_citation.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Software_citation.Entry_ID'
_item.category_id 'Software_citation'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Software_citation.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_Software_citation.Software_ID'
_item.category_id 'Software_citation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Method
_category.description
;
Items in the method category provide meta data about the reported method.
;
_category.id 'Method'
loop_
_category_key.name
'_Method.Entry_ID'
'_Method.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'method'
stop_
save_
save__Method.Sf_category
_item_description.description
;
Category assigned to the information in the saveframe.
;
_item.name '_Method.Sf_category'
_item.category_id 'Method'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Method.Sf_framecode
_item_description.description
;
Descriptive label used to uniquely identify this method.
;
_item.name '_Method.Sf_framecode'
_item.category_id 'Method'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Method.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Method.Entry_ID'
_item.category_id 'Method'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Method.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Method.Sf_ID' 'Method' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Method.ID
_item_description.description
;
A value that uniquely identifies the method describe from other methods
given in the entry.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Method.ID' 'Method' yes
'_Method_file.Method_ID' 'Method_file' yes
'_Method_param.Method_ID' 'Method_param' yes
'_Method_citation.Method_ID' 'Method_citation' yes
'_NMR_spec_expt.Method_ID' 'NMR_spec_expt' yes
'_NMR_spectral_proc_software.Method_ID' 'NMR_spectral_proc_software' yes
'_MS_expt_software.Method_ID' 'MS_expt_software' yes
'_FRET_expt.Method_ID' 'FRET_expt' yes
'_EMR_expt.Method_ID' 'EMR_expt' yes
'_SAXS_expt.Method_ID' 'SAXS_expt' yes
'_Chem_shift_software.Method_ID' 'Chem_shift_software' yes
'_Chem_shifts_calc_software.Method_ID' 'Chem_shifts_calc_software' yes
'_Coupling_constant_software.Method_ID' 'Coupling_constant_software' yes
'_Theoretical_coupling_constant_software.Method_ID' 'Theoretical_coupling_constant_software' yes
'_Spectral_peak_software.Method_ID' 'Spectral_peak_software' yes
'_Peak_char.Derivation_method_ID' 'Peak_char' yes
'_Isotope_effect_software.Method_ID' 'Isotope_effect_software' yes
'_Chem_shift_perturbation_software.Method_ID' 'Chem_shift_perturbation_software' yes
'_CS_anisotropy_software.Method_ID' 'CS_anisotropy_software' yes
'_RDC_software.Method_ID' 'RDC_software' yes
'_Dipolar_coupling_software.Method_ID' 'Dipolar_coupling_software' yes
'_Spectral_density_software.Method_ID' 'Spectral_density_software' yes
'_Other_data_software.Method_ID' 'Other_data_software' yes
'_Chemical_rate_software.Method_ID' 'Chemical_rate_software' yes
'_H_exch_rate_software.Method_ID' 'H_exch_rate_software' yes
'_H_exch_protection_fact_software.Method_ID' 'H_exch_protection_fact_software' yes
'_Homonucl_NOE_software.Method_ID' 'Homonucl_NOE_software' yes
'_Heteronucl_NOE_software.Method_ID' 'Heteronucl_NOE_software' yes
'_Theoretical_heteronucl_NOE_software.Method_ID' 'Theoretical_heteronucl_NOE_software' yes
'_Heteronucl_T1_software.Method_ID' 'Heteronucl_T1_software' yes
'_Theoretical_heteronucl_T1_software.Method_ID' 'Theoretical_heteronucl_T1_software' yes
'_Heteronucl_T1rho_software.Method_ID' 'Heteronucl_T1rho_software' yes
'_Heteronucl_T2_software.Method_ID' 'Heteronucl_T2_software' yes
'_Theoretical_heteronucl_T2_software.Method_ID' 'Theoretical_heteronucl_T2_software' yes
'_Auto_relaxation_software.Method_ID' 'Auto_relaxation_software' yes
'_Theoretical_auto_relaxation_software.Method_ID' 'Theoretical_auto_relaxation_software' yes
'_Dipole_dipole_relax_software.Method_ID' 'Dipole_dipole_relax_software' yes
'_Cross_correlation_DD_software.Method_ID' 'Cross_correlation_DD_software' yes
'_Theoretical_cross_correlation_DD_software.Method_ID' 'Theoretical_cross_correlation_DD_software' yes
'_Cross_correlation_D_CSA_software.Method_ID' 'Cross_correlation_D_CSA_software' yes
'_Order_parameter_software.Method_ID' 'Order_parameter_software' yes
'_PH_titration_software.Method_ID' 'PH_titration_software' yes
'_D_H_fract_factor_software.Method_ID' 'D_H_fract_factor_software' yes
'_Binding_software.Method_ID' 'Binding_software' yes
'_Deduced_secd_struct_software.Method_ID' 'Deduced_secd_struct_software' yes
'_Deduced_secd_struct_exptl.Selection_method_ID' 'Deduced_secd_struct_exptl' yes
'_Deduced_H_bond_software.Method_ID' 'Deduced_H_bond_software' yes
'_Conf_stats_software.Method_ID' 'Conf_stats_software' yes
'_Conformer_family_software.Method_ID' 'Conformer_family_software' yes
'_Rep_conf_software.Method_ID' 'Rep_conf_software' yes
'_Force_constant_software.Method_ID' 'Force_constant_software' yes
'_Tertiary_struct_element_sel.Method_ID' 'Tertiary_struct_element_sel' yes
'_Struct_anno_software.Method_ID' 'Struct_anno_software' yes
'_Secondary_struct_sel.Method_ID' 'Secondary_struct_sel' yes
'_Bond_annotation.Selection_method_ID' 'Bond_annotation' yes
'_Structure_interaction.Selection_method_ID' 'Structure_interaction' yes
'_Gen_dist_constraint_expt.Method_ID' 'Gen_dist_constraint_expt' yes
'_Gen_dist_constraint_software.Method_ID' 'Gen_dist_constraint_software' yes
'_Distance_constraint_expt.Method_ID' 'Distance_constraint_expt' yes
'_Distance_constraint_software.Method_ID' 'Distance_constraint_software' yes
'_Floating_chirality_software.Method_ID' 'Floating_chirality_software' yes
'_Torsion_angle_constraints_expt.Method_ID' 'Torsion_angle_constraints_expt' yes
'_Torsion_angle_constraint_software.Method_ID' 'Torsion_angle_constraint_software' yes
'_RDC_constraint_expt.Method_ID' 'RDC_constraint_expt' yes
'_RDC_constraint_software.Method_ID' 'RDC_constraint_software' yes
'_J_three_bond_constraint_expt.Method_ID' 'J_three_bond_constraint_expt' yes
'_J_three_bond_constraint_software.Method_ID' 'J_three_bond_constraint_software' yes
'_CA_CB_constraint_expt.Method_ID' 'CA_CB_constraint_expt' yes
'_CA_CB_constraint_software.Method_ID' 'CA_CB_constraint_software' yes
'_H_chem_shift_constraint_expt.Method_ID' 'H_chem_shift_constraint_expt' yes
'_H_chem_shift_constraint_software.Method_ID' 'H_chem_shift_constraint_software' yes
'_SAXS_constraint_software.Method_ID' 'SAXS_constraint_software' yes
'_Other_constraint_expt.Method_ID' 'Other_constraint_expt' yes
'_Other_constraint_software.Method_ID' 'Other_constraint_software' yes
'_MZ_ratio_software.Method_ID' 'MZ_ratio_software' yes
'_MS_chromatogram_software.Method_ID' 'MS_chromatogram_software' yes
'_Software_applied_methods.Methods_ID' 'Software_applied_methods' yes
'_History.Method_ID' 'History' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Method_file.Method_ID' '_Method.ID'
'_Method_param.Method_ID' '_Method.ID'
'_Method_citation.Method_ID' '_Method.ID'
'_NMR_spec_expt.Method_ID' '_Method.ID'
'_NMR_spectral_proc_software.Method_ID' '_Method.ID'
'_MS_expt_software.Method_ID' '_Method.ID'
'_FRET_expt.Method_ID' '_Method.ID'
'_EMR_expt.Method_ID' '_Method.ID'
'_SAXS_expt.Method_ID' '_Method.ID'
'_Chem_shift_software.Method_ID' '_Method.ID'
'_Chem_shifts_calc_software.Method_ID' '_Method.ID'
'_Coupling_constant_software.Method_ID' '_Method.ID'
'_Theoretical_coupling_constant_software.Method_ID' '_Method.ID'
'_Spectral_peak_software.Method_ID' '_Method.ID'
'_Peak_char.Derivation_method_ID' '_Method.ID'
'_Isotope_effect_software.Method_ID' '_Method.ID'
'_Chem_shift_perturbation_software.Method_ID' '_Method.ID'
'_CS_anisotropy_software.Method_ID' '_Method.ID'
'_RDC_software.Method_ID' '_Method.ID'
'_Dipolar_coupling_software.Method_ID' '_Method.ID'
'_Spectral_density_software.Method_ID' '_Method.ID'
'_Other_data_software.Method_ID' '_Method.ID'
'_Chemical_rate_software.Method_ID' '_Method.ID'
'_H_exch_rate_software.Method_ID' '_Method.ID'
'_H_exch_protection_fact_software.Method_ID' '_Method.ID'
'_Homonucl_NOE_software.Method_ID' '_Method.ID'
'_Heteronucl_NOE_software.Method_ID' '_Method.ID'
'_Theoretical_heteronucl_NOE_software.Method_ID' '_Method.ID'
'_Heteronucl_T1_software.Method_ID' '_Method.ID'
'_Theoretical_heteronucl_T1_software.Method_ID' '_Method.ID'
'_Heteronucl_T1rho_software.Method_ID' '_Method.ID'
'_Heteronucl_T2_software.Method_ID' '_Method.ID'
'_Theoretical_heteronucl_T2_software.Method_ID' '_Method.ID'
'_Auto_relaxation_software.Method_ID' '_Method.ID'
'_Theoretical_auto_relaxation_software.Method_ID' '_Method.ID'
'_Dipole_dipole_relax_software.Method_ID' '_Method.ID'
'_Cross_correlation_DD_software.Method_ID' '_Method.ID'
'_Theoretical_cross_correlation_DD_software.Method_ID' '_Method.ID'
'_Cross_correlation_D_CSA_software.Method_ID' '_Method.ID'
'_Order_parameter_software.Method_ID' '_Method.ID'
'_PH_titration_software.Method_ID' '_Method.ID'
'_D_H_fract_factor_software.Method_ID' '_Method.ID'
'_Binding_software.Method_ID' '_Method.ID'
'_Deduced_secd_struct_software.Method_ID' '_Method.ID'
'_Deduced_secd_struct_exptl.Selection_method_ID' '_Method.ID'
'_Deduced_H_bond_software.Method_ID' '_Method.ID'
'_Conf_stats_software.Method_ID' '_Method.ID'
'_Conformer_family_software.Method_ID' '_Method.ID'
'_Rep_conf_software.Method_ID' '_Method.ID'
'_Force_constant_software.Method_ID' '_Method.ID'
'_Tertiary_struct_element_sel.Method_ID' '_Method.ID'
'_Struct_anno_software.Method_ID' '_Method.ID'
'_Secondary_struct_sel.Method_ID' '_Method.ID'
'_Bond_annotation.Selection_method_ID' '_Method.ID'
'_Structure_interaction.Selection_method_ID' '_Method.ID'
'_Gen_dist_constraint_expt.Method_ID' '_Method.ID'
'_Gen_dist_constraint_software.Method_ID' '_Method.ID'
'_Distance_constraint_expt.Method_ID' '_Method.ID'
'_Distance_constraint_software.Method_ID' '_Method.ID'
'_Floating_chirality_software.Method_ID' '_Method.ID'
'_Torsion_angle_constraints_expt.Method_ID' '_Method.ID'
'_Torsion_angle_constraint_software.Method_ID' '_Method.ID'
'_RDC_constraint_expt.Method_ID' '_Method.ID'
'_RDC_constraint_software.Method_ID' '_Method.ID'
'_J_three_bond_constraint_expt.Method_ID' '_Method.ID'
'_J_three_bond_constraint_software.Method_ID' '_Method.ID'
'_CA_CB_constraint_expt.Method_ID' '_Method.ID'
'_CA_CB_constraint_software.Method_ID' '_Method.ID'
'_H_chem_shift_constraint_expt.Method_ID' '_Method.ID'
'_H_chem_shift_constraint_software.Method_ID' '_Method.ID'
'_SAXS_constraint_software.Method_ID' '_Method.ID'
'_Other_constraint_expt.Method_ID' '_Method.ID'
'_Other_constraint_software.Method_ID' '_Method.ID'
'_MZ_ratio_software.Method_ID' '_Method.ID'
'_MS_chromatogram_software.Method_ID' '_Method.ID'
'_Software_applied_methods.Methods_ID' '_Method.ID'
'_History.Method_ID' '_Method.ID'
stop_
_item_type.code 'int'
save_
save__Method.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Method.Name'
_item.category_id 'Method'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Method.Derivation_type
_item_description.description
;
The type of derivation used in the reported method.
;
_item.name '_Method.Derivation_type'
_item.category_id 'Method'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Method.Details
_item_description.description
;
Text description providing additional information about the reported method.
;
_item.name '_Method.Details'
_item.category_id 'Method'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Method.Computer_ID
_item_description.description
;
Pointer to '_Computer.ID'
;
_item.name '_Method.Computer_ID'
_item.category_id 'Method'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Method.Computer_label
_item_description.description
;
Pointer to a saveframe of the category computer.
;
_item.name '_Method.Computer_label'
_item.category_id 'Method'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save_Method_file
_category.description
;
Items in the method_file category provide information regarding external files that contain the reported method.
;
_category.id 'Method_file'
loop_
_category_key.name
'_Method_file.Name'
'_Method_file.Entry_ID'
'_Method_file.Method_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'method'
stop_
save_
save__Method_file.ID
_item_description.description
;
Unique ID assigned to the file containing source code or other information
for the described method.
;
_item.name '_Method_file.ID'
_item.category_id 'Method_file'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Method_file.Name
_item_description.description
;
Name for the file containing the source code or protocol for the reported
method.
;
_item.name '_Method_file.Name'
_item.category_id 'Method_file'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Method_file.Text_format
_item_description.description
;
The format used in the ASCII texted document that is the method and is
the value to the tag _Method.Text.
;
_item.name '_Method_file.Text_format'
_item.category_id 'Method_file'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Method_file.Text
_item_description.description
;
The method provided as an ASCII text document that is included in the NMR-STAR
file as a value to this tag.
;
_item.name '_Method_file.Text'
_item.category_id 'Method_file'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Method_file.Sf_ID
_item_description.description
;
Pointer to '_Method.Sf_ID'
;
_item.name '_Method_file.Sf_ID'
_item.category_id 'Method_file'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Method_file.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Method_file.Entry_ID'
_item.category_id 'Method_file'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Method_file.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_Method_file.Method_ID'
_item.category_id 'Method_file'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Method_param
_category.description
;
Items in the method_parameter category provide information regarding an external file that contains the parameters for the reported method.
;
_category.id 'Method_param'
loop_
_category_key.name
'_Method_param.File_name'
'_Method_param.Entry_ID'
'_Method_param.Method_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'method'
stop_
save_
save__Method_param.File_name
_item_description.description
;
Name of the file that contains parameters required to execute the method.
;
_item.name '_Method_param.File_name'
_item.category_id 'Method_param'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Method_param.Text_format
_item_description.description
;
Format in which the method information is encoded.
;
_item.name '_Method_param.Text_format'
_item.category_id 'Method_param'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Method_param.Text
_item_description.description
;
Text for the reported method.
;
_item.name '_Method_param.Text'
_item.category_id 'Method_param'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Method_param.Sf_ID
_item_description.description
;
Pointer to '_Method.Sf_ID'
;
_item.name '_Method_param.Sf_ID'
_item.category_id 'Method_param'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Method_param.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Method_param.Entry_ID'
_item.category_id 'Method_param'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Method_param.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_Method_param.Method_ID'
_item.category_id 'Method_param'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Method_citation
_category.description
;
Items in the method_citation category provide pointers to the citations where the method is described.
;
_category.id 'Method_citation'
loop_
_category_key.name
'_Method_citation.Citation_ID'
'_Method_citation.Entry_ID'
'_Method_citation.Method_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'method'
stop_
save_
save__Method_citation.Citation_ID
_item_description.description
;
Pointer to '_Citation.ID'
;
_item.name '_Method_citation.Citation_ID'
_item.category_id 'Method_citation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Method_citation.Citation_label
_item_description.description
;
Pointer to a saveframe of the category citation.
;
_item.name '_Method_citation.Citation_label'
_item.category_id 'Method_citation'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Method_citation.Sf_ID
_item_description.description
;
Pointer to '_Method.Sf_ID'
;
_item.name '_Method_citation.Sf_ID'
_item.category_id 'Method_citation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Method_citation.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Method_citation.Entry_ID'
_item.category_id 'Method_citation'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Method_citation.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_Method_citation.Method_ID'
_item.category_id 'Method_citation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Mass_spec
_category.description
;
Items in the mass_spec category provide meta information about the mass spectrometer described.
;
_category.id 'Mass_spec'
loop_
_category_key.name
'_Mass_spec.Entry_ID'
'_Mass_spec.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'Mass_spectrometer'
stop_
save_
save__Mass_spec.Sf_category
_item_description.description
;
Category assigned to the information in the saveframe.
;
_item.name '_Mass_spec.Sf_category'
_item.category_id 'Mass_spec'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Mass_spec.Sf_framecode
_item_description.description
;
A label that uniquely identifies the Mass spectrometer from other spectrometers
listed in the entry.
;
_item.name '_Mass_spec.Sf_framecode'
_item.category_id 'Mass_spec'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Mass_spec.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Mass_spec.Entry_ID'
_item.category_id 'Mass_spec'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Mass_spec.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Mass_spec.Sf_ID' 'Mass_spec' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Mass_spec.ID
_item_description.description
;
A value that uniquely identifies the Mass spectrometer from other spectrometers
listed in the entry.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Mass_spec.ID' 'Mass_spec' yes
'_Mass_spec_config.Mass_spec_ID' 'Mass_spec_config' yes
'_Mass_spec_component_param.Mass_spec_ID' 'Mass_spec_component_param' yes
'_Mass_spec_software.Mass_spec_ID' 'Mass_spec_software' yes
'_Mass_spec_citation.Mass_spec_ID' 'Mass_spec_citation' yes
'_Experiment.Mass_spectrometer_ID' 'Experiment' yes
'_MS_expt.Mass_spec_ID' 'MS_expt' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Mass_spec_config.Mass_spec_ID' '_Mass_spec.ID'
'_Mass_spec_component_param.Mass_spec_ID' '_Mass_spec.ID'
'_Mass_spec_software.Mass_spec_ID' '_Mass_spec.ID'
'_Mass_spec_citation.Mass_spec_ID' '_Mass_spec.ID'
'_Experiment.Mass_spectrometer_ID' '_Mass_spec.ID'
'_MS_expt.Mass_spec_ID' '_Mass_spec.ID'
stop_
_item_type.code 'int'
save_
save__Mass_spec.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Mass_spec.Name'
_item.category_id 'Mass_spec'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
Mass spectrometer 1
;
stop_
save_
save__Mass_spec.Type
_item_description.description
;
The type of mass spectrometer used.
;
_item.name '_Mass_spec.Type'
_item.category_id 'Mass_spec'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
Q-TOF ?
'ion TRAP' ?
FTMS ?
Quadrupole ?
stop_
save_
save__Mass_spec.Manufacturer
_item_description.description
;
Name of the company or other entity that built the Mass spectrometer.
;
_item.name '_Mass_spec.Manufacturer'
_item.category_id 'Mass_spec'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
'Alpha Omega Technologies Inc.' ?
Agilent ?
'Analytica of Branford' ?
'Bear Instruments' ?
'Bergmann Messgeraete Entwicklung' ?
'Bruker Daltonics' ?
'Ciphergen Biosystems' ?
'Charles Evans & Associates' ?
'Comstock Inc.' ?
In-Situ ?
Micromass ?
'Hitachi Instruments' ?
'JEOL USA' ?
'Kore Technology Ltd.' ?
'Kratos Analytical' ?
LECO ?
'MKS Instruments' ?
'PE Biosystems' ?
'Perkin Elmer' ?
'Prolab Resources' ?
'Sensar Larson Davis' ?
'Shimadzu Scientific Instruments Inc.' ?
'Thermo Scientific' ?
stop_
save_
save__Mass_spec.Model
_item_description.description
;
The name or acronym used to describe the model of the spectrometer.
;
_item.name '_Mass_spec.Model'
_item.category_id 'Mass_spec'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Mass_spec.Serial_number
_item_description.description
;
Unique code assigned to a specific spectrometer by the manufacturer.
;
_item.name '_Mass_spec.Serial_number'
_item.category_id 'Mass_spec'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Mass_spec.Details
_item_description.description
;
A text description of the Mass spectrometer.
;
_item.name '_Mass_spec.Details'
_item.category_id 'Mass_spec'
_item.mandatory_code no
_item_type.code 'text'
save_
save_Mass_spec_config
_category.description
;
NOT AVAILABLE
;
_category.id 'Mass_spec_config'
loop_
_category_key.name
'_Mass_spec_config.ID'
'_Mass_spec_config.Entry_ID'
'_Mass_spec_config.Mass_spec_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'Mass_spectrometer'
stop_
save_
save__Mass_spec_config.ID
_item_description.description
;
An integer value that uniquely identifies the component of the mass spectrometer.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Mass_spec_config.ID' 'Mass_spec_config' yes
'_Mass_spec_component_param.Mass_spec_config_ID' 'Mass_spec_component_param' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Mass_spec_component_param.Mass_spec_config_ID' '_Mass_spec_config.ID'
stop_
_item_type.code 'int'
save_
save__Mass_spec_config.Ordinal
_item_description.description
;
An integer value that uniquely identifies the position of the component
in the mass spectrometer.
;
_item.name '_Mass_spec_config.Ordinal'
_item.category_id 'Mass_spec_config'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Mass_spec_config.Component_type
_item_description.description
;
The type of component in the mass spectrometer
;
_item.name '_Mass_spec_config.Component_type'
_item.category_id 'Mass_spec_config'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
source ?
analyzer ?
detector ?
stop_
save_
save__Mass_spec_config.Component_name
_item_description.description
;
The name of the component in the mass spectrometer.
;
_item.name '_Mass_spec_config.Component_name'
_item.category_id 'Mass_spec_config'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Mass_spec_config.Sf_ID
_item_description.description
;
Pointer to '_Mass_spec.Sf_ID'
;
_item.name '_Mass_spec_config.Sf_ID'
_item.category_id 'Mass_spec_config'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Mass_spec_config.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Mass_spec_config.Entry_ID'
_item.category_id 'Mass_spec_config'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Mass_spec_config.Mass_spec_ID
_item_description.description
;
Pointer to '_Mass_spec.ID'
;
_item.name '_Mass_spec_config.Mass_spec_ID'
_item.category_id 'Mass_spec_config'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Mass_spec_component_param
_category.description
;
NOT AVAILABLE
;
_category.id 'Mass_spec_component_param'
loop_
_category_key.name
'_Mass_spec_component_param.Mass_spec_config_ID'
'_Mass_spec_component_param.ID'
'_Mass_spec_component_param.Entry_ID'
'_Mass_spec_component_param.Mass_spec_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'Mass_spectrometer'
stop_
save_
save__Mass_spec_component_param.Mass_spec_config_ID
_item_description.description
;
Pointer to '_Mass_spec_config.ID'
;
_item.name '_Mass_spec_component_param.Mass_spec_config_ID'
_item.category_id 'Mass_spec_component_param'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Mass_spec_component_param.ID
_item_description.description
;
An integer value that uniquely identifies the parameter in the list.
;
_item.name '_Mass_spec_component_param.ID'
_item.category_id 'Mass_spec_component_param'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Mass_spec_component_param.Name
_item_description.description
;
The name for the parameter taken from an enumerated list or provided by
a depositor.
;
_item.name '_Mass_spec_component_param.Name'
_item.category_id 'Mass_spec_component_param'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Mass_spec_component_param.Value
_item_description.description
;
The value for the parameter. This value may be numeric or a character string.
;
_item.name '_Mass_spec_component_param.Value'
_item.category_id 'Mass_spec_component_param'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Mass_spec_component_param.Sf_ID
_item_description.description
;
Pointer to '_Mass_spec.Sf_ID'
;
_item.name '_Mass_spec_component_param.Sf_ID'
_item.category_id 'Mass_spec_component_param'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Mass_spec_component_param.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Mass_spec_component_param.Entry_ID'
_item.category_id 'Mass_spec_component_param'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Mass_spec_component_param.Mass_spec_ID
_item_description.description
;
Pointer to '_Mass_spec.ID'
;
_item.name '_Mass_spec_component_param.Mass_spec_ID'
_item.category_id 'Mass_spec_component_param'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Mass_spec_software
_category.description
;
NOT AVAILABLE
;
_category.id 'Mass_spec_software'
loop_
_category_key.name
'_Mass_spec_software.Software_ID'
'_Mass_spec_software.Entry_ID'
'_Mass_spec_software.Mass_spec_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'Mass_spectrometer'
stop_
save_
save__Mass_spec_software.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_Mass_spec_software.Software_ID'
_item.category_id 'Mass_spec_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Mass_spec_software.Software_label
_item_description.description
;
Pointer to a saveframe of the category software.
;
_item.name '_Mass_spec_software.Software_label'
_item.category_id 'Mass_spec_software'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Mass_spec_software.Sf_ID
_item_description.description
;
Pointer to '_Mass_spec.Sf_ID'
;
_item.name '_Mass_spec_software.Sf_ID'
_item.category_id 'Mass_spec_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Mass_spec_software.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Mass_spec_software.Entry_ID'
_item.category_id 'Mass_spec_software'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Mass_spec_software.Mass_spec_ID
_item_description.description
;
Pointer to '_Mass_spec.ID'
;
_item.name '_Mass_spec_software.Mass_spec_ID'
_item.category_id 'Mass_spec_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Mass_spec_citation
_category.description
;
Items in the mass_spec_citation category provide pointers to citations where the mass spectrometer is described.
;
_category.id 'Mass_spec_citation'
loop_
_category_key.name
'_Mass_spec_citation.Citation_ID'
'_Mass_spec_citation.Entry_ID'
'_Mass_spec_citation.Mass_spec_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'Mass_spectrometer'
stop_
save_
save__Mass_spec_citation.Citation_ID
_item_description.description
;
Pointer to '_Citation.ID'
;
_item.name '_Mass_spec_citation.Citation_ID'
_item.category_id 'Mass_spec_citation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Mass_spec_citation.Citation_label
_item_description.description
;
Pointer to a saveframe of the category citation.
;
_item.name '_Mass_spec_citation.Citation_label'
_item.category_id 'Mass_spec_citation'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Mass_spec_citation.Sf_ID
_item_description.description
;
Pointer to '_Mass_spec.Sf_ID'
;
_item.name '_Mass_spec_citation.Sf_ID'
_item.category_id 'Mass_spec_citation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Mass_spec_citation.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Mass_spec_citation.Entry_ID'
_item.category_id 'Mass_spec_citation'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Mass_spec_citation.Mass_spec_ID
_item_description.description
;
Pointer to '_Mass_spec.ID'
;
_item.name '_Mass_spec_citation.Mass_spec_ID'
_item.category_id 'Mass_spec_citation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Mass_spectrometer_list
_category.description
;
Items in the mass_spectrometer_list category provide meta information regarding the reported list of mass spectrometers.
;
_category.id 'Mass_spectrometer_list'
loop_
_category_key.name
'_Mass_spectrometer_list.Entry_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'Mass_spectrometer_list'
stop_
save_
save__Mass_spectrometer_list.Sf_category
_item_description.description
;
Category assigned to the information in the saveframe.
;
_item.name '_Mass_spectrometer_list.Sf_category'
_item.category_id 'Mass_spectrometer_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Mass_spectrometer_list.Sf_framecode
_item_description.description
;
A label that uniquely identifies the Mass spectrometer from other spectrometers
listed in the entry.
;
_item.name '_Mass_spectrometer_list.Sf_framecode'
_item.category_id 'Mass_spectrometer_list'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Mass_spectrometer_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Mass_spectrometer_list.Entry_ID'
_item.category_id 'Mass_spectrometer_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Mass_spectrometer_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Mass_spectrometer_list.Sf_ID' 'Mass_spectrometer_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Mass_spectrometer_list.ID
_item_description.description
;
A value that uniquely identifies the Mass spectrometer from other spectrometers
listed in the entry.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Mass_spectrometer_list.ID' 'Mass_spectrometer_list' yes
'_Mass_spectrometer_view.Mass_spectrometer_list_ID' 'Mass_spectrometer_view' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Mass_spectrometer_view.Mass_spectrometer_list_ID' '_Mass_spectrometer_list.ID'
stop_
_item_type.code 'int'
save_
save__Mass_spectrometer_list.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Mass_spectrometer_list.Name'
_item.category_id 'Mass_spectrometer_list'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
Mass spectrometer list
;
stop_
save_
save_Mass_spectrometer_view
_category.description
;
Items in the mass_spectrometer_view category provide the characteristics of mass spectrometers used to collect data reported in an entry.
;
_category.id 'Mass_spectrometer_view'
loop_
_category_key.name
'_Mass_spectrometer_view.ID'
'_Mass_spectrometer_view.Entry_ID'
'_Mass_spectrometer_view.Mass_spectrometer_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'Mass_spectrometer_list'
stop_
save_
save__Mass_spectrometer_view.ID
_item_description.description
;
Unique local identifier assigned to an NMR spectrometer.
;
_item.name '_Mass_spectrometer_view.ID'
_item.category_id 'Mass_spectrometer_view'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Mass_spectrometer_view.Name
_item_description.description
;
Common name used for an NMR spectrometer.
;
_item.name '_Mass_spectrometer_view.Name'
_item.category_id 'Mass_spectrometer_view'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Mass_spectrometer_view.Manufacturer
_item_description.description
;
Name of the company or other entity that built the Mass spectrometer.
;
_item.name '_Mass_spectrometer_view.Manufacturer'
_item.category_id 'Mass_spectrometer_view'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
'Alpha Omega Technologies Inc.' ?
Agilent ?
'Analytica of Branford' ?
'Bear Instruments' ?
'Bergmann Messgeraete Entwicklung' ?
'Bruker Daltonics' ?
'Ciphergen Biosystems' ?
'Charles Evans & Associates' ?
'Comstock Inc.' ?
In-Situ ?
Micromass ?
'Hitachi Instruments' ?
'JEOL USA' ?
'Kore Technology Ltd.' ?
'Kratos Analytical' ?
LECO ?
'MKS Instruments' ?
'PE Biosystems' ?
'Perkin Elmer' ?
'Prolab Resources' ?
'Sensar Larson Davis' ?
'Shimadzu Scientific Instruments Inc.' ?
'Thermo Scientific' ?
stop_
save_
save__Mass_spectrometer_view.Model
_item_description.description
;
The name or acronym used to describe the model of the spectrometer.
;
_item.name '_Mass_spectrometer_view.Model'
_item.category_id 'Mass_spectrometer_view'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Mass_spectrometer_view.Type
_item_description.description
;
Approximate strength of the magnetic field for the spectrometer as defined
by the proton frequency of the instrument expressed in MHz.
;
_item.name '_Mass_spectrometer_view.Type'
_item.category_id 'Mass_spectrometer_view'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
Q-TOF ?
'ion TRAP' ?
FTMS ?
Quadrupole ?
stop_
save_
save__Mass_spectrometer_view.Fragmentation_method
_item_description.description
;
The kind of fragmentation method used by the defined mass spectrometer.
;
_item.name '_Mass_spectrometer_view.Fragmentation_method'
_item.category_id 'Mass_spectrometer_view'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
CID ?
ETD 'electron-transfer dissociation'
IRMPD ?
stop_
save_
save__Mass_spectrometer_view.Ionization_method
_item_description.description
;
The kind of ionization method used by the defined mass spectrometer.
;
_item.name '_Mass_spectrometer_view.Ionization_method'
_item.category_id 'Mass_spectrometer_view'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Mass_spectrometer_view.Spectrum_type
_item_description.description
;
The type of spectrum produced by the mass spectrometer.
;
_item.name '_Mass_spectrometer_view.Spectrum_type'
_item.category_id 'Mass_spectrometer_view'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Mass_spectrometer_view.Serial_number
_item_description.description
;
Unique code assigned to a specific spectrometer by the manufacturer.
;
_item.name '_Mass_spectrometer_view.Serial_number'
_item.category_id 'Mass_spectrometer_view'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Mass_spectrometer_view.Details
_item_description.description
;
A text description of the Mass spectrometer.
;
_item.name '_Mass_spectrometer_view.Details'
_item.category_id 'Mass_spectrometer_view'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Mass_spectrometer_view.Citation_ID
_item_description.description
;
Pointer to '_Citation.ID'
;
_item.name '_Mass_spectrometer_view.Citation_ID'
_item.category_id 'Mass_spectrometer_view'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Mass_spectrometer_view.Citation_label
_item_description.description
;
Pointer to a saveframe of the category citation.
;
_item.name '_Mass_spectrometer_view.Citation_label'
_item.category_id 'Mass_spectrometer_view'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Mass_spectrometer_view.Sf_ID
_item_description.description
;
Pointer to '_Mass_spectrometer_list.Sf_ID'
;
_item.name '_Mass_spectrometer_view.Sf_ID'
_item.category_id 'Mass_spectrometer_view'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Mass_spectrometer_view.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Mass_spectrometer_view.Entry_ID'
_item.category_id 'Mass_spectrometer_view'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Mass_spectrometer_view.Mass_spectrometer_list_ID
_item_description.description
;
Pointer to '_Mass_spectrometer_list.ID'
;
_item.name '_Mass_spectrometer_view.Mass_spectrometer_list_ID'
_item.category_id 'Mass_spectrometer_view'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Mass_spec_ref_compd_set
_category.description
;
Items in the mass_spec_ref_compd_set category provide meta data regarding a set of reference compounds used in carrying out mass spectrometry experiments.
;
_category.id 'Mass_spec_ref_compd_set'
loop_
_category_key.name
'_Mass_spec_ref_compd_set.Entry_ID'
'_Mass_spec_ref_compd_set.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'Mass_spec_ref_compd'
stop_
save_
save__Mass_spec_ref_compd_set.Sf_category
_item_description.description
;
Category assigned to the information in the saveframe.
;
_item.name '_Mass_spec_ref_compd_set.Sf_category'
_item.category_id 'Mass_spec_ref_compd_set'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Mass_spec_ref_compd_set.Sf_framecode
_item_description.description
;
A label that uniquely identifies the mass reference compound.
;
_item.name '_Mass_spec_ref_compd_set.Sf_framecode'
_item.category_id 'Mass_spec_ref_compd_set'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Mass_spec_ref_compd_set.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Mass_spec_ref_compd_set.Entry_ID'
_item.category_id 'Mass_spec_ref_compd_set'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Mass_spec_ref_compd_set.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Mass_spec_ref_compd_set.Sf_ID' 'Mass_spec_ref_compd_set' no
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Mass_spec_ref_compd_set.ID
_item_description.description
;
A value that uniquely identifies the mass reference compound from other
mass reference compounds listed in the entry.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Mass_spec_ref_compd_set.ID' 'Mass_spec_ref_compd_set' yes
'_Mass_spec_ref_compd.Mass_spec_ref_compd_set_ID' 'Mass_spec_ref_compd' yes
'_MZ_ratio_data_list.Mass_spec_ref_compd_set_ID' 'MZ_ratio_data_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Mass_spec_ref_compd.Mass_spec_ref_compd_set_ID' '_Mass_spec_ref_compd_set.ID'
'_MZ_ratio_data_list.Mass_spec_ref_compd_set_ID' '_Mass_spec_ref_compd_set.ID'
stop_
_item_type.code 'int'
save_
save__Mass_spec_ref_compd_set.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Mass_spec_ref_compd_set.Name'
_item.category_id 'Mass_spec_ref_compd_set'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Mass_spec_ref_compd_set.Details
_item_description.description
;
A text description of the mass reference compound.
;
_item.name '_Mass_spec_ref_compd_set.Details'
_item.category_id 'Mass_spec_ref_compd_set'
_item.mandatory_code no
_item_type.code 'text'
save_
save_Mass_spec_ref_compd
_category.description
;
Items in the mass_spec_ref_compd category records information about the compounds used as references in a mass spectrometry experiment.
;
_category.id 'Mass_spec_ref_compd'
loop_
_category_key.name
'_Mass_spec_ref_compd.ID'
'_Mass_spec_ref_compd.Entry_ID'
'_Mass_spec_ref_compd.Mass_spec_ref_compd_set_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'Mass_spec_ref_compd'
stop_
save_
save__Mass_spec_ref_compd.ID
_item_description.description
;
Unique local identifier assigned to the mass reference compound.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Mass_spec_ref_compd.ID' 'Mass_spec_ref_compd' yes
'_MZ_ratio_data_list.Mass_spec_ref_compd_ID' 'MZ_ratio_data_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_MZ_ratio_data_list.Mass_spec_ref_compd_ID' '_Mass_spec_ref_compd.ID'
stop_
_item_type.code 'int'
save_
save__Mass_spec_ref_compd.Name
_item_description.description
;
Name for the mass reference compound.
;
_item.name '_Mass_spec_ref_compd.Name'
_item.category_id 'Mass_spec_ref_compd'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Mass_spec_ref_compd.Mono_isotopic_mass
_item_description.description
;
Mass of the compound calculated using the mass of the most abundant isotope
for each atom in the compound.
;
_item.name '_Mass_spec_ref_compd.Mono_isotopic_mass'
_item.category_id 'Mass_spec_ref_compd'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Mass_spec_ref_compd.Sf_ID
_item_description.description
;
Pointer to '_Mass_spec_ref_compd_set.Sf_ID'
;
_item.name '_Mass_spec_ref_compd.Sf_ID'
_item.category_id 'Mass_spec_ref_compd'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Mass_spec_ref_compd.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Mass_spec_ref_compd.Entry_ID'
_item.category_id 'Mass_spec_ref_compd'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Mass_spec_ref_compd.Mass_spec_ref_compd_set_ID
_item_description.description
;
Pointer to '_Mass_spec_ref_compd_set.ID'
;
_item.name '_Mass_spec_ref_compd.Mass_spec_ref_compd_set_ID'
_item.category_id 'Mass_spec_ref_compd'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Chromatographic_system
_category.description
;
Items in the chromatographic_system category record the information describing a chromatographic system used in separating chemical compounds.
;
_category.id 'Chromatographic_system'
loop_
_category_key.name
'_Chromatographic_system.Entry_ID'
'_Chromatographic_system.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'chromatographic_system'
stop_
save_
save__Chromatographic_system.Sf_category
_item_description.description
;
Category assigned to the information in the saveframe.
;
_item.name '_Chromatographic_system.Sf_category'
_item.category_id 'Chromatographic_system'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Chromatographic_system.Sf_framecode
_item_description.description
;
A label that uniquely identifies the Mass spectrometer from other spectrometers
listed in the entry.
;
_item.name '_Chromatographic_system.Sf_framecode'
_item.category_id 'Chromatographic_system'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Chromatographic_system.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Chromatographic_system.Entry_ID'
_item.category_id 'Chromatographic_system'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Chromatographic_system.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
_item.name '_Chromatographic_system.Sf_ID'
_item.category_id 'Chromatographic_system'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Chromatographic_system.ID
_item_description.description
;
A value that uniquely identifies the Mass spectrometer from other spectrometers
listed in the entry.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Chromatographic_system.ID' 'Chromatographic_system' yes
'_Experiment.Chromatographic_system_ID' 'Experiment' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Experiment.Chromatographic_system_ID' '_Chromatographic_system.ID'
stop_
_item_type.code 'int'
save_
save__Chromatographic_system.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Chromatographic_system.Name'
_item.category_id 'Chromatographic_system'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Chromatographic_system.Type
_item_description.description
;
The type of chromatographic system attached to the mass spectrometer used
to separate a chemical mixture.
;
_item.name '_Chromatographic_system.Type'
_item.category_id 'Chromatographic_system'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Chromatographic_system.Pump_manufacturer
_item_description.description
;
Name of the company or other entity that built the Mass spectrometer.
;
_item.name '_Chromatographic_system.Pump_manufacturer'
_item.category_id 'Chromatographic_system'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Chromatographic_system.Pump_model
_item_description.description
;
The name or acronym used to describe the model of the spectrometer.
;
_item.name '_Chromatographic_system.Pump_model'
_item.category_id 'Chromatographic_system'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Chromatographic_system.Pump_serial_number
_item_description.description
;
Unique code assigned to a specific spectrometer by the manufacturer.
;
_item.name '_Chromatographic_system.Pump_serial_number'
_item.category_id 'Chromatographic_system'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Chromatographic_system.Autosampler_manufacturer
_item_description.description
;
Name of the manufacturer of the autosampler.
;
_item.name '_Chromatographic_system.Autosampler_manufacturer'
_item.category_id 'Chromatographic_system'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Chromatographic_system.Autosampler_model
_item_description.description
;
Model of the listed autosampler.
;
_item.name '_Chromatographic_system.Autosampler_model'
_item.category_id 'Chromatographic_system'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Chromatographic_system.Autosampler_serial_number
_item_description.description
;
Serial number of the listed autosampler.
;
_item.name '_Chromatographic_system.Autosampler_serial_number'
_item.category_id 'Chromatographic_system'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Chromatographic_system.Col_compartment_manufacturer
_item_description.description
;
Name of the manufacturer of the column compartment.
;
_item.name '_Chromatographic_system.Col_compartment_manufacturer'
_item.category_id 'Chromatographic_system'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Chromatographic_system.Col_compartment_model
_item_description.description
;
Model of the listed column compartment.
;
_item.name '_Chromatographic_system.Col_compartment_model'
_item.category_id 'Chromatographic_system'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Chromatographic_system.Col_compartment_serial_number
_item_description.description
;
Serial number of the listed column compartment.
;
_item.name '_Chromatographic_system.Col_compartment_serial_number'
_item.category_id 'Chromatographic_system'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Chromatographic_system.Details
_item_description.description
;
Text describing the chromatographic system.
;
_item.name '_Chromatographic_system.Details'
_item.category_id 'Chromatographic_system'
_item.mandatory_code no
_item_type.code 'line'
save_
save_Chromatographic_column
_category.description
;
Items in the chromatographic_column category record the characteristics of a column used in a chromatographic system for separating chemical compounds.
;
_category.id 'Chromatographic_column'
loop_
_category_key.name
'_Chromatographic_column.Entry_ID'
'_Chromatographic_column.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'chromatographic_column'
stop_
save_
save__Chromatographic_column.Sf_category
_item_description.description
;
Category assigned to the information in the saveframe.
;
_item.name '_Chromatographic_column.Sf_category'
_item.category_id 'Chromatographic_column'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Chromatographic_column.Sf_framecode
_item_description.description
;
A label that uniquely identifies the Mass spectrometer from other spectrometers
listed in the entry.
;
_item.name '_Chromatographic_column.Sf_framecode'
_item.category_id 'Chromatographic_column'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Chromatographic_column.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Chromatographic_column.Entry_ID'
_item.category_id 'Chromatographic_column'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Chromatographic_column.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
_item.name '_Chromatographic_column.Sf_ID'
_item.category_id 'Chromatographic_column'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Chromatographic_column.ID
_item_description.description
;
A value that uniquely identifies the Mass spectrometer from other spectrometers
listed in the entry.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Chromatographic_column.ID' 'Chromatographic_column' yes
'_Experiment.Chromatographic_column_ID' 'Experiment' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Experiment.Chromatographic_column_ID' '_Chromatographic_column.ID'
stop_
_item_type.code 'int'
save_
save__Chromatographic_column.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Chromatographic_column.Name'
_item.category_id 'Chromatographic_column'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Chromatographic_column.Vendor
_item_description.description
;
Vendor from whom the chromatographic column was purchased.
;
_item.name '_Chromatographic_column.Vendor'
_item.category_id 'Chromatographic_column'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Chromatographic_column.Type
_item_description.description
;
The type of chromatographic column listed.
;
_item.name '_Chromatographic_column.Type'
_item.category_id 'Chromatographic_column'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Chromatographic_column.Packing_material
_item_description.description
;
The kind of packing material used in the chromatographic column.
;
_item.name '_Chromatographic_column.Packing_material'
_item.category_id 'Chromatographic_column'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Chromatographic_column.Packing_material_pore_size
_item_description.description
;
The pore size of the packing material used in the chromatographic column.
;
_item.name '_Chromatographic_column.Packing_material_pore_size'
_item.category_id 'Chromatographic_column'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Chromatographic_column.Width
_item_description.description
;
The width of the chromatographic column listed.
;
_item.name '_Chromatographic_column.Width'
_item.category_id 'Chromatographic_column'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Chromatographic_column.Length
_item_description.description
;
The length of the chromatographic column listed.
;
_item.name '_Chromatographic_column.Length'
_item.category_id 'Chromatographic_column'
_item.mandatory_code no
_item_type.code 'float'
save_
save_Fluorescence_instrument
_category.description
;
NOT AVAILABLE
;
_category.id 'Fluorescence_instrument'
loop_
_category_key.name
'_Fluorescence_instrument.Entry_ID'
'_Fluorescence_instrument.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'fluorescence_instrument'
stop_
save_
save__Fluorescence_instrument.Sf_category
_item_description.description
;
Category assigned to the information in the saveframe.
;
_item.name '_Fluorescence_instrument.Sf_category'
_item.category_id 'Fluorescence_instrument'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Fluorescence_instrument.Sf_framecode
_item_description.description
;
A label that uniquely identifies the fluorescence instrument from other
Fluorescence instruments listed in the entry.
;
_item.name '_Fluorescence_instrument.Sf_framecode'
_item.category_id 'Fluorescence_instrument'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Fluorescence_instrument.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Fluorescence_instrument.Entry_ID'
_item.category_id 'Fluorescence_instrument'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Fluorescence_instrument.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
_item.name '_Fluorescence_instrument.Sf_ID'
_item.category_id 'Fluorescence_instrument'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Fluorescence_instrument.ID
_item_description.description
;
A value that uniquely identifies the Fluorescence instrument from other
Fluorescence instruments listed in the entry.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Fluorescence_instrument.ID' 'Fluorescence_instrument' yes
'_Experiment.Fluorescence_instrument_ID' 'Experiment' yes
'_FRET_expt.Fluorescence_instrument_ID' 'FRET_expt' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Experiment.Fluorescence_instrument_ID' '_Fluorescence_instrument.ID'
'_FRET_expt.Fluorescence_instrument_ID' '_Fluorescence_instrument.ID'
stop_
_item_type.code 'int'
save_
save__Fluorescence_instrument.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Fluorescence_instrument.Name'
_item.category_id 'Fluorescence_instrument'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Fluorescence_instrument.Details
_item_description.description
;
A text description of the Fluorescence instrument.
;
_item.name '_Fluorescence_instrument.Details'
_item.category_id 'Fluorescence_instrument'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Fluorescence_instrument.Type
_item_description.description
;
The type of Fluorescence instrument used.
;
_item.name '_Fluorescence_instrument.Type'
_item.category_id 'Fluorescence_instrument'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Fluorescence_instrument.Manufacturer
_item_description.description
;
Name of the company or other entity that built the Fluorescence instrument.
;
_item.name '_Fluorescence_instrument.Manufacturer'
_item.category_id 'Fluorescence_instrument'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Fluorescence_instrument.Model
_item_description.description
;
The name or acronym used to describe the model of the Fluorescence instrument.
;
_item.name '_Fluorescence_instrument.Model'
_item.category_id 'Fluorescence_instrument'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Fluorescence_instrument.Serial_number
_item_description.description
;
Unique code assigned to a specific Fluorescence instrument by the manufacturer.
;
_item.name '_Fluorescence_instrument.Serial_number'
_item.category_id 'Fluorescence_instrument'
_item.mandatory_code no
_item_type.code 'line'
save_
save_EMR_instrument
_category.description
;
NOT AVAILABLE
;
_category.id 'EMR_instrument'
loop_
_category_key.name
'_EMR_instrument.Entry_ID'
'_EMR_instrument.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'EMR_instrument'
stop_
save_
save__EMR_instrument.Sf_category
_item_description.description
;
Category assigned to the information in the saveframe.
;
_item.name '_EMR_instrument.Sf_category'
_item.category_id 'EMR_instrument'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__EMR_instrument.Sf_framecode
_item_description.description
;
A label that uniquely identifies the EMR instrument from other EMR instruments
listed in the entry.
;
_item.name '_EMR_instrument.Sf_framecode'
_item.category_id 'EMR_instrument'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__EMR_instrument.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_EMR_instrument.Entry_ID'
_item.category_id 'EMR_instrument'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__EMR_instrument.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
_item.name '_EMR_instrument.Sf_ID'
_item.category_id 'EMR_instrument'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__EMR_instrument.ID
_item_description.description
;
A value that uniquely identifies the EMR instrument from other EMR instruments
listed in the entry.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_EMR_instrument.ID' 'EMR_instrument' yes
'_Experiment.EMR_instrument_ID' 'Experiment' yes
'_EMR_expt.EMR_instrument_ID' 'EMR_expt' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Experiment.EMR_instrument_ID' '_EMR_instrument.ID'
'_EMR_expt.EMR_instrument_ID' '_EMR_instrument.ID'
stop_
_item_type.code 'int'
save_
save__EMR_instrument.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_EMR_instrument.Name'
_item.category_id 'EMR_instrument'
_item.mandatory_code no
_item_type.code 'line'
save_
save__EMR_instrument.Details
_item_description.description
;
A text description of the EMR instrument.
;
_item.name '_EMR_instrument.Details'
_item.category_id 'EMR_instrument'
_item.mandatory_code no
_item_type.code 'text'
save_
save__EMR_instrument.Type
_item_description.description
;
The type of EMR instrument used.
;
_item.name '_EMR_instrument.Type'
_item.category_id 'EMR_instrument'
_item.mandatory_code no
_item_type.code 'line'
save_
save__EMR_instrument.Manufacturer
_item_description.description
;
Name of the company or other entity that built the EMR instrument.
;
_item.name '_EMR_instrument.Manufacturer'
_item.category_id 'EMR_instrument'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__EMR_instrument.Model
_item_description.description
;
The name or acronym used to describe the model of the EMR instrument.
;
_item.name '_EMR_instrument.Model'
_item.category_id 'EMR_instrument'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__EMR_instrument.Serial_number
_item_description.description
;
Unique code assigned to a specific EMR instrument by the manufacturer.
;
_item.name '_EMR_instrument.Serial_number'
_item.category_id 'EMR_instrument'
_item.mandatory_code no
_item_type.code 'line'
save_
save_Xray_instrument
_category.description
;
NOT AVAILABLE
;
_category.id 'Xray_instrument'
loop_
_category_key.name
'_Xray_instrument.Entry_ID'
'_Xray_instrument.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'Xray_instrument'
stop_
save_
save__Xray_instrument.Sf_category
_item_description.description
;
Category assigned to the information in the saveframe.
;
_item.name '_Xray_instrument.Sf_category'
_item.category_id 'Xray_instrument'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Xray_instrument.Sf_framecode
_item_description.description
;
A label that uniquely identifies the X-ray instrument from other X-ray
instruments listed in the entry.
;
_item.name '_Xray_instrument.Sf_framecode'
_item.category_id 'Xray_instrument'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Xray_instrument.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Xray_instrument.Entry_ID'
_item.category_id 'Xray_instrument'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Xray_instrument.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
_item.name '_Xray_instrument.Sf_ID'
_item.category_id 'Xray_instrument'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Xray_instrument.ID
_item_description.description
;
A value that uniquely identifies the X-ray instrument from other X-ray
instruments listed in the entry.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Xray_instrument.ID' 'Xray_instrument' yes
'_Experiment.Xray_instrument_ID' 'Experiment' yes
'_SAXS_expt.Xray_instrument_ID' 'SAXS_expt' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Experiment.Xray_instrument_ID' '_Xray_instrument.ID'
'_SAXS_expt.Xray_instrument_ID' '_Xray_instrument.ID'
stop_
_item_type.code 'int'
save_
save__Xray_instrument.Details
_item_description.description
;
A text description of the X-ray instrument.
;
_item.name '_Xray_instrument.Details'
_item.category_id 'Xray_instrument'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Xray_instrument.Location
_item_description.description
;
The location of the X-ray instrument (national facility or other location).
;
_item.name '_Xray_instrument.Location'
_item.category_id 'Xray_instrument'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Xray_instrument.Type
_item_description.description
;
The type of X-ray instrument uses.
;
_item.name '_Xray_instrument.Type'
_item.category_id 'Xray_instrument'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Xray_instrument.Manufacturer
_item_description.description
;
Name of the company or other entity that built the X-ray instrument.
;
_item.name '_Xray_instrument.Manufacturer'
_item.category_id 'Xray_instrument'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Xray_instrument.Model
_item_description.description
;
The name or acronym used to describe the model of the X-ray instrument.
;
_item.name '_Xray_instrument.Model'
_item.category_id 'Xray_instrument'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Xray_instrument.Serial_number
_item_description.description
;
Unique code assigned to a specific X-ray instrument by the manufacturer.
;
_item.name '_Xray_instrument.Serial_number'
_item.category_id 'Xray_instrument'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Xray_instrument.Detector_type
_item_description.description
;
The type of detector used.
;
_item.name '_Xray_instrument.Detector_type'
_item.category_id 'Xray_instrument'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Xray_instrument.Source
_item_description.description
;
The source used to generate the X-rays.
;
_item.name '_Xray_instrument.Source'
_item.category_id 'Xray_instrument'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Xray_instrument.Wavelength
_item_description.description
;
The wavelength used.
;
_item.name '_Xray_instrument.Wavelength'
_item.category_id 'Xray_instrument'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Xray_instrument.SAXS_detector_sample_distance
_item_description.description
;
The distance from the detector to the sample used for SAXS experiments.
;
_item.name '_Xray_instrument.SAXS_detector_sample_distance'
_item.category_id 'Xray_instrument'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Xray_instrument.WAXS_detector_sample_distance
_item_description.description
;
The distance from the detector to the sample used for WAXS experiments.
;
_item.name '_Xray_instrument.WAXS_detector_sample_distance'
_item.category_id 'Xray_instrument'
_item.mandatory_code no
_item_type.code 'float'
save_
save_NMR_spectrometer
_category.description
;
Items in the NMR_spectrometer category describe an NMR spectrometer used to collect experimental data.
;
_category.id 'NMR_spectrometer'
loop_
_category_key.name
'_NMR_spectrometer.Entry_ID'
'_NMR_spectrometer.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'NMR_spectrometer'
stop_
save_
save__NMR_spectrometer.Sf_category
_item_description.description
;
Category assigned to the information in the saveframe.
;
_item.name '_NMR_spectrometer.Sf_category'
_item.category_id 'NMR_spectrometer'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__NMR_spectrometer.Sf_framecode
_item_description.description
;
A label that uniquely identifies the NMR spectrometer from other spectrometers
listed in the entry.
;
_item.name '_NMR_spectrometer.Sf_framecode'
_item.category_id 'NMR_spectrometer'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__NMR_spectrometer.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_NMR_spectrometer.Entry_ID'
_item.category_id 'NMR_spectrometer'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__NMR_spectrometer.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_NMR_spectrometer.Sf_ID' 'NMR_spectrometer' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__NMR_spectrometer.ID
_item_description.description
;
A value that uniquely identifies the NMR spectrometer from other spectrometers
listed in the entry.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_NMR_spectrometer.ID' 'NMR_spectrometer' yes
'_NMR_spectrometer_citation.NMR_spectrometer_ID' 'NMR_spectrometer_citation' yes
'_Experiment.NMR_spectrometer_ID' 'Experiment' yes
'_NMR_spec_expt.NMR_spectrometer_ID' 'NMR_spec_expt' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_NMR_spectrometer_citation.NMR_spectrometer_ID' '_NMR_spectrometer.ID'
'_Experiment.NMR_spectrometer_ID' '_NMR_spectrometer.ID'
'_NMR_spec_expt.NMR_spectrometer_ID' '_NMR_spectrometer.ID'
stop_
_item_type.code 'int'
save_
save__NMR_spectrometer.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_NMR_spectrometer.Name'
_item.category_id 'NMR_spectrometer'
_item.mandatory_code no
_item_type.code 'line'
save_
save__NMR_spectrometer.Details
_item_description.description
;
A text description of the NMR spectrometer.
;
_item.name '_NMR_spectrometer.Details'
_item.category_id 'NMR_spectrometer'
_item.mandatory_code no
_item_type.code 'text'
save_
save__NMR_spectrometer.Manufacturer
_item_description.description
;
Name of the company or other entity that built the NMR spectrometer.
;
_item.name '_NMR_spectrometer.Manufacturer'
_item.category_id 'NMR_spectrometer'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
Bruker ?
GE ?
JEOL ?
Varian ?
Agilent ?
Cambridge ?
Oxford ?
FBML ?
Nicolet ?
Home-built ?
na ?
stop_
loop_
_item_examples.case
;
Bruker
;
stop_
save_
save__NMR_spectrometer.Model
_item_description.description
;
The name or acronym used to describe the model of the spectrometer.
;
_item.name '_NMR_spectrometer.Model'
_item.category_id 'NMR_spectrometer'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
AM "from Bruker"
AMX "from Bruker"
ARX "from Bruker"
Avance "from Bruker"
CMX 'from Bruker'
DMX "from Bruker"
DPX "from Bruker"
DRX "from Bruker"
MSL "from Bruker"
ECA "from JEOL"
ECP "from JEOL"
'Uniform NMR System' "from Varian"
INOVA "from Varian"
Unity "from Varian"
UnityPlus "from Varian"
VXRS "from Varian"
Gemini "from General Electric"
GSX "from General Electric"
GX "from General Electric"
OMEGA "from General Electric"
'OMEGA PSG' "from General Electric"
stop_
loop_
_item_examples.case
;
DMX
;
stop_
save_
save__NMR_spectrometer.Serial_number
_item_description.description
;
Unique code assigned to a specific spectrometer by the manufacturer.
;
_item.name '_NMR_spectrometer.Serial_number'
_item.category_id 'NMR_spectrometer'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
1234AB5678
;
stop_
save_
save__NMR_spectrometer.Field_strength
_item_description.description
;
Approximate strength of the magnetic field for the spectrometer as defined
by the proton frequency of the instrument expressed in MHz.
;
_item.name '_NMR_spectrometer.Field_strength'
_item.category_id 'NMR_spectrometer'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
400 ?
500 ?
600 ?
700 ?
750 ?
800 ?
850 ?
900 ?
920 ?
950 ?
1000 ?
1100 ?
1200 ?
stop_
loop_
_item_examples.case
;
800
;
stop_
save_
save_NMR_spectrometer_citation
_category.description
;
Items in the NMR_spectrometer_citation category provide links to the citations category where literature references describing an NMR spectrometer can be found.
;
_category.id 'NMR_spectrometer_citation'
loop_
_category_key.name
'_NMR_spectrometer_citation.Citation_ID'
'_NMR_spectrometer_citation.Entry_ID'
'_NMR_spectrometer_citation.NMR_spectrometer_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'NMR_spectrometer'
stop_
save_
save__NMR_spectrometer_citation.Citation_ID
_item_description.description
;
Pointer to '_Citation.ID'
;
_item.name '_NMR_spectrometer_citation.Citation_ID'
_item.category_id 'NMR_spectrometer_citation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__NMR_spectrometer_citation.Citation_label
_item_description.description
;
Pointer to a saveframe of the category citation.
;
_item.name '_NMR_spectrometer_citation.Citation_label'
_item.category_id 'NMR_spectrometer_citation'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__NMR_spectrometer_citation.Sf_ID
_item_description.description
;
Pointer to '_NMR_spectrometer.Sf_ID'
;
_item.name '_NMR_spectrometer_citation.Sf_ID'
_item.category_id 'NMR_spectrometer_citation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__NMR_spectrometer_citation.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_NMR_spectrometer_citation.Entry_ID'
_item.category_id 'NMR_spectrometer_citation'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__NMR_spectrometer_citation.NMR_spectrometer_ID
_item_description.description
;
Pointer to '_NMR_spectrometer.ID'
;
_item.name '_NMR_spectrometer_citation.NMR_spectrometer_ID'
_item.category_id 'NMR_spectrometer_citation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_NMR_spectrometer_list
_category.description
;
Items in the NMR_spectrometer_list category define a set of NMR spectrometers and their descriptions.
;
_category.id 'NMR_spectrometer_list'
loop_
_category_key.name
'_NMR_spectrometer_list.Entry_ID'
'_NMR_spectrometer_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'NMR_spectrometer_list'
stop_
save_
save__NMR_spectrometer_list.Sf_category
_item_description.description
;
Category assigned to the information in the saveframe.
;
_item.name '_NMR_spectrometer_list.Sf_category'
_item.category_id 'NMR_spectrometer_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__NMR_spectrometer_list.Sf_framecode
_item_description.description
;
A label that uniquely identifies the NMR spectrometer from other spectrometers
listed in the entry.
;
_item.name '_NMR_spectrometer_list.Sf_framecode'
_item.category_id 'NMR_spectrometer_list'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__NMR_spectrometer_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_NMR_spectrometer_list.Entry_ID'
_item.category_id 'NMR_spectrometer_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__NMR_spectrometer_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_NMR_spectrometer_list.Sf_ID' 'NMR_spectrometer_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__NMR_spectrometer_list.ID
_item_description.description
;
A value that uniquely identifies the NMR spectrometer from other spectrometers
listed in the entry.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_NMR_spectrometer_list.ID' 'NMR_spectrometer_list' yes
'_NMR_spectrometer_view.NMR_spectrometer_list_ID' 'NMR_spectrometer_view' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_NMR_spectrometer_view.NMR_spectrometer_list_ID' '_NMR_spectrometer_list.ID'
stop_
_item_type.code 'int'
save_
save__NMR_spectrometer_list.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_NMR_spectrometer_list.Name'
_item.category_id 'NMR_spectrometer_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save_NMR_spectrometer_view
_category.description
;
Items in the NMR_spectrometer_view category provide a list of NMR spectrometers and descriptions for each spectrometer in the list.
;
_category.id 'NMR_spectrometer_view'
loop_
_category_key.name
'_NMR_spectrometer_view.ID'
'_NMR_spectrometer_view.Name'
'_NMR_spectrometer_view.Entry_ID'
'_NMR_spectrometer_view.NMR_spectrometer_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'NMR_spectrometer_list'
stop_
save_
save__NMR_spectrometer_view.ID
_item_description.description
;
An integer value that uniquely identifies one NMR spectrometer from the
others in the table within an entry.
;
_item.name '_NMR_spectrometer_view.ID'
_item.category_id 'NMR_spectrometer_view'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__NMR_spectrometer_view.Name
_item_description.description
;
A unique name for the NMR spectrometer needs to be entered to make it possible
to reference the spectromer in later sections of the deposition.
;
_item.name '_NMR_spectrometer_view.Name'
_item.category_id 'NMR_spectrometer_view'
_item.mandatory_code yes
_item_type.code 'line'
_item_default.value 'spectrometer_1'
loop_
_item_examples.case
;
spectrometer 1
;
stop_
save_
save__NMR_spectrometer_view.Manufacturer
_item_description.description
;
Name of the company or other entity that built the NMR spectrometer.
;
_item.name '_NMR_spectrometer_view.Manufacturer'
_item.category_id 'NMR_spectrometer_view'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
Bruker ?
GE ?
JEOL ?
Varian ?
Agilent ?
Cambridge ?
Oxford ?
FBML ?
Nicolet ?
Home-built ?
na ?
stop_
loop_
_item_examples.case
;
Bruker
;
stop_
save_
save__NMR_spectrometer_view.Model
_item_description.description
;
The name or acronym used to describe the model of the spectrometer.
;
_item.name '_NMR_spectrometer_view.Model'
_item.category_id 'NMR_spectrometer_view'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
AM "from Bruker"
AMX "from Bruker"
ARX 'from Bruker'
Avance "from Bruker"
DMX "from Bruker"
DPX "from Bruker"
DRX "from Bruker"
MSL "from Bruker"
ECA "from JEOL"
ECP "from JEOL"
'Uniform NMR System' "From Varian"
INOVA "from Varian"
Unity "from Varian"
UnityPlus "from Varian"
VXRS "from Varian"
Gemini "from General Electric"
GSX "from General Electric"
GX "from General Electric"
OMEGA "from General Electric"
'OMEGA PSG' "from General Electric"
stop_
loop_
_item_examples.case
;
DMX
;
stop_
save_
save__NMR_spectrometer_view.Serial_number
_item_description.description
;
Unique code assigned to a specific spectrometer by the manufacturer.
;
_item.name '_NMR_spectrometer_view.Serial_number'
_item.category_id 'NMR_spectrometer_view'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
1234AB5678
;
stop_
save_
save__NMR_spectrometer_view.Field_strength
_item_description.description
;
Approximate strength of the magnetic field for the spectrometer as defined
by the proton frequency of the instrument expressed in MHz.
;
_item.name '_NMR_spectrometer_view.Field_strength'
_item.category_id 'NMR_spectrometer_view'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
400 ?
500 ?
600 ?
700 ?
800 ?
900 ?
90 ?
120 ?
140 ?
200 ?
250 ?
270 ?
300 ?
350 ?
360 ?
450 ?
470 ?
550 ?
590 ?
720 ?
750 ?
850 ?
920 ?
950 ?
1000 ?
1100 ?
na 'not available'
stop_
loop_
_item_examples.case
;
800
;
stop_
save_
save__NMR_spectrometer_view.Details
_item_description.description
;
A text description of the NMR spectrometer.
;
_item.name '_NMR_spectrometer_view.Details'
_item.category_id 'NMR_spectrometer_view'
_item.mandatory_code no
_item_type.code 'text'
save_
save__NMR_spectrometer_view.Citation_ID
_item_description.description
;
Pointer to '_Citation.ID'
;
_item.name '_NMR_spectrometer_view.Citation_ID'
_item.category_id 'NMR_spectrometer_view'
_item.mandatory_code no
_item_type.code 'int'
save_
save__NMR_spectrometer_view.Citation_label
_item_description.description
;
Pointer to a saveframe of the category citation.
;
_item.name '_NMR_spectrometer_view.Citation_label'
_item.category_id 'NMR_spectrometer_view'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__NMR_spectrometer_view.Sf_ID
_item_description.description
;
Pointer to '_NMR_spectrometer_list.Sf_ID'
;
_item.name '_NMR_spectrometer_view.Sf_ID'
_item.category_id 'NMR_spectrometer_view'
_item.mandatory_code no
_item_type.code 'int'
save_
save__NMR_spectrometer_view.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_NMR_spectrometer_view.Entry_ID'
_item.category_id 'NMR_spectrometer_view'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__NMR_spectrometer_view.NMR_spectrometer_list_ID
_item_description.description
;
Pointer to '_NMR_spectrometer_list.ID'
;
_item.name '_NMR_spectrometer_view.NMR_spectrometer_list_ID'
_item.category_id 'NMR_spectrometer_view'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_NMR_spectrometer_probe
_category.description
;
Items in the NMR_spectrometer_probe category describe an NMR spectrometer probe.
;
_category.id 'NMR_spectrometer_probe'
loop_
_category_key.name
'_NMR_spectrometer_probe.Entry_ID'
'_NMR_spectrometer_probe.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'NMR_spectrometer_probe'
stop_
save_
save__NMR_spectrometer_probe.Sf_category
_item_description.description
;
Category assigned to the information in the saveframe.
;
_item.name '_NMR_spectrometer_probe.Sf_category'
_item.category_id 'NMR_spectrometer_probe'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__NMR_spectrometer_probe.Sf_framecode
_item_description.description
;
A label that uniquely identifies the probe from other probes listed in
the entry.
;
_item.name '_NMR_spectrometer_probe.Sf_framecode'
_item.category_id 'NMR_spectrometer_probe'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__NMR_spectrometer_probe.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_NMR_spectrometer_probe.Entry_ID'
_item.category_id 'NMR_spectrometer_probe'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__NMR_spectrometer_probe.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_NMR_spectrometer_probe.Sf_ID' 'NMR_spectrometer_probe' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__NMR_spectrometer_probe.ID
_item_description.description
;
A value that uniquely identifies the NMR probe from other probes listed
in the entry.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_NMR_spectrometer_probe.ID' 'NMR_spectrometer_probe' yes
'_NMR_probe.NMR_spectrometer_probe_ID' 'NMR_probe' yes
'_NMR_spectrometer_probe_citation.NMR_spectrometer_probe_ID' 'NMR_spectrometer_probe_citation' yes
'_Experiment.NMR_spectrometer_probe_ID' 'Experiment' yes
'_NMR_spec_expt.NMR_spectrometer_probe_ID' 'NMR_spec_expt' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_NMR_probe.NMR_spectrometer_probe_ID' '_NMR_spectrometer_probe.ID'
'_NMR_spectrometer_probe_citation.NMR_spectrometer_probe_ID' '_NMR_spectrometer_probe.ID'
'_Experiment.NMR_spectrometer_probe_ID' '_NMR_spectrometer_probe.ID'
'_NMR_spec_expt.NMR_spectrometer_probe_ID' '_NMR_spectrometer_probe.ID'
stop_
_item_type.code 'int'
save_
save__NMR_spectrometer_probe.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_NMR_spectrometer_probe.Name'
_item.category_id 'NMR_spectrometer_probe'
_item.mandatory_code no
_item_type.code 'line'
save_
save__NMR_spectrometer_probe.Details
_item_description.description
;
Text information describing the NMR spectrometer probe.
;
_item.name '_NMR_spectrometer_probe.Details'
_item.category_id 'NMR_spectrometer_probe'
_item.mandatory_code no
_item_type.code 'text'
save_
save__NMR_spectrometer_probe.Manufacturer
_item_description.description
;
Name of the company or other entity that built the NMR probe.
;
_item.name '_NMR_spectrometer_probe.Manufacturer'
_item.category_id 'NMR_spectrometer_probe'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
Agilent ?
Bruker ?
DOTY ?
GE ?
JEOL ?
Varian ?
na ?
stop_
save_
save__NMR_spectrometer_probe.Model
_item_description.description
;
The name or acronym used to describe the model of the probe.
;
_item.name '_NMR_spectrometer_probe.Model'
_item.category_id 'NMR_spectrometer_probe'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__NMR_spectrometer_probe.Serial_number
_item_description.description
;
Unique code assigned to a specific probe by the manufacturer.
;
_item.name '_NMR_spectrometer_probe.Serial_number'
_item.category_id 'NMR_spectrometer_probe'
_item.mandatory_code no
_item_type.code 'line'
save_
save__NMR_spectrometer_probe.Diameter
_item_description.description
;
The diameter of the probe bore.
;
_item.name '_NMR_spectrometer_probe.Diameter'
_item.category_id 'NMR_spectrometer_probe'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'float'
loop_
_item_enumeration.value
_item_enumeration.detail
'1.7 mm' ?
'3 mm' ?
'5 mm' ?
'8 mm' ?
'10 mm' ?
'20 mm' ?
stop_
save_
save__NMR_spectrometer_probe.Rotor_length
_item_description.description
;
Length of the rotor used in the probe.
;
_item.name '_NMR_spectrometer_probe.Rotor_length'
_item.category_id 'NMR_spectrometer_probe'
_item.mandatory_code no
_item_type.code 'float'
save_
save__NMR_spectrometer_probe.Rotor_composition
_item_description.description
;
Chemical composition of the rotor used in the probe.
;
_item.name '_NMR_spectrometer_probe.Rotor_composition'
_item.category_id 'NMR_spectrometer_probe'
_item.mandatory_code no
_item_type.code 'line'
save_
save__NMR_spectrometer_probe.Internal_volume
_item_description.description
;
The internal volume of the probe.
;
_item.name '_NMR_spectrometer_probe.Internal_volume'
_item.category_id 'NMR_spectrometer_probe'
_item.mandatory_code no
_item_type.code 'float'
save_
save__NMR_spectrometer_probe.Spacer_present
_item_description.description
;
A code indicating the presence of a spacer in the probe.
;
_item.name '_NMR_spectrometer_probe.Spacer_present'
_item.category_id 'NMR_spectrometer_probe'
_item.mandatory_code no
_item_type.code 'yes_no'
save_
save_NMR_probe
_category.description
;
Items in the NMR_probe category describe the type of probe.
;
_category.id 'NMR_probe'
loop_
_category_key.name
'_NMR_probe.Type'
'_NMR_probe.Entry_ID'
'_NMR_probe.NMR_spectrometer_probe_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'NMR_spectrometer_probe'
stop_
save_
save__NMR_probe.Type
_item_description.description
;
The type of NMR probe installed in the NMR spectrometer used to collect data.
;
_item.name '_NMR_probe.Type'
_item.category_id 'NMR_probe'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
'transmission line' ?
'home built' ?
'triple resonance' ?
'double resonance' ?
'inverse coil' ?
'solenoid coil' ?
'saddle coil' ?
'room temperature' ?
'cryogenically cooled' ?
na ?
stop_
save_
save__NMR_probe.Sf_ID
_item_description.description
;
Pointer to '_NMR_spectrometer_probe.Sf_ID'
;
_item.name '_NMR_probe.Sf_ID'
_item.category_id 'NMR_probe'
_item.mandatory_code no
_item_type.code 'int'
save_
save__NMR_probe.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_NMR_probe.Entry_ID'
_item.category_id 'NMR_probe'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__NMR_probe.NMR_spectrometer_probe_ID
_item_description.description
;
Pointer to '_NMR_spectrometer_probe.ID'
;
_item.name '_NMR_probe.NMR_spectrometer_probe_ID'
_item.category_id 'NMR_probe'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_NMR_spectrometer_probe_citation
_category.description
;
Items in the NMR_spectrometer_probe_citation category provide pointers to the citations category.
;
_category.id 'NMR_spectrometer_probe_citation'
loop_
_category_key.name
'_NMR_spectrometer_probe_citation.Citation_ID'
'_NMR_spectrometer_probe_citation.Entry_ID'
'_NMR_spectrometer_probe_citation.NMR_spectrometer_probe_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'NMR_spectrometer_probe'
stop_
save_
save__NMR_spectrometer_probe_citation.Citation_ID
_item_description.description
;
Pointer to '_Citation.ID'
;
_item.name '_NMR_spectrometer_probe_citation.Citation_ID'
_item.category_id 'NMR_spectrometer_probe_citation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__NMR_spectrometer_probe_citation.Citation_label
_item_description.description
;
Pointer to a saveframe of the category citation.
;
_item.name '_NMR_spectrometer_probe_citation.Citation_label'
_item.category_id 'NMR_spectrometer_probe_citation'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__NMR_spectrometer_probe_citation.Sf_ID
_item_description.description
;
Pointer to '_NMR_spectrometer_probe.Sf_ID'
;
_item.name '_NMR_spectrometer_probe_citation.Sf_ID'
_item.category_id 'NMR_spectrometer_probe_citation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__NMR_spectrometer_probe_citation.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_NMR_spectrometer_probe_citation.Entry_ID'
_item.category_id 'NMR_spectrometer_probe_citation'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__NMR_spectrometer_probe_citation.NMR_spectrometer_probe_ID
_item_description.description
;
Pointer to '_NMR_spectrometer_probe.ID'
;
_item.name '_NMR_spectrometer_probe_citation.NMR_spectrometer_probe_ID'
_item.category_id 'NMR_spectrometer_probe_citation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Experiment_list
_category.description
;
Items in the experiment_list category provide meta data about a set of experiments used to collect the data provided in an entry.
;
_category.id 'Experiment_list'
loop_
_category_key.name
'_Experiment_list.Entry_ID'
'_Experiment_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'experiment_list'
stop_
save_
save__Experiment_list.Sf_category
_item_description.description
;
Category assigned to the information in the saveframe.
;
_item.name '_Experiment_list.Sf_category'
_item.category_id 'Experiment_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Experiment_list.Sf_framecode
_item_description.description
;
Descriptive label used to uniquely identify the NMR experiment list within
the entry.
;
_item.name '_Experiment_list.Sf_framecode'
_item.category_id 'Experiment_list'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Experiment_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Experiment_list.Entry_ID'
_item.category_id 'Experiment_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Experiment_list.Sf_ID
_item_description.description
;
A value that uniquely identifies the NMR experiment list and is unique
across the full database of entries.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Experiment_list.Sf_ID' 'Experiment_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Experiment_list.ID
_item_description.description
;
Unique identifier for the list of NMR experiments.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Experiment_list.ID' 'Experiment_list' yes
'_Experiment.Experiment_list_ID' 'Experiment' yes
'_Experiment_file.Experiment_list_ID' 'Experiment_file' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Experiment.Experiment_list_ID' '_Experiment_list.ID'
'_Experiment_file.Experiment_list_ID' '_Experiment_list.ID'
stop_
_item_type.code 'int'
save_
save__Experiment_list.Details
_item_description.description
;
Text providing further information describing the NMR experiment(s) listed.
;
_item.name '_Experiment_list.Details'
_item.category_id 'Experiment_list'
_item.mandatory_code no
_item_type.code 'text'
loop_
_item_examples.case
;
The structure was determined using a combination of NOE and residual dipolar coupling data.
;
stop_
save_
save_Experiment
_category.description
;
Items in the experiment category define the experiments carried out and the samples, sample conditions, and if relevant NMR spectrometer used in the experiment.
;
_category.id 'Experiment'
loop_
_category_key.name
'_Experiment.ID'
'_Experiment.Entry_ID'
'_Experiment.Experiment_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'experiment_list'
stop_
save_
save__Experiment.ID
_item_description.description
;
Unique identifier for each experiment listed.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Experiment.ID' 'Experiment' yes
'_Experiment_file.Experiment_ID' 'Experiment_file' yes
'_Chem_shift_experiment.Experiment_ID' 'Chem_shift_experiment' yes
'_Coupling_constant_experiment.Experiment_ID' 'Coupling_constant_experiment' yes
'_Theoretical_coupling_constant_experiment.Experiment_ID' 'Theoretical_coupling_constant_experiment' yes
'_Spectral_peak_list.Experiment_ID' 'Spectral_peak_list' yes
'_Isotope_effect_experiment.Experiment_ID' 'Isotope_effect_experiment' yes
'_Chem_shift_perturbation_experiment.Experiment_ID' 'Chem_shift_perturbation_experiment' yes
'_CS_anisotropy_experiment.Experiment_ID' 'CS_anisotropy_experiment' yes
'_RDC_experiment.Experiment_ID' 'RDC_experiment' yes
'_Dipolar_coupling_experiment.Experiment_ID' 'Dipolar_coupling_experiment' yes
'_Spectral_density_experiment.Experiment_ID' 'Spectral_density_experiment' yes
'_Other_data_experiment.Experiment_ID' 'Other_data_experiment' yes
'_Chemical_rate_experiment.Experiment_ID' 'Chemical_rate_experiment' yes
'_H_exch_rate_experiment.Experiment_ID' 'H_exch_rate_experiment' yes
'_H_exch_protection_fact_experiment.Experiment_ID' 'H_exch_protection_fact_experiment' yes
'_Homonucl_NOE_experiment.Experiment_ID' 'Homonucl_NOE_experiment' yes
'_Heteronucl_NOE_experiment.Experiment_ID' 'Heteronucl_NOE_experiment' yes
'_Theoretical_heteronucl_NOE_experiment.Experiment_ID' 'Theoretical_heteronucl_NOE_experiment' yes
'_Heteronucl_T1_experiment.Experiment_ID' 'Heteronucl_T1_experiment' yes
'_Theoretical_heteronucl_T1_experiment.Experiment_ID' 'Theoretical_heteronucl_T1_experiment' yes
'_Heteronucl_T1rho_experiment.Experiment_ID' 'Heteronucl_T1rho_experiment' yes
'_Heteronucl_T2_experiment.Experiment_ID' 'Heteronucl_T2_experiment' yes
'_Theoretical_heteronucl_T2_experiment.Experiment_ID' 'Theoretical_heteronucl_T2_experiment' yes
'_Auto_relaxation_experiment.Experiment_ID' 'Auto_relaxation_experiment' yes
'_Theoretical_auto_relaxation_experiment.Experiment_ID' 'Theoretical_auto_relaxation_experiment' yes
'_Dipole_dipole_relax_experiment.Experiment_ID' 'Dipole_dipole_relax_experiment' yes
'_Cross_correlation_DD_experiment.Experiment_ID' 'Cross_correlation_DD_experiment' yes
'_Theoretical_cross_correlation_DD_experiment.Experiment_ID' 'Theoretical_cross_correlation_DD_experiment' yes
'_Cross_correlation_D_CSA_experiment.Experiment_ID' 'Cross_correlation_D_CSA_experiment' yes
'_Order_parameter_experiment.Experiment_ID' 'Order_parameter_experiment' yes
'_PH_titration_experiment.Experiment_ID' 'PH_titration_experiment' yes
'_D_H_fract_factor_experiment.Experiment_ID' 'D_H_fract_factor_experiment' yes
'_Binding_experiment.Experiment_ID' 'Binding_experiment' yes
'_Binding_result.Experiment_ID' 'Binding_result' yes
'_Deduced_secd_struct_experiment.Experiment_ID' 'Deduced_secd_struct_experiment' yes
'_Deduced_H_bond_experiment.Experiment_ID' 'Deduced_H_bond_experiment' yes
'_Conformer_family_coord_set_expt.Experiment_ID' 'Conformer_family_coord_set_expt' yes
'_Gen_dist_constraint_expt.Experiment_ID' 'Gen_dist_constraint_expt' yes
'_Distance_constraint_expt.Experiment_ID' 'Distance_constraint_expt' yes
'_Dist_constraint_value.Source_experiment_ID' 'Dist_constraint_value' yes
'_Torsion_angle_constraints_expt.Experiment_ID' 'Torsion_angle_constraints_expt' yes
'_Torsion_angle_constraint.Source_experiment_ID' 'Torsion_angle_constraint' yes
'_RDC_constraint_expt.Experiment_ID' 'RDC_constraint_expt' yes
'_RDC_constraint.Source_experiment_ID' 'RDC_constraint' yes
'_J_three_bond_constraint_expt.Experiment_ID' 'J_three_bond_constraint_expt' yes
'_J_three_bond_constraint.Source_experiment_ID' 'J_three_bond_constraint' yes
'_CA_CB_constraint_expt.Experiment_ID' 'CA_CB_constraint_expt' yes
'_CA_CB_constraint.Source_experiment_ID' 'CA_CB_constraint' yes
'_H_chem_shift_constraint_expt.Experiment_ID' 'H_chem_shift_constraint_expt' yes
'_H_chem_shift_constraint.Source_experiment_ID' 'H_chem_shift_constraint' yes
'_SAXS_constraint_expt.Experiment_ID' 'SAXS_constraint_expt' yes
'_Other_constraint_expt.Experiment_ID' 'Other_constraint_expt' yes
'_MZ_ratio_experiment.Experiment_ID' 'MZ_ratio_experiment' yes
'_MS_chromatogram_experiment.Experiment_ID' 'MS_chromatogram_experiment' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Experiment_file.Experiment_ID' '_Experiment.ID'
'_Chem_shift_experiment.Experiment_ID' '_Experiment.ID'
'_Coupling_constant_experiment.Experiment_ID' '_Experiment.ID'
'_Theoretical_coupling_constant_experiment.Experiment_ID' '_Experiment.ID'
'_Spectral_peak_list.Experiment_ID' '_Experiment.ID'
'_Isotope_effect_experiment.Experiment_ID' '_Experiment.ID'
'_Chem_shift_perturbation_experiment.Experiment_ID' '_Experiment.ID'
'_CS_anisotropy_experiment.Experiment_ID' '_Experiment.ID'
'_RDC_experiment.Experiment_ID' '_Experiment.ID'
'_Dipolar_coupling_experiment.Experiment_ID' '_Experiment.ID'
'_Spectral_density_experiment.Experiment_ID' '_Experiment.ID'
'_Other_data_experiment.Experiment_ID' '_Experiment.ID'
'_Chemical_rate_experiment.Experiment_ID' '_Experiment.ID'
'_H_exch_rate_experiment.Experiment_ID' '_Experiment.ID'
'_H_exch_protection_fact_experiment.Experiment_ID' '_Experiment.ID'
'_Homonucl_NOE_experiment.Experiment_ID' '_Experiment.ID'
'_Heteronucl_NOE_experiment.Experiment_ID' '_Experiment.ID'
'_Theoretical_heteronucl_NOE_experiment.Experiment_ID' '_Experiment.ID'
'_Heteronucl_T1_experiment.Experiment_ID' '_Experiment.ID'
'_Theoretical_heteronucl_T1_experiment.Experiment_ID' '_Experiment.ID'
'_Heteronucl_T1rho_experiment.Experiment_ID' '_Experiment.ID'
'_Heteronucl_T2_experiment.Experiment_ID' '_Experiment.ID'
'_Theoretical_heteronucl_T2_experiment.Experiment_ID' '_Experiment.ID'
'_Auto_relaxation_experiment.Experiment_ID' '_Experiment.ID'
'_Theoretical_auto_relaxation_experiment.Experiment_ID' '_Experiment.ID'
'_Dipole_dipole_relax_experiment.Experiment_ID' '_Experiment.ID'
'_Cross_correlation_DD_experiment.Experiment_ID' '_Experiment.ID'
'_Theoretical_cross_correlation_DD_experiment.Experiment_ID' '_Experiment.ID'
'_Cross_correlation_D_CSA_experiment.Experiment_ID' '_Experiment.ID'
'_Order_parameter_experiment.Experiment_ID' '_Experiment.ID'
'_PH_titration_experiment.Experiment_ID' '_Experiment.ID'
'_D_H_fract_factor_experiment.Experiment_ID' '_Experiment.ID'
'_Binding_experiment.Experiment_ID' '_Experiment.ID'
'_Binding_result.Experiment_ID' '_Experiment.ID'
'_Deduced_secd_struct_experiment.Experiment_ID' '_Experiment.ID'
'_Deduced_H_bond_experiment.Experiment_ID' '_Experiment.ID'
'_Conformer_family_coord_set_expt.Experiment_ID' '_Experiment.ID'
'_Gen_dist_constraint_expt.Experiment_ID' '_Experiment.ID'
'_Distance_constraint_expt.Experiment_ID' '_Experiment.ID'
'_Dist_constraint_value.Source_experiment_ID' '_Experiment.ID'
'_Torsion_angle_constraints_expt.Experiment_ID' '_Experiment.ID'
'_Torsion_angle_constraint.Source_experiment_ID' '_Experiment.ID'
'_RDC_constraint_expt.Experiment_ID' '_Experiment.ID'
'_RDC_constraint.Source_experiment_ID' '_Experiment.ID'
'_J_three_bond_constraint_expt.Experiment_ID' '_Experiment.ID'
'_J_three_bond_constraint.Source_experiment_ID' '_Experiment.ID'
'_CA_CB_constraint_expt.Experiment_ID' '_Experiment.ID'
'_CA_CB_constraint.Source_experiment_ID' '_Experiment.ID'
'_H_chem_shift_constraint_expt.Experiment_ID' '_Experiment.ID'
'_H_chem_shift_constraint.Source_experiment_ID' '_Experiment.ID'
'_SAXS_constraint_expt.Experiment_ID' '_Experiment.ID'
'_Other_constraint_expt.Experiment_ID' '_Experiment.ID'
'_MZ_ratio_experiment.Experiment_ID' '_Experiment.ID'
'_MS_chromatogram_experiment.Experiment_ID' '_Experiment.ID'
stop_
_item_type.code 'int'
save_
save__Experiment.Name
_item_description.description
;
Names for NMR experiments commonly found in the literature.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Experiment.Name' 'Experiment' yes
'_Chem_shift_experiment.Experiment_name' 'Chem_shift_experiment' yes
'_Coupling_constant_experiment.Experiment_name' 'Coupling_constant_experiment' yes
'_Theoretical_coupling_constant_experiment.Experiment_name' 'Theoretical_coupling_constant_experiment' yes
'_Spectral_peak_list.Experiment_name' 'Spectral_peak_list' yes
'_Isotope_effect_experiment.Experiment_name' 'Isotope_effect_experiment' yes
'_Chem_shift_perturbation_experiment.Experiment_name' 'Chem_shift_perturbation_experiment' yes
'_CS_anisotropy_experiment.Experiment_name' 'CS_anisotropy_experiment' yes
'_RDC_experiment.Experiment_name' 'RDC_experiment' yes
'_Dipolar_coupling_experiment.Experiment_name' 'Dipolar_coupling_experiment' yes
'_Spectral_density_experiment.Experiment_name' 'Spectral_density_experiment' yes
'_Other_data_experiment.Experiment_name' 'Other_data_experiment' yes
'_Chemical_rate_experiment.Experiment_name' 'Chemical_rate_experiment' yes
'_H_exch_rate_experiment.Experiment_name' 'H_exch_rate_experiment' yes
'_H_exch_protection_fact_experiment.Experiment_name' 'H_exch_protection_fact_experiment' yes
'_Homonucl_NOE_experiment.Experiment_name' 'Homonucl_NOE_experiment' yes
'_Heteronucl_NOE_experiment.Experiment_name' 'Heteronucl_NOE_experiment' yes
'_Theoretical_heteronucl_NOE_experiment.Experiment_name' 'Theoretical_heteronucl_NOE_experiment' yes
'_Heteronucl_T1_experiment.Experiment_name' 'Heteronucl_T1_experiment' yes
'_Theoretical_heteronucl_T1_experiment.Experiment_name' 'Theoretical_heteronucl_T1_experiment' yes
'_Heteronucl_T1rho_experiment.Experiment_name' 'Heteronucl_T1rho_experiment' yes
'_Heteronucl_T2_experiment.Experiment_name' 'Heteronucl_T2_experiment' yes
'_Theoretical_heteronucl_T2_experiment.Experiment_name' 'Theoretical_heteronucl_T2_experiment' yes
'_Auto_relaxation_experiment.Experiment_name' 'Auto_relaxation_experiment' yes
'_Theoretical_auto_relaxation_experiment.Experiment_name' 'Theoretical_auto_relaxation_experiment' yes
'_Dipole_dipole_relax_experiment.Experiment_name' 'Dipole_dipole_relax_experiment' yes
'_Cross_correlation_DD_experiment.Experiment_name' 'Cross_correlation_DD_experiment' yes
'_Theoretical_cross_correlation_DD_experiment.Experiment_name' 'Theoretical_cross_correlation_DD_experiment' yes
'_Cross_correlation_D_CSA_experiment.Experiment_name' 'Cross_correlation_D_CSA_experiment' yes
'_Order_parameter_experiment.Experiment_name' 'Order_parameter_experiment' yes
'_PH_titration_experiment.Experiment_name' 'PH_titration_experiment' yes
'_D_H_fract_factor_experiment.Experiment_name' 'D_H_fract_factor_experiment' yes
'_Binding_experiment.Experiment_name' 'Binding_experiment' yes
'_Deduced_secd_struct_experiment.Experiment_name' 'Deduced_secd_struct_experiment' yes
'_Deduced_H_bond_experiment.Experiment_name' 'Deduced_H_bond_experiment' yes
'_Conformer_family_coord_set_expt.Experiment_name' 'Conformer_family_coord_set_expt' yes
'_Gen_dist_constraint_expt.Experiment_name' 'Gen_dist_constraint_expt' yes
'_Distance_constraint_expt.Experiment_name' 'Distance_constraint_expt' yes
'_Torsion_angle_constraints_expt.Experiment_name' 'Torsion_angle_constraints_expt' yes
'_RDC_constraint_expt.Experiment_name' 'RDC_constraint_expt' yes
'_J_three_bond_constraint_expt.Experiment_name' 'J_three_bond_constraint_expt' yes
'_CA_CB_constraint_expt.Experiment_name' 'CA_CB_constraint_expt' yes
'_H_chem_shift_constraint_expt.Experiment_name' 'H_chem_shift_constraint_expt' yes
'_SAXS_constraint_expt.Experiment_name' 'SAXS_constraint_expt' yes
'_Other_constraint_expt.Experiment_name' 'Other_constraint_expt' yes
'_MZ_ratio_experiment.Experiment_name' 'MZ_ratio_experiment' yes
'_MS_chromatogram_experiment.Experiment_name' 'MS_chromatogram_experiment' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Chem_shift_experiment.Experiment_name' '_Experiment.Name'
'_Coupling_constant_experiment.Experiment_name' '_Experiment.Name'
'_Theoretical_coupling_constant_experiment.Experiment_name' '_Experiment.Name'
'_Spectral_peak_list.Experiment_name' '_Experiment.Name'
'_Isotope_effect_experiment.Experiment_name' '_Experiment.Name'
'_Chem_shift_perturbation_experiment.Experiment_name' '_Experiment.Name'
'_CS_anisotropy_experiment.Experiment_name' '_Experiment.Name'
'_RDC_experiment.Experiment_name' '_Experiment.Name'
'_Dipolar_coupling_experiment.Experiment_name' '_Experiment.Name'
'_Spectral_density_experiment.Experiment_name' '_Experiment.Name'
'_Other_data_experiment.Experiment_name' '_Experiment.Name'
'_Chemical_rate_experiment.Experiment_name' '_Experiment.Name'
'_H_exch_rate_experiment.Experiment_name' '_Experiment.Name'
'_H_exch_protection_fact_experiment.Experiment_name' '_Experiment.Name'
'_Homonucl_NOE_experiment.Experiment_name' '_Experiment.Name'
'_Heteronucl_NOE_experiment.Experiment_name' '_Experiment.Name'
'_Theoretical_heteronucl_NOE_experiment.Experiment_name' '_Experiment.Name'
'_Heteronucl_T1_experiment.Experiment_name' '_Experiment.Name'
'_Theoretical_heteronucl_T1_experiment.Experiment_name' '_Experiment.Name'
'_Heteronucl_T1rho_experiment.Experiment_name' '_Experiment.Name'
'_Heteronucl_T2_experiment.Experiment_name' '_Experiment.Name'
'_Theoretical_heteronucl_T2_experiment.Experiment_name' '_Experiment.Name'
'_Auto_relaxation_experiment.Experiment_name' '_Experiment.Name'
'_Theoretical_auto_relaxation_experiment.Experiment_name' '_Experiment.Name'
'_Dipole_dipole_relax_experiment.Experiment_name' '_Experiment.Name'
'_Cross_correlation_DD_experiment.Experiment_name' '_Experiment.Name'
'_Theoretical_cross_correlation_DD_experiment.Experiment_name' '_Experiment.Name'
'_Cross_correlation_D_CSA_experiment.Experiment_name' '_Experiment.Name'
'_Order_parameter_experiment.Experiment_name' '_Experiment.Name'
'_PH_titration_experiment.Experiment_name' '_Experiment.Name'
'_D_H_fract_factor_experiment.Experiment_name' '_Experiment.Name'
'_Binding_experiment.Experiment_name' '_Experiment.Name'
'_Deduced_secd_struct_experiment.Experiment_name' '_Experiment.Name'
'_Deduced_H_bond_experiment.Experiment_name' '_Experiment.Name'
'_Conformer_family_coord_set_expt.Experiment_name' '_Experiment.Name'
'_Gen_dist_constraint_expt.Experiment_name' '_Experiment.Name'
'_Distance_constraint_expt.Experiment_name' '_Experiment.Name'
'_Torsion_angle_constraints_expt.Experiment_name' '_Experiment.Name'
'_RDC_constraint_expt.Experiment_name' '_Experiment.Name'
'_J_three_bond_constraint_expt.Experiment_name' '_Experiment.Name'
'_CA_CB_constraint_expt.Experiment_name' '_Experiment.Name'
'_H_chem_shift_constraint_expt.Experiment_name' '_Experiment.Name'
'_SAXS_constraint_expt.Experiment_name' '_Experiment.Name'
'_Other_constraint_expt.Experiment_name' '_Experiment.Name'
'_MZ_ratio_experiment.Experiment_name' '_Experiment.Name'
'_MS_chromatogram_experiment.Experiment_name' '_Experiment.Name'
stop_
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
'2D 1H-15N HSQC' ?
'2D 1H-15N HSQC NH2 only' ?
'2D 1H-13C HSQC' ?
'2D 1H-13C HSQC aliphatic' ?
'2D 1H-13C HSQC aromatic' ?
'2D 1H-1H TOCSY' ?
'2D DQF-COSY' ?
'2D 1H-1H COSY' ?
'2D 1H-1H NOESY' ?
'3D CBCA(CO)NH' ?
'3D C(CO)NH' ?
'3D HNCO' ?
'3D HNCA' ?
'3D HNCACB' ?
'3D HBHA(CO)NH' ?
'3D HN(CO)CA' ?
'3D H(CCO)NH' ?
'3D HCCH-TOCSY' ?
'3D HNHA' ?
'3D 1H-15N NOESY' ?
'3D 1H-15N TOCSY' ?
'3D 1H-13C NOESY' ?
'3D 1H-13C NOESY aliphatic' ?
'3D 1H-13C NOESY aromatic' ?
'3D HNHB' ?
'3D HCCH-COSY' ?
'3D HCACO' ?
'3D HN(COCA)CB' ?
'15N-(1H) NOE' ?
'13C-(1H) NOE' ?
stop_
loop_
_item_examples.case
;
1H-15N HSQC
;
stop_
save_
save__Experiment.Raw_data_flag
_item_description.description
;
The value for this tag is a flag to indicate if time-domain (raw) NMR data
have been deposited for this experiment.
;
_item.name '_Experiment.Raw_data_flag'
_item.category_id 'Experiment'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
loop_
_item_examples.case
;
yes
;
stop_
save_
save__Experiment.NMR_spec_expt_ID
_item_description.description
;
Pointer to '_NMR_spec_expt.ID'
;
_item.name '_Experiment.NMR_spec_expt_ID'
_item.category_id 'Experiment'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Experiment.NMR_spec_expt_label
_item_description.description
;
Pointer to a saveframe of category 'NMR_spectrometer_expt'.
;
_item.name '_Experiment.NMR_spec_expt_label'
_item.category_id 'Experiment'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Experiment.MS_expt_ID
_item_description.description
;
Pointer to '_MS_expt.ID'
;
_item.name '_Experiment.MS_expt_ID'
_item.category_id 'Experiment'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Experiment.MS_expt_label
_item_description.description
;
Pointer to a saveframe of category 'MS_expt'.
;
_item.name '_Experiment.MS_expt_label'
_item.category_id 'Experiment'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Experiment.SAXS_expt_ID
_item_description.description
;
Pointer to '_SAXS_expt.ID'
;
_item.name '_Experiment.SAXS_expt_ID'
_item.category_id 'Experiment'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Experiment.SAXS_expt_label
_item_description.description
;
Pointer to a saveframe of category 'SAXS_expt'.
;
_item.name '_Experiment.SAXS_expt_label'
_item.category_id 'Experiment'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Experiment.FRET_expt_ID
_item_description.description
;
Pointer to '_FRET_expt.ID'
;
_item.name '_Experiment.FRET_expt_ID'
_item.category_id 'Experiment'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Experiment.FRET_expt_label
_item_description.description
;
Pointer to a saveframe of category 'FRET_expt'.
;
_item.name '_Experiment.FRET_expt_label'
_item.category_id 'Experiment'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Experiment.EMR_expt_ID
_item_description.description
;
Pointer to '_EMR_expt.ID'
;
_item.name '_Experiment.EMR_expt_ID'
_item.category_id 'Experiment'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Experiment.EMR_expt_label
_item_description.description
;
Pointer to a saveframe of category 'EMR_expt'.
;
_item.name '_Experiment.EMR_expt_label'
_item.category_id 'Experiment'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Experiment.Sample_ID
_item_description.description
;
Pointer to '_Sample.ID'
;
_item.name '_Experiment.Sample_ID'
_item.category_id 'Experiment'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Experiment.Sample_label
_item_description.description
;
Pointer to a saveframe of category 'sample''.
;
_item.name '_Experiment.Sample_label'
_item.category_id 'Experiment'
_item.mandatory_code no
_item_type.code 'framecode'
loop_
_item_examples.case
;
sample_1
;
stop_
save_
save__Experiment.Sample_state
_item_description.description
;
Physical state of the sample (anisotropic or isotropic for solution studies
and solid for solid-state studies).
;
_item.name '_Experiment.Sample_state'
_item.category_id 'Experiment'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
_item_default.value 'isotropic'
loop_
_item_enumeration.value
_item_enumeration.detail
isotropic ?
anisotropic ?
stop_
loop_
_item_examples.case
;
isotropic
;
stop_
save_
save__Experiment.Sample_volume
_item_description.description
;
The volume of the sample used.
;
_item.name '_Experiment.Sample_volume'
_item.category_id 'Experiment'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Experiment.Sample_volume_units
_item_description.description
;
The units of the measure for the volume of the sample.
;
_item.name '_Experiment.Sample_volume_units'
_item.category_id 'Experiment'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Experiment.Sample_condition_list_ID
_item_description.description
;
Pointer to '_Sample_condition_list.ID'
;
_item.name '_Experiment.Sample_condition_list_ID'
_item.category_id 'Experiment'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Experiment.Sample_condition_list_label
_item_description.description
;
Pointer to a saveframe of category 'sample_conditions'.
;
_item.name '_Experiment.Sample_condition_list_label'
_item.category_id 'Experiment'
_item.mandatory_code no
_item_type.code 'framecode'
loop_
_item_examples.case
;
sample_conditions_1
;
stop_
save_
save__Experiment.Sample_spinning_rate
_item_description.description
;
The rate at which the sample was spun while in the NMR spectrometer during
the NMR experiment.
;
_item.name '_Experiment.Sample_spinning_rate'
_item.category_id 'Experiment'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Experiment.Sample_angle
_item_description.description
;
The angle at which the sample was positioned in the NMR spectrometer during
the NMR experiment.
;
_item.name '_Experiment.Sample_angle'
_item.category_id 'Experiment'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Experiment.NMR_tube_type
_item_description.description
;
The kind of NMR sample tube used to hold the sample during the NMR experiment.
;
_item.name '_Experiment.NMR_tube_type'
_item.category_id 'Experiment'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Experiment.NMR_spectrometer_ID
_item_description.description
;
Pointer to '_NMR_spectrometer.ID'
;
_item.name '_Experiment.NMR_spectrometer_ID'
_item.category_id 'Experiment'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Experiment.NMR_spectrometer_label
_item_description.description
;
Pointer to a saveframe of category 'NMR_spectrometer'.
;
_item.name '_Experiment.NMR_spectrometer_label'
_item.category_id 'Experiment'
_item.mandatory_code no
_item_type.code 'framecode'
loop_
_item_examples.case
;
600MHz Varian
;
stop_
save_
save__Experiment.NMR_spectrometer_probe_ID
_item_description.description
;
Pointer to '_NMR_spectrometer_probe.ID'
;
_item.name '_Experiment.NMR_spectrometer_probe_ID'
_item.category_id 'Experiment'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Experiment.NMR_spectrometer_probe_label
_item_description.description
;
Pointer to saveframe of category 'NMR_spectrometer_probe'
;
_item.name '_Experiment.NMR_spectrometer_probe_label'
_item.category_id 'Experiment'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Experiment.NMR_spectral_processing_ID
_item_description.description
;
Pointer to '_NMR_spectral_processing.ID'
;
_item.name '_Experiment.NMR_spectral_processing_ID'
_item.category_id 'Experiment'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Experiment.NMR_spectral_processing_label
_item_description.description
;
Pointer to a saveframe of category 'NMR_spectral_processing'.
;
_item.name '_Experiment.NMR_spectral_processing_label'
_item.category_id 'Experiment'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Experiment.Mass_spectrometer_ID
_item_description.description
;
Pointer to '_Mass_spec.ID'
;
_item.name '_Experiment.Mass_spectrometer_ID'
_item.category_id 'Experiment'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Experiment.Mass_spectrometer_label
_item_description.description
;
Pointer to a saveframe of category 'Mass_spectrometer'.
;
_item.name '_Experiment.Mass_spectrometer_label'
_item.category_id 'Experiment'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Experiment.Xray_instrument_ID
_item_description.description
;
Pointer to '_Xray_instrument.ID'
;
_item.name '_Experiment.Xray_instrument_ID'
_item.category_id 'Experiment'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Experiment.Xray_instrument_label
_item_description.description
;
Pointer to a saveframe of category 'Xray_instrument'.
;
_item.name '_Experiment.Xray_instrument_label'
_item.category_id 'Experiment'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Experiment.Fluorescence_instrument_ID
_item_description.description
;
Pointer to '_Fluorescence_instrument.ID'
;
_item.name '_Experiment.Fluorescence_instrument_ID'
_item.category_id 'Experiment'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Experiment.Fluorescence_instrument_label
_item_description.description
;
Pointer to a saveframe of category 'fluorescence_instrument'.
;
_item.name '_Experiment.Fluorescence_instrument_label'
_item.category_id 'Experiment'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Experiment.EMR_instrument_ID
_item_description.description
;
Pointer to '_EMR_instrument.ID'
;
_item.name '_Experiment.EMR_instrument_ID'
_item.category_id 'Experiment'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Experiment.EMR_instrument_label
_item_description.description
;
Pointer to a saveframe of category 'EMR_instrument'.
;
_item.name '_Experiment.EMR_instrument_label'
_item.category_id 'Experiment'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Experiment.Chromatographic_system_ID
_item_description.description
;
Pointer to '_Chromatographic_system.ID'
;
_item.name '_Experiment.Chromatographic_system_ID'
_item.category_id 'Experiment'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Experiment.Chromatographic_system_label
_item_description.description
;
Pointer to a saveframe of category 'chromatographic_system'.
;
_item.name '_Experiment.Chromatographic_system_label'
_item.category_id 'Experiment'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Experiment.Chromatographic_column_ID
_item_description.description
;
Pointer to '_Chromatographic_column.ID'
;
_item.name '_Experiment.Chromatographic_column_ID'
_item.category_id 'Experiment'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Experiment.Chromatographic_column_label
_item_description.description
;
Pointer to a saveframe of category 'chromatographic_column'.
;
_item.name '_Experiment.Chromatographic_column_label'
_item.category_id 'Experiment'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Experiment.Sf_ID
_item_description.description
;
Pointer to '_Experiment_list.Sf_ID'
;
_item.name '_Experiment.Sf_ID'
_item.category_id 'Experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Experiment.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Experiment.Entry_ID'
_item.category_id 'Experiment'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Experiment.Experiment_list_ID
_item_description.description
;
Pointer to '_Experiment_list.ID'
;
_item.name '_Experiment.Experiment_list_ID'
_item.category_id 'Experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Experiment_file
_category.description
;
NOT AVAILABLE
;
_category.id 'Experiment_file'
loop_
_category_key.name
'_Experiment_file.Experiment_ID'
'_Experiment_file.Name'
stop_
loop_
_category_group.id
'inclusive_group'
'experiment_list'
stop_
save_
save__Experiment_file.Experiment_ID
_item_description.description
;
Pointer to '_Experiment.ID'
;
_item.name '_Experiment_file.Experiment_ID'
_item.category_id 'Experiment_file'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Experiment_file.Name
_item_description.description
;
The name of a computer file containing information related to the experiment.
;
_item.name '_Experiment_file.Name'
_item.category_id 'Experiment_file'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Experiment_file.Type
_item_description.description
;
The type of computer file that has information related to the experiment.
;
_item.name '_Experiment_file.Type'
_item.category_id 'Experiment_file'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Experiment_file.Content
_item_description.description
;
The kind of data contained in the file.
;
_item.name '_Experiment_file.Content'
_item.category_id 'Experiment_file'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
'NMR experiment directory' ?
'Time-domain (raw spectral data)' ?
'Pulse sequence image file' ?
'Pulse sequence' ?
'Pulse field gradient' ?
'Peak list' ?
'Spectral image' ?
'Acquisition parameters' ?
'Processing parameters' ?
na ?
stop_
save_
save__Experiment_file.Directory_path
_item_description.description
;
The directory path where the computer file is located.
;
_item.name '_Experiment_file.Directory_path'
_item.category_id 'Experiment_file'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Experiment_file.Details
_item_description.description
;
Text providing additional information regarding the computer file.
;
_item.name '_Experiment_file.Details'
_item.category_id 'Experiment_file'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Experiment_file.Sf_ID
_item_description.description
;
Pointer to '_Experiment_list.Sf_ID'
;
_item.name '_Experiment_file.Sf_ID'
_item.category_id 'Experiment_file'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Experiment_file.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Experiment_file.Entry_ID'
_item.category_id 'Experiment_file'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Experiment_file.Experiment_list_ID
_item_description.description
;
Pointer to '_Experiment_list.ID'
;
_item.name '_Experiment_file.Experiment_list_ID'
_item.category_id 'Experiment_file'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_NMR_spec_expt
_category.description
;
Items in the NMR_spec_expt category provide detailed information about an NMR spectrometer experiment.
;
_category.id 'NMR_spec_expt'
loop_
_category_key.name
'_NMR_spec_expt.Entry_ID'
'_NMR_spec_expt.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'NMR_spectrometer_expt'
stop_
save_
save__NMR_spec_expt.Sf_category
_item_description.description
;
Category assigned to the information in the saveframe.
;
_item.name '_NMR_spec_expt.Sf_category'
_item.category_id 'NMR_spec_expt'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__NMR_spec_expt.Sf_framecode
_item_description.description
;
Descriptive label used to uniquely identify the NMR experiment and its
parameters.
;
_item.name '_NMR_spec_expt.Sf_framecode'
_item.category_id 'NMR_spec_expt'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__NMR_spec_expt.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_NMR_spec_expt.Entry_ID'
_item.category_id 'NMR_spec_expt'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__NMR_spec_expt.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_NMR_spec_expt.Sf_ID' 'NMR_spec_expt' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__NMR_spec_expt.ID
_item_description.description
;
A value that uniquely identifies the NMR experiment from other NMR experiments
listed in the entry.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_NMR_spec_expt.ID' 'NMR_spec_expt' yes
'_Experiment.NMR_spec_expt_ID' 'Experiment' yes
'_NMR_expt_systematic_name.NMR_spec_expt_ID' 'NMR_expt_systematic_name' yes
'_NMR_experiment_file.NMR_spec_expt_ID' 'NMR_experiment_file' yes
'_Spectral_acq_param.NMR_spec_expt_ID' 'Spectral_acq_param' yes
'_Recoupling_pulse_sequence.NMR_spec_expt_ID' 'Recoupling_pulse_sequence' yes
'_Decoupling_pulse_sequence.NMR_spec_expt_ID' 'Decoupling_pulse_sequence' yes
'_NMR_experiment_citation.NMR_spec_expt_ID' 'NMR_experiment_citation' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Experiment.NMR_spec_expt_ID' '_NMR_spec_expt.ID'
'_NMR_expt_systematic_name.NMR_spec_expt_ID' '_NMR_spec_expt.ID'
'_NMR_experiment_file.NMR_spec_expt_ID' '_NMR_spec_expt.ID'
'_Spectral_acq_param.NMR_spec_expt_ID' '_NMR_spec_expt.ID'
'_Recoupling_pulse_sequence.NMR_spec_expt_ID' '_NMR_spec_expt.ID'
'_Decoupling_pulse_sequence.NMR_spec_expt_ID' '_NMR_spec_expt.ID'
'_NMR_experiment_citation.NMR_spec_expt_ID' '_NMR_spec_expt.ID'
stop_
_item_type.code 'int'
save_
save__NMR_spec_expt.Name
_item_description.description
;
A commonly used name for the NMR experiment found in the literature.
;
_item.name '_NMR_spec_expt.Name'
_item.category_id 'NMR_spec_expt'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag yes
_item_type.code 'line'
loop_
_item_examples.case
;
HNCO; 1H15N HSQC
;
stop_
save_
save__NMR_spec_expt.Type
_item_description.description
;
The type of NMR experiment.
;
_item.name '_NMR_spec_expt.Type'
_item.category_id 'NMR_spec_expt'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
NOE ?
COSY ?
stop_
save_
save__NMR_spec_expt.Sample_volume
_item_description.description
;
Volume of the sample during data collection
;
_item.name '_NMR_spec_expt.Sample_volume'
_item.category_id 'NMR_spec_expt'
_item.mandatory_code no
_item_type.code 'float'
loop_
_item_examples.case
;
300
;
stop_
save_
save__NMR_spec_expt.Sample_volume_units
_item_description.description
;
Provide the units appropriate for the sample volume.
;
_item.name '_NMR_spec_expt.Sample_volume_units'
_item.category_id 'NMR_spec_expt'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'code'
_item_default.value 'uL'
loop_
_item_enumeration.value
_item_enumeration.detail
uL ?
mL ?
stop_
loop_
_item_examples.case
;
uL
;
stop_
save_
save__NMR_spec_expt.NMR_tube_type
_item_description.description
;
Type of NMR tube used to contain the sample during data acquisition.
;
_item.name '_NMR_spec_expt.NMR_tube_type'
_item.category_id 'NMR_spec_expt'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
'cylindrical microcell' ?
Shigemi ?
'spherical microcell' ?
'standard cylindrical' ?
stop_
loop_
_item_examples.case
;
standard
;
stop_
save_
save__NMR_spec_expt.Sample_spinning_rate
_item_description.description
;
The spinning rate of the sample during data collection (in Hz).
;
_item.name '_NMR_spec_expt.Sample_spinning_rate'
_item.category_id 'NMR_spec_expt'
_item.mandatory_code no
_item_type.code 'float'
loop_
_item_examples.case
;
20
;
stop_
save_
save__NMR_spec_expt.Sample_angle
_item_description.description
;
The angle of the sample relative to the external magnetic field.
;
_item.name '_NMR_spec_expt.Sample_angle'
_item.category_id 'NMR_spec_expt'
_item.mandatory_code no
_item_type.code 'float'
loop_
_item_examples.case
;
54 degrees
;
stop_
save_
save__NMR_spec_expt.NMR_spectrometer_ID
_item_description.description
;
Pointer to '_NMR_spectrometer.ID'
;
_item.name '_NMR_spec_expt.NMR_spectrometer_ID'
_item.category_id 'NMR_spec_expt'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__NMR_spec_expt.NMR_spectrometer_label
_item_description.description
;
Pointer to a saveframe of the category NMR_spectrometer.
;
_item.name '_NMR_spec_expt.NMR_spectrometer_label'
_item.category_id 'NMR_spec_expt'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__NMR_spec_expt.NMR_spectrometer_probe_ID
_item_description.description
;
Pointer to '_NMR_spectrometer_probe.ID'
;
_item.name '_NMR_spec_expt.NMR_spectrometer_probe_ID'
_item.category_id 'NMR_spec_expt'
_item.mandatory_code no
_item_type.code 'int'
save_
save__NMR_spec_expt.NMR_spectrometer_probe_label
_item_description.description
;
Pointer to a saveframe of the category NMR_spectrometer_probe.
;
_item.name '_NMR_spec_expt.NMR_spectrometer_probe_label'
_item.category_id 'NMR_spec_expt'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__NMR_spec_expt.Carrier_freq_switch_time
_item_description.description
;
The time required to switch between carrier frequencies.
;
_item.name '_NMR_spec_expt.Carrier_freq_switch_time'
_item.category_id 'NMR_spec_expt'
_item.mandatory_code no
_item_type.code 'float'
save_
save__NMR_spec_expt.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_NMR_spec_expt.Software_ID'
_item.category_id 'NMR_spec_expt'
_item.mandatory_code no
_item_type.code 'int'
save_
save__NMR_spec_expt.Software_label
_item_description.description
;
Pointer to a saveframe of the category software.
;
_item.name '_NMR_spec_expt.Software_label'
_item.category_id 'NMR_spec_expt'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__NMR_spec_expt.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_NMR_spec_expt.Method_ID'
_item.category_id 'NMR_spec_expt'
_item.mandatory_code no
_item_type.code 'int'
save_
save__NMR_spec_expt.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_NMR_spec_expt.Method_label'
_item.category_id 'NMR_spec_expt'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__NMR_spec_expt.Pulse_seq_accession_BMRB_code
_item_description.description
;
An accession code assigned by BMRB that uniquely identifies the NMR experiment
pulse sequence within the BMRB pulse sequence library.
;
_item.name '_NMR_spec_expt.Pulse_seq_accession_BMRB_code'
_item.category_id 'NMR_spec_expt'
_item.mandatory_code no
_item_type.code 'code'
save_
save__NMR_spec_expt.Details
_item_description.description
;
A text description of the experiment.
;
_item.name '_NMR_spec_expt.Details'
_item.category_id 'NMR_spec_expt'
_item.mandatory_code no
_item_type.code 'text'
save_
save_NMR_expt_systematic_name
_category.description
;
NOT AVAILABLE
;
_category.id 'NMR_expt_systematic_name'
loop_
_category_key.name
'_NMR_expt_systematic_name.Name'
'_NMR_expt_systematic_name.Naming_system'
'_NMR_expt_systematic_name.Entry_ID'
'_NMR_expt_systematic_name.NMR_spec_expt_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'NMR_spectrometer_expt'
stop_
save_
save__NMR_expt_systematic_name.Name
_item_description.description
;
Name for the NMR experiment as defined by a systematic naming system.
;
_item.name '_NMR_expt_systematic_name.Name'
_item.category_id 'NMR_expt_systematic_name'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__NMR_expt_systematic_name.Naming_system
_item_description.description
;
The name of the systematic NMR experiment naming system used to name the
NMR experiment.
;
_item.name '_NMR_expt_systematic_name.Naming_system'
_item.category_id 'NMR_expt_systematic_name'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
'CCPN convention' ?
stop_
save_
save__NMR_expt_systematic_name.Sf_ID
_item_description.description
;
Pointer to '_NMR_spec_expt.Sf_ID'
;
_item.name '_NMR_expt_systematic_name.Sf_ID'
_item.category_id 'NMR_expt_systematic_name'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__NMR_expt_systematic_name.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_NMR_expt_systematic_name.Entry_ID'
_item.category_id 'NMR_expt_systematic_name'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__NMR_expt_systematic_name.NMR_spec_expt_ID
_item_description.description
;
Pointer to '_NMR_spec_expt.ID'
;
_item.name '_NMR_expt_systematic_name.NMR_spec_expt_ID'
_item.category_id 'NMR_expt_systematic_name'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_NMR_experiment_file
_category.description
;
Items in the NMR_experiment_file category define the electronic files used to carry out or produced by an NMR spectrometer experiment.
;
_category.id 'NMR_experiment_file'
loop_
_category_key.name
'_NMR_experiment_file.Name'
'_NMR_experiment_file.Entry_ID'
'_NMR_experiment_file.NMR_spec_expt_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'NMR_spectrometer_expt'
stop_
save_
save__NMR_experiment_file.Name
_item_description.description
;
The name of the file containing information relevant to the NMR experiment.
Multiple files can be listed. These files might include the time-domain (raw)
data for the NMR experiment, the pulse sequence for the experiment, and parameters
for acquiring and processing the data.
;
_item.name '_NMR_experiment_file.Name'
_item.category_id 'NMR_experiment_file'
_item.mandatory_code yes
_item_type.code 'line'
loop_
_item_examples.case
;
1H15N_HSQC
;
stop_
save_
save__NMR_experiment_file.Type
_item_description.description
;
The type of time-domain file being deposited.
;
_item.name '_NMR_experiment_file.Type'
_item.category_id 'NMR_experiment_file'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
'NMR experiment directory' ?
'Time-domain (raw spectral data)' ?
'Pulse sequence image file' ?
'Pulse sequence' ?
'Pulse field gradient' ?
'Peak list' ?
'Spectral image' ?
'Acquisition parameters' ?
'Processing parameters' ?
na ?
stop_
loop_
_item_examples.case
;
NMR experiment directory
;
stop_
save_
save__NMR_experiment_file.Directory_path
_item_description.description
;
The directory path within the BMRB archive that must be followed to locate
listed NMR experiment file.
;
_item.name '_NMR_experiment_file.Directory_path'
_item.category_id 'NMR_experiment_file'
_item.mandatory_code no
_item_type.code 'text'
save_
save__NMR_experiment_file.Byte_order
_item_description.description
;
How the bytes (usually 4, but sometimes 3, for example on AM spectrometers)
are arranged. Depends on the computer platform employed.
;
_item.name '_NMR_experiment_file.Byte_order'
_item.category_id 'NMR_experiment_file'
_item.mandatory_code no
_item_type.code 'line'
save_
save__NMR_experiment_file.Bytes_per_data_point
_item_description.description
;
Number of bytes per data point. Most Sun, SGI, and Linux systems use 4
bytes ( of 8 bits each yielding a total of 32 bits) per point.
;
_item.name '_NMR_experiment_file.Bytes_per_data_point'
_item.category_id 'NMR_experiment_file'
_item.mandatory_code no
_item_type.code 'int'
save_
save__NMR_experiment_file.File_header_size
_item_description.description
;
Size in bytes of the file header associated with the raw unprocessed data.
;
_item.name '_NMR_experiment_file.File_header_size'
_item.category_id 'NMR_experiment_file'
_item.mandatory_code no
_item_type.code 'int'
save_
save__NMR_experiment_file.Record_header_size
_item_description.description
;
Size in bytes of the record header within the NMR experiment file.
;
_item.name '_NMR_experiment_file.Record_header_size'
_item.category_id 'NMR_experiment_file'
_item.mandatory_code no
_item_type.code 'int'
save_
save__NMR_experiment_file.Record_trailer_size
_item_description.description
;
Size in bytes of the record trailer within the NMR experiment file.
;
_item.name '_NMR_experiment_file.Record_trailer_size'
_item.category_id 'NMR_experiment_file'
_item.mandatory_code no
_item_type.code 'int'
save_
save__NMR_experiment_file.Compression_algorithm
_item_description.description
;
Algorithm used to compress the NMR experiment file.
;
_item.name '_NMR_experiment_file.Compression_algorithm'
_item.category_id 'NMR_experiment_file'
_item.mandatory_code no
_item_type.code 'line'
save_
save__NMR_experiment_file.Details
_item_description.description
;
Additional information regarding the time-domain (raw) data file for this
NMR experiment.
;
_item.name '_NMR_experiment_file.Details'
_item.category_id 'NMR_experiment_file'
_item.mandatory_code no
_item_type.code 'text'
save_
save__NMR_experiment_file.Sf_ID
_item_description.description
;
Pointer to '_NMR_spec_expt.Sf_ID'
;
_item.name '_NMR_experiment_file.Sf_ID'
_item.category_id 'NMR_experiment_file'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__NMR_experiment_file.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_NMR_experiment_file.Entry_ID'
_item.category_id 'NMR_experiment_file'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__NMR_experiment_file.NMR_spec_expt_ID
_item_description.description
;
Pointer to '_NMR_spec_expt.ID'
;
_item.name '_NMR_experiment_file.NMR_spec_expt_ID'
_item.category_id 'NMR_experiment_file'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Spectral_acq_param
_category.description
;
Items in the spectra_acq_param category define the acquisition parameters used in collecting the data in an NMR experiment.
;
_category.id 'Spectral_acq_param'
loop_
_category_key.name
'_Spectral_acq_param.ID'
'_Spectral_acq_param.Entry_ID'
'_Spectral_acq_param.NMR_spec_expt_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'NMR_spectrometer_expt'
stop_
save_
save__Spectral_acq_param.ID
_item_description.description
;
A value that uniquely identifies the NMR spectral acquisition parameter
in the list.
;
_item.name '_Spectral_acq_param.ID'
_item.category_id 'Spectral_acq_param'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Spectral_acq_param.Acquisition_dimension_ID
_item_description.description
;
A value that uniquely identifies the NMR spectral acquisition dimension
in the list.
;
_item.name '_Spectral_acq_param.Acquisition_dimension_ID'
_item.category_id 'Spectral_acq_param'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Spectral_acq_param.Name
_item_description.description
;
For a specified acquisition dimension the type of nucleus and its isotope
detected in the experiment.
;
_item.name '_Spectral_acq_param.Name'
_item.category_id 'Spectral_acq_param'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
'spectrometer carrier frequency' ?
'spectrometer offset frequency' ?
'acquisition time' ?
'mixing time' ?
'spectral width' ?
'spectral folding' ?
'data point number' ?
'data point type' ?
'data point spacing' ?
stop_
save_
save__Spectral_acq_param.Spectral_dim
_item_description.description
;
The number of the spectral dimension where the parameter value is applied.
;
_item.name '_Spectral_acq_param.Spectral_dim'
_item.category_id 'Spectral_acq_param'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Spectral_acq_param.Val
_item_description.description
;
Value for the NMR spectral acquisition parameter.
;
_item.name '_Spectral_acq_param.Val'
_item.category_id 'Spectral_acq_param'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Spectral_acq_param.Val_units
_item_description.description
;
The unit description that applies to the reported parameter value.
;
_item.name '_Spectral_acq_param.Val_units'
_item.category_id 'Spectral_acq_param'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Spectral_acq_param.Sf_ID
_item_description.description
;
Pointer to '_NMR_spec_expt.Sf_ID'
;
_item.name '_Spectral_acq_param.Sf_ID'
_item.category_id 'Spectral_acq_param'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Spectral_acq_param.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Spectral_acq_param.Entry_ID'
_item.category_id 'Spectral_acq_param'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Spectral_acq_param.NMR_spec_expt_ID
_item_description.description
;
Pointer to '_NMR_spec_expt.ID'
;
_item.name '_Spectral_acq_param.NMR_spec_expt_ID'
_item.category_id 'Spectral_acq_param'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Recoupling_pulse_sequence
_category.description
;
Items in the recoupling_pulse_sequence category define the parameters of a solid-state NMR pulse sequence used to recouple the magnetization between nuclei.
;
_category.id 'Recoupling_pulse_sequence'
loop_
_category_key.name
'_Recoupling_pulse_sequence.Name'
'_Recoupling_pulse_sequence.Time_period'
'_Recoupling_pulse_sequence.Entry_ID'
'_Recoupling_pulse_sequence.NMR_spec_expt_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'NMR_spectrometer_expt'
stop_
save_
save__Recoupling_pulse_sequence.Name
_item_description.description
;
Name for a solid-state recoupling pulse sequence.
;
_item.name '_Recoupling_pulse_sequence.Name'
_item.category_id 'Recoupling_pulse_sequence'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Recoupling_pulse_sequence.Type
_item_description.description
;
Type of recoupling pulse sequence (homonuclear or heteronuclear).
;
_item.name '_Recoupling_pulse_sequence.Type'
_item.category_id 'Recoupling_pulse_sequence'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Recoupling_pulse_sequence.Nucleus
_item_description.description
;
Atomic nucleus targeted by the recoupling pulse sequence.
;
_item.name '_Recoupling_pulse_sequence.Nucleus'
_item.category_id 'Recoupling_pulse_sequence'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Recoupling_pulse_sequence.Time_period
_item_description.description
;
Specific time period during the full pulse sequence where the recoupling
pulse sequence is applied.
;
_item.name '_Recoupling_pulse_sequence.Time_period'
_item.category_id 'Recoupling_pulse_sequence'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Recoupling_pulse_sequence.Sf_ID
_item_description.description
;
Pointer to '_NMR_spec_expt.Sf_ID'
;
_item.name '_Recoupling_pulse_sequence.Sf_ID'
_item.category_id 'Recoupling_pulse_sequence'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Recoupling_pulse_sequence.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Recoupling_pulse_sequence.Entry_ID'
_item.category_id 'Recoupling_pulse_sequence'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Recoupling_pulse_sequence.NMR_spec_expt_ID
_item_description.description
;
Pointer to '_NMR_spec_expt.ID'
;
_item.name '_Recoupling_pulse_sequence.NMR_spec_expt_ID'
_item.category_id 'Recoupling_pulse_sequence'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Decoupling_pulse_sequence
_category.description
;
Items in the decoupling_pulse_sequence category define the parameters of a NMR pulse sequence used to decouple the magnetization between nuclei.
;
_category.id 'Decoupling_pulse_sequence'
loop_
_category_key.name
'_Decoupling_pulse_sequence.Name'
'_Decoupling_pulse_sequence.Time_period'
'_Decoupling_pulse_sequence.Entry_ID'
'_Decoupling_pulse_sequence.NMR_spec_expt_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'NMR_spectrometer_expt'
stop_
save_
save__Decoupling_pulse_sequence.Name
_item_description.description
;
Name for a decoupling pulse sequence.
;
_item.name '_Decoupling_pulse_sequence.Name'
_item.category_id 'Decoupling_pulse_sequence'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Decoupling_pulse_sequence.Time_period
_item_description.description
;
Specific time period during the full pulse sequence where the decoupling
pulse sequence is applied.
;
_item.name '_Decoupling_pulse_sequence.Time_period'
_item.category_id 'Decoupling_pulse_sequence'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Decoupling_pulse_sequence.Sf_ID
_item_description.description
;
Pointer to '_NMR_spec_expt.Sf_ID'
;
_item.name '_Decoupling_pulse_sequence.Sf_ID'
_item.category_id 'Decoupling_pulse_sequence'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Decoupling_pulse_sequence.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Decoupling_pulse_sequence.Entry_ID'
_item.category_id 'Decoupling_pulse_sequence'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Decoupling_pulse_sequence.NMR_spec_expt_ID
_item_description.description
;
Pointer to '_NMR_spec_expt.ID'
;
_item.name '_Decoupling_pulse_sequence.NMR_spec_expt_ID'
_item.category_id 'Decoupling_pulse_sequence'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_NMR_experiment_citation
_category.description
;
Items in the NMR_experiment_citation category define pointers to citations described in an entry that provide information about the NMR experiment.
;
_category.id 'NMR_experiment_citation'
loop_
_category_key.name
'_NMR_experiment_citation.Citation_ID'
'_NMR_experiment_citation.Entry_ID'
'_NMR_experiment_citation.NMR_spec_expt_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'NMR_spectrometer_expt'
stop_
save_
save__NMR_experiment_citation.Citation_ID
_item_description.description
;
Pointer to '_Citation.ID'
;
_item.name '_NMR_experiment_citation.Citation_ID'
_item.category_id 'NMR_experiment_citation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__NMR_experiment_citation.Citation_label
_item_description.description
;
Pointer to a saveframe of the category citation.
;
_item.name '_NMR_experiment_citation.Citation_label'
_item.category_id 'NMR_experiment_citation'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__NMR_experiment_citation.Sf_ID
_item_description.description
;
Pointer to '_NMR_spec_expt.Sf_ID'
;
_item.name '_NMR_experiment_citation.Sf_ID'
_item.category_id 'NMR_experiment_citation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__NMR_experiment_citation.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_NMR_experiment_citation.Entry_ID'
_item.category_id 'NMR_experiment_citation'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__NMR_experiment_citation.NMR_spec_expt_ID
_item_description.description
;
Pointer to '_NMR_spec_expt.ID'
;
_item.name '_NMR_experiment_citation.NMR_spec_expt_ID'
_item.category_id 'NMR_experiment_citation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_NMR_spectral_processing
_category.description
;
Items in the NMR_spectral_processing category define the parameters used in converting the time-domain data from an NMR experiment into frequency domain data or other forms of information.
;
_category.id 'NMR_spectral_processing'
loop_
_category_key.name
'_NMR_spectral_processing.Entry_ID'
'_NMR_spectral_processing.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'NMR_spectral_processing'
stop_
save_
save__NMR_spectral_processing.Sf_category
_item_description.description
;
Category assigned to the information in the saveframe.
;
_item.name '_NMR_spectral_processing.Sf_category'
_item.category_id 'NMR_spectral_processing'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__NMR_spectral_processing.Sf_framecode
_item_description.description
;
Descriptive label used to uniquely identify this set of NMR spectral processing
parameters.
;
_item.name '_NMR_spectral_processing.Sf_framecode'
_item.category_id 'NMR_spectral_processing'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__NMR_spectral_processing.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_NMR_spectral_processing.Entry_ID'
_item.category_id 'NMR_spectral_processing'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__NMR_spectral_processing.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_NMR_spectral_processing.Sf_ID' 'NMR_spectral_processing' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__NMR_spectral_processing.ID
_item_description.description
;
A value that uniquely identifies the set of spectral processing from other
sets of spectral processing parameters in the entry.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_NMR_spectral_processing.ID' 'NMR_spectral_processing' yes
'_Experiment.NMR_spectral_processing_ID' 'Experiment' yes
'_NMR_spectral_proc_software.NMR_spectral_processing_ID' 'NMR_spectral_proc_software' yes
'_Spectral_processing_param.NMR_spectral_processing_ID' 'Spectral_processing_param' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Experiment.NMR_spectral_processing_ID' '_NMR_spectral_processing.ID'
'_NMR_spectral_proc_software.NMR_spectral_processing_ID' '_NMR_spectral_processing.ID'
'_Spectral_processing_param.NMR_spectral_processing_ID' '_NMR_spectral_processing.ID'
stop_
_item_type.code 'int'
save_
save_NMR_spectral_proc_software
_category.description
;
Items in the NMR_spectral_proc_software category provide pointers to software save frames where the software application(s) used to process the spectral data are described.
;
_category.id 'NMR_spectral_proc_software'
loop_
_category_key.name
'_NMR_spectral_proc_software.Software_ID'
'_NMR_spectral_proc_software.Entry_ID'
'_NMR_spectral_proc_software.NMR_spectral_processing_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'NMR_spectral_processing'
stop_
save_
save__NMR_spectral_proc_software.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_NMR_spectral_proc_software.Software_ID'
_item.category_id 'NMR_spectral_proc_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__NMR_spectral_proc_software.Software_label
_item_description.description
;
Pointer to a saveframe of the category software.
;
_item.name '_NMR_spectral_proc_software.Software_label'
_item.category_id 'NMR_spectral_proc_software'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__NMR_spectral_proc_software.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_NMR_spectral_proc_software.Method_ID'
_item.category_id 'NMR_spectral_proc_software'
_item.mandatory_code no
_item_type.code 'int'
save_
save__NMR_spectral_proc_software.Method_label
_item_description.description
;
Pointer to a saveframe of the category method.
;
_item.name '_NMR_spectral_proc_software.Method_label'
_item.category_id 'NMR_spectral_proc_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__NMR_spectral_proc_software.Sf_ID
_item_description.description
;
Pointer to '_NMR_spectral_processing.Sf_ID'
;
_item.name '_NMR_spectral_proc_software.Sf_ID'
_item.category_id 'NMR_spectral_proc_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__NMR_spectral_proc_software.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_NMR_spectral_proc_software.Entry_ID'
_item.category_id 'NMR_spectral_proc_software'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__NMR_spectral_proc_software.NMR_spectral_processing_ID
_item_description.description
;
Pointer to '_NMR_spectral_processing.ID'
;
_item.name '_NMR_spectral_proc_software.NMR_spectral_processing_ID'
_item.category_id 'NMR_spectral_proc_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Spectral_processing_param
_category.description
;
Items in the spectral_processing_param category describe the software parameters used in converting the raw spectral data into the fully processed spectrum.
;
_category.id 'Spectral_processing_param'
loop_
_category_key.name
'_Spectral_processing_param.ID'
'_Spectral_processing_param.Entry_ID'
'_Spectral_processing_param.NMR_spectral_processing_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'NMR_spectral_processing'
stop_
save_
save__Spectral_processing_param.Operation_ID
_item_description.description
;
An integer value that is a unique identifier for the operation within the
save frame.
;
_item.name '_Spectral_processing_param.Operation_ID'
_item.category_id 'Spectral_processing_param'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Spectral_processing_param.Operation_code
_item_description.description
;
A code that describes the spectral processing operation.
;
_item.name '_Spectral_processing_param.Operation_code'
_item.category_id 'Spectral_processing_param'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Spectral_processing_param.Operation_ordinal
_item_description.description
;
An integer value that defines the order in which the operations are carried
out.
;
_item.name '_Spectral_processing_param.Operation_ordinal'
_item.category_id 'Spectral_processing_param'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Spectral_processing_param.Previous_operation_ID
_item_description.description
;
The operation_ID for the operation carried out immediately prior to the
current operation.
;
_item.name '_Spectral_processing_param.Previous_operation_ID'
_item.category_id 'Spectral_processing_param'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Spectral_processing_param.ID
_item_description.description
;
A value that uniquely identifies the NMR spectral processing parameter
in the list.
;
_item.name '_Spectral_processing_param.ID'
_item.category_id 'Spectral_processing_param'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Spectral_processing_param.Processing_dimension_ID
_item_description.description
;
The spectral dimension in which the processing parameter was applied.
;
_item.name '_Spectral_processing_param.Processing_dimension_ID'
_item.category_id 'Spectral_processing_param'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Spectral_processing_param.Name
_item_description.description
;
Name for a NMR spectral processing parameter.
;
_item.name '_Spectral_processing_param.Name'
_item.category_id 'Spectral_processing_param'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
'Exponential factor' ?
'Gaussian factor' ?
'Zero filling' ?
'Lnear prediction' ?
'Processed real points' ?
'Submatrix block size' ?
'Full spectrum width points' ?
'Spectrum offset' ?
'Data type' ?
stop_
save_
save__Spectral_processing_param.Spectral_dim
_item_description.description
;
The number of the spectral dimension where the parameter value is applied.
;
_item.name '_Spectral_processing_param.Spectral_dim'
_item.category_id 'Spectral_processing_param'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Spectral_processing_param.Val
_item_description.description
;
Value for the NMR spectral processing parameter.
;
_item.name '_Spectral_processing_param.Val'
_item.category_id 'Spectral_processing_param'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Spectral_processing_param.Val_units
_item_description.description
;
The units for the paramerter value.
;
_item.name '_Spectral_processing_param.Val_units'
_item.category_id 'Spectral_processing_param'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Spectral_processing_param.Sf_ID
_item_description.description
;
Pointer to '_NMR_spectral_processing.Sf_ID'
;
_item.name '_Spectral_processing_param.Sf_ID'
_item.category_id 'Spectral_processing_param'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Spectral_processing_param.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Spectral_processing_param.Entry_ID'
_item.category_id 'Spectral_processing_param'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Spectral_processing_param.NMR_spectral_processing_ID
_item_description.description
;
Pointer to '_NMR_spectral_processing.ID'
;
_item.name '_Spectral_processing_param.NMR_spectral_processing_ID'
_item.category_id 'Spectral_processing_param'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_MS_expt
_category.description
;
NOT AVAILABLE
;
_category.id 'MS_expt'
loop_
_category_key.name
'_MS_expt.Entry_ID'
'_MS_expt.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'MS_expt'
stop_
save_
save__MS_expt.Sf_category
_item_description.description
;
Category assigned to the information in the saveframe.
;
_item.name '_MS_expt.Sf_category'
_item.category_id 'MS_expt'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__MS_expt.Sf_framecode
_item_description.description
;
A label that uniquely identifies the mass spec experiment from other mass
spec experiments listed in the entry.
;
_item.name '_MS_expt.Sf_framecode'
_item.category_id 'MS_expt'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__MS_expt.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_MS_expt.Entry_ID'
_item.category_id 'MS_expt'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__MS_expt.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_MS_expt.Sf_ID' 'MS_expt' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__MS_expt.ID
_item_description.description
;
Unique identifier for each experiment listed.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_MS_expt.ID' 'MS_expt' yes
'_Experiment.MS_expt_ID' 'Experiment' yes
'_MS_expt_param.MS_expt_ID' 'MS_expt_param' yes
'_MS_expt_software.MS_expt_ID' 'MS_expt_software' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Experiment.MS_expt_ID' '_MS_expt.ID'
'_MS_expt_param.MS_expt_ID' '_MS_expt.ID'
'_MS_expt_software.MS_expt_ID' '_MS_expt.ID'
stop_
_item_type.code 'int'
save_
save__MS_expt.Name
_item_description.description
;
Name for the mass spec experiment.
;
_item.name '_MS_expt.Name'
_item.category_id 'MS_expt'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__MS_expt.Mass_spec_ID
_item_description.description
;
Pointer to '_Mass_spec.ID'
;
_item.name '_MS_expt.Mass_spec_ID'
_item.category_id 'MS_expt'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__MS_expt.Mass_spec_label
_item_description.description
;
Pointer to a saveframe of the category mass_spectrometer.
;
_item.name '_MS_expt.Mass_spec_label'
_item.category_id 'MS_expt'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__MS_expt.Spectrum_type
_item_description.description
;
The type of spectrum produced by the mass spectrometer.
;
_item.name '_MS_expt.Spectrum_type'
_item.category_id 'MS_expt'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
'single scan' ?
composite ?
ramp ?
stop_
save_
save_MS_expt_param
_category.description
;
NOT AVAILABLE
;
_category.id 'MS_expt_param'
loop_
_category_key.name
'_MS_expt_param.ID'
'_MS_expt_param.Entry_ID'
'_MS_expt_param.MS_expt_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'MS_expt'
stop_
save_
save__MS_expt_param.ID
_item_description.description
;
An integer value that uniquely identifies a parameter in the list.
;
_item.name '_MS_expt_param.ID'
_item.category_id 'MS_expt_param'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__MS_expt_param.Type
_item_description.description
;
The type of parameter specified (acquisition or processing).
;
_item.name '_MS_expt_param.Type'
_item.category_id 'MS_expt_param'
_item.mandatory_code no
_item_type.code 'line'
save_
save__MS_expt_param.Name
_item_description.description
;
The name given to the parameter.
;
_item.name '_MS_expt_param.Name'
_item.category_id 'MS_expt_param'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
'ion mode' ?
'flow rate' ?
'flow rate units' ?
'collision energy' ?
'collision energy units' ?
'fragmentation method' ?
'ionization method' ?
'detection method' ?
'mass range minimum' ?
'mass range maximum' ?
'mass reference introduction method' ?
stop_
save_
save__MS_expt_param.Value
_item_description.description
;
The value given to the parameter.
;
_item.name '_MS_expt_param.Value'
_item.category_id 'MS_expt_param'
_item.mandatory_code no
_item_type.code 'line'
save_
save__MS_expt_param.Value_err
_item_description.description
;
The error reported for the parameter if appropriate.
;
_item.name '_MS_expt_param.Value_err'
_item.category_id 'MS_expt_param'
_item.mandatory_code no
_item_type.code 'float'
save_
save__MS_expt_param.Sf_ID
_item_description.description
;
Pointer to '_MS_expt.Sf_ID'
;
_item.name '_MS_expt_param.Sf_ID'
_item.category_id 'MS_expt_param'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__MS_expt_param.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_MS_expt_param.Entry_ID'
_item.category_id 'MS_expt_param'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__MS_expt_param.MS_expt_ID
_item_description.description
;
Pointer to '_MS_expt.ID'
;
_item.name '_MS_expt_param.MS_expt_ID'
_item.category_id 'MS_expt_param'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_MS_expt_software
_category.description
;
NOT AVAILABLE
;
_category.id 'MS_expt_software'
loop_
_category_key.name
'_MS_expt_software.Software_ID'
'_MS_expt_software.Entry_ID'
'_MS_expt_software.MS_expt_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'MS_expt'
stop_
save_
save__MS_expt_software.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_MS_expt_software.Software_ID'
_item.category_id 'MS_expt_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__MS_expt_software.Software_label
_item_description.description
;
Pointer to a saveframe of the category software.
;
_item.name '_MS_expt_software.Software_label'
_item.category_id 'MS_expt_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__MS_expt_software.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_MS_expt_software.Method_ID'
_item.category_id 'MS_expt_software'
_item.mandatory_code no
_item_type.code 'int'
save_
save__MS_expt_software.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_MS_expt_software.Method_label'
_item.category_id 'MS_expt_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__MS_expt_software.Details
_item_description.description
;
A text description of the experiment.
;
_item.name '_MS_expt_software.Details'
_item.category_id 'MS_expt_software'
_item.mandatory_code no
_item_type.code 'text'
save_
save__MS_expt_software.Sf_ID
_item_description.description
;
Pointer to '_MS_expt.Sf_ID'
;
_item.name '_MS_expt_software.Sf_ID'
_item.category_id 'MS_expt_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__MS_expt_software.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_MS_expt_software.Entry_ID'
_item.category_id 'MS_expt_software'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__MS_expt_software.MS_expt_ID
_item_description.description
;
Pointer to '_MS_expt.ID'
;
_item.name '_MS_expt_software.MS_expt_ID'
_item.category_id 'MS_expt_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_FRET_expt
_category.description
;
NOT AVAILABLE
;
_category.id 'FRET_expt'
loop_
_category_key.name
'_FRET_expt.Entry_ID'
'_FRET_expt.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'FRET_expt'
stop_
save_
save__FRET_expt.Sf_category
_item_description.description
;
Category assigned to the information in the saveframe.
;
_item.name '_FRET_expt.Sf_category'
_item.category_id 'FRET_expt'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__FRET_expt.Sf_framecode
_item_description.description
;
A label that uniquely identifies the FRET experiment from other FRET experiments
listed in the entry.
;
_item.name '_FRET_expt.Sf_framecode'
_item.category_id 'FRET_expt'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__FRET_expt.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_FRET_expt.Entry_ID'
_item.category_id 'FRET_expt'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__FRET_expt.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
_item.name '_FRET_expt.Sf_ID'
_item.category_id 'FRET_expt'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__FRET_expt.ID
_item_description.description
;
Unique identifier for each experiment listed.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_FRET_expt.ID' 'FRET_expt' yes
'_Experiment.FRET_expt_ID' 'Experiment' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Experiment.FRET_expt_ID' '_FRET_expt.ID'
stop_
_item_type.code 'int'
save_
save__FRET_expt.Name
_item_description.description
;
Name for the FRET experiment.
;
_item.name '_FRET_expt.Name'
_item.category_id 'FRET_expt'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__FRET_expt.Sample_volume
_item_description.description
;
The volume of the sample used.
;
_item.name '_FRET_expt.Sample_volume'
_item.category_id 'FRET_expt'
_item.mandatory_code no
_item_type.code 'float'
save_
save__FRET_expt.Sample_volume_units
_item_description.description
;
The units of the measure for the volume of the sample.
;
_item.name '_FRET_expt.Sample_volume_units'
_item.category_id 'FRET_expt'
_item.mandatory_code no
_item_type.code 'line'
save_
save__FRET_expt.Fluorescence_instrument_ID
_item_description.description
;
Pointer to '_Fluorescence_instrument.ID'
;
_item.name '_FRET_expt.Fluorescence_instrument_ID'
_item.category_id 'FRET_expt'
_item.mandatory_code no
_item_type.code 'int'
save_
save__FRET_expt.Fluorescence_instrument_label
_item_description.description
;
Pointer to a saveframe of category 'FRET_instrument'.
;
_item.name '_FRET_expt.Fluorescence_instrument_label'
_item.category_id 'FRET_expt'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__FRET_expt.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_FRET_expt.Software_ID'
_item.category_id 'FRET_expt'
_item.mandatory_code no
_item_type.code 'int'
save_
save__FRET_expt.Software_label
_item_description.description
;
Pointer to a saveframe of the category software.
;
_item.name '_FRET_expt.Software_label'
_item.category_id 'FRET_expt'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__FRET_expt.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_FRET_expt.Method_ID'
_item.category_id 'FRET_expt'
_item.mandatory_code no
_item_type.code 'int'
save_
save__FRET_expt.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_FRET_expt.Method_label'
_item.category_id 'FRET_expt'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__FRET_expt.Details
_item_description.description
;
A text description of the experiment.
;
_item.name '_FRET_expt.Details'
_item.category_id 'FRET_expt'
_item.mandatory_code no
_item_type.code 'text'
save_
save_EMR_expt
_category.description
;
NOT AVAILABLE
;
_category.id 'EMR_expt'
loop_
_category_key.name
'_EMR_expt.Entry_ID'
'_EMR_expt.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'EMR_expt'
stop_
save_
save__EMR_expt.Sf_category
_item_description.description
;
Category assigned to the information in the saveframe.
;
_item.name '_EMR_expt.Sf_category'
_item.category_id 'EMR_expt'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__EMR_expt.Sf_framecode
_item_description.description
;
A label that uniquely identifies the EMR experiment from other EMR experiments
listed in the entry.
;
_item.name '_EMR_expt.Sf_framecode'
_item.category_id 'EMR_expt'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__EMR_expt.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_EMR_expt.Entry_ID'
_item.category_id 'EMR_expt'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__EMR_expt.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
_item.name '_EMR_expt.Sf_ID'
_item.category_id 'EMR_expt'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__EMR_expt.ID
_item_description.description
;
Unique identifier for each experiment listed.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_EMR_expt.ID' 'EMR_expt' yes
'_Experiment.EMR_expt_ID' 'Experiment' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Experiment.EMR_expt_ID' '_EMR_expt.ID'
stop_
_item_type.code 'int'
save_
save__EMR_expt.Name
_item_description.description
;
Name for the electron magnetic resonance experiment.
;
_item.name '_EMR_expt.Name'
_item.category_id 'EMR_expt'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__EMR_expt.Sample_volume
_item_description.description
;
The volume of the sample used.
;
_item.name '_EMR_expt.Sample_volume'
_item.category_id 'EMR_expt'
_item.mandatory_code no
_item_type.code 'float'
save_
save__EMR_expt.Sample_volume_units
_item_description.description
;
The units of the measure for the volume of the sample.
;
_item.name '_EMR_expt.Sample_volume_units'
_item.category_id 'EMR_expt'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
ml ?
stop_
save_
save__EMR_expt.EMR_instrument_ID
_item_description.description
;
Pointer to '_EMR_instrument.ID'
;
_item.name '_EMR_expt.EMR_instrument_ID'
_item.category_id 'EMR_expt'
_item.mandatory_code no
_item_type.code 'int'
save_
save__EMR_expt.EMR_instrument_label
_item_description.description
;
Pointer to a saveframe of category 'EMR_instrument'.
;
_item.name '_EMR_expt.EMR_instrument_label'
_item.category_id 'EMR_expt'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__EMR_expt.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_EMR_expt.Software_ID'
_item.category_id 'EMR_expt'
_item.mandatory_code no
_item_type.code 'int'
save_
save__EMR_expt.Software_label
_item_description.description
;
Pointer to a saveframe of the category software.
;
_item.name '_EMR_expt.Software_label'
_item.category_id 'EMR_expt'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__EMR_expt.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_EMR_expt.Method_ID'
_item.category_id 'EMR_expt'
_item.mandatory_code no
_item_type.code 'int'
save_
save__EMR_expt.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_EMR_expt.Method_label'
_item.category_id 'EMR_expt'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__EMR_expt.Details
_item_description.description
;
A text description of the experiment.
;
_item.name '_EMR_expt.Details'
_item.category_id 'EMR_expt'
_item.mandatory_code no
_item_type.code 'text'
save_
save_SAXS_expt
_category.description
;
NOT AVAILABLE
;
_category.id 'SAXS_expt'
loop_
_category_key.name
'_SAXS_expt.Entry_ID'
'_SAXS_expt.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'SAXS_expt'
stop_
save_
save__SAXS_expt.Sf_category
_item_description.description
;
Category assigned to the information in the saveframe.
;
_item.name '_SAXS_expt.Sf_category'
_item.category_id 'SAXS_expt'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__SAXS_expt.Sf_framecode
_item_description.description
;
A label that uniquely identifies the SAXS experiment from other SAXS experiments
listed in the entry.
;
_item.name '_SAXS_expt.Sf_framecode'
_item.category_id 'SAXS_expt'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__SAXS_expt.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_SAXS_expt.Entry_ID'
_item.category_id 'SAXS_expt'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__SAXS_expt.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
_item.name '_SAXS_expt.Sf_ID'
_item.category_id 'SAXS_expt'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__SAXS_expt.ID
_item_description.description
;
Unique identifier for each experiment listed.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_SAXS_expt.ID' 'SAXS_expt' yes
'_Experiment.SAXS_expt_ID' 'Experiment' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Experiment.SAXS_expt_ID' '_SAXS_expt.ID'
stop_
_item_type.code 'int'
save_
save__SAXS_expt.Name
_item_description.description
;
Name for the SAXS experiment.
;
_item.name '_SAXS_expt.Name'
_item.category_id 'SAXS_expt'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__SAXS_expt.Sample_volume
_item_description.description
;
The volume of the sample used.
;
_item.name '_SAXS_expt.Sample_volume'
_item.category_id 'SAXS_expt'
_item.mandatory_code no
_item_type.code 'float'
save_
save__SAXS_expt.Sample_volume_units
_item_description.description
;
The units of the measure for the volume of the sample.
;
_item.name '_SAXS_expt.Sample_volume_units'
_item.category_id 'SAXS_expt'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
ml ?
stop_
save_
save__SAXS_expt.Xray_instrument_ID
_item_description.description
;
Pointer to '_Xray_instrument.ID'
;
_item.name '_SAXS_expt.Xray_instrument_ID'
_item.category_id 'SAXS_expt'
_item.mandatory_code no
_item_type.code 'int'
save_
save__SAXS_expt.Xray_instrument_label
_item_description.description
;
Pointer to a saveframe of category 'Xray_instrument'.
;
_item.name '_SAXS_expt.Xray_instrument_label'
_item.category_id 'SAXS_expt'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__SAXS_expt.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_SAXS_expt.Software_ID'
_item.category_id 'SAXS_expt'
_item.mandatory_code no
_item_type.code 'int'
save_
save__SAXS_expt.Software_label
_item_description.description
;
Pointer to a saveframe of the category software.
;
_item.name '_SAXS_expt.Software_label'
_item.category_id 'SAXS_expt'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__SAXS_expt.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_SAXS_expt.Method_ID'
_item.category_id 'SAXS_expt'
_item.mandatory_code no
_item_type.code 'int'
save_
save__SAXS_expt.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_SAXS_expt.Method_label'
_item.category_id 'SAXS_expt'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__SAXS_expt.Details
_item_description.description
;
A text description of the experiment.
;
_item.name '_SAXS_expt.Details'
_item.category_id 'SAXS_expt'
_item.mandatory_code no
_item_type.code 'text'
save_
save_Computer
_category.description
;
Items in the computer category describe a computer.
;
_category.id 'Computer'
loop_
_category_key.name
'_Computer.Entry_ID'
'_Computer.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'computer'
stop_
save_
save__Computer.Sf_category
_item_description.description
;
Category assigned to the information in the saveframe.
;
_item.name '_Computer.Sf_category'
_item.category_id 'Computer'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Computer.Sf_framecode
_item_description.description
;
A label that uniquely identifies the computer from other computers listed
in the entry.
;
_item.name '_Computer.Sf_framecode'
_item.category_id 'Computer'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Computer.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Computer.Entry_ID'
_item.category_id 'Computer'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Computer.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Computer.Sf_ID' 'Computer' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Computer.ID
_item_description.description
;
A value that uniquely identifies the computer from other computers listed
in the entry.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Computer.ID' 'Computer' yes
'_Method.Computer_ID' 'Method' yes
'_Computer_citation.Computer_ID' 'Computer_citation' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Method.Computer_ID' '_Computer.ID'
'_Computer_citation.Computer_ID' '_Computer.ID'
stop_
_item_type.code 'int'
save_
save__Computer.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Computer.Name'
_item.category_id 'Computer'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Computer.Details
_item_description.description
;
Text information describing the computer.
;
_item.name '_Computer.Details'
_item.category_id 'Computer'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Computer.Manufacturer
_item_description.description
;
Name of the company or other entity that built the Computer.
;
_item.name '_Computer.Manufacturer'
_item.category_id 'Computer'
_item.mandatory_code yes
_item_type.code 'line'
loop_
_item_examples.case
;
Dell
;
stop_
save_
save__Computer.Model
_item_description.description
;
The name or acronym used to describe the model of the computer.
;
_item.name '_Computer.Model'
_item.category_id 'Computer'
_item.mandatory_code yes
_item_type.code 'line'
loop_
_item_examples.case
;
Latitude
;
stop_
save_
save__Computer.Operating_system
_item_description.description
;
The operating system used on the computer.
;
_item.name '_Computer.Operating_system'
_item.category_id 'Computer'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
IRIX ?
UNIX ?
Linux ?
DOS ?
NT ?
'Windows VISTA' ?
'Windows 2000' ?
'Windows XP' ?
stop_
loop_
_item_examples.case
;
Linux
;
stop_
save_
save__Computer.Operating_system_version
_item_description.description
;
Version number or code for the computer operating system used.
;
_item.name '_Computer.Operating_system_version'
_item.category_id 'Computer'
_item.mandatory_code yes
_item_type.code 'line'
loop_
_item_examples.case
;
RedHat 7.2
;
stop_
save_
save__Computer.Hardware_code
_item_description.description
;
Code assigned to the computer by the manufacturer that uniquely identifies
that computer from all others.
;
_item.name '_Computer.Hardware_code'
_item.category_id 'Computer'
_item.mandatory_code no
_item_type.code 'line'
save_
save_Computer_citation
_category.description
;
Items in the computer_citation category provide pointers to the citation category.
;
_category.id 'Computer_citation'
loop_
_category_key.name
'_Computer_citation.Citation_ID'
'_Computer_citation.Entry_ID'
'_Computer_citation.Computer_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'computer'
stop_
save_
save__Computer_citation.Citation_ID
_item_description.description
;
Pointer to '_Citation.ID'
;
_item.name '_Computer_citation.Citation_ID'
_item.category_id 'Computer_citation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Computer_citation.Citation_label
_item_description.description
;
Pointer to a saveframe of the category citation.
;
_item.name '_Computer_citation.Citation_label'
_item.category_id 'Computer_citation'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Computer_citation.Sf_ID
_item_description.description
;
Pointer to '_Computer.Sf_ID'
;
_item.name '_Computer_citation.Sf_ID'
_item.category_id 'Computer_citation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Computer_citation.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Computer_citation.Entry_ID'
_item.category_id 'Computer_citation'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Computer_citation.Computer_ID
_item_description.description
;
Pointer to '_Computer.ID'
;
_item.name '_Computer_citation.Computer_ID'
_item.category_id 'Computer_citation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Chem_shift_reference
_category.description
;
Items in the chem_shift_reference category define a set of chemical shift referencing parameters.
;
_category.id 'Chem_shift_reference'
loop_
_category_key.name
'_Chem_shift_reference.Entry_ID'
'_Chem_shift_reference.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'chem_shift_reference'
stop_
save_
save__Chem_shift_reference.Sf_category
_item_description.description
;
Category assigned to the information in the saveframe.
;
_item.name '_Chem_shift_reference.Sf_category'
_item.category_id 'Chem_shift_reference'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Chem_shift_reference.Sf_framecode
_item_description.description
;
A descriptive label that uniquely identifies this list of chemical shift
referencing parameters used in reporting assigned chemical shifts and other chemical
shift data.
;
_item.name '_Chem_shift_reference.Sf_framecode'
_item.category_id 'Chem_shift_reference'
_item.mandatory_code yes
_item_type.code 'framecode'
_item_default.value 'chemical_shift_reference_1'
save_
save__Chem_shift_reference.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Chem_shift_reference.Entry_ID'
_item.category_id 'Chem_shift_reference'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Chem_shift_reference.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Chem_shift_reference.Sf_ID' 'Chem_shift_reference' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Chem_shift_reference.ID
_item_description.description
;
An integer value that uniquely identifies this saveframe of chemical shift
reference values from other saveframes of this category in an entry.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Chem_shift_reference.ID' 'Chem_shift_reference' yes
'_Chem_shift_ref.Chem_shift_reference_ID' 'Chem_shift_ref' yes
'_Assigned_chem_shift_list.Chem_shift_reference_ID' 'Assigned_chem_shift_list' yes
'_Chem_shifts_calc_type.Chem_shift_reference_ID' 'Chem_shifts_calc_type' yes
'_Chem_shift_perturbation_list.Chem_shift_ref_set_ID' 'Chem_shift_perturbation_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Chem_shift_ref.Chem_shift_reference_ID' '_Chem_shift_reference.ID'
'_Assigned_chem_shift_list.Chem_shift_reference_ID' '_Chem_shift_reference.ID'
'_Chem_shifts_calc_type.Chem_shift_reference_ID' '_Chem_shift_reference.ID'
'_Chem_shift_perturbation_list.Chem_shift_ref_set_ID' '_Chem_shift_reference.ID'
stop_
_item_type.code 'int'
save_
save__Chem_shift_reference.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Chem_shift_reference.Name'
_item.category_id 'Chem_shift_reference'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Chem_shift_reference.Proton_shifts_flag
_item_description.description
;
Please indicate yes or no, if you are depositing 1H chemical shifts.
;
_item.name '_Chem_shift_reference.Proton_shifts_flag'
_item.category_id 'Chem_shift_reference'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag yes
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
no ?
yes ?
'yes with IUPAC referencing' ?
stop_
save_
save__Chem_shift_reference.Carbon_shifts_flag
_item_description.description
;
Please indicate yes or no, if you are depositing 13C chemical shifts.
;
_item.name '_Chem_shift_reference.Carbon_shifts_flag'
_item.category_id 'Chem_shift_reference'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag yes
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
no ?
yes ?
'yes with IUPAC referencing' ?
stop_
save_
save__Chem_shift_reference.Nitrogen_shifts_flag
_item_description.description
;
Please indicate yes or no, if you are depositing 15N chemical shifts.
;
_item.name '_Chem_shift_reference.Nitrogen_shifts_flag'
_item.category_id 'Chem_shift_reference'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag yes
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
no ?
yes ?
'yes with IUPAC referencing' ?
stop_
save_
save__Chem_shift_reference.Phosphorus_shifts_flag
_item_description.description
;
Please indicate yes or no, if you are depositing 31P chemical shifts.
;
_item.name '_Chem_shift_reference.Phosphorus_shifts_flag'
_item.category_id 'Chem_shift_reference'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag yes
_item_type.code 'line'
_item_default.value 'no'
loop_
_item_enumeration.value
_item_enumeration.detail
no ?
yes ?
'yes with IUPAC referencing' ?
stop_
save_
save__Chem_shift_reference.Other_shifts_flag
_item_description.description
;
If you are depositing chemical shifts for a nuclei other than 1H, 13C,
15N, or 31P, select the 'yes' option otherwise select the 'no' option.
;
_item.name '_Chem_shift_reference.Other_shifts_flag'
_item.category_id 'Chem_shift_reference'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
save_
save__Chem_shift_reference.Details
_item_description.description
;
Text providing additional information regarding the reported chemical shift
referencing values or methods.
;
_item.name '_Chem_shift_reference.Details'
_item.category_id 'Chem_shift_reference'
_item.mandatory_code no
_item_type.code 'text'
save_
save_Chem_shift_ref
_category.description
;
Items in the chem_shift_ref category provide the chemical shift referencing values used in assigning the chemical shift positions for peaks in spectral peak lists and assigned atom chemical shifts.
;
_category.id 'Chem_shift_ref'
loop_
_category_key.name
'_Chem_shift_ref.Atom_type'
'_Chem_shift_ref.Atom_isotope_number'
'_Chem_shift_ref.Mol_common_name'
'_Chem_shift_ref.Entry_ID'
'_Chem_shift_ref.Chem_shift_reference_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'chem_shift_reference'
stop_
save_
save__Chem_shift_ref.Atom_type
_item_description.description
;
The value for this tag is a standard IUPAC abbreviation for an element
(i.e., H, C, P, etc).
;
_item.name '_Chem_shift_ref.Atom_type'
_item.category_id 'Chem_shift_ref'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag yes
_item_type.code 'code'
loop_
_item_enumeration.value
_item_enumeration.detail
H ?
C ?
N ?
F ?
P ?
Cd ?
stop_
loop_
_item_examples.case
;
H
;
stop_
save_
save__Chem_shift_ref.Atom_isotope_number
_item_description.description
;
The mass number for the chemical element defined by the tag '_Atom_type'
or any of its related tags.
;
_item.name '_Chem_shift_ref.Atom_isotope_number'
_item.category_id 'Chem_shift_ref'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Chem_shift_ref.Mol_common_name
_item_description.description
;
Common name or abbreviation used in the literature for the molecule used
as a chemical shift reference.
;
_item.name '_Chem_shift_ref.Mol_common_name'
_item.category_id 'Chem_shift_ref'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
DSS 'H; C; and N methyl protons'
TSP 'H; C; and N methyl protons'
water 'H protons'
DMSO 'H methyl protons'
DMSO-d5 'H methyl proton'
DMSO-d6 'H methyl deuterons'
methanol 'H methyl protons'
TMS 'H methyl protons'
acetate 'C methyl carbon'
dioxane 'C methylene carbons'
'ammonium chloride' 'N ammonium nitrogen'
'[15N] ammonium chloride' 'N ammonium nitrogen'
'ammonium hydroxide' 'N ammonium nitrogen'
'ammonium nitrate' 'N ammonium nitrogen'
'[15N] ammonium nitrate' 'N ammonium nitrogen'
'[15N, 15N] ammonium nitrate' 'N ammonium nitrogen'
'ammonium nitrite' 'N ammonium nitrogen'
'ammonium sulfate' 'N ammonium nitrogen'
'[15N] ammonium sulfate' 'N ammonium nitrogen'
'liquid anhydrous ammonia' 'N ammonium nitrogen'
formamide 'N ammonium nitrogen'
'nitric acid' ?
'[15N] nitric acid' 'N nitrogen'
nitromethane 'N nitro group'
'[15N] nitromethane' 'N nitro group'
urea 'N nitrogen'
'phosphoric acid' 'P phosphate'
'phosphoric acid (85%)' 'P phosphate'
TMP 'P phosphate'
'cadmium perchlorate' 'Cd cadmium'
adamantane ?
DMPC ?
HFIP ?
TFA ?
TFE ?
TFE-d2 ?
TMPS ?
TMSPA ?
TSP-d4 ?
TSPA ?
borate ?
glucose ?
hexamethylbenzene ?
'methyl iodide' ?
p-dioxane ?
'sodium acetate' ?
'sodium phosphate' ?
'suberic acid bis' ?
trichlorofluoromethane ?
na ?
stop_
loop_
_item_examples.case
;
DSS
;
stop_
save_
save__Chem_shift_ref.Atom_group
_item_description.description
;
Group of atoms within a molecule whose chemical shift was used as the standard
chemical shift reference for the defined observed nuclei.
;
_item.name '_Chem_shift_ref.Atom_group'
_item.category_id 'Chem_shift_ref'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
'methyl carbon' ?
'methyl carbons' ?
'methyl protons' ?
'methylene protons' ?
nitrogen ?
phosphorus ?
protons ?
stop_
loop_
_item_examples.case
;
'methyl protons'
;
stop_
save_
save__Chem_shift_ref.Concentration_val
_item_description.description
;
Concentration of the chemical shift reference compound in the external
reference sample.
;
_item.name '_Chem_shift_ref.Concentration_val'
_item.category_id 'Chem_shift_ref'
_item.mandatory_code no
_item_type.code 'float'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Chem_shift_ref.Concentration_units
_item_description.description
;
Units for the concentration value for the chemical shift reference compound.
;
_item.name '_Chem_shift_ref.Concentration_units'
_item.category_id 'Chem_shift_ref'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
mM
;
stop_
save_
save__Chem_shift_ref.Solvent
_item_description.description
;
Solvent used for the external reference sample.
;
_item.name '_Chem_shift_ref.Solvent'
_item.category_id 'Chem_shift_ref'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
CHCL3
;
stop_
save_
save__Chem_shift_ref.Rank
_item_description.description
;
The rank of the chemical shift reference. A primary reference is the one
used in reporting the data. A secondary reference would be the compound in the
sample or used as an external reference.
;
_item.name '_Chem_shift_ref.Rank'
_item.category_id 'Chem_shift_ref'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Chem_shift_ref.Chem_shift_units
_item_description.description
;
Units for the chemical shift value assigned to the atoms of the chemical
shift reference.
;
_item.name '_Chem_shift_ref.Chem_shift_units'
_item.category_id 'Chem_shift_ref'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag yes
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
ppm 'parts per million'
Hz Hertz
MHz 'megahertz'
na 'not available'
stop_
loop_
_item_examples.case
;
ppm
;
stop_
save_
save__Chem_shift_ref.Chem_shift_val
_item_description.description
;
Value assigned to the chemical shift of the reference compound.
;
_item.name '_Chem_shift_ref.Chem_shift_val'
_item.category_id 'Chem_shift_ref'
_item.mandatory_code yes
_item_type.code 'float'
loop_
_item_examples.case
;
0
;
stop_
save_
save__Chem_shift_ref.Ref_method
_item_description.description
;
The chemical shift reference may be either internal (the compound is located
in the sample) or external (the compound is in a container external to the sample).
;
_item.name '_Chem_shift_ref.Ref_method'
_item.category_id 'Chem_shift_ref'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag yes
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
internal ?
external ?
na ?
stop_
loop_
_item_examples.case
;
internal
;
stop_
save_
save__Chem_shift_ref.Ref_type
_item_description.description
;
The reference type may be either direct (against a value measured with
a chemical compound) or indirect (calculated from chemical shift ratios).
;
_item.name '_Chem_shift_ref.Ref_type'
_item.category_id 'Chem_shift_ref'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag yes
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
direct ?
indirect ?
stop_
loop_
_item_examples.case
;
direct
;
stop_
save_
save__Chem_shift_ref.Indirect_shift_ratio
_item_description.description
;
The Chi value used in calculating the chemical shift referencing values
for nuclei that are referenced indirectly. The values used should be those recommended
by the IUPAC Taskforce on the deposition of data to the public databases
(Markley, et al. Pure and Appl. Chem. 70, 117-142 (1998).
;
_item.name '_Chem_shift_ref.Indirect_shift_ratio'
_item.category_id 'Chem_shift_ref'
_item.mandatory_code no
_item_type.code 'float'
_item_default.value '1'
loop_
_item_examples.case
;
0.25144953
;
stop_
save_
save__Chem_shift_ref.External_ref_loc
_item_description.description
;
External chemical shift references are defined as either located within
the sample (e.g., as a capillary) or external to the sample and are inserted into
the spectrometer before, after, or both before and after the sample containing
the molecular system studied in the entry.
;
_item.name '_Chem_shift_ref.External_ref_loc'
_item.category_id 'Chem_shift_ref'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
'insert at center of experimental sample tube' ?
'insert at outer edge of experimental sample tube' ?
'insert at center of a separate sample tube' ?
'insert at outer edge of a separate sample tube' ?
'separate tube (no insert) similar to the experimental sample tube' ?
'separate tube (no insert) not similar to the experimental sample tube' ?
other ?
stop_
loop_
_item_examples.case
;
insert at center of experimental sample tube
;
stop_
save_
save__Chem_shift_ref.External_ref_sample_geometry
_item_description.description
;
The geometrical shape of the external reference sample.
;
_item.name '_Chem_shift_ref.External_ref_sample_geometry'
_item.category_id 'Chem_shift_ref'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
cylindrical ?
spherical ?
other ?
stop_
loop_
_item_examples.case
;
spherical; cylindrical; etc.
;
stop_
save_
save__Chem_shift_ref.External_ref_axis
_item_description.description
;
The axis of the external chemical shift reference sample relative to the
static field (Bo) of the spectrometer.
;
_item.name '_Chem_shift_ref.External_ref_axis'
_item.category_id 'Chem_shift_ref'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
parallel ?
perpendicular ?
'magic angle' ?
na ?
stop_
loop_
_item_examples.case
;
parallel; perpendicular
;
stop_
save_
save__Chem_shift_ref.Indirect_shift_ratio_cit_ID
_item_description.description
;
Pointer to '_Citation.ID'
;
_item.name '_Chem_shift_ref.Indirect_shift_ratio_cit_ID'
_item.category_id 'Chem_shift_ref'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Chem_shift_ref.Indirect_shift_ratio_cit_label
_item_description.description
;
Pointer to a saveframe of the category citation.
;
_item.name '_Chem_shift_ref.Indirect_shift_ratio_cit_label'
_item.category_id 'Chem_shift_ref'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Chem_shift_ref.Ref_correction_type
_item_description.description
;
If a correction value is applied to calculate the reported chemical shifts
the source of the correction (pH; temperature; etc.).
;
_item.name '_Chem_shift_ref.Ref_correction_type'
_item.category_id 'Chem_shift_ref'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
temperature
;
stop_
save_
save__Chem_shift_ref.Correction_val
_item_description.description
;
An uniform correction value that was applied because of an extenuating
circumstance such as data collection at an unusual temperature.
;
_item.name '_Chem_shift_ref.Correction_val'
_item.category_id 'Chem_shift_ref'
_item.mandatory_code no
_item_type.code 'float'
loop_
_item_examples.case
;
0.1
;
stop_
save_
save__Chem_shift_ref.Correction_val_cit_ID
_item_description.description
;
Pointer to '_Citation.ID'
;
_item.name '_Chem_shift_ref.Correction_val_cit_ID'
_item.category_id 'Chem_shift_ref'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Chem_shift_ref.Correction_val_cit_label
_item_description.description
;
Pointer to a saveframe of the category citation.
;
_item.name '_Chem_shift_ref.Correction_val_cit_label'
_item.category_id 'Chem_shift_ref'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Chem_shift_ref.Sf_ID
_item_description.description
;
Pointer to '_Chem_shift_reference.Sf_ID'
;
_item.name '_Chem_shift_ref.Sf_ID'
_item.category_id 'Chem_shift_ref'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Chem_shift_ref.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Chem_shift_ref.Entry_ID'
_item.category_id 'Chem_shift_ref'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Chem_shift_ref.Chem_shift_reference_ID
_item_description.description
;
Pointer to '_Chem_shift_reference.ID'
;
_item.name '_Chem_shift_ref.Chem_shift_reference_ID'
_item.category_id 'Chem_shift_ref'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Assigned_chem_shift_list
_category.description
;
Items in the assigned_chem_shift_list category provide information about a list of reported assigned chemical shift values.
;
_category.id 'Assigned_chem_shift_list'
loop_
_category_key.name
'_Assigned_chem_shift_list.Entry_ID'
'_Assigned_chem_shift_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'assigned_chemical_shifts'
stop_
save_
save__Assigned_chem_shift_list.Sf_category
_item_description.description
;
Category assigned to the information in the saveframe.
;
_item.name '_Assigned_chem_shift_list.Sf_category'
_item.category_id 'Assigned_chem_shift_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Assigned_chem_shift_list.Sf_framecode
_item_description.description
;
A descriptive label that uniquely identifies this list of reported assigned
chemical shifts.
;
_item.name '_Assigned_chem_shift_list.Sf_framecode'
_item.category_id 'Assigned_chem_shift_list'
_item.mandatory_code yes
_item_type.code 'framecode'
_item_default.value 'assigned_chem_shift_list_1'
save_
save__Assigned_chem_shift_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Assigned_chem_shift_list.Entry_ID'
_item.category_id 'Assigned_chem_shift_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Assigned_chem_shift_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Assigned_chem_shift_list.Sf_ID' 'Assigned_chem_shift_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Assigned_chem_shift_list.ID
_item_description.description
;
An integer value that uniquely identifies this saveframe of assigned chemical
shifts from other saveframes of this category in an entry.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Assigned_chem_shift_list.ID' 'Assigned_chem_shift_list' yes
'_Chem_shift_experiment.Assigned_chem_shift_list_ID' 'Chem_shift_experiment' yes
'_Systematic_chem_shift_offset.Assigned_chem_shift_list_ID' 'Systematic_chem_shift_offset' yes
'_Chem_shift_software.Assigned_chem_shift_list_ID' 'Chem_shift_software' yes
'_Atom_chem_shift.Assigned_chem_shift_list_ID' 'Atom_chem_shift' yes
'_Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID' 'Ambiguous_atom_chem_shift' yes
'_Spectral_peak_list.Assigned_chem_shift_list_ID' 'Spectral_peak_list' yes
'_Assigned_peak_chem_shift.Assigned_chem_shift_list_ID' 'Assigned_peak_chem_shift' yes
'_Assigned_spectral_transition.Assigned_chem_shift_list_ID' 'Assigned_spectral_transition' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Chem_shift_experiment.Assigned_chem_shift_list_ID' '_Assigned_chem_shift_list.ID'
'_Systematic_chem_shift_offset.Assigned_chem_shift_list_ID' '_Assigned_chem_shift_list.ID'
'_Chem_shift_software.Assigned_chem_shift_list_ID' '_Assigned_chem_shift_list.ID'
'_Atom_chem_shift.Assigned_chem_shift_list_ID' '_Assigned_chem_shift_list.ID'
'_Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID' '_Assigned_chem_shift_list.ID'
'_Spectral_peak_list.Assigned_chem_shift_list_ID' '_Assigned_chem_shift_list.ID'
'_Assigned_peak_chem_shift.Assigned_chem_shift_list_ID' '_Assigned_chem_shift_list.ID'
'_Assigned_spectral_transition.Assigned_chem_shift_list_ID' '_Assigned_chem_shift_list.ID'
stop_
_item_type.code 'int'
save_
save__Assigned_chem_shift_list.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Assigned_chem_shift_list.Name'
_item.category_id 'Assigned_chem_shift_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Assigned_chem_shift_list.Data_file_name
_item_description.description
;
The name of the file submitted with this depostion that contains the quantitative
data for this saveframe.
;
_item.name '_Assigned_chem_shift_list.Data_file_name'
_item.category_id 'Assigned_chem_shift_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Assigned_chem_shift_list.Sample_condition_list_ID
_item_description.description
;
Pointer to '_Sample_condition_list.ID'
;
_item.name '_Assigned_chem_shift_list.Sample_condition_list_ID'
_item.category_id 'Assigned_chem_shift_list'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Assigned_chem_shift_list.Sample_condition_list_label
_item_description.description
;
Pointer to a saveframe of category sample_conditions.
;
_item.name '_Assigned_chem_shift_list.Sample_condition_list_label'
_item.category_id 'Assigned_chem_shift_list'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Assigned_chem_shift_list.Chem_shift_reference_ID
_item_description.description
;
Pointer to '_Chem_shift_reference.ID'
;
_item.name '_Assigned_chem_shift_list.Chem_shift_reference_ID'
_item.category_id 'Assigned_chem_shift_list'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Assigned_chem_shift_list.Chem_shift_reference_label
_item_description.description
;
Pointer to a saveframe of category chem_shift_reference.
;
_item.name '_Assigned_chem_shift_list.Chem_shift_reference_label'
_item.category_id 'Assigned_chem_shift_list'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Assigned_chem_shift_list.Chem_shift_1H_err
_item_description.description
;
The value assigned as the error for all 1H chemical shifts reported in
the saveframe. The value reported for this tag will be inserted during annotation
into the assigned chemical shift error column in the table of assigned chemical
shifts.
;
_item.name '_Assigned_chem_shift_list.Chem_shift_1H_err'
_item.category_id 'Assigned_chem_shift_list'
_item.mandatory_code no
_item_type.code 'float'
loop_
_item_examples.case
;
0.01
;
stop_
save_
save__Assigned_chem_shift_list.Chem_shift_13C_err
_item_description.description
;
The value assigned as the error for all 13C chemical shifts reported in
the saveframe. The value reported for this tag will be inserted during annotation
into the assigned chemical shift error column in the table of assigned chemical
shifts.
;
_item.name '_Assigned_chem_shift_list.Chem_shift_13C_err'
_item.category_id 'Assigned_chem_shift_list'
_item.mandatory_code no
_item_type.code 'float'
loop_
_item_examples.case
;
0.1
;
stop_
save_
save__Assigned_chem_shift_list.Chem_shift_15N_err
_item_description.description
;
The value assigned as the error for all 15N chemical shifts reported in
the saveframe. The value reported for this tag will be inserted during annotation
into the assigned chemical shift error column in the table of assigned chemical
shifts.
;
_item.name '_Assigned_chem_shift_list.Chem_shift_15N_err'
_item.category_id 'Assigned_chem_shift_list'
_item.mandatory_code no
_item_type.code 'float'
loop_
_item_examples.case
;
0.2
;
stop_
save_
save__Assigned_chem_shift_list.Chem_shift_31P_err
_item_description.description
;
The value assigned as the error for all 31P chemical shifts reported in
the saveframe. The value reported for this tag will be inserted during annotation
into the assigned chemical shift error column in the table of assigned chemical
shifts.
;
_item.name '_Assigned_chem_shift_list.Chem_shift_31P_err'
_item.category_id 'Assigned_chem_shift_list'
_item.mandatory_code no
_item_type.code 'float'
loop_
_item_examples.case
;
0.1
;
stop_
save_
save__Assigned_chem_shift_list.Chem_shift_2H_err
_item_description.description
;
The value assigned as the error for all 2H chemical shifts reported in
the saveframe. The value reported for this tag will be inserted during annotation
into the assigned chemical shift error column in the table of assigned chemical
shifts.
;
_item.name '_Assigned_chem_shift_list.Chem_shift_2H_err'
_item.category_id 'Assigned_chem_shift_list'
_item.mandatory_code no
_item_type.code 'float'
loop_
_item_examples.case
;
0.01
;
stop_
save_
save__Assigned_chem_shift_list.Chem_shift_19F_err
_item_description.description
;
The value assigned as the error for all 19F chemical shifts reported in
the saveframe. The value reported for this tag will be inserted during annotation
into the assigned chemical shift error column in the table of assigned chemical
shifts.
;
_item.name '_Assigned_chem_shift_list.Chem_shift_19F_err'
_item.category_id 'Assigned_chem_shift_list'
_item.mandatory_code no
_item_type.code 'float'
loop_
_item_examples.case
;
0.01
;
stop_
save_
save__Assigned_chem_shift_list.Error_derivation_method
_item_description.description
;
Method used to derive the estimated error in the reported chemical shifts.
;
_item.name '_Assigned_chem_shift_list.Error_derivation_method'
_item.category_id 'Assigned_chem_shift_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Assigned_chem_shift_list.Details
_item_description.description
;
Text describing the reported assigned chemical shifts.
;
_item.name '_Assigned_chem_shift_list.Details'
_item.category_id 'Assigned_chem_shift_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Assigned_chem_shift_list.Text_data_format
_item_description.description
;
The name of the data format used to represent the assigned chemical shifts
as ASCII text in the 'Assigned_chem_shift_list.Text_data' tag.
;
_item.name '_Assigned_chem_shift_list.Text_data_format'
_item.category_id 'Assigned_chem_shift_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Assigned_chem_shift_list.Text_data
_item_description.description
;
A set of assigned chemical shift data in a format as ASCII text.
;
_item.name '_Assigned_chem_shift_list.Text_data'
_item.category_id 'Assigned_chem_shift_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save_Chem_shift_experiment
_category.description
;
Items in the chem_shift_experiment category provide pointers to the NMR experiments and samples used to collect the data for a set of reported assigned chemical shifts.
;
_category.id 'Chem_shift_experiment'
loop_
_category_key.name
'_Chem_shift_experiment.Experiment_ID'
'_Chem_shift_experiment.Entry_ID'
'_Chem_shift_experiment.Assigned_chem_shift_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'assigned_chemical_shifts'
stop_
save_
save__Chem_shift_experiment.Experiment_ID
_item_description.description
;
Pointer to '_Experiment.ID'
;
_item.name '_Chem_shift_experiment.Experiment_ID'
_item.category_id 'Chem_shift_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Chem_shift_experiment.Experiment_name
_item_description.description
;
The name of an experiment used to determine the data reported.
;
_item.name '_Chem_shift_experiment.Experiment_name'
_item.category_id 'Chem_shift_experiment'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Chem_shift_experiment.Sample_ID
_item_description.description
;
Pointer to '_Sample.ID'
;
_item.name '_Chem_shift_experiment.Sample_ID'
_item.category_id 'Chem_shift_experiment'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Chem_shift_experiment.Sample_label
_item_description.description
;
Pointer to a saveframe of category sample.
;
_item.name '_Chem_shift_experiment.Sample_label'
_item.category_id 'Chem_shift_experiment'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Chem_shift_experiment.Sample_state
_item_description.description
;
Physical state of the sample either anisotropic or isotropic.
;
_item.name '_Chem_shift_experiment.Sample_state'
_item.category_id 'Chem_shift_experiment'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
isotropic ?
anisotropic ?
stop_
save_
save__Chem_shift_experiment.Sf_ID
_item_description.description
;
Pointer to '_Assigned_chem_shift_list.Sf_ID'
;
_item.name '_Chem_shift_experiment.Sf_ID'
_item.category_id 'Chem_shift_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Chem_shift_experiment.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Chem_shift_experiment.Entry_ID'
_item.category_id 'Chem_shift_experiment'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Chem_shift_experiment.Assigned_chem_shift_list_ID
_item_description.description
;
Pointer to '_Assigned_chem_shift_list.ID'
;
_item.name '_Chem_shift_experiment.Assigned_chem_shift_list_ID'
_item.category_id 'Chem_shift_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Systematic_chem_shift_offset
_category.description
;
Items in the systematic_chem_shift_offset category define chemical shift offsets that systematically affect all chemical shifts in a set of assigned chemical shifts for specific nuclei.
;
_category.id 'Systematic_chem_shift_offset'
loop_
_category_key.name
'_Systematic_chem_shift_offset.Type'
'_Systematic_chem_shift_offset.Entry_ID'
'_Systematic_chem_shift_offset.Assigned_chem_shift_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'assigned_chemical_shifts'
stop_
save_
save__Systematic_chem_shift_offset.Type
_item_description.description
;
The kind of chemical shift offset that should be applied to all chemical
shifts observed for a specific type of atom.
;
_item.name '_Systematic_chem_shift_offset.Type'
_item.category_id 'Systematic_chem_shift_offset'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
'TROSY offset' ?
'2H isotope effect' ?
'13C isotope effect' ?
'15N isotope effect' ?
'SAIL isotope labeling' ?
'spectrometer error' ?
na ?
stop_
loop_
_item_examples.case
;
TROSY effect
;
stop_
save_
save__Systematic_chem_shift_offset.Atom_type
_item_description.description
;
The kind of atom to which the chemical shift offset value applies.
;
_item.name '_Systematic_chem_shift_offset.Atom_type'
_item.category_id 'Systematic_chem_shift_offset'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
'amide protons' ?
'amide nitrogens' ?
'all nitrogen bonded protons' ?
'all nitrogens' ?
'all 1H' ?
'all 13C' ?
'all 15N' ?
'all 19F' ?
'all 31P' ?
'backbone CA' ?
'backbone CB' ?
na ?
stop_
loop_
_item_examples.case
;
amide nitrogens
;
stop_
save_
save__Systematic_chem_shift_offset.Atom_isotope_number
_item_description.description
;
Mass number for the atom defined by the '.Atom_type' tag with a systematic
chemical shift offset.
;
_item.name '_Systematic_chem_shift_offset.Atom_isotope_number'
_item.category_id 'Systematic_chem_shift_offset'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Systematic_chem_shift_offset.Val
_item_description.description
;
Chemical shift value that has been applied to all of the reported chemical
shifts to bring their values in line with values expected to be observed for
the chemical shift referencing that was used.
;
_item.name '_Systematic_chem_shift_offset.Val'
_item.category_id 'Systematic_chem_shift_offset'
_item.mandatory_code yes
_item_type.code 'float'
loop_
_item_examples.case
;
0.75
;
stop_
save_
save__Systematic_chem_shift_offset.Val_err
_item_description.description
;
Error in the reported chemical shift offset value used.
;
_item.name '_Systematic_chem_shift_offset.Val_err'
_item.category_id 'Systematic_chem_shift_offset'
_item.mandatory_code no
_item_type.code 'float'
loop_
_item_examples.case
;
0.0067
;
stop_
save_
save__Systematic_chem_shift_offset.Sf_ID
_item_description.description
;
Pointer to '_Assigned_chem_shift_list.Sf_ID'
;
_item.name '_Systematic_chem_shift_offset.Sf_ID'
_item.category_id 'Systematic_chem_shift_offset'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Systematic_chem_shift_offset.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Systematic_chem_shift_offset.Entry_ID'
_item.category_id 'Systematic_chem_shift_offset'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Systematic_chem_shift_offset.Assigned_chem_shift_list_ID
_item_description.description
;
Pointer to '_Assigned_chem_shift_list.ID'
;
_item.name '_Systematic_chem_shift_offset.Assigned_chem_shift_list_ID'
_item.category_id 'Systematic_chem_shift_offset'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Chem_shift_software
_category.description
;
Items in the chem_shift_software category provide pointers to the software category and methods category.
;
_category.id 'Chem_shift_software'
loop_
_category_key.name
'_Chem_shift_software.Software_ID'
'_Chem_shift_software.Entry_ID'
'_Chem_shift_software.Assigned_chem_shift_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'assigned_chemical_shifts'
stop_
save_
save__Chem_shift_software.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_Chem_shift_software.Software_ID'
_item.category_id 'Chem_shift_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Chem_shift_software.Software_label
_item_description.description
;
Pointer to a saveframe of category software.
;
_item.name '_Chem_shift_software.Software_label'
_item.category_id 'Chem_shift_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Chem_shift_software.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_Chem_shift_software.Method_ID'
_item.category_id 'Chem_shift_software'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Chem_shift_software.Method_label
_item_description.description
;
Pointer to a saveframe of category method.
;
_item.name '_Chem_shift_software.Method_label'
_item.category_id 'Chem_shift_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Chem_shift_software.Sf_ID
_item_description.description
;
Pointer to '_Assigned_chem_shift_list.Sf_ID'
;
_item.name '_Chem_shift_software.Sf_ID'
_item.category_id 'Chem_shift_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Chem_shift_software.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Chem_shift_software.Entry_ID'
_item.category_id 'Chem_shift_software'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Chem_shift_software.Assigned_chem_shift_list_ID
_item_description.description
;
Pointer to '_Assigned_chem_shift_list.ID'
;
_item.name '_Chem_shift_software.Assigned_chem_shift_list_ID'
_item.category_id 'Chem_shift_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Atom_chem_shift
_category.description
;
Items in the atom_chem_shift category describe the chemical shift values assigned to specific atoms in a molecular assembly.
;
_category.id 'Atom_chem_shift'
loop_
_category_key.name
'_Atom_chem_shift.ID'
'_Atom_chem_shift.Entry_ID'
'_Atom_chem_shift.Assigned_chem_shift_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'assigned_chemical_shifts'
stop_
save_
save__Atom_chem_shift.ID
_item_description.description
;
An integer value that is a unique identifier for the assigned chemical
shift value.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Atom_chem_shift.ID' 'Atom_chem_shift' yes
'_Ambiguous_atom_chem_shift.Atom_chem_shift_ID' 'Ambiguous_atom_chem_shift' yes
'_Assigned_peak_chem_shift.Atom_chem_shift_ID' 'Assigned_peak_chem_shift' yes
'_Assigned_spectral_transition.Atom_chem_shift_ID' 'Assigned_spectral_transition' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Ambiguous_atom_chem_shift.Atom_chem_shift_ID' '_Atom_chem_shift.ID'
'_Assigned_peak_chem_shift.Atom_chem_shift_ID' '_Atom_chem_shift.ID'
'_Assigned_spectral_transition.Atom_chem_shift_ID' '_Atom_chem_shift.ID'
stop_
_item_type.code 'int'
save_
save__Atom_chem_shift.Assembly_atom_ID
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Atom_chem_shift.Assembly_atom_ID'
_item.category_id 'Atom_chem_shift'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Atom_chem_shift.Entity_assembly_ID
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Atom_chem_shift.Entity_assembly_ID'
_item.category_id 'Atom_chem_shift'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Atom_chem_shift.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Atom_chem_shift.Entity_ID'
_item.category_id 'Atom_chem_shift'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Atom_chem_shift.Comp_index_ID
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Atom_chem_shift.Comp_index_ID'
_item.category_id 'Atom_chem_shift'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Atom_chem_shift.Seq_ID
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Atom_chem_shift.Seq_ID'
_item.category_id 'Atom_chem_shift'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Atom_chem_shift.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Atom_chem_shift.Comp_ID'
_item.category_id 'Atom_chem_shift'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Atom_chem_shift.Atom_ID
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Atom_chem_shift.Atom_ID'
_item.category_id 'Atom_chem_shift'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Atom_chem_shift.Atom_type
_item_description.description
;
The value for this tag is a standard IUPAC abbreviation for an element
(i.e., H, C, P, etc).
;
_item.name '_Atom_chem_shift.Atom_type'
_item.category_id 'Atom_chem_shift'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Atom_chem_shift.Atom_isotope_number
_item_description.description
;
The mass number for the chemical element defined by the tag '_Atom_type'
or any of its related tags.
;
_item.name '_Atom_chem_shift.Atom_isotope_number'
_item.category_id 'Atom_chem_shift'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Atom_chem_shift.Val
_item_description.description
;
Assigned chemical shift value
;
_item.name '_Atom_chem_shift.Val'
_item.category_id 'Atom_chem_shift'
_item.mandatory_code yes
_item_type.code 'float'
save_
save__Atom_chem_shift.Val_err
_item_description.description
;
Estimated or measured error in the assigned chemical shift value.
;
_item.name '_Atom_chem_shift.Val_err'
_item.category_id 'Atom_chem_shift'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Atom_chem_shift.Assign_fig_of_merit
_item_description.description
;
Figure of merit for the assignment of the atom to the reported chemical
shift value.
;
_item.name '_Atom_chem_shift.Assign_fig_of_merit'
_item.category_id 'Atom_chem_shift'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Atom_chem_shift.Ambiguity_code
_item_description.description
;
Ambiguity codes are used to define chemical shifts that have not been assigned
to specific atoms in the molecule studied. Ambiguity in chemical shifts
may exist at several different levels, stereospecific ambiguity, intra and inter
residue ambiguities, etc.
;
_item.name '_Atom_chem_shift.Ambiguity_code'
_item.category_id 'Atom_chem_shift'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag yes
_item_type.code 'int'
loop_
_item_enumeration.value
_item_enumeration.detail
1 ?
2 ?
3 ?
4 ?
5 ?
6 ?
9 ?
stop_
save_
save__Atom_chem_shift.Ambiguity_set_ID
_item_description.description
;
The ambiguity_set_ID defines those chemical shifts with ambiguity codes
of 4, 5, or 6 that form a known set of related chemical shift assignments.
;
_item.name '_Atom_chem_shift.Ambiguity_set_ID'
_item.category_id 'Atom_chem_shift'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Atom_chem_shift.Occupancy
_item_description.description
;
Where multiple chemical shift values are assigned to the same atom, the
estimated percent of the molecules with the assigned chemical shift.
;
_item.name '_Atom_chem_shift.Occupancy'
_item.category_id 'Atom_chem_shift'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Atom_chem_shift.Resonance_ID
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_Atom_chem_shift.Resonance_ID'
_item.category_id 'Atom_chem_shift'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Atom_chem_shift.Auth_entity_assembly_ID
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_Atom_chem_shift.Auth_entity_assembly_ID'
_item.category_id 'Atom_chem_shift'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Atom_chem_shift.Auth_asym_ID
_item_description.description
;
An alternative identifier for _atom_site.label_asym_ID that may be provided
by an author in order to match the identification used in the publication that
describes the structure.
;
_item.name '_Atom_chem_shift.Auth_asym_ID'
_item.category_id 'Atom_chem_shift'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
A
;
stop_
save_
save__Atom_chem_shift.Auth_seq_ID
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Atom_chem_shift.Auth_seq_ID'
_item.category_id 'Atom_chem_shift'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__Atom_chem_shift.Auth_comp_ID
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Atom_chem_shift.Auth_comp_ID'
_item.category_id 'Atom_chem_shift'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__Atom_chem_shift.Auth_atom_ID
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Atom_chem_shift.Auth_atom_ID'
_item.category_id 'Atom_chem_shift'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__Atom_chem_shift.PDB_record_ID
_item_description.description
;
The value is an integer that identifies a record in the atom_site list.
This is a place holder for the atom record number extracted from a PDB formatted file.
;
_item.name '_Atom_chem_shift.PDB_record_ID'
_item.category_id 'Atom_chem_shift'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
14034
;
stop_
save_
save__Atom_chem_shift.PDB_model_num
_item_description.description
;
PDB model number.
;
_item.name '_Atom_chem_shift.PDB_model_num'
_item.category_id 'Atom_chem_shift'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Atom_chem_shift.PDB_strand_ID
_item_description.description
;
PDB strand id.
;
_item.name '_Atom_chem_shift.PDB_strand_ID'
_item.category_id 'Atom_chem_shift'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
A
;
stop_
save_
save__Atom_chem_shift.PDB_ins_code
_item_description.description
;
PDB insertion code.
;
_item.name '_Atom_chem_shift.PDB_ins_code'
_item.category_id 'Atom_chem_shift'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Atom_chem_shift.PDB_residue_no
_item_description.description
;
PDB residue number.
;
_item.name '_Atom_chem_shift.PDB_residue_no'
_item.category_id 'Atom_chem_shift'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
6
;
stop_
save_
save__Atom_chem_shift.PDB_residue_name
_item_description.description
;
PDB residue name.
;
_item.name '_Atom_chem_shift.PDB_residue_name'
_item.category_id 'Atom_chem_shift'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
TYR
;
stop_
save_
save__Atom_chem_shift.PDB_atom_name
_item_description.description
;
PDB atom name.
;
_item.name '_Atom_chem_shift.PDB_atom_name'
_item.category_id 'Atom_chem_shift'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
CD1
;
stop_
save_
save__Atom_chem_shift.Original_PDB_strand_ID
_item_description.description
;
PDB strand id.
;
_item.name '_Atom_chem_shift.Original_PDB_strand_ID'
_item.category_id 'Atom_chem_shift'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
A
;
stop_
save_
save__Atom_chem_shift.Original_PDB_residue_no
_item_description.description
;
PDB residue number.
;
_item.name '_Atom_chem_shift.Original_PDB_residue_no'
_item.category_id 'Atom_chem_shift'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
6
;
stop_
save_
save__Atom_chem_shift.Original_PDB_residue_name
_item_description.description
;
PDB residue name.
;
_item.name '_Atom_chem_shift.Original_PDB_residue_name'
_item.category_id 'Atom_chem_shift'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
TYR
;
stop_
save_
save__Atom_chem_shift.Original_PDB_atom_name
_item_description.description
;
PDB atom name.
;
_item.name '_Atom_chem_shift.Original_PDB_atom_name'
_item.category_id 'Atom_chem_shift'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
CD1
;
stop_
save_
save__Atom_chem_shift.Details
_item_description.description
;
Text information regarding the chemical shift assignment.
;
_item.name '_Atom_chem_shift.Details'
_item.category_id 'Atom_chem_shift'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Atom_chem_shift.Sf_ID
_item_description.description
;
Pointer to '_Assigned_chem_shift_list.Sf_ID'
;
_item.name '_Atom_chem_shift.Sf_ID'
_item.category_id 'Atom_chem_shift'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Atom_chem_shift.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Atom_chem_shift.Entry_ID'
_item.category_id 'Atom_chem_shift'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Atom_chem_shift.Assigned_chem_shift_list_ID
_item_description.description
;
Pointer to '_Assigned_chem_shift_list.ID'
;
_item.name '_Atom_chem_shift.Assigned_chem_shift_list_ID'
_item.category_id 'Atom_chem_shift'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Ambiguous_atom_chem_shift
_category.description
;
Items in the ambiguous_atom_chem_shift category define how ambiguous assigned chemical shifts from the atom_chem_shift category should be grouped.
;
_category.id 'Ambiguous_atom_chem_shift'
loop_
_category_key.name
'_Ambiguous_atom_chem_shift.Atom_chem_shift_ID'
'_Ambiguous_atom_chem_shift.Entry_ID'
'_Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'assigned_chemical_shifts'
stop_
save_
save__Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID
_item_description.description
;
An integer value that defines a set of chemical shifts that form a mutually
ambiguous group. For ambiguity codes of 4 or 5, various combinations of assigned
chemical shifts may form sets where the chemical shift assignments are not
specifically known, but it is known that the chemical shifts belong to one atom
in the set.
;
_item.name '_Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID'
_item.category_id 'Ambiguous_atom_chem_shift'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Ambiguous_atom_chem_shift.Atom_chem_shift_ID
_item_description.description
;
Pointer to '_Atom_chem_shift.ID'
;
_item.name '_Ambiguous_atom_chem_shift.Atom_chem_shift_ID'
_item.category_id 'Ambiguous_atom_chem_shift'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Ambiguous_atom_chem_shift.Sf_ID
_item_description.description
;
Pointer to '_Assigned_chem_shift_list.Sf_ID'
;
_item.name '_Ambiguous_atom_chem_shift.Sf_ID'
_item.category_id 'Ambiguous_atom_chem_shift'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Ambiguous_atom_chem_shift.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Ambiguous_atom_chem_shift.Entry_ID'
_item.category_id 'Ambiguous_atom_chem_shift'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID
_item_description.description
;
Pointer to '_Assigned_chem_shift_list.ID'
;
_item.name '_Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID'
_item.category_id 'Ambiguous_atom_chem_shift'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Chem_shifts_calc_type
_category.description
;
Items in the chem_shifts_calc_type category provide information about type of calculation used to derive a set of theoretical chemical shift values.
;
_category.id 'Chem_shifts_calc_type'
loop_
_category_key.name
'_Chem_shifts_calc_type.Entry_ID'
'_Chem_shifts_calc_type.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'chem_shifts_calc_type'
stop_
save_
save__Chem_shifts_calc_type.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_Chem_shifts_calc_type.Sf_category'
_item.category_id 'Chem_shifts_calc_type'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Chem_shifts_calc_type.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_Chem_shifts_calc_type.Sf_framecode'
_item.category_id 'Chem_shifts_calc_type'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Chem_shifts_calc_type.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Chem_shifts_calc_type.Entry_ID'
_item.category_id 'Chem_shifts_calc_type'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Chem_shifts_calc_type.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Chem_shifts_calc_type.Sf_ID' 'Chem_shifts_calc_type' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Chem_shifts_calc_type.ID
_item_description.description
;
Unique identifier for the type of theoretical chemical shift calculation
that was carried out.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Chem_shifts_calc_type.ID' 'Chem_shifts_calc_type' yes
'_Chem_shifts_calc_software.Chem_shifts_calc_type_ID' 'Chem_shifts_calc_software' yes
'_Theoretical_chem_shift_list.Chem_shifts_calc_type_ID' 'Theoretical_chem_shift_list' yes
'_Tensor.Calc_type_ID' 'Tensor' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Chem_shifts_calc_software.Chem_shifts_calc_type_ID' '_Chem_shifts_calc_type.ID'
'_Theoretical_chem_shift_list.Chem_shifts_calc_type_ID' '_Chem_shifts_calc_type.ID'
'_Tensor.Calc_type_ID' '_Chem_shifts_calc_type.ID'
stop_
_item_type.code 'int'
save_
save__Chem_shifts_calc_type.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Chem_shifts_calc_type.Name'
_item.category_id 'Chem_shifts_calc_type'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Chem_shifts_calc_type.Calculation_level
_item_description.description
;
The level of theory applied in calculating theoretical chemical shifts
or chemical shift tensors (not shielding tensors).
;
_item.name '_Chem_shifts_calc_type.Calculation_level'
_item.category_id 'Chem_shifts_calc_type'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
empirical ?
'ab initio' ?
semi-empirical ?
stop_
loop_
_item_examples.case
;
empirical; ab initio; semi-empirical
;
stop_
save_
save__Chem_shifts_calc_type.Quantum_mechanical_method
_item_description.description
;
The method used to calculate the chemical shifts or chemical shift tensors
(not shielding tensors).
;
_item.name '_Chem_shifts_calc_type.Quantum_mechanical_method'
_item.category_id 'Chem_shifts_calc_type'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
GIAO 'Gauge-Independent Atomic Orbital'
IGLO ?
CSGT 'Continuous Set of Gauge Transformations'
stop_
loop_
_item_examples.case
;
GIAO; IGLO; CSGT
;
stop_
save_
save__Chem_shifts_calc_type.Quantum_mechanical_theory_level
_item_description.description
;
The quantum mechanical level of theory used to calculate the chemical shifts
or chemical shift tensors (not shielding tensors).
;
_item.name '_Chem_shifts_calc_type.Quantum_mechanical_theory_level'
_item.category_id 'Chem_shifts_calc_type'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
B3LYP ?
MP2 ?
stop_
loop_
_item_examples.case
;
B3LYP; MP2
;
stop_
save_
save__Chem_shifts_calc_type.Quantum_mechanical_basis_set
_item_description.description
;
The quantum mechanical basis set used to calculate the theoretical chemical
shifts or chemical shift tensors (not shielding tensors).
;
_item.name '_Chem_shifts_calc_type.Quantum_mechanical_basis_set'
_item.category_id 'Chem_shifts_calc_type'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
6-311++G(2D,2P)
;
stop_
save_
save__Chem_shifts_calc_type.Chem_shift_nucleus
_item_description.description
;
The nucleus for which the chemical shifts were calaculated.
;
_item.name '_Chem_shifts_calc_type.Chem_shift_nucleus'
_item.category_id 'Chem_shifts_calc_type'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
1H ?
13C ?
15N ?
31P ?
stop_
loop_
_item_examples.case
;
13C
;
stop_
save_
save__Chem_shifts_calc_type.Modeled_sample_cond_list_ID
_item_description.description
;
Pointer to '_Sample_condition_list.ID'
;
_item.name '_Chem_shifts_calc_type.Modeled_sample_cond_list_ID'
_item.category_id 'Chem_shifts_calc_type'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Chem_shifts_calc_type.Modeled_sample_cond_list_label
_item_description.description
;
Enter the name (label) given to a set of sample conditions enter above
in the 'sample conditions' section of the deposition.
;
_item.name '_Chem_shifts_calc_type.Modeled_sample_cond_list_label'
_item.category_id 'Chem_shifts_calc_type'
_item.mandatory_code no
_item_type.code 'framecode'
loop_
_item_examples.case
;
sample_conditions_1
;
stop_
save_
save__Chem_shifts_calc_type.Chem_shift_reference_ID
_item_description.description
;
Pointer to '_Chem_shift_reference.ID'
;
_item.name '_Chem_shifts_calc_type.Chem_shift_reference_ID'
_item.category_id 'Chem_shifts_calc_type'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Chem_shifts_calc_type.Chem_shift_reference_label
_item_description.description
;
Pointer to a saveframe of the category 'chemical_shift_reference.' This
is the saveframe where the chemical shift referencing standards are described.
;
_item.name '_Chem_shifts_calc_type.Chem_shift_reference_label'
_item.category_id 'Chem_shifts_calc_type'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Chem_shifts_calc_type.Details
_item_description.description
;
A text description of the type of calculation used to generate the theoretical
chemical shifts.
;
_item.name '_Chem_shifts_calc_type.Details'
_item.category_id 'Chem_shifts_calc_type'
_item.mandatory_code no
_item_type.code 'text'
save_
save_Chem_shifts_calc_software
_category.description
;
Items in the chem_shifts_calc_software category provide pointers to the software category and methods category where descriptions of software applications and methods can be found.
;
_category.id 'Chem_shifts_calc_software'
loop_
_category_key.name
'_Chem_shifts_calc_software.Software_ID'
'_Chem_shifts_calc_software.Entry_ID'
'_Chem_shifts_calc_software.Chem_shifts_calc_type_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'chem_shifts_calc_type'
stop_
save_
save__Chem_shifts_calc_software.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_Chem_shifts_calc_software.Software_ID'
_item.category_id 'Chem_shifts_calc_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Chem_shifts_calc_software.Software_label
_item_description.description
;
Pointer to a saveframe of the category 'software'
;
_item.name '_Chem_shifts_calc_software.Software_label'
_item.category_id 'Chem_shifts_calc_software'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Chem_shifts_calc_software.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_Chem_shifts_calc_software.Method_ID'
_item.category_id 'Chem_shifts_calc_software'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Chem_shifts_calc_software.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_Chem_shifts_calc_software.Method_label'
_item.category_id 'Chem_shifts_calc_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Chem_shifts_calc_software.Sf_ID
_item_description.description
;
Pointer to '_Chem_shifts_calc_type.Sf_ID'
;
_item.name '_Chem_shifts_calc_software.Sf_ID'
_item.category_id 'Chem_shifts_calc_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Chem_shifts_calc_software.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Chem_shifts_calc_software.Entry_ID'
_item.category_id 'Chem_shifts_calc_software'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Chem_shifts_calc_software.Chem_shifts_calc_type_ID
_item_description.description
;
Pointer to '_Chem_shifts_calc_type.ID'
;
_item.name '_Chem_shifts_calc_software.Chem_shifts_calc_type_ID'
_item.category_id 'Chem_shifts_calc_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Theoretical_chem_shift_list
_category.description
;
Items in the theoretical_chem_shift_list category provide information about a list of reported theoretical chemical shift values calculated for one or more molecular entities.
;
_category.id 'Theoretical_chem_shift_list'
loop_
_category_key.name
'_Theoretical_chem_shift_list.Entry_ID'
'_Theoretical_chem_shift_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'theoretical_chem_shifts'
stop_
save_
save__Theoretical_chem_shift_list.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_Theoretical_chem_shift_list.Sf_category'
_item.category_id 'Theoretical_chem_shift_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Theoretical_chem_shift_list.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_Theoretical_chem_shift_list.Sf_framecode'
_item.category_id 'Theoretical_chem_shift_list'
_item.mandatory_code yes
_item_type.code 'framecode'
_item_default.value 'theoretical_chem_shift_list_1'
save_
save__Theoretical_chem_shift_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Theoretical_chem_shift_list.Entry_ID'
_item.category_id 'Theoretical_chem_shift_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Theoretical_chem_shift_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Theoretical_chem_shift_list.Sf_ID' 'Theoretical_chem_shift_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Theoretical_chem_shift_list.ID
_item_description.description
;
An integer value that uniquely identifies this saveframe of theoretical
chemical shift data from other saveframes of this category in an entry.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Theoretical_chem_shift_list.ID' 'Theoretical_chem_shift_list' yes
'_Theoretical_chem_shift.Theoretical_chem_shift_list_ID' 'Theoretical_chem_shift' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Theoretical_chem_shift.Theoretical_chem_shift_list_ID' '_Theoretical_chem_shift_list.ID'
stop_
_item_type.code 'int'
save_
save__Theoretical_chem_shift_list.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Theoretical_chem_shift_list.Name'
_item.category_id 'Theoretical_chem_shift_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Theoretical_chem_shift_list.Data_file_name
_item_description.description
;
Name of the file containing theoretical chemical shift data.
;
_item.name '_Theoretical_chem_shift_list.Data_file_name'
_item.category_id 'Theoretical_chem_shift_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Theoretical_chem_shift_list.Chem_shifts_calc_type_ID
_item_description.description
;
Pointer to '_Chem_shifts_calc_type.ID'
;
_item.name '_Theoretical_chem_shift_list.Chem_shifts_calc_type_ID'
_item.category_id 'Theoretical_chem_shift_list'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Theoretical_chem_shift_list.Chem_shifts_calc_type_label
_item_description.description
;
Pointer to the saveframe where the type of calculation carried out is described.
;
_item.name '_Theoretical_chem_shift_list.Chem_shifts_calc_type_label'
_item.category_id 'Theoretical_chem_shift_list'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Theoretical_chem_shift_list.Model_atomic_coordinates_ID
_item_description.description
;
Pointer to '_Representative_conformer.ID'
;
_item.name '_Theoretical_chem_shift_list.Model_atomic_coordinates_ID'
_item.category_id 'Theoretical_chem_shift_list'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Theoretical_chem_shift_list.Model_atomic_coordinates_label
_item_description.description
;
Pointer to the saveframe where the atomic coordinates for the model used
to calculate the theoretical chemical shifts are located.
;
_item.name '_Theoretical_chem_shift_list.Model_atomic_coordinates_label'
_item.category_id 'Theoretical_chem_shift_list'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Theoretical_chem_shift_list.Tensor_list_ID
_item_description.description
;
Pointer to '_Tensor_list.ID'
;
_item.name '_Theoretical_chem_shift_list.Tensor_list_ID'
_item.category_id 'Theoretical_chem_shift_list'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Theoretical_chem_shift_list.Tensor_list_label
_item_description.description
;
Pointer to a saveframe of category 'tensors.' This is the label assigned
by the depositor to the set of tensors.
;
_item.name '_Theoretical_chem_shift_list.Tensor_list_label'
_item.category_id 'Theoretical_chem_shift_list'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Theoretical_chem_shift_list.Fermi_contact_spin_density_units
_item_description.description
;
The units used for the Fermi contact spin density terms.
;
_item.name '_Theoretical_chem_shift_list.Fermi_contact_spin_density_units'
_item.category_id 'Theoretical_chem_shift_list'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Theoretical_chem_shift_list.Chem_shift_1H_err
_item_description.description
;
Calculated error in the theoretical chemical shifts reported for 1H.
;
_item.name '_Theoretical_chem_shift_list.Chem_shift_1H_err'
_item.category_id 'Theoretical_chem_shift_list'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Theoretical_chem_shift_list.Chem_shift_2H_err
_item_description.description
;
Calculated error in the theoretical chemical shifts reported for 2H.
;
_item.name '_Theoretical_chem_shift_list.Chem_shift_2H_err'
_item.category_id 'Theoretical_chem_shift_list'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Theoretical_chem_shift_list.Chem_shift_13C_err
_item_description.description
;
Calculated error in the theoretical chemical shifts reported for 13C.
;
_item.name '_Theoretical_chem_shift_list.Chem_shift_13C_err'
_item.category_id 'Theoretical_chem_shift_list'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Theoretical_chem_shift_list.Chem_shift_15N_err
_item_description.description
;
Calculated error in the theoretical chemical shifts reported for 15N.
;
_item.name '_Theoretical_chem_shift_list.Chem_shift_15N_err'
_item.category_id 'Theoretical_chem_shift_list'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Theoretical_chem_shift_list.Chem_shift_19F_err
_item_description.description
;
Calculated error in the theoretical chemical shifts reported for 31P.
;
_item.name '_Theoretical_chem_shift_list.Chem_shift_19F_err'
_item.category_id 'Theoretical_chem_shift_list'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Theoretical_chem_shift_list.Chem_shift_31P_err
_item_description.description
;
Calculated error in the theoretical chemical shifts reported for 19F.
;
_item.name '_Theoretical_chem_shift_list.Chem_shift_31P_err'
_item.category_id 'Theoretical_chem_shift_list'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Theoretical_chem_shift_list.Details
_item_description.description
;
Text describing the reported theoretical chemical shifts.
;
_item.name '_Theoretical_chem_shift_list.Details'
_item.category_id 'Theoretical_chem_shift_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Theoretical_chem_shift_list.Text_data_format
_item_description.description
;
The data format used to represent the theoretical chemical shift data as
ASCII text in the text block that is the value to the '_Theoretical_chem_shift_list.Text_data'
tag.
;
_item.name '_Theoretical_chem_shift_list.Text_data_format'
_item.category_id 'Theoretical_chem_shift_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Theoretical_chem_shift_list.Text_data
_item_description.description
;
A set of theoretical chemical shift data formatted as ASCII text.
;
_item.name '_Theoretical_chem_shift_list.Text_data'
_item.category_id 'Theoretical_chem_shift_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save_Theoretical_chem_shift
_category.description
;
Items in the theoretical_chem_shift category describe the theoretical chemical shift values calculated for specific atoms in a molecular assembly.
;
_category.id 'Theoretical_chem_shift'
loop_
_category_key.name
'_Theoretical_chem_shift.ID'
'_Theoretical_chem_shift.Entry_ID'
'_Theoretical_chem_shift.Theoretical_chem_shift_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'theoretical_chem_shifts'
stop_
save_
save__Theoretical_chem_shift.ID
_item_description.description
;
Unique identifier for the calculated chemical shift value.
;
_item.name '_Theoretical_chem_shift.ID'
_item.category_id 'Theoretical_chem_shift'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Theoretical_chem_shift.Assembly_atom_ID
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Theoretical_chem_shift.Assembly_atom_ID'
_item.category_id 'Theoretical_chem_shift'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_chem_shift.Entity_assembly_ID
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Theoretical_chem_shift.Entity_assembly_ID'
_item.category_id 'Theoretical_chem_shift'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Theoretical_chem_shift.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Theoretical_chem_shift.Entity_ID'
_item.category_id 'Theoretical_chem_shift'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Theoretical_chem_shift.Comp_index_ID
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Theoretical_chem_shift.Comp_index_ID'
_item.category_id 'Theoretical_chem_shift'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Theoretical_chem_shift.Seq_ID
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Theoretical_chem_shift.Seq_ID'
_item.category_id 'Theoretical_chem_shift'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_chem_shift.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Theoretical_chem_shift.Comp_ID'
_item.category_id 'Theoretical_chem_shift'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Theoretical_chem_shift.Atom_ID
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Theoretical_chem_shift.Atom_ID'
_item.category_id 'Theoretical_chem_shift'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Theoretical_chem_shift.Atom_type
_item_description.description
;
The value for this tag is a standard IUPAC abbreviation for an element
(i.e., H, C, P, etc).
;
_item.name '_Theoretical_chem_shift.Atom_type'
_item.category_id 'Theoretical_chem_shift'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Theoretical_chem_shift.Atom_isotope_number
_item_description.description
;
The mass number for the chemical element defined by the tag '_Atom_type'
or any of its related tags.
;
_item.name '_Theoretical_chem_shift.Atom_isotope_number'
_item.category_id 'Theoretical_chem_shift'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_chem_shift.Fermi_contact_spin_density
_item_description.description
;
Fermi contact spin density
;
_item.name '_Theoretical_chem_shift.Fermi_contact_spin_density'
_item.category_id 'Theoretical_chem_shift'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Theoretical_chem_shift.Val
_item_description.description
;
Chem shift val
;
_item.name '_Theoretical_chem_shift.Val'
_item.category_id 'Theoretical_chem_shift'
_item.mandatory_code yes
_item_type.code 'float'
save_
save__Theoretical_chem_shift.Val_err
_item_description.description
;
Chem shift val err
;
_item.name '_Theoretical_chem_shift.Val_err'
_item.category_id 'Theoretical_chem_shift'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Theoretical_chem_shift.Auth_entity_assembly_ID
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_Theoretical_chem_shift.Auth_entity_assembly_ID'
_item.category_id 'Theoretical_chem_shift'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Theoretical_chem_shift.Auth_asym_ID
_item_description.description
;
An alternative identifier for Asym_ID provided by the author.
;
_item.name '_Theoretical_chem_shift.Auth_asym_ID'
_item.category_id 'Theoretical_chem_shift'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Theoretical_chem_shift.Auth_seq_ID
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Theoretical_chem_shift.Auth_seq_ID'
_item.category_id 'Theoretical_chem_shift'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__Theoretical_chem_shift.Auth_comp_ID
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Theoretical_chem_shift.Auth_comp_ID'
_item.category_id 'Theoretical_chem_shift'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__Theoretical_chem_shift.Auth_atom_ID
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Theoretical_chem_shift.Auth_atom_ID'
_item.category_id 'Theoretical_chem_shift'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__Theoretical_chem_shift.Sf_ID
_item_description.description
;
Pointer to '_Theoretical_chem_shift_list.Sf_ID'
;
_item.name '_Theoretical_chem_shift.Sf_ID'
_item.category_id 'Theoretical_chem_shift'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Theoretical_chem_shift.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Theoretical_chem_shift.Entry_ID'
_item.category_id 'Theoretical_chem_shift'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Theoretical_chem_shift.Theoretical_chem_shift_list_ID
_item_description.description
;
Pointer to '_Theoretical_chem_shift_list.ID'
;
_item.name '_Theoretical_chem_shift.Theoretical_chem_shift_list_ID'
_item.category_id 'Theoretical_chem_shift'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Coupling_constant_list
_category.description
;
Items in the coupling_constant_list category provide information about a list of reported scalar coupling constant values.
;
_category.id 'Coupling_constant_list'
loop_
_category_key.name
'_Coupling_constant_list.Entry_ID'
'_Coupling_constant_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'coupling_constants'
stop_
save_
save__Coupling_constant_list.Sf_category
_item_description.description
;
Category assigned to the information in the saveframe.
;
_item.name '_Coupling_constant_list.Sf_category'
_item.category_id 'Coupling_constant_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Coupling_constant_list.Sf_framecode
_item_description.description
;
A descriptive label that uniquely identifies this list of reported coupling
constants..
;
_item.name '_Coupling_constant_list.Sf_framecode'
_item.category_id 'Coupling_constant_list'
_item.mandatory_code yes
_item_type.code 'framecode'
_item_default.value 'coupling_constant_list_1'
save_
save__Coupling_constant_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Coupling_constant_list.Entry_ID'
_item.category_id 'Coupling_constant_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Coupling_constant_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Coupling_constant_list.Sf_ID' 'Coupling_constant_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Coupling_constant_list.ID
_item_description.description
;
An integer value that uniquely identifies this saveframe of scalar coupling
constant values from other saveframes of this category in an entry.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Coupling_constant_list.ID' 'Coupling_constant_list' yes
'_Coupling_constant_experiment.Coupling_constant_list_ID' 'Coupling_constant_experiment' yes
'_Coupling_constant_software.Coupling_constant_list_ID' 'Coupling_constant_software' yes
'_Coupling_constant.Coupling_constant_list_ID' 'Coupling_constant' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Coupling_constant_experiment.Coupling_constant_list_ID' '_Coupling_constant_list.ID'
'_Coupling_constant_software.Coupling_constant_list_ID' '_Coupling_constant_list.ID'
'_Coupling_constant.Coupling_constant_list_ID' '_Coupling_constant_list.ID'
stop_
_item_type.code 'int'
save_
save__Coupling_constant_list.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Coupling_constant_list.Name'
_item.category_id 'Coupling_constant_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Coupling_constant_list.Data_file_name
_item_description.description
;
The name of the file submitted with this depostion that contains the quantitative
data for this saveframe.
;
_item.name '_Coupling_constant_list.Data_file_name'
_item.category_id 'Coupling_constant_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Coupling_constant_list.Sample_condition_list_ID
_item_description.description
;
Pointer to '_Sample_condition_list.ID'
;
_item.name '_Coupling_constant_list.Sample_condition_list_ID'
_item.category_id 'Coupling_constant_list'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Coupling_constant_list.Sample_condition_list_label
_item_description.description
;
Pointer to a saveframe of the category sample_conditions.
;
_item.name '_Coupling_constant_list.Sample_condition_list_label'
_item.category_id 'Coupling_constant_list'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Coupling_constant_list.Spectrometer_frequency_1H
_item_description.description
;
The operating proton frequency in MHz of the NMR spectrometer used to collect
the data.
;
_item.name '_Coupling_constant_list.Spectrometer_frequency_1H'
_item.category_id 'Coupling_constant_list'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'float'
loop_
_item_enumeration.value
_item_enumeration.detail
400 ?
500 ?
600 ?
700 ?
750 ?
800 ?
850 ?
900 ?
920 ?
950 ?
1000 ?
1100 ?
stop_
loop_
_item_examples.case
;
600
;
stop_
save_
save__Coupling_constant_list.Details
_item_description.description
;
Text describing the reported coupling constants.
;
_item.name '_Coupling_constant_list.Details'
_item.category_id 'Coupling_constant_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Coupling_constant_list.Text_data_format
_item_description.description
;
The data format used to represent the coupling constant data as ASCII text
in the text block that is the value to the '_Coupling_constant_list.Text_data' tag.
;
_item.name '_Coupling_constant_list.Text_data_format'
_item.category_id 'Coupling_constant_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Coupling_constant_list.Text_data
_item_description.description
;
A set of scalar coupling constant data formatted as ASCII text.
;
_item.name '_Coupling_constant_list.Text_data'
_item.category_id 'Coupling_constant_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save_Coupling_constant_experiment
_category.description
;
Items in the coupling_constant_experiment category provide pointers to the NMR experiments and samples used to collect the data for a set of reported scalar coupling constants.
;
_category.id 'Coupling_constant_experiment'
loop_
_category_key.name
'_Coupling_constant_experiment.Experiment_ID'
'_Coupling_constant_experiment.Entry_ID'
'_Coupling_constant_experiment.Coupling_constant_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'coupling_constants'
stop_
save_
save__Coupling_constant_experiment.Experiment_ID
_item_description.description
;
Pointer to '_Experiment.ID'
;
_item.name '_Coupling_constant_experiment.Experiment_ID'
_item.category_id 'Coupling_constant_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Coupling_constant_experiment.Experiment_name
_item_description.description
;
Pointer to a saveframe of the category NMR spectrometer experiment.
;
_item.name '_Coupling_constant_experiment.Experiment_name'
_item.category_id 'Coupling_constant_experiment'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Coupling_constant_experiment.Sample_ID
_item_description.description
;
Pointer to '_Sample.ID'
;
_item.name '_Coupling_constant_experiment.Sample_ID'
_item.category_id 'Coupling_constant_experiment'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Coupling_constant_experiment.Sample_label
_item_description.description
;
Pointer to a saveframe of the category sample.
;
_item.name '_Coupling_constant_experiment.Sample_label'
_item.category_id 'Coupling_constant_experiment'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Coupling_constant_experiment.Sample_state
_item_description.description
;
Physical state of the sample either anisotropic or isotropic.
;
_item.name '_Coupling_constant_experiment.Sample_state'
_item.category_id 'Coupling_constant_experiment'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
isotropic ?
anisotropic ?
solid ?
stop_
save_
save__Coupling_constant_experiment.Sf_ID
_item_description.description
;
Pointer to '_Coupling_constant_list.Sf_ID'
;
_item.name '_Coupling_constant_experiment.Sf_ID'
_item.category_id 'Coupling_constant_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Coupling_constant_experiment.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Coupling_constant_experiment.Entry_ID'
_item.category_id 'Coupling_constant_experiment'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Coupling_constant_experiment.Coupling_constant_list_ID
_item_description.description
;
Pointer to '_Coupling_constant_list.ID'
;
_item.name '_Coupling_constant_experiment.Coupling_constant_list_ID'
_item.category_id 'Coupling_constant_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Coupling_constant_software
_category.description
;
Items in the coupling_constant_software category provide pointers to the software category and methods category where descriptions of software applications and methods can be found.
;
_category.id 'Coupling_constant_software'
loop_
_category_key.name
'_Coupling_constant_software.Software_ID'
'_Coupling_constant_software.Entry_ID'
'_Coupling_constant_software.Coupling_constant_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'coupling_constants'
stop_
save_
save__Coupling_constant_software.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_Coupling_constant_software.Software_ID'
_item.category_id 'Coupling_constant_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Coupling_constant_software.Software_label
_item_description.description
;
Pointer to a saveframe of the category software.
;
_item.name '_Coupling_constant_software.Software_label'
_item.category_id 'Coupling_constant_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Coupling_constant_software.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_Coupling_constant_software.Method_ID'
_item.category_id 'Coupling_constant_software'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Coupling_constant_software.Method_label
_item_description.description
;
Pointer to a saveframe of the category method.
;
_item.name '_Coupling_constant_software.Method_label'
_item.category_id 'Coupling_constant_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Coupling_constant_software.Sf_ID
_item_description.description
;
Pointer to '_Coupling_constant_list.Sf_ID'
;
_item.name '_Coupling_constant_software.Sf_ID'
_item.category_id 'Coupling_constant_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Coupling_constant_software.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Coupling_constant_software.Entry_ID'
_item.category_id 'Coupling_constant_software'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Coupling_constant_software.Coupling_constant_list_ID
_item_description.description
;
Pointer to '_Coupling_constant_list.ID'
;
_item.name '_Coupling_constant_software.Coupling_constant_list_ID'
_item.category_id 'Coupling_constant_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Coupling_constant
_category.description
;
Items in the coupling_constant category describe the scalar coupling constants values assigned to specific atoms in a molecular assembly.
;
_category.id 'Coupling_constant'
loop_
_category_key.name
'_Coupling_constant.ID'
'_Coupling_constant.Entry_ID'
'_Coupling_constant.Coupling_constant_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'coupling_constants'
stop_
save_
save__Coupling_constant.ID
_item_description.description
;
An integer value that is a unique identifier for the coupling constant value.
;
_item.name '_Coupling_constant.ID'
_item.category_id 'Coupling_constant'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Coupling_constant.Code
_item_description.description
;
A code that defines the atoms involved in the coupling constant and the
number of bonds between the named atoms. The code is generated on the basis of
the standard nomenclature for coupling constants used in the NMR community.
;
_item.name '_Coupling_constant.Code'
_item.category_id 'Coupling_constant'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Coupling_constant.Assembly_atom_ID_1
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Coupling_constant.Assembly_atom_ID_1'
_item.category_id 'Coupling_constant'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Coupling_constant.Entity_assembly_ID_1
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Coupling_constant.Entity_assembly_ID_1'
_item.category_id 'Coupling_constant'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Coupling_constant.Entity_ID_1
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Coupling_constant.Entity_ID_1'
_item.category_id 'Coupling_constant'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Coupling_constant.Comp_index_ID_1
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Coupling_constant.Comp_index_ID_1'
_item.category_id 'Coupling_constant'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Coupling_constant.Seq_ID_1
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Coupling_constant.Seq_ID_1'
_item.category_id 'Coupling_constant'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Coupling_constant.Comp_ID_1
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Coupling_constant.Comp_ID_1'
_item.category_id 'Coupling_constant'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Coupling_constant.Atom_ID_1
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Coupling_constant.Atom_ID_1'
_item.category_id 'Coupling_constant'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Coupling_constant.Atom_type_1
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_Coupling_constant.Atom_type_1'
_item.category_id 'Coupling_constant'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Coupling_constant.Atom_isotope_number_1
_item_description.description
;
The mass number for the chemical element defined by the tag '_Atom_type'
or any of its related tags.
;
_item.name '_Coupling_constant.Atom_isotope_number_1'
_item.category_id 'Coupling_constant'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Coupling_constant.Ambiguity_code_1
_item_description.description
;
A code indicating the presence of ambiguity in the assignment of the atom
to the coupling constant value. This type of ambiguity can arise for geminal
groups like the glycine alpha protons and other methylene groups.
;
_item.name '_Coupling_constant.Ambiguity_code_1'
_item.category_id 'Coupling_constant'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Coupling_constant.Assembly_atom_ID_2
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Coupling_constant.Assembly_atom_ID_2'
_item.category_id 'Coupling_constant'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Coupling_constant.Entity_assembly_ID_2
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Coupling_constant.Entity_assembly_ID_2'
_item.category_id 'Coupling_constant'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Coupling_constant.Entity_ID_2
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Coupling_constant.Entity_ID_2'
_item.category_id 'Coupling_constant'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Coupling_constant.Comp_index_ID_2
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Coupling_constant.Comp_index_ID_2'
_item.category_id 'Coupling_constant'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Coupling_constant.Seq_ID_2
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Coupling_constant.Seq_ID_2'
_item.category_id 'Coupling_constant'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Coupling_constant.Comp_ID_2
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Coupling_constant.Comp_ID_2'
_item.category_id 'Coupling_constant'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Coupling_constant.Atom_ID_2
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Coupling_constant.Atom_ID_2'
_item.category_id 'Coupling_constant'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Coupling_constant.Atom_type_2
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_Coupling_constant.Atom_type_2'
_item.category_id 'Coupling_constant'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Coupling_constant.Atom_isotope_number_2
_item_description.description
;
The mass number for the chemical element defined by the tag '_Atom_type'
or any of its related tags.
;
_item.name '_Coupling_constant.Atom_isotope_number_2'
_item.category_id 'Coupling_constant'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Coupling_constant.Ambiguity_code_2
_item_description.description
;
A code indicating the presence of ambiguity in the assignment of the atom
to the coupling constant value. This type of ambiguity can arise for geminal
groups like the glycine alpha protons and other methylene groups.
;
_item.name '_Coupling_constant.Ambiguity_code_2'
_item.category_id 'Coupling_constant'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Coupling_constant.Val
_item_description.description
;
Scalar coupling constant value
;
_item.name '_Coupling_constant.Val'
_item.category_id 'Coupling_constant'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Coupling_constant.Val_min
_item_description.description
;
Minimum estimated value for a scalar coupling constant when a specific
defined value cannot be obtained.
;
_item.name '_Coupling_constant.Val_min'
_item.category_id 'Coupling_constant'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Coupling_constant.Val_max
_item_description.description
;
Maximum estimated value for a scalar coupling constant when a specific
value cannot be obtained.
;
_item.name '_Coupling_constant.Val_max'
_item.category_id 'Coupling_constant'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Coupling_constant.Val_err
_item_description.description
;
Estimated or measured error in the scalar coupling constant value.
;
_item.name '_Coupling_constant.Val_err'
_item.category_id 'Coupling_constant'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Coupling_constant.Resonance_ID_1
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_Coupling_constant.Resonance_ID_1'
_item.category_id 'Coupling_constant'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Coupling_constant.Resonance_ID_2
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_Coupling_constant.Resonance_ID_2'
_item.category_id 'Coupling_constant'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Coupling_constant.Auth_entity_assembly_ID_1
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_Coupling_constant.Auth_entity_assembly_ID_1'
_item.category_id 'Coupling_constant'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Coupling_constant.Auth_asym_ID_1
_item_description.description
;
An alternative identifier for _atom_site.label_asym_ID that may be provided
by an author in order to match the identification used in the publication that
describes the structure.
;
_item.name '_Coupling_constant.Auth_asym_ID_1'
_item.category_id 'Coupling_constant'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Coupling_constant.Auth_seq_ID_1
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Coupling_constant.Auth_seq_ID_1'
_item.category_id 'Coupling_constant'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__Coupling_constant.Auth_comp_ID_1
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Coupling_constant.Auth_comp_ID_1'
_item.category_id 'Coupling_constant'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__Coupling_constant.Auth_atom_ID_1
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Coupling_constant.Auth_atom_ID_1'
_item.category_id 'Coupling_constant'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__Coupling_constant.Auth_entity_assembly_ID_2
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_Coupling_constant.Auth_entity_assembly_ID_2'
_item.category_id 'Coupling_constant'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Coupling_constant.Auth_asym_ID_2
_item_description.description
;
An alternative identifier for _atom_site.label_asym_ID that may be provided
by an author in order to match the identification used in the publication that
describes the structure.
;
_item.name '_Coupling_constant.Auth_asym_ID_2'
_item.category_id 'Coupling_constant'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Coupling_constant.Auth_seq_ID_2
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Coupling_constant.Auth_seq_ID_2'
_item.category_id 'Coupling_constant'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__Coupling_constant.Auth_comp_ID_2
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Coupling_constant.Auth_comp_ID_2'
_item.category_id 'Coupling_constant'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__Coupling_constant.Auth_atom_ID_2
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Coupling_constant.Auth_atom_ID_2'
_item.category_id 'Coupling_constant'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__Coupling_constant.Details
_item_description.description
;
Text providing additional information about the reported coupling constants.
;
_item.name '_Coupling_constant.Details'
_item.category_id 'Coupling_constant'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Coupling_constant.Sf_ID
_item_description.description
;
Pointer to '_Coupling_constant_list.Sf_ID'
;
_item.name '_Coupling_constant.Sf_ID'
_item.category_id 'Coupling_constant'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Coupling_constant.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Coupling_constant.Entry_ID'
_item.category_id 'Coupling_constant'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Coupling_constant.Coupling_constant_list_ID
_item_description.description
;
Pointer to '_Coupling_constant_list.ID'
;
_item.name '_Coupling_constant.Coupling_constant_list_ID'
_item.category_id 'Coupling_constant'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Theoretical_coupling_constant_list
_category.description
;
Items in the theoretical_coupling_constant_list category provide information about a list of reported theoretical coupling constant values.
;
_category.id 'Theoretical_coupling_constant_list'
loop_
_category_key.name
'_Theoretical_coupling_constant_list.Entry_ID'
'_Theoretical_coupling_constant_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'theoretical_coupling_constants'
stop_
save_
save__Theoretical_coupling_constant_list.Sf_category
_item_description.description
;
Category assigned to the information in the saveframe.
;
_item.name '_Theoretical_coupling_constant_list.Sf_category'
_item.category_id 'Theoretical_coupling_constant_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Theoretical_coupling_constant_list.Sf_framecode
_item_description.description
;
A descriptive label that uniquely identifies this list of reported coupling
constants..
;
_item.name '_Theoretical_coupling_constant_list.Sf_framecode'
_item.category_id 'Theoretical_coupling_constant_list'
_item.mandatory_code yes
_item_type.code 'framecode'
_item_default.value 'coupling_constant_list_1'
save_
save__Theoretical_coupling_constant_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Theoretical_coupling_constant_list.Entry_ID'
_item.category_id 'Theoretical_coupling_constant_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Theoretical_coupling_constant_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Theoretical_coupling_constant_list.Sf_ID' 'Theoretical_coupling_constant_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Theoretical_coupling_constant_list.ID
_item_description.description
;
An integer value that uniquely identifies this saveframe of scalar coupling
constant values from other saveframes of this category in an entry.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Theoretical_coupling_constant_list.ID' 'Theoretical_coupling_constant_list' yes
'_Theoretical_coupling_constant_experiment.Theoretical_coupling_constant_list_ID' 'Theoretical_coupling_constant_experiment' yes
'_Theoretical_coupling_constant_software.Theoretical_coupling_constant_list_ID' 'Theoretical_coupling_constant_software' yes
'_Theoretical_coupling_constant.Theoretical_coupling_constant_list_ID' 'Theoretical_coupling_constant' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Theoretical_coupling_constant_experiment.Theoretical_coupling_constant_list_ID' '_Theoretical_coupling_constant_list.ID'
'_Theoretical_coupling_constant_software.Theoretical_coupling_constant_list_ID' '_Theoretical_coupling_constant_list.ID'
'_Theoretical_coupling_constant.Theoretical_coupling_constant_list_ID' '_Theoretical_coupling_constant_list.ID'
stop_
_item_type.code 'int'
save_
save__Theoretical_coupling_constant_list.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Theoretical_coupling_constant_list.Name'
_item.category_id 'Theoretical_coupling_constant_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Theoretical_coupling_constant_list.Data_file_name
_item_description.description
;
The name of the file submitted with this depostion that contains the quantitative
data for this saveframe.
;
_item.name '_Theoretical_coupling_constant_list.Data_file_name'
_item.category_id 'Theoretical_coupling_constant_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Theoretical_coupling_constant_list.Sample_condition_list_ID
_item_description.description
;
Pointer to '_Sample_condition_list.ID'
;
_item.name '_Theoretical_coupling_constant_list.Sample_condition_list_ID'
_item.category_id 'Theoretical_coupling_constant_list'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Theoretical_coupling_constant_list.Sample_condition_list_label
_item_description.description
;
Pointer to a saveframe of the category sample_conditions.
;
_item.name '_Theoretical_coupling_constant_list.Sample_condition_list_label'
_item.category_id 'Theoretical_coupling_constant_list'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Theoretical_coupling_constant_list.Spectrometer_frequency_1H
_item_description.description
;
The operating proton frequency in MHz of the NMR spectrometer used to collect
the data.
;
_item.name '_Theoretical_coupling_constant_list.Spectrometer_frequency_1H'
_item.category_id 'Theoretical_coupling_constant_list'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'float'
loop_
_item_enumeration.value
_item_enumeration.detail
400 ?
500 ?
600 ?
700 ?
750 ?
800 ?
850 ?
900 ?
920 ?
950 ?
1000 ?
1100 ?
stop_
loop_
_item_examples.case
;
600
;
stop_
save_
save__Theoretical_coupling_constant_list.Details
_item_description.description
;
Text describing the reported coupling constants.
;
_item.name '_Theoretical_coupling_constant_list.Details'
_item.category_id 'Theoretical_coupling_constant_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Theoretical_coupling_constant_list.Text_data_format
_item_description.description
;
The data format used to represent the coupling constant data as ASCII text
in the text block that is the value to the '_Theoretical_coupling_constant_list.Text_data'
tag.
;
_item.name '_Theoretical_coupling_constant_list.Text_data_format'
_item.category_id 'Theoretical_coupling_constant_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Theoretical_coupling_constant_list.Text_data
_item_description.description
;
A set of scalar coupling constant data formatted as ASCII text.
;
_item.name '_Theoretical_coupling_constant_list.Text_data'
_item.category_id 'Theoretical_coupling_constant_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save_Theoretical_coupling_constant_experiment
_category.description
;
Items in the theoretical_coupling_constant_experiment category may provide pointers to the NMR experiments modeled in calculating the theoretical coupling constants. This items may not be used.
;
_category.id 'Theoretical_coupling_constant_experiment'
loop_
_category_key.name
'_Theoretical_coupling_constant_experiment.Experiment_ID'
'_Theoretical_coupling_constant_experiment.Entry_ID'
'_Theoretical_coupling_constant_experiment.Theoretical_coupling_constant_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'theoretical_coupling_constants'
stop_
save_
save__Theoretical_coupling_constant_experiment.Experiment_ID
_item_description.description
;
Pointer to '_Experiment.ID'
;
_item.name '_Theoretical_coupling_constant_experiment.Experiment_ID'
_item.category_id 'Theoretical_coupling_constant_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Theoretical_coupling_constant_experiment.Experiment_name
_item_description.description
;
Pointer to a saveframe of the category NMR spectrometer experiment.
;
_item.name '_Theoretical_coupling_constant_experiment.Experiment_name'
_item.category_id 'Theoretical_coupling_constant_experiment'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Theoretical_coupling_constant_experiment.Sample_ID
_item_description.description
;
Pointer to '_Sample.ID'
;
_item.name '_Theoretical_coupling_constant_experiment.Sample_ID'
_item.category_id 'Theoretical_coupling_constant_experiment'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_coupling_constant_experiment.Sample_label
_item_description.description
;
Pointer to a saveframe of the category sample.
;
_item.name '_Theoretical_coupling_constant_experiment.Sample_label'
_item.category_id 'Theoretical_coupling_constant_experiment'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Theoretical_coupling_constant_experiment.Sample_state
_item_description.description
;
Physical state of the sample either anisotropic or isotropic.
;
_item.name '_Theoretical_coupling_constant_experiment.Sample_state'
_item.category_id 'Theoretical_coupling_constant_experiment'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
isotropic ?
anisotropic ?
solid ?
stop_
save_
save__Theoretical_coupling_constant_experiment.Sf_ID
_item_description.description
;
Pointer to '_Theoretical_coupling_constant_list.Sf_ID'
;
_item.name '_Theoretical_coupling_constant_experiment.Sf_ID'
_item.category_id 'Theoretical_coupling_constant_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Theoretical_coupling_constant_experiment.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Theoretical_coupling_constant_experiment.Entry_ID'
_item.category_id 'Theoretical_coupling_constant_experiment'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Theoretical_coupling_constant_experiment.Theoretical_coupling_constant_list_ID
_item_description.description
;
Pointer to '_Theoretical_coupling_constant_list.ID'
;
_item.name '_Theoretical_coupling_constant_experiment.Theoretical_coupling_constant_list_ID'
_item.category_id 'Theoretical_coupling_constant_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Theoretical_coupling_constant_software
_category.description
;
Items in the theoretical_coupling_constant_software category provides pointers to the software and methods used to generate the theoretical coupling constants.
;
_category.id 'Theoretical_coupling_constant_software'
loop_
_category_key.name
'_Theoretical_coupling_constant_software.Software_ID'
'_Theoretical_coupling_constant_software.Entry_ID'
'_Theoretical_coupling_constant_software.Theoretical_coupling_constant_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'theoretical_coupling_constants'
stop_
save_
save__Theoretical_coupling_constant_software.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_Theoretical_coupling_constant_software.Software_ID'
_item.category_id 'Theoretical_coupling_constant_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Theoretical_coupling_constant_software.Software_label
_item_description.description
;
Pointer to a saveframe of the category software.
;
_item.name '_Theoretical_coupling_constant_software.Software_label'
_item.category_id 'Theoretical_coupling_constant_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Theoretical_coupling_constant_software.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_Theoretical_coupling_constant_software.Method_ID'
_item.category_id 'Theoretical_coupling_constant_software'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_coupling_constant_software.Method_label
_item_description.description
;
Pointer to a saveframe of the category method.
;
_item.name '_Theoretical_coupling_constant_software.Method_label'
_item.category_id 'Theoretical_coupling_constant_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Theoretical_coupling_constant_software.Sf_ID
_item_description.description
;
Pointer to '_Theoretical_coupling_constant_list.Sf_ID'
;
_item.name '_Theoretical_coupling_constant_software.Sf_ID'
_item.category_id 'Theoretical_coupling_constant_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Theoretical_coupling_constant_software.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Theoretical_coupling_constant_software.Entry_ID'
_item.category_id 'Theoretical_coupling_constant_software'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Theoretical_coupling_constant_software.Theoretical_coupling_constant_list_ID
_item_description.description
;
Pointer to '_Theoretical_coupling_constant_list.ID'
;
_item.name '_Theoretical_coupling_constant_software.Theoretical_coupling_constant_list_ID'
_item.category_id 'Theoretical_coupling_constant_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Theoretical_coupling_constant
_category.description
;
Items in the theoretical_coupling_constant category describe the theoretical coupling constant values assigned to specific atoms in a molecular assembly.
;
_category.id 'Theoretical_coupling_constant'
loop_
_category_key.name
'_Theoretical_coupling_constant.ID'
'_Theoretical_coupling_constant.Entry_ID'
'_Theoretical_coupling_constant.Theoretical_coupling_constant_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'theoretical_coupling_constants'
stop_
save_
save__Theoretical_coupling_constant.ID
_item_description.description
;
An integer value that is a unique identifier for the coupling constant value.
;
_item.name '_Theoretical_coupling_constant.ID'
_item.category_id 'Theoretical_coupling_constant'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Theoretical_coupling_constant.Code
_item_description.description
;
A code that defines the atoms involved in the coupling constant and the
number of bonds between the named atoms. The code is generated on the basis of
the standard nomenclature for coupling constants used in the NMR community.
;
_item.name '_Theoretical_coupling_constant.Code'
_item.category_id 'Theoretical_coupling_constant'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Theoretical_coupling_constant.Assembly_atom_ID_1
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Theoretical_coupling_constant.Assembly_atom_ID_1'
_item.category_id 'Theoretical_coupling_constant'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_coupling_constant.Entity_assembly_ID_1
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Theoretical_coupling_constant.Entity_assembly_ID_1'
_item.category_id 'Theoretical_coupling_constant'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_coupling_constant.Entity_ID_1
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Theoretical_coupling_constant.Entity_ID_1'
_item.category_id 'Theoretical_coupling_constant'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Theoretical_coupling_constant.Comp_index_ID_1
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Theoretical_coupling_constant.Comp_index_ID_1'
_item.category_id 'Theoretical_coupling_constant'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Theoretical_coupling_constant.Seq_ID_1
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Theoretical_coupling_constant.Seq_ID_1'
_item.category_id 'Theoretical_coupling_constant'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_coupling_constant.Comp_ID_1
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Theoretical_coupling_constant.Comp_ID_1'
_item.category_id 'Theoretical_coupling_constant'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Theoretical_coupling_constant.Atom_ID_1
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Theoretical_coupling_constant.Atom_ID_1'
_item.category_id 'Theoretical_coupling_constant'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Theoretical_coupling_constant.Atom_type_1
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_Theoretical_coupling_constant.Atom_type_1'
_item.category_id 'Theoretical_coupling_constant'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Theoretical_coupling_constant.Atom_isotope_number_1
_item_description.description
;
The mass number for the chemical element defined by the tag '_Atom_type'
or any of its related tags.
;
_item.name '_Theoretical_coupling_constant.Atom_isotope_number_1'
_item.category_id 'Theoretical_coupling_constant'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_coupling_constant.Ambiguity_code_1
_item_description.description
;
A code indicating the presence of ambiguity in the assignment of the atom
to the coupling constant value. This type of ambiguity can arise for geminal
groups like the glycine alpha protons and other methylene groups.
;
_item.name '_Theoretical_coupling_constant.Ambiguity_code_1'
_item.category_id 'Theoretical_coupling_constant'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Theoretical_coupling_constant.Assembly_atom_ID_2
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Theoretical_coupling_constant.Assembly_atom_ID_2'
_item.category_id 'Theoretical_coupling_constant'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_coupling_constant.Entity_assembly_ID_2
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Theoretical_coupling_constant.Entity_assembly_ID_2'
_item.category_id 'Theoretical_coupling_constant'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_coupling_constant.Entity_ID_2
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Theoretical_coupling_constant.Entity_ID_2'
_item.category_id 'Theoretical_coupling_constant'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Theoretical_coupling_constant.Comp_index_ID_2
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Theoretical_coupling_constant.Comp_index_ID_2'
_item.category_id 'Theoretical_coupling_constant'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Theoretical_coupling_constant.Seq_ID_2
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Theoretical_coupling_constant.Seq_ID_2'
_item.category_id 'Theoretical_coupling_constant'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_coupling_constant.Comp_ID_2
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Theoretical_coupling_constant.Comp_ID_2'
_item.category_id 'Theoretical_coupling_constant'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Theoretical_coupling_constant.Atom_ID_2
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Theoretical_coupling_constant.Atom_ID_2'
_item.category_id 'Theoretical_coupling_constant'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Theoretical_coupling_constant.Atom_type_2
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_Theoretical_coupling_constant.Atom_type_2'
_item.category_id 'Theoretical_coupling_constant'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Theoretical_coupling_constant.Atom_isotope_number_2
_item_description.description
;
The mass number for the chemical element defined by the tag '_Atom_type'
or any of its related tags.
;
_item.name '_Theoretical_coupling_constant.Atom_isotope_number_2'
_item.category_id 'Theoretical_coupling_constant'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_coupling_constant.Ambiguity_code_2
_item_description.description
;
A code indicating the presence of ambiguity in the assignment of the atom
to the coupling constant value. This type of ambiguity can arise for geminal
groups like the glycine alpha protons and other methylene groups.
;
_item.name '_Theoretical_coupling_constant.Ambiguity_code_2'
_item.category_id 'Theoretical_coupling_constant'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Theoretical_coupling_constant.Val
_item_description.description
;
Scalar coupling constant value
;
_item.name '_Theoretical_coupling_constant.Val'
_item.category_id 'Theoretical_coupling_constant'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Theoretical_coupling_constant.Val_min
_item_description.description
;
Minimum estimated value for a scalar coupling constant when a specific
defined value cannot be obtained.
;
_item.name '_Theoretical_coupling_constant.Val_min'
_item.category_id 'Theoretical_coupling_constant'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Theoretical_coupling_constant.Val_max
_item_description.description
;
Maximum estimated value for a scalar coupling constant when a specific
value cannot be obtained.
;
_item.name '_Theoretical_coupling_constant.Val_max'
_item.category_id 'Theoretical_coupling_constant'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Theoretical_coupling_constant.Val_err
_item_description.description
;
Estimated or measured error in the scalar coupling constant value.
;
_item.name '_Theoretical_coupling_constant.Val_err'
_item.category_id 'Theoretical_coupling_constant'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Theoretical_coupling_constant.Resonance_ID_1
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_Theoretical_coupling_constant.Resonance_ID_1'
_item.category_id 'Theoretical_coupling_constant'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_coupling_constant.Resonance_ID_2
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_Theoretical_coupling_constant.Resonance_ID_2'
_item.category_id 'Theoretical_coupling_constant'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_coupling_constant.Auth_entity_assembly_ID_1
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_Theoretical_coupling_constant.Auth_entity_assembly_ID_1'
_item.category_id 'Theoretical_coupling_constant'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Theoretical_coupling_constant.Auth_seq_ID_1
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Theoretical_coupling_constant.Auth_seq_ID_1'
_item.category_id 'Theoretical_coupling_constant'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__Theoretical_coupling_constant.Auth_comp_ID_1
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Theoretical_coupling_constant.Auth_comp_ID_1'
_item.category_id 'Theoretical_coupling_constant'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__Theoretical_coupling_constant.Auth_atom_ID_1
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Theoretical_coupling_constant.Auth_atom_ID_1'
_item.category_id 'Theoretical_coupling_constant'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__Theoretical_coupling_constant.Auth_entity_assembly_ID_2
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_Theoretical_coupling_constant.Auth_entity_assembly_ID_2'
_item.category_id 'Theoretical_coupling_constant'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Theoretical_coupling_constant.Auth_seq_ID_2
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Theoretical_coupling_constant.Auth_seq_ID_2'
_item.category_id 'Theoretical_coupling_constant'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__Theoretical_coupling_constant.Auth_comp_ID_2
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Theoretical_coupling_constant.Auth_comp_ID_2'
_item.category_id 'Theoretical_coupling_constant'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__Theoretical_coupling_constant.Auth_atom_ID_2
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Theoretical_coupling_constant.Auth_atom_ID_2'
_item.category_id 'Theoretical_coupling_constant'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__Theoretical_coupling_constant.Details
_item_description.description
;
Text providing additional information about the reported coupling constants.
;
_item.name '_Theoretical_coupling_constant.Details'
_item.category_id 'Theoretical_coupling_constant'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Theoretical_coupling_constant.Sf_ID
_item_description.description
;
Pointer to '_Theoretical_coupling_constant_list.Sf_ID'
;
_item.name '_Theoretical_coupling_constant.Sf_ID'
_item.category_id 'Theoretical_coupling_constant'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Theoretical_coupling_constant.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Theoretical_coupling_constant.Entry_ID'
_item.category_id 'Theoretical_coupling_constant'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Theoretical_coupling_constant.Theoretical_coupling_constant_list_ID
_item_description.description
;
Pointer to '_Theoretical_coupling_constant_list.ID'
;
_item.name '_Theoretical_coupling_constant.Theoretical_coupling_constant_list_ID'
_item.category_id 'Theoretical_coupling_constant'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Spectral_peak_list
_category.description
;
Items in the spectral_peak_list category provide information about a list of reported spectral peak characteristic values.
;
_category.id 'Spectral_peak_list'
loop_
_category_key.name
'_Spectral_peak_list.Entry_ID'
'_Spectral_peak_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'spectral_peak_list'
stop_
save_
save__Spectral_peak_list.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_Spectral_peak_list.Sf_category'
_item.category_id 'Spectral_peak_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Spectral_peak_list.Sf_framecode
_item_description.description
;
A descriptive label that uniquely identifies this list of spectral peaks.
;
_item.name '_Spectral_peak_list.Sf_framecode'
_item.category_id 'Spectral_peak_list'
_item.mandatory_code yes
_item_type.code 'framecode'
_item_default.value 'spectral_peak_list_1'
save_
save__Spectral_peak_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Spectral_peak_list.Entry_ID'
_item.category_id 'Spectral_peak_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Spectral_peak_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Spectral_peak_list.Sf_ID' 'Spectral_peak_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Spectral_peak_list.ID
_item_description.description
;
Spectral peak list ID
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Spectral_peak_list.ID' 'Spectral_peak_list' yes
'_Spectral_dim.Spectral_peak_list_ID' 'Spectral_dim' yes
'_Spectral_dim_transfer.Spectral_peak_list_ID' 'Spectral_dim_transfer' yes
'_Spectral_peak_software.Spectral_peak_list_ID' 'Spectral_peak_software' yes
'_Peak.Spectral_peak_list_ID' 'Peak' yes
'_Peak_general_char.Spectral_peak_list_ID' 'Peak_general_char' yes
'_Peak_char.Spectral_peak_list_ID' 'Peak_char' yes
'_Assigned_peak_chem_shift.Spectral_peak_list_ID' 'Assigned_peak_chem_shift' yes
'_Peak_row_format.Spectral_peak_list_ID' 'Peak_row_format' yes
'_Spectral_transition.Spectral_peak_list_ID' 'Spectral_transition' yes
'_Spectral_transition_general_char.Spectral_peak_list_ID' 'Spectral_transition_general_char' yes
'_Spectral_transition_char.Spectral_peak_list_ID' 'Spectral_transition_char' yes
'_Assigned_spectral_transition.Spectral_peak_list_ID' 'Assigned_spectral_transition' yes
'_Gen_dist_constraint.Spectral_peak_list_ID' 'Gen_dist_constraint' yes
'_Dist_constraint_value.Spectral_peak_list_ID' 'Dist_constraint_value' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Spectral_dim.Spectral_peak_list_ID' '_Spectral_peak_list.ID'
'_Spectral_dim_transfer.Spectral_peak_list_ID' '_Spectral_peak_list.ID'
'_Spectral_peak_software.Spectral_peak_list_ID' '_Spectral_peak_list.ID'
'_Peak.Spectral_peak_list_ID' '_Spectral_peak_list.ID'
'_Peak_general_char.Spectral_peak_list_ID' '_Spectral_peak_list.ID'
'_Peak_char.Spectral_peak_list_ID' '_Spectral_peak_list.ID'
'_Assigned_peak_chem_shift.Spectral_peak_list_ID' '_Spectral_peak_list.ID'
'_Peak_row_format.Spectral_peak_list_ID' '_Spectral_peak_list.ID'
'_Spectral_transition.Spectral_peak_list_ID' '_Spectral_peak_list.ID'
'_Spectral_transition_general_char.Spectral_peak_list_ID' '_Spectral_peak_list.ID'
'_Spectral_transition_char.Spectral_peak_list_ID' '_Spectral_peak_list.ID'
'_Assigned_spectral_transition.Spectral_peak_list_ID' '_Spectral_peak_list.ID'
'_Gen_dist_constraint.Spectral_peak_list_ID' '_Spectral_peak_list.ID'
'_Dist_constraint_value.Spectral_peak_list_ID' '_Spectral_peak_list.ID'
stop_
_item_type.code 'int'
save_
save__Spectral_peak_list.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Spectral_peak_list.Name'
_item.category_id 'Spectral_peak_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Spectral_peak_list.Data_file_name
_item_description.description
;
The name of the file submitted with this depostion that contains the quantitative
data for this saveframe.
;
_item.name '_Spectral_peak_list.Data_file_name'
_item.category_id 'Spectral_peak_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Spectral_peak_list.Sample_ID
_item_description.description
;
Pointer to '_Sample.ID'
;
_item.name '_Spectral_peak_list.Sample_ID'
_item.category_id 'Spectral_peak_list'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Spectral_peak_list.Sample_label
_item_description.description
;
Pointer to a saveframe of the category 'sample'
;
_item.name '_Spectral_peak_list.Sample_label'
_item.category_id 'Spectral_peak_list'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Spectral_peak_list.Sample_condition_list_ID
_item_description.description
;
Pointer to '_Sample_condition_list.ID'
;
_item.name '_Spectral_peak_list.Sample_condition_list_ID'
_item.category_id 'Spectral_peak_list'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Spectral_peak_list.Sample_condition_list_label
_item_description.description
;
The label for the set of experimental sample conditions used to collect
the NMR spectrum from which the peak list originated.
;
_item.name '_Spectral_peak_list.Sample_condition_list_label'
_item.category_id 'Spectral_peak_list'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Spectral_peak_list.Experiment_ID
_item_description.description
;
Pointer to '_Experiment.ID'
;
_item.name '_Spectral_peak_list.Experiment_ID'
_item.category_id 'Spectral_peak_list'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Spectral_peak_list.Experiment_name
_item_description.description
;
Pointer to a saveframe of the category 'NMR_spectrometer_expt'
;
_item.name '_Spectral_peak_list.Experiment_name'
_item.category_id 'Spectral_peak_list'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Spectral_peak_list.Experiment_class
_item_description.description
;
?
;
_item.name '_Spectral_peak_list.Experiment_class'
_item.category_id 'Spectral_peak_list'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'code'
loop_
_item_enumeration.value
_item_enumeration.detail
'H_H[C].through-space' ?
stop_
save_
save__Spectral_peak_list.Experiment_type
_item_description.description
;
?
;
_item.name '_Spectral_peak_list.Experiment_type'
_item.category_id 'Spectral_peak_list'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'code'
loop_
_item_enumeration.value
_item_enumeration.detail
13C-NOESY-HSQC ?
stop_
save_
save__Spectral_peak_list.Number_of_spectral_dimensions
_item_description.description
;
Number of dimension in the spectrum from which the peak list was extracted.
;
_item.name '_Spectral_peak_list.Number_of_spectral_dimensions'
_item.category_id 'Spectral_peak_list'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Spectral_peak_list.Chemical_shift_list
_item_description.description
;
?
;
_item.name '_Spectral_peak_list.Chemical_shift_list'
_item.category_id 'Spectral_peak_list'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Spectral_peak_list.Assigned_chem_shift_list_ID
_item_description.description
;
?
;
_item.name '_Spectral_peak_list.Assigned_chem_shift_list_ID'
_item.category_id 'Spectral_peak_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Spectral_peak_list.Assigned_chem_shift_list_label
_item_description.description
;
?
;
_item.name '_Spectral_peak_list.Assigned_chem_shift_list_label'
_item.category_id 'Spectral_peak_list'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Spectral_peak_list.Details
_item_description.description
;
Text describing the reported list of spectral peaks.
;
_item.name '_Spectral_peak_list.Details'
_item.category_id 'Spectral_peak_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Spectral_peak_list.Text_data_format
_item_description.description
;
The data format used to represent the spectral peak data as ASCII text
in the text block that is the value to the '_Spectral_peak_list.Text_data' tag.
;
_item.name '_Spectral_peak_list.Text_data_format'
_item.category_id 'Spectral_peak_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Spectral_peak_list.Text_data
_item_description.description
;
A set of spectral peak data formatted as ASCII text.
;
_item.name '_Spectral_peak_list.Text_data'
_item.category_id 'Spectral_peak_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save_Spectral_dim
_category.description
;
Items in the spectral_dim category describe the parameters of each dimension in the NMR experiment used to generate the spectral peak list.
;
_category.id 'Spectral_dim'
loop_
_category_key.name
'_Spectral_dim.ID'
'_Spectral_dim.Atom_type'
'_Spectral_dim.Spectral_region'
'_Spectral_dim.Entry_ID'
'_Spectral_dim.Spectral_peak_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'spectral_peak_list'
stop_
save_
save__Spectral_dim.ID
_item_description.description
;
An integer value that specifies the dimension of a multidimensional NMR
spectrum.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Spectral_dim.ID' 'Spectral_dim' yes
'_Spectral_dim_transfer.Spectral_dim_ID_1' 'Spectral_dim_transfer' yes
'_Spectral_dim_transfer.Spectral_dim_ID_2' 'Spectral_dim_transfer' yes
'_Peak_char.Spectral_dim_ID' 'Peak_char' yes
'_Assigned_peak_chem_shift.Spectral_dim_ID' 'Assigned_peak_chem_shift' yes
'_Spectral_transition_char.Spectral_dim_ID' 'Spectral_transition_char' yes
'_Assigned_spectral_transition.Spectral_dim_ID' 'Assigned_spectral_transition' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Spectral_dim_transfer.Spectral_dim_ID_1' '_Spectral_dim.ID'
'_Spectral_dim_transfer.Spectral_dim_ID_2' '_Spectral_dim.ID'
'_Peak_char.Spectral_dim_ID' '_Spectral_dim.ID'
'_Assigned_peak_chem_shift.Spectral_dim_ID' '_Spectral_dim.ID'
'_Spectral_transition_char.Spectral_dim_ID' '_Spectral_dim.ID'
'_Assigned_spectral_transition.Spectral_dim_ID' '_Spectral_dim.ID'
stop_
_item_type.code 'int'
loop_
_item_examples.case
;
2
;
stop_
save_
save__Spectral_dim.Axis_code
_item_description.description
;
?
;
_item.name '_Spectral_dim.Axis_code'
_item.category_id 'Spectral_dim'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Spectral_dim.Spectrometer_frequency
_item_description.description
;
?
;
_item.name '_Spectral_dim.Spectrometer_frequency'
_item.category_id 'Spectral_dim'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Spectral_dim.Atom_type
_item_description.description
;
The value for this tag is a standard IUPAC abbreviation for an element
(i.e., H, C, P, etc).
;
_item.name '_Spectral_dim.Atom_type'
_item.category_id 'Spectral_dim'
_item.mandatory_code yes
_item_type.code 'code'
loop_
_item_examples.case
;
C
;
stop_
save_
save__Spectral_dim.Atom_isotope_number
_item_description.description
;
The mass number for the specified atom.
;
_item.name '_Spectral_dim.Atom_isotope_number'
_item.category_id 'Spectral_dim'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
13
;
stop_
save_
save__Spectral_dim.Spectral_region
_item_description.description
;
A code defining the type of nuclei that would be expected to be observed
in the spectral region observed in the dimension of the spectrum.
;
_item.name '_Spectral_dim.Spectral_region'
_item.category_id 'Spectral_dim'
_item.mandatory_code yes
_item_type.code 'line'
loop_
_item_examples.case
;
CA
;
stop_
save_
save__Spectral_dim.Magnetization_linkage_ID
_item_description.description
;
The magnetization linkage ID is used to designate dimensions of a multidimensional
NMR experiment where the nuclei observed in the dimensions are directly
linked by a one bond scalar coupling. For example, the amide proton and amide
nitrogen in an 1H-15N HSQC experiment.
;
_item.name '_Spectral_dim.Magnetization_linkage_ID'
_item.category_id 'Spectral_dim'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Spectral_dim.Under_sampling_type
_item_description.description
;
The type of spectral folding caused by undersampling in the spectral dimension.
;
_item.name '_Spectral_dim.Under_sampling_type'
_item.category_id 'Spectral_dim'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag yes
_item_type.code 'code'
loop_
_item_enumeration.value
_item_enumeration.detail
aliased ?
folded ?
'not observed' ?
stop_
loop_
_item_examples.case
;
aliased
;
stop_
save_
save__Spectral_dim.Sweep_width
_item_description.description
;
The width of the spectral window observed in Hz or ppm.
;
_item.name '_Spectral_dim.Sweep_width'
_item.category_id 'Spectral_dim'
_item.mandatory_code no
_item_type.code 'float'
loop_
_item_examples.case
;
6132.234
;
stop_
save_
save__Spectral_dim.Sweep_width_units
_item_description.description
;
The units for the sweep width value (Hz or ppm)
;
_item.name '_Spectral_dim.Sweep_width_units'
_item.category_id 'Spectral_dim'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag yes
_item_type.code 'code'
loop_
_item_enumeration.value
_item_enumeration.detail
Hz Hertz
ppm 'parts per million'
stop_
loop_
_item_examples.case
;
ppm
;
stop_
save_
save__Spectral_dim.Value_first_point
_item_description.description
;
?
;
_item.name '_Spectral_dim.Value_first_point'
_item.category_id 'Spectral_dim'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Spectral_dim.Absolute_peak_positions
_item_description.description
;
?
;
_item.name '_Spectral_dim.Absolute_peak_positions'
_item.category_id 'Spectral_dim'
_item.mandatory_code no
_item_type.code 'yes_no'
save_
save__Spectral_dim.Acquisition
_item_description.description
;
?
;
_item.name '_Spectral_dim.Acquisition'
_item.category_id 'Spectral_dim'
_item.mandatory_code no
_item_type.code 'yes_no'
save_
save__Spectral_dim.Center_frequency_offset
_item_description.description
;
?
;
_item.name '_Spectral_dim.Center_frequency_offset'
_item.category_id 'Spectral_dim'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Spectral_dim.Encoding_code
_item_description.description
;
Code describing how information from one spectral dimension has been encoded
in another dimension in for example a reduced dimensionality experiment.
;
_item.name '_Spectral_dim.Encoding_code'
_item.category_id 'Spectral_dim'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
CO in CA
;
stop_
save_
save__Spectral_dim.Encoded_reduced_dimension_ID
_item_description.description
;
The spectral dimension in a reduced dimensionality experiment that is the
source of the magnetization that has been encoded.
;
_item.name '_Spectral_dim.Encoded_reduced_dimension_ID'
_item.category_id 'Spectral_dim'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
3
;
stop_
save_
save__Spectral_dim.Sf_ID
_item_description.description
;
Pointer to '_Spectral_peak_list.Sf_ID'
;
_item.name '_Spectral_dim.Sf_ID'
_item.category_id 'Spectral_dim'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Spectral_dim.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Spectral_dim.Entry_ID'
_item.category_id 'Spectral_dim'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Spectral_dim.Spectral_peak_list_ID
_item_description.description
;
Pointer to '_Spectral_peak_list.ID'
;
_item.name '_Spectral_dim.Spectral_peak_list_ID'
_item.category_id 'Spectral_dim'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Spectral_dim_transfer
_category.description
;
category description not available
;
_category.id 'Spectral_dim_transfer'
loop_
_category_key.name
'_Spectral_dim_transfer.Spectral_dim_ID_1'
'_Spectral_dim_transfer.Spectral_dim_ID_2'
'_Spectral_dim_transfer.Entry_ID'
'_Spectral_dim_transfer.Spectral_peak_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'spectral_peak_list'
stop_
save_
save__Spectral_dim_transfer.Spectral_dim_ID_1
_item_description.description
;
?
;
_item.name '_Spectral_dim_transfer.Spectral_dim_ID_1'
_item.category_id 'Spectral_dim_transfer'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Spectral_dim_transfer.Spectral_dim_ID_2
_item_description.description
;
?
;
_item.name '_Spectral_dim_transfer.Spectral_dim_ID_2'
_item.category_id 'Spectral_dim_transfer'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Spectral_dim_transfer.Indirect
_item_description.description
;
?
;
_item.name '_Spectral_dim_transfer.Indirect'
_item.category_id 'Spectral_dim_transfer'
_item.mandatory_code no
_item_type.code 'yes_no'
save_
save__Spectral_dim_transfer.Type
_item_description.description
;
?
;
_item.name '_Spectral_dim_transfer.Type'
_item.category_id 'Spectral_dim_transfer'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
onebond 'Any transfer that connects only directly bonded atoms in this experiment'
jcoupling 'Transfer via direct J coupling over one or more bonds'
jmultibond 'Transfer via direct J coupling over multiple bonds'
relayed 'Transfer via multiple successive J coupling steps (TOCSY relay)'
relayed-alternate 'Relayed transfer where peaks from an odd resp. even number of transfer steps have opposite sign'
through-space 'Any transfer that does not go through the covalent bonded skeleton (NOESY ROESY ... but also J coupling through hydrogen bonds)'
stop_
save_
save__Spectral_dim_transfer.Sf_ID
_item_description.description
;
?
;
_item.name '_Spectral_dim_transfer.Sf_ID'
_item.category_id 'Spectral_dim_transfer'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Spectral_dim_transfer.Entry_ID
_item_description.description
;
?
;
_item.name '_Spectral_dim_transfer.Entry_ID'
_item.category_id 'Spectral_dim_transfer'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Spectral_dim_transfer.Spectral_peak_list_ID
_item_description.description
;
?
;
_item.name '_Spectral_dim_transfer.Spectral_peak_list_ID'
_item.category_id 'Spectral_dim_transfer'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Spectral_peak_software
_category.description
;
Items in the spectral_peak_software category provide pointers to the software category and methods category where descriptions of software applications and methods can be found.
;
_category.id 'Spectral_peak_software'
loop_
_category_key.name
'_Spectral_peak_software.Software_ID'
'_Spectral_peak_software.Entry_ID'
'_Spectral_peak_software.Spectral_peak_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'spectral_peak_list'
stop_
save_
save__Spectral_peak_software.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_Spectral_peak_software.Software_ID'
_item.category_id 'Spectral_peak_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Spectral_peak_software.Software_label
_item_description.description
;
Pointer to a saveframe of the category 'software'
;
_item.name '_Spectral_peak_software.Software_label'
_item.category_id 'Spectral_peak_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Spectral_peak_software.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_Spectral_peak_software.Method_ID'
_item.category_id 'Spectral_peak_software'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Spectral_peak_software.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_Spectral_peak_software.Method_label'
_item.category_id 'Spectral_peak_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Spectral_peak_software.Sf_ID
_item_description.description
;
Pointer to '_Spectral_peak_list.Sf_ID'
;
_item.name '_Spectral_peak_software.Sf_ID'
_item.category_id 'Spectral_peak_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Spectral_peak_software.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Spectral_peak_software.Entry_ID'
_item.category_id 'Spectral_peak_software'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Spectral_peak_software.Spectral_peak_list_ID
_item_description.description
;
Pointer to '_Spectral_peak_list.ID'
;
_item.name '_Spectral_peak_software.Spectral_peak_list_ID'
_item.category_id 'Spectral_peak_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Peak
_category.description
;
Items in the peak category define the identification code for the peaks in an NMR spectrum and the figure of merit for each peak.
;
_category.id 'Peak'
loop_
_category_key.name
'_Peak.ID'
'_Peak.Entry_ID'
'_Peak.Spectral_peak_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'spectral_peak_list'
stop_
save_
save__Peak.Index_ID
_item_description.description
;
?
;
_item.name '_Peak.Index_ID'
_item.category_id 'Peak'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Peak.ID
_item_description.description
;
Unique identifier for the spectral peak.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Peak.ID' 'Peak' yes
'_Peak_general_char.Peak_ID' 'Peak_general_char' yes
'_Peak_char.Peak_ID' 'Peak_char' yes
'_Assigned_peak_chem_shift.Peak_ID' 'Assigned_peak_chem_shift' yes
'_Peak_row_format.ID' 'Peak_row_format' yes
'_Spectral_transition.Peak_ID' 'Spectral_transition' yes
'_Spectral_transition_general_char.Peak_ID' 'Spectral_transition_general_char' yes
'_Spectral_transition_char.Peak_ID' 'Spectral_transition_char' yes
'_Assigned_spectral_transition.Peak_ID' 'Assigned_spectral_transition' yes
'_Gen_dist_constraint.Spectral_peak_ID' 'Gen_dist_constraint' yes
'_Dist_constraint_value.Spectral_peak_ID' 'Dist_constraint_value' yes
'_Peak_constraint_link.Peak_ID' 'Peak_constraint_link' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Peak_general_char.Peak_ID' '_Peak.ID'
'_Peak_char.Peak_ID' '_Peak.ID'
'_Assigned_peak_chem_shift.Peak_ID' '_Peak.ID'
'_Peak_row_format.ID' '_Peak.ID'
'_Spectral_transition.Peak_ID' '_Peak.ID'
'_Spectral_transition_general_char.Peak_ID' '_Peak.ID'
'_Spectral_transition_char.Peak_ID' '_Peak.ID'
'_Assigned_spectral_transition.Peak_ID' '_Peak.ID'
'_Gen_dist_constraint.Spectral_peak_ID' '_Peak.ID'
'_Dist_constraint_value.Spectral_peak_ID' '_Peak.ID'
'_Peak_constraint_link.Peak_ID' '_Peak.ID'
stop_
_item_type.code 'int'
save_
save__Peak.Figure_of_merit
_item_description.description
;
A quantitative or qualitative value that provides a measure of certainty
that the peak listed represents a real piece of data.
;
_item.name '_Peak.Figure_of_merit'
_item.category_id 'Peak'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak.Restraint
_item_description.description
;
Yes or no is this peak related to a constraint used to determine the three
dimensional structure of the molecular system.
;
_item.name '_Peak.Restraint'
_item.category_id 'Peak'
_item.mandatory_code no
_item_type.code 'yes_no'
save_
save__Peak.Details
_item_description.description
;
Text providing additional information regarding the spectral peak.
;
_item.name '_Peak.Details'
_item.category_id 'Peak'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Peak.Sf_ID
_item_description.description
;
Pointer to '_Spectral_peak_list.Sf_ID'
;
_item.name '_Peak.Sf_ID'
_item.category_id 'Peak'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Peak.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Peak.Entry_ID'
_item.category_id 'Peak'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Peak.Spectral_peak_list_ID
_item_description.description
;
Pointer to '_Spectral_peak_list.ID'
;
_item.name '_Peak.Spectral_peak_list_ID'
_item.category_id 'Peak'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Peak_general_char
_category.description
;
Items in the peak_general_char category provide quantitative information about the peak that is not specific to individual dimensions of the spectral data.
;
_category.id 'Peak_general_char'
loop_
_category_key.name
'_Peak_general_char.Peak_ID'
'_Peak_general_char.Intensity_val'
'_Peak_general_char.Entry_ID'
'_Peak_general_char.Spectral_peak_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'spectral_peak_list'
stop_
save_
save__Peak_general_char.Peak_ID
_item_description.description
;
Pointer to '_Peak.ID'
;
_item.name '_Peak_general_char.Peak_ID'
_item.category_id 'Peak_general_char'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Peak_general_char.Intensity_val
_item_description.description
;
Value for the intensity of the peak.
;
_item.name '_Peak_general_char.Intensity_val'
_item.category_id 'Peak_general_char'
_item.mandatory_code yes
_item_type.code 'float'
save_
save__Peak_general_char.Intensity_val_err
_item_description.description
;
Error in the value for the intensity of the peak.
;
_item.name '_Peak_general_char.Intensity_val_err'
_item.category_id 'Peak_general_char'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_general_char.Measurement_method
_item_description.description
;
Method used to determine the intensity value for the peak.
;
_item.name '_Peak_general_char.Measurement_method'
_item.category_id 'Peak_general_char'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
'absolute height' ?
height ?
'relative height' ?
volume ?
'number of contours' ?
integration ?
stop_
loop_
_item_examples.case
;
height
;
stop_
save_
save__Peak_general_char.Sf_ID
_item_description.description
;
Pointer to '_Spectral_peak_list.Sf_ID'
;
_item.name '_Peak_general_char.Sf_ID'
_item.category_id 'Peak_general_char'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Peak_general_char.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Peak_general_char.Entry_ID'
_item.category_id 'Peak_general_char'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Peak_general_char.Spectral_peak_list_ID
_item_description.description
;
Pointer to '_Spectral_peak_list.ID'
;
_item.name '_Peak_general_char.Spectral_peak_list_ID'
_item.category_id 'Peak_general_char'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Peak_char
_category.description
;
Items in the peak_char category provide quantitative information about the peak that is specific to the dimensions of the spectral data.
;
_category.id 'Peak_char'
loop_
_category_key.name
'_Peak_char.Peak_ID'
'_Peak_char.Spectral_dim_ID'
'_Peak_char.Entry_ID'
'_Peak_char.Spectral_peak_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'spectral_peak_list'
stop_
save_
save__Peak_char.Peak_ID
_item_description.description
;
Pointer to '_Peak.ID'
;
_item.name '_Peak_char.Peak_ID'
_item.category_id 'Peak_char'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Peak_char.Spectral_dim_ID
_item_description.description
;
Pointer to '_Spectral_dim.ID'
;
_item.name '_Peak_char.Spectral_dim_ID'
_item.category_id 'Peak_char'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Peak_char.Chem_shift_val
_item_description.description
;
Chem shift val
;
_item.name '_Peak_char.Chem_shift_val'
_item.category_id 'Peak_char'
_item.mandatory_code yes
_item_type.code 'float'
save_
save__Peak_char.Chem_shift_val_err
_item_description.description
;
Chem shift val err
;
_item.name '_Peak_char.Chem_shift_val_err'
_item.category_id 'Peak_char'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_char.Line_width_val
_item_description.description
;
Line width val
;
_item.name '_Peak_char.Line_width_val'
_item.category_id 'Peak_char'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_char.Line_width_val_err
_item_description.description
;
Line width val err
;
_item.name '_Peak_char.Line_width_val_err'
_item.category_id 'Peak_char'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_char.Phase_val
_item_description.description
;
Phase val
;
_item.name '_Peak_char.Phase_val'
_item.category_id 'Peak_char'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_char.Phase_val_err
_item_description.description
;
Phase val err
;
_item.name '_Peak_char.Phase_val_err'
_item.category_id 'Peak_char'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_char.Decay_rate_val
_item_description.description
;
Decay rate val
;
_item.name '_Peak_char.Decay_rate_val'
_item.category_id 'Peak_char'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_char.Decay_rate_val_err
_item_description.description
;
Decay rate val err
;
_item.name '_Peak_char.Decay_rate_val_err'
_item.category_id 'Peak_char'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_char.Coupling_pattern
_item_description.description
;
A code that describes the type of coupling pattern observed for the NMR
spectral peak.
;
_item.name '_Peak_char.Coupling_pattern'
_item.category_id 'Peak_char'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
d doublet
dd 'doublet of doublets'
ddd 'doublet of doublets of doublets'
dm 'doublet of multiplets'
dt 'doublet of triplets'
hxt hextet
hpt heptet
m multiplet
q quartet
qd 'quartet of doublets'
qn quintet
s singlet
sxt sextet
t triplet
td 'triplet of doublets'
LR 'long-range coupling'
1JCH 'one J carbon-proton couplings'
stop_
save_
save__Peak_char.Bounding_box_upper_val
_item_description.description
;
The upper chemical shift value in the defined spectral dimension for a
bounding box used to define the region of the NMR spectrum that contains the observed
peak.
;
_item.name '_Peak_char.Bounding_box_upper_val'
_item.category_id 'Peak_char'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_char.Bounding_box_lower_val
_item_description.description
;
The upper chemical shift value in the defined spectral dimension for a
bounding box used to define the region of the NMR spectrum that contains the observed
peak.
;
_item.name '_Peak_char.Bounding_box_lower_val'
_item.category_id 'Peak_char'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_char.Bounding_box_range_val
_item_description.description
;
Range value for a bounding box used to define the region of a NMR spectrum
where an observed peak is located, when the bounding box is defined by a range
in chemical shift centered on the peak chemical shift.
;
_item.name '_Peak_char.Bounding_box_range_val'
_item.category_id 'Peak_char'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_char.Details
_item_description.description
;
Text describing the characteristics for an observed peak.
;
_item.name '_Peak_char.Details'
_item.category_id 'Peak_char'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Peak_char.Derivation_method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_Peak_char.Derivation_method_ID'
_item.category_id 'Peak_char'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_char.Sf_ID
_item_description.description
;
Pointer to '_Spectral_peak_list.Sf_ID'
;
_item.name '_Peak_char.Sf_ID'
_item.category_id 'Peak_char'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Peak_char.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Peak_char.Entry_ID'
_item.category_id 'Peak_char'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Peak_char.Spectral_peak_list_ID
_item_description.description
;
Pointer to '_Spectral_peak_list.ID'
;
_item.name '_Peak_char.Spectral_peak_list_ID'
_item.category_id 'Peak_char'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Assigned_peak_chem_shift
_category.description
;
Items in the assigned_peak_chem_shift category define the atom(s) assigned to individual peaks in the spectral peak list.
;
_category.id 'Assigned_peak_chem_shift'
loop_
_category_key.name
'_Assigned_peak_chem_shift.Peak_ID'
'_Assigned_peak_chem_shift.Spectral_dim_ID'
'_Assigned_peak_chem_shift.Entry_ID'
'_Assigned_peak_chem_shift.Spectral_peak_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'spectral_peak_list'
stop_
save_
save__Assigned_peak_chem_shift.Peak_ID
_item_description.description
;
Pointer to '_Peak.ID'
;
_item.name '_Assigned_peak_chem_shift.Peak_ID'
_item.category_id 'Assigned_peak_chem_shift'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Assigned_peak_chem_shift.Spectral_dim_ID
_item_description.description
;
Pointer to '_Spectral_dim.ID'
;
_item.name '_Assigned_peak_chem_shift.Spectral_dim_ID'
_item.category_id 'Assigned_peak_chem_shift'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Assigned_peak_chem_shift.Set_ID
_item_description.description
;
The Set ID allows assigned peaks to be grouped. This might be by spin-system
or other form of grouping implemented by software or by the user.
;
_item.name '_Assigned_peak_chem_shift.Set_ID'
_item.category_id 'Assigned_peak_chem_shift'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Assigned_peak_chem_shift.Magnetization_linkage_ID
_item_description.description
;
The Magnetization linkage ID is used to group peaks that may be related
through a magnetization transfer event.
;
_item.name '_Assigned_peak_chem_shift.Magnetization_linkage_ID'
_item.category_id 'Assigned_peak_chem_shift'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Assigned_peak_chem_shift.Assembly_atom_ID
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Assigned_peak_chem_shift.Assembly_atom_ID'
_item.category_id 'Assigned_peak_chem_shift'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Assigned_peak_chem_shift.Val
_item_description.description
;
The quantitative chemical shift value assigned to the peak.
;
_item.name '_Assigned_peak_chem_shift.Val'
_item.category_id 'Assigned_peak_chem_shift'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Assigned_peak_chem_shift.Contribution_fractional_val
_item_description.description
;
The fraction of a peak assigned to this peak ID.
;
_item.name '_Assigned_peak_chem_shift.Contribution_fractional_val'
_item.category_id 'Assigned_peak_chem_shift'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Assigned_peak_chem_shift.Figure_of_merit
_item_description.description
;
Figure of merit for the assignment of the atom to the reported chemical
shift value.
;
_item.name '_Assigned_peak_chem_shift.Figure_of_merit'
_item.category_id 'Assigned_peak_chem_shift'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Assigned_peak_chem_shift.Assigned_chem_shift_list_ID
_item_description.description
;
Pointer to '_Assigned_chem_shift_list.ID'
;
_item.name '_Assigned_peak_chem_shift.Assigned_chem_shift_list_ID'
_item.category_id 'Assigned_peak_chem_shift'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Assigned_peak_chem_shift.Atom_chem_shift_ID
_item_description.description
;
Pointer to '_Atom_chem_shift.ID'
;
_item.name '_Assigned_peak_chem_shift.Atom_chem_shift_ID'
_item.category_id 'Assigned_peak_chem_shift'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Assigned_peak_chem_shift.Entity_assembly_ID
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Assigned_peak_chem_shift.Entity_assembly_ID'
_item.category_id 'Assigned_peak_chem_shift'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Assigned_peak_chem_shift.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Assigned_peak_chem_shift.Entity_ID'
_item.category_id 'Assigned_peak_chem_shift'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Assigned_peak_chem_shift.Comp_index_ID
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Assigned_peak_chem_shift.Comp_index_ID'
_item.category_id 'Assigned_peak_chem_shift'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Assigned_peak_chem_shift.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Assigned_peak_chem_shift.Comp_ID'
_item.category_id 'Assigned_peak_chem_shift'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Assigned_peak_chem_shift.Atom_ID
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Assigned_peak_chem_shift.Atom_ID'
_item.category_id 'Assigned_peak_chem_shift'
_item.mandatory_code no
_item_type.code 'atcode'
save_
save__Assigned_peak_chem_shift.Ambiguity_code
_item_description.description
;
?
;
_item.name '_Assigned_peak_chem_shift.Ambiguity_code'
_item.category_id 'Assigned_peak_chem_shift'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Assigned_peak_chem_shift.Ambiguity_set_ID
_item_description.description
;
?
;
_item.name '_Assigned_peak_chem_shift.Ambiguity_set_ID'
_item.category_id 'Assigned_peak_chem_shift'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Assigned_peak_chem_shift.Auth_atom_peak_num
_item_description.description
;
An alternative identifier found in the original peak list data that is
a pointer to information in another author provided data table or file. Note that
the value does not need to to the value for Peak_ID.
;
_item.name '_Assigned_peak_chem_shift.Auth_atom_peak_num'
_item.category_id 'Assigned_peak_chem_shift'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Assigned_peak_chem_shift.Auth_entity_ID
_item_description.description
;
An alternative identifier for Entity_ID that may be provided by an author
in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not need to
correspond to the value for Entity_ID.
;
_item.name '_Assigned_peak_chem_shift.Auth_entity_ID'
_item.category_id 'Assigned_peak_chem_shift'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Assigned_peak_chem_shift.Auth_seq_ID
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Assigned_peak_chem_shift.Auth_seq_ID'
_item.category_id 'Assigned_peak_chem_shift'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Assigned_peak_chem_shift.Auth_comp_ID
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Assigned_peak_chem_shift.Auth_comp_ID'
_item.category_id 'Assigned_peak_chem_shift'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Assigned_peak_chem_shift.Auth_atom_ID
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Assigned_peak_chem_shift.Auth_atom_ID'
_item.category_id 'Assigned_peak_chem_shift'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Assigned_peak_chem_shift.Auth_ambiguity_code
_item_description.description
;
?
;
_item.name '_Assigned_peak_chem_shift.Auth_ambiguity_code'
_item.category_id 'Assigned_peak_chem_shift'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Assigned_peak_chem_shift.Auth_ambiguity_set_ID
_item_description.description
;
?
;
_item.name '_Assigned_peak_chem_shift.Auth_ambiguity_set_ID'
_item.category_id 'Assigned_peak_chem_shift'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Assigned_peak_chem_shift.Auth_amb_atom_grp_ID
_item_description.description
;
?
;
_item.name '_Assigned_peak_chem_shift.Auth_amb_atom_grp_ID'
_item.category_id 'Assigned_peak_chem_shift'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Assigned_peak_chem_shift.Resonance_ID
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_Assigned_peak_chem_shift.Resonance_ID'
_item.category_id 'Assigned_peak_chem_shift'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Assigned_peak_chem_shift.Details
_item_description.description
;
Text describing the reported spectral peak assignment.
;
_item.name '_Assigned_peak_chem_shift.Details'
_item.category_id 'Assigned_peak_chem_shift'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Assigned_peak_chem_shift.Sf_ID
_item_description.description
;
Pointer to '_Spectral_peak_list.Sf_ID'
;
_item.name '_Assigned_peak_chem_shift.Sf_ID'
_item.category_id 'Assigned_peak_chem_shift'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Assigned_peak_chem_shift.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Assigned_peak_chem_shift.Entry_ID'
_item.category_id 'Assigned_peak_chem_shift'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Assigned_peak_chem_shift.Spectral_peak_list_ID
_item_description.description
;
Pointer to '_Spectral_peak_list.ID'
;
_item.name '_Assigned_peak_chem_shift.Spectral_peak_list_ID'
_item.category_id 'Assigned_peak_chem_shift'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Peak_row_format
_category.description
;
Items in the peak_row_format category describe the characteristics and assignments for the spectral peaks in a single row format.
;
_category.id 'Peak_row_format'
loop_
_category_key.name
'_Peak_row_format.ID'
'_Peak_row_format.Entry_ID'
'_Peak_row_format.Spectral_peak_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'spectral_peak_list'
stop_
save_
save__Peak_row_format.Index_ID
_item_description.description
;
?
;
_item.name '_Peak_row_format.Index_ID'
_item.category_id 'Peak_row_format'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Peak_row_format.ID
_item_description.description
;
Pointer to '_Peak.ID'
;
_item.name '_Peak_row_format.ID'
_item.category_id 'Peak_row_format'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Peak_row_format.Volume
_item_description.description
;
?
;
_item.name '_Peak_row_format.Volume'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Volume_uncertainty
_item_description.description
;
?
;
_item.name '_Peak_row_format.Volume_uncertainty'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Height
_item_description.description
;
?
;
_item.name '_Peak_row_format.Height'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Height_uncertainty
_item_description.description
;
?
;
_item.name '_Peak_row_format.Height_uncertainty'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Figure_of_merit
_item_description.description
;
A quantitative or qualitative value that provides a measure of certainty
that the peak listed represents a real piece of data.
;
_item.name '_Peak_row_format.Figure_of_merit'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Restraint
_item_description.description
;
Yes or no is this peak related to a constraint used to determine the three
dimensional structure of the molecular system.
;
_item.name '_Peak_row_format.Restraint'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'yes_no'
save_
save__Peak_row_format.Position_1
_item_description.description
;
Peak chemical shift value for this dimension in the spectrum
;
_item.name '_Peak_row_format.Position_1'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Position_uncertainty_1
_item_description.description
;
Peak chemical shift value error
;
_item.name '_Peak_row_format.Position_uncertainty_1'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Line_width_1
_item_description.description
;
Peak line width value for this dimension in the spectrum
;
_item.name '_Peak_row_format.Line_width_1'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Line_width_uncertainty_1
_item_description.description
;
Peak line width value error
;
_item.name '_Peak_row_format.Line_width_uncertainty_1'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Position_2
_item_description.description
;
Peak chemical shift value for this dimension in the spectrum
;
_item.name '_Peak_row_format.Position_2'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Position_uncertainty_2
_item_description.description
;
Peak chemical shift value error
;
_item.name '_Peak_row_format.Position_uncertainty_2'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Line_width_2
_item_description.description
;
Peak line width value for this dimension in the spectrum
;
_item.name '_Peak_row_format.Line_width_2'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Line_width_uncertainty_2
_item_description.description
;
Peak line width value error
;
_item.name '_Peak_row_format.Line_width_uncertainty_2'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Position_3
_item_description.description
;
Peak chemical shift value for this dimension in the spectrum
;
_item.name '_Peak_row_format.Position_3'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Position_uncertainty_3
_item_description.description
;
Peak chemical shift value error
;
_item.name '_Peak_row_format.Position_uncertainty_3'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Line_width_3
_item_description.description
;
Peak line width value for this dimension in the spectrum
;
_item.name '_Peak_row_format.Line_width_3'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Line_width_uncertainty_3
_item_description.description
;
Peak line width value error
;
_item.name '_Peak_row_format.Line_width_uncertainty_3'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Position_4
_item_description.description
;
Peak chemical shift value for this dimension in the spectrum
;
_item.name '_Peak_row_format.Position_4'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Position_uncertainty_4
_item_description.description
;
Peak chemical shift value error
;
_item.name '_Peak_row_format.Position_uncertainty_4'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Line_width_4
_item_description.description
;
Peak line width value for this dimension in the spectrum
;
_item.name '_Peak_row_format.Line_width_4'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Line_width_uncertainty_4
_item_description.description
;
Peak line width value error
;
_item.name '_Peak_row_format.Line_width_uncertainty_4'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Position_5
_item_description.description
;
Peak chemical shift value for this dimension in the spectrum
;
_item.name '_Peak_row_format.Position_5'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Position_uncertainty_5
_item_description.description
;
Peak chemical shift value error
;
_item.name '_Peak_row_format.Position_uncertainty_5'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Line_width_5
_item_description.description
;
Peak line width value for this dimension in the spectrum
;
_item.name '_Peak_row_format.Line_width_5'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Line_width_uncertainty_5
_item_description.description
;
Peak line width value error
;
_item.name '_Peak_row_format.Line_width_uncertainty_5'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Position_6
_item_description.description
;
Peak chemical shift value for this dimension in the spectrum
;
_item.name '_Peak_row_format.Position_6'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Position_uncertainty_6
_item_description.description
;
Peak chemical shift value error
;
_item.name '_Peak_row_format.Position_uncertainty_6'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Line_width_6
_item_description.description
;
Peak line width value for this dimension in the spectrum
;
_item.name '_Peak_row_format.Line_width_6'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Line_width_uncertainty_6
_item_description.description
;
Peak line width value error
;
_item.name '_Peak_row_format.Line_width_uncertainty_6'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Position_7
_item_description.description
;
Peak chemical shift value for this dimension in the spectrum
;
_item.name '_Peak_row_format.Position_7'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Position_uncertainty_7
_item_description.description
;
Peak chemical shift value error
;
_item.name '_Peak_row_format.Position_uncertainty_7'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Line_width_7
_item_description.description
;
Peak line width value for this dimension in the spectrum
;
_item.name '_Peak_row_format.Line_width_7'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Line_width_uncertainty_7
_item_description.description
;
Peak line width value error
;
_item.name '_Peak_row_format.Line_width_uncertainty_7'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Position_8
_item_description.description
;
Peak chemical shift value for this dimension in the spectrum
;
_item.name '_Peak_row_format.Position_8'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Position_uncertainty_8
_item_description.description
;
Peak chemical shift value error
;
_item.name '_Peak_row_format.Position_uncertainty_8'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Line_width_8
_item_description.description
;
Peak line width value for this dimension in the spectrum
;
_item.name '_Peak_row_format.Line_width_8'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Line_width_uncertainty_8
_item_description.description
;
Peak line width value error
;
_item.name '_Peak_row_format.Line_width_uncertainty_8'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Position_9
_item_description.description
;
Peak chemical shift value for this dimension in the spectrum
;
_item.name '_Peak_row_format.Position_9'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Position_uncertainty_9
_item_description.description
;
Peak chemical shift value error
;
_item.name '_Peak_row_format.Position_uncertainty_9'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Line_width_9
_item_description.description
;
Peak line width value for this dimension in the spectrum
;
_item.name '_Peak_row_format.Line_width_9'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Line_width_uncertainty_9
_item_description.description
;
Peak line width value error
;
_item.name '_Peak_row_format.Line_width_uncertainty_9'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Position_10
_item_description.description
;
Peak chemical shift value for this dimension in the spectrum
;
_item.name '_Peak_row_format.Position_10'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Position_uncertainty_10
_item_description.description
;
Peak chemical shift value error
;
_item.name '_Peak_row_format.Position_uncertainty_10'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Line_width_10
_item_description.description
;
Peak line width value for this dimension in the spectrum
;
_item.name '_Peak_row_format.Line_width_10'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Line_width_uncertainty_10
_item_description.description
;
Peak line width value error
;
_item.name '_Peak_row_format.Line_width_uncertainty_10'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Position_11
_item_description.description
;
Peak chemical shift value for this dimension in the spectrum
;
_item.name '_Peak_row_format.Position_11'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Position_uncertainty_11
_item_description.description
;
Peak chemical shift value error
;
_item.name '_Peak_row_format.Position_uncertainty_11'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Line_width_11
_item_description.description
;
Peak line width value for this dimension in the spectrum
;
_item.name '_Peak_row_format.Line_width_11'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Line_width_uncertainty_11
_item_description.description
;
Peak line width value error
;
_item.name '_Peak_row_format.Line_width_uncertainty_11'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Position_12
_item_description.description
;
Peak chemical shift value for this dimension in the spectrum
;
_item.name '_Peak_row_format.Position_12'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Position_uncertainty_12
_item_description.description
;
Peak chemical shift value error
;
_item.name '_Peak_row_format.Position_uncertainty_12'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Line_width_12
_item_description.description
;
Peak line width value for this dimension in the spectrum
;
_item.name '_Peak_row_format.Line_width_12'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Line_width_uncertainty_12
_item_description.description
;
Peak line width value error
;
_item.name '_Peak_row_format.Line_width_uncertainty_12'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Position_13
_item_description.description
;
Peak chemical shift value for this dimension in the spectrum
;
_item.name '_Peak_row_format.Position_13'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Position_uncertainty_13
_item_description.description
;
Peak chemical shift value error
;
_item.name '_Peak_row_format.Position_uncertainty_13'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Line_width_13
_item_description.description
;
Peak line width value for this dimension in the spectrum
;
_item.name '_Peak_row_format.Line_width_13'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Line_width_uncertainty_13
_item_description.description
;
Peak line width value error
;
_item.name '_Peak_row_format.Line_width_uncertainty_13'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Position_14
_item_description.description
;
Peak chemical shift value for this dimension in the spectrum
;
_item.name '_Peak_row_format.Position_14'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Position_uncertainty_14
_item_description.description
;
Peak chemical shift value error
;
_item.name '_Peak_row_format.Position_uncertainty_14'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Line_width_14
_item_description.description
;
Peak line width value for this dimension in the spectrum
;
_item.name '_Peak_row_format.Line_width_14'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Line_width_uncertainty_14
_item_description.description
;
Peak line width value error
;
_item.name '_Peak_row_format.Line_width_uncertainty_14'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Position_15
_item_description.description
;
Peak chemical shift value for this dimension in the spectrum
;
_item.name '_Peak_row_format.Position_15'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Position_uncertainty_15
_item_description.description
;
Peak chemical shift value error
;
_item.name '_Peak_row_format.Position_uncertainty_15'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Line_width_15
_item_description.description
;
Peak line width value for this dimension in the spectrum
;
_item.name '_Peak_row_format.Line_width_15'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Line_width_uncertainty_15
_item_description.description
;
Peak line width value error
;
_item.name '_Peak_row_format.Line_width_uncertainty_15'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Peak_row_format.Entity_assembly_ID_1
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Peak_row_format.Entity_assembly_ID_1'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Entity_ID_1
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Peak_row_format.Entity_ID_1'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Comp_index_ID_1
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Peak_row_format.Comp_index_ID_1'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Seq_ID_1
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Peak_row_format.Seq_ID_1'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Comp_ID_1
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Peak_row_format.Comp_ID_1'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Atom_ID_1
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Peak_row_format.Atom_ID_1'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'atcode'
save_
save__Peak_row_format.Ambiguity_code_1
_item_description.description
;
Ambiguity codes are used to define chemical shifts that have not been assigned
to specific atoms in the molecule studied. Ambiguity in chemical shifts
may exist at several different levels, stereospecific ambiguity, intra and inter
residue ambiguities, etc.
;
_item.name '_Peak_row_format.Ambiguity_code_1'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Ambiguity_set_ID_1
_item_description.description
;
The ambiguity_set_ID defines those chemical shifts with ambiguity codes
of 4, 5, or 6 that form a known set of related chemical shift assignments.
;
_item.name '_Peak_row_format.Ambiguity_set_ID_1'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Entity_assembly_ID_2
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Peak_row_format.Entity_assembly_ID_2'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Entity_ID_2
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Peak_row_format.Entity_ID_2'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Comp_index_ID_2
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Peak_row_format.Comp_index_ID_2'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Seq_ID_2
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Peak_row_format.Seq_ID_2'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Comp_ID_2
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Peak_row_format.Comp_ID_2'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Atom_ID_2
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Peak_row_format.Atom_ID_2'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'atcode'
save_
save__Peak_row_format.Ambiguity_code_2
_item_description.description
;
Ambiguity codes are used to define chemical shifts that have not been assigned
to specific atoms in the molecule studied. Ambiguity in chemical shifts
may exist at several different levels, stereospecific ambiguity, intra and inter
residue ambiguities, etc.
;
_item.name '_Peak_row_format.Ambiguity_code_2'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Ambiguity_set_ID_2
_item_description.description
;
The ambiguity_set_ID defines those chemical shifts with ambiguity codes
of 4, 5, or 6 that form a known set of related chemical shift assignments.
;
_item.name '_Peak_row_format.Ambiguity_set_ID_2'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Entity_assembly_ID_3
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Peak_row_format.Entity_assembly_ID_3'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Entity_ID_3
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Peak_row_format.Entity_ID_3'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Comp_index_ID_3
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Peak_row_format.Comp_index_ID_3'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Seq_ID_3
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Peak_row_format.Seq_ID_3'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Comp_ID_3
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Peak_row_format.Comp_ID_3'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Atom_ID_3
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Peak_row_format.Atom_ID_3'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'atcode'
save_
save__Peak_row_format.Ambiguity_code_3
_item_description.description
;
Ambiguity codes are used to define chemical shifts that have not been assigned
to specific atoms in the molecule studied. Ambiguity in chemical shifts
may exist at several different levels, stereospecific ambiguity, intra and inter
residue ambiguities, etc.
;
_item.name '_Peak_row_format.Ambiguity_code_3'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Ambiguity_set_ID_3
_item_description.description
;
The ambiguity_set_ID defines those chemical shifts with ambiguity codes
of 4, 5, or 6 that form a known set of related chemical shift assignments.
;
_item.name '_Peak_row_format.Ambiguity_set_ID_3'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Entity_assembly_ID_4
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Peak_row_format.Entity_assembly_ID_4'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Entity_ID_4
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Peak_row_format.Entity_ID_4'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Comp_index_ID_4
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Peak_row_format.Comp_index_ID_4'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Seq_ID_4
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Peak_row_format.Seq_ID_4'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Comp_ID_4
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Peak_row_format.Comp_ID_4'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Atom_ID_4
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Peak_row_format.Atom_ID_4'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'atcode'
save_
save__Peak_row_format.Ambiguity_code_4
_item_description.description
;
Ambiguity codes are used to define chemical shifts that have not been assigned
to specific atoms in the molecule studied. Ambiguity in chemical shifts
may exist at several different levels, stereospecific ambiguity, intra and inter
residue ambiguities, etc.
;
_item.name '_Peak_row_format.Ambiguity_code_4'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Ambiguity_set_ID_4
_item_description.description
;
The ambiguity_set_ID defines those chemical shifts with ambiguity codes
of 4, 5, or 6 that form a known set of related chemical shift assignments.
;
_item.name '_Peak_row_format.Ambiguity_set_ID_4'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Entity_assembly_ID_5
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Peak_row_format.Entity_assembly_ID_5'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Entity_ID_5
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Peak_row_format.Entity_ID_5'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Comp_index_ID_5
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Peak_row_format.Comp_index_ID_5'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Seq_ID_5
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Peak_row_format.Seq_ID_5'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Comp_ID_5
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Peak_row_format.Comp_ID_5'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Atom_ID_5
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Peak_row_format.Atom_ID_5'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'atcode'
save_
save__Peak_row_format.Ambiguity_code_5
_item_description.description
;
Ambiguity codes are used to define chemical shifts that have not been assigned
to specific atoms in the molecule studied. Ambiguity in chemical shifts
may exist at several different levels, stereospecific ambiguity, intra and inter
residue ambiguities, etc.
;
_item.name '_Peak_row_format.Ambiguity_code_5'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Ambiguity_set_ID_5
_item_description.description
;
The ambiguity_set_ID defines those chemical shifts with ambiguity codes
of 4, 5, or 6 that form a known set of related chemical shift assignments.
;
_item.name '_Peak_row_format.Ambiguity_set_ID_5'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Entity_assembly_ID_6
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Peak_row_format.Entity_assembly_ID_6'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Entity_ID_6
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Peak_row_format.Entity_ID_6'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Comp_index_ID_6
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Peak_row_format.Comp_index_ID_6'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Seq_ID_6
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Peak_row_format.Seq_ID_6'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Comp_ID_6
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Peak_row_format.Comp_ID_6'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Atom_ID_6
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Peak_row_format.Atom_ID_6'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'atcode'
save_
save__Peak_row_format.Ambiguity_code_6
_item_description.description
;
Ambiguity codes are used to define chemical shifts that have not been assigned
to specific atoms in the molecule studied. Ambiguity in chemical shifts
may exist at several different levels, stereospecific ambiguity, intra and inter
residue ambiguities, etc.
;
_item.name '_Peak_row_format.Ambiguity_code_6'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Ambiguity_set_ID_6
_item_description.description
;
The ambiguity_set_ID defines those chemical shifts with ambiguity codes
of 4, 5, or 6 that form a known set of related chemical shift assignments.
;
_item.name '_Peak_row_format.Ambiguity_set_ID_6'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Entity_assembly_ID_7
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Peak_row_format.Entity_assembly_ID_7'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Entity_ID_7
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Peak_row_format.Entity_ID_7'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Comp_index_ID_7
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Peak_row_format.Comp_index_ID_7'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Seq_ID_7
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Peak_row_format.Seq_ID_7'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Comp_ID_7
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Peak_row_format.Comp_ID_7'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Atom_ID_7
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Peak_row_format.Atom_ID_7'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'atcode'
save_
save__Peak_row_format.Ambiguity_code_7
_item_description.description
;
Ambiguity codes are used to define chemical shifts that have not been assigned
to specific atoms in the molecule studied. Ambiguity in chemical shifts
may exist at several different levels, stereospecific ambiguity, intra and inter
residue ambiguities, etc.
;
_item.name '_Peak_row_format.Ambiguity_code_7'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Ambiguity_set_ID_7
_item_description.description
;
The ambiguity_set_ID defines those chemical shifts with ambiguity codes
of 4, 5, or 6 that form a known set of related chemical shift assignments.
;
_item.name '_Peak_row_format.Ambiguity_set_ID_7'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Entity_assembly_ID_8
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Peak_row_format.Entity_assembly_ID_8'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Entity_ID_8
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Peak_row_format.Entity_ID_8'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Comp_index_ID_8
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Peak_row_format.Comp_index_ID_8'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Seq_ID_8
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Peak_row_format.Seq_ID_8'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Comp_ID_8
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Peak_row_format.Comp_ID_8'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Atom_ID_8
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Peak_row_format.Atom_ID_8'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'atcode'
save_
save__Peak_row_format.Ambiguity_code_8
_item_description.description
;
Ambiguity codes are used to define chemical shifts that have not been assigned
to specific atoms in the molecule studied. Ambiguity in chemical shifts
may exist at several different levels, stereospecific ambiguity, intra and inter
residue ambiguities, etc.
;
_item.name '_Peak_row_format.Ambiguity_code_8'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Ambiguity_set_ID_8
_item_description.description
;
The ambiguity_set_ID defines those chemical shifts with ambiguity codes
of 4, 5, or 6 that form a known set of related chemical shift assignments.
;
_item.name '_Peak_row_format.Ambiguity_set_ID_8'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Entity_assembly_ID_9
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Peak_row_format.Entity_assembly_ID_9'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Entity_ID_9
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Peak_row_format.Entity_ID_9'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Comp_index_ID_9
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Peak_row_format.Comp_index_ID_9'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Seq_ID_9
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Peak_row_format.Seq_ID_9'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Comp_ID_9
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Peak_row_format.Comp_ID_9'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Atom_ID_9
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Peak_row_format.Atom_ID_9'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'atcode'
save_
save__Peak_row_format.Ambiguity_code_9
_item_description.description
;
Ambiguity codes are used to define chemical shifts that have not been assigned
to specific atoms in the molecule studied. Ambiguity in chemical shifts
may exist at several different levels, stereospecific ambiguity, intra and inter
residue ambiguities, etc.
;
_item.name '_Peak_row_format.Ambiguity_code_9'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Ambiguity_set_ID_9
_item_description.description
;
The ambiguity_set_ID defines those chemical shifts with ambiguity codes
of 4, 5, or 6 that form a known set of related chemical shift assignments.
;
_item.name '_Peak_row_format.Ambiguity_set_ID_9'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Entity_assembly_ID_10
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Peak_row_format.Entity_assembly_ID_10'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Entity_ID_10
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Peak_row_format.Entity_ID_10'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Comp_index_ID_10
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Peak_row_format.Comp_index_ID_10'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Seq_ID_10
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Peak_row_format.Seq_ID_10'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Comp_ID_10
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Peak_row_format.Comp_ID_10'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Atom_ID_10
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Peak_row_format.Atom_ID_10'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'atcode'
save_
save__Peak_row_format.Ambiguity_code_10
_item_description.description
;
Ambiguity codes are used to define chemical shifts that have not been assigned
to specific atoms in the molecule studied. Ambiguity in chemical shifts
may exist at several different levels, stereospecific ambiguity, intra and inter
residue ambiguities, etc.
;
_item.name '_Peak_row_format.Ambiguity_code_10'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Ambiguity_set_ID_10
_item_description.description
;
The ambiguity_set_ID defines those chemical shifts with ambiguity codes
of 4, 5, or 6 that form a known set of related chemical shift assignments.
;
_item.name '_Peak_row_format.Ambiguity_set_ID_10'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Entity_assembly_ID_11
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Peak_row_format.Entity_assembly_ID_11'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Entity_ID_11
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Peak_row_format.Entity_ID_11'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Comp_index_ID_11
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Peak_row_format.Comp_index_ID_11'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Seq_ID_11
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Peak_row_format.Seq_ID_11'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Comp_ID_11
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Peak_row_format.Comp_ID_11'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Atom_ID_11
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Peak_row_format.Atom_ID_11'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'atcode'
save_
save__Peak_row_format.Ambiguity_code_11
_item_description.description
;
Ambiguity codes are used to define chemical shifts that have not been assigned
to specific atoms in the molecule studied. Ambiguity in chemical shifts
may exist at several different levels, stereospecific ambiguity, intra and inter
residue ambiguities, etc.
;
_item.name '_Peak_row_format.Ambiguity_code_11'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Ambiguity_set_ID_11
_item_description.description
;
The ambiguity_set_ID defines those chemical shifts with ambiguity codes
of 4, 5, or 6 that form a known set of related chemical shift assignments.
;
_item.name '_Peak_row_format.Ambiguity_set_ID_11'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Entity_assembly_ID_12
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Peak_row_format.Entity_assembly_ID_12'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Entity_ID_12
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Peak_row_format.Entity_ID_12'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Comp_index_ID_12
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Peak_row_format.Comp_index_ID_12'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Seq_ID_12
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Peak_row_format.Seq_ID_12'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Comp_ID_12
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Peak_row_format.Comp_ID_12'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Atom_ID_12
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Peak_row_format.Atom_ID_12'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'atcode'
save_
save__Peak_row_format.Ambiguity_code_12
_item_description.description
;
Ambiguity codes are used to define chemical shifts that have not been assigned
to specific atoms in the molecule studied. Ambiguity in chemical shifts
may exist at several different levels, stereospecific ambiguity, intra and inter
residue ambiguities, etc.
;
_item.name '_Peak_row_format.Ambiguity_code_12'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Ambiguity_set_ID_12
_item_description.description
;
The ambiguity_set_ID defines those chemical shifts with ambiguity codes
of 4, 5, or 6 that form a known set of related chemical shift assignments.
;
_item.name '_Peak_row_format.Ambiguity_set_ID_12'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Entity_assembly_ID_13
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Peak_row_format.Entity_assembly_ID_13'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Entity_ID_13
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Peak_row_format.Entity_ID_13'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Comp_index_ID_13
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Peak_row_format.Comp_index_ID_13'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Seq_ID_13
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Peak_row_format.Seq_ID_13'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Comp_ID_13
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Peak_row_format.Comp_ID_13'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Atom_ID_13
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Peak_row_format.Atom_ID_13'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'atcode'
save_
save__Peak_row_format.Ambiguity_code_13
_item_description.description
;
Ambiguity codes are used to define chemical shifts that have not been assigned
to specific atoms in the molecule studied. Ambiguity in chemical shifts
may exist at several different levels, stereospecific ambiguity, intra and inter
residue ambiguities, etc.
;
_item.name '_Peak_row_format.Ambiguity_code_13'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Ambiguity_set_ID_13
_item_description.description
;
The ambiguity_set_ID defines those chemical shifts with ambiguity codes
of 4, 5, or 6 that form a known set of related chemical shift assignments.
;
_item.name '_Peak_row_format.Ambiguity_set_ID_13'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Entity_assembly_ID_14
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Peak_row_format.Entity_assembly_ID_14'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Entity_ID_14
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Peak_row_format.Entity_ID_14'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Comp_index_ID_14
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Peak_row_format.Comp_index_ID_14'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Seq_ID_14
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Peak_row_format.Seq_ID_14'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Comp_ID_14
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Peak_row_format.Comp_ID_14'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Atom_ID_14
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Peak_row_format.Atom_ID_14'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'atcode'
save_
save__Peak_row_format.Ambiguity_code_14
_item_description.description
;
Ambiguity codes are used to define chemical shifts that have not been assigned
to specific atoms in the molecule studied. Ambiguity in chemical shifts
may exist at several different levels, stereospecific ambiguity, intra and inter
residue ambiguities, etc.
;
_item.name '_Peak_row_format.Ambiguity_code_14'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Ambiguity_set_ID_14
_item_description.description
;
The ambiguity_set_ID defines those chemical shifts with ambiguity codes
of 4, 5, or 6 that form a known set of related chemical shift assignments.
;
_item.name '_Peak_row_format.Ambiguity_set_ID_14'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Entity_assembly_ID_15
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Peak_row_format.Entity_assembly_ID_15'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Entity_ID_15
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Peak_row_format.Entity_ID_15'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Comp_index_ID_15
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Peak_row_format.Comp_index_ID_15'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Seq_ID_15
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Peak_row_format.Seq_ID_15'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Comp_ID_15
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Peak_row_format.Comp_ID_15'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Atom_ID_15
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Peak_row_format.Atom_ID_15'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'atcode'
save_
save__Peak_row_format.Ambiguity_code_15
_item_description.description
;
Ambiguity codes are used to define chemical shifts that have not been assigned
to specific atoms in the molecule studied. Ambiguity in chemical shifts
may exist at several different levels, stereospecific ambiguity, intra and inter
residue ambiguities, etc.
;
_item.name '_Peak_row_format.Ambiguity_code_15'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Ambiguity_set_ID_15
_item_description.description
;
The ambiguity_set_ID defines those chemical shifts with ambiguity codes
of 4, 5, or 6 that form a known set of related chemical shift assignments.
;
_item.name '_Peak_row_format.Ambiguity_set_ID_15'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Peak_row_format.Auth_entity_assembly_ID_1
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_Peak_row_format.Auth_entity_assembly_ID_1'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_entity_ID_1
_item_description.description
;
An alternative identifier for Entity_ID
;
_item.name '_Peak_row_format.Auth_entity_ID_1'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_asym_ID_1
_item_description.description
;
An alternative identifier for _atom_site.label_asym_ID that may be provided
by an author in order to match the identification used in the publication that
describes the structure.
;
_item.name '_Peak_row_format.Auth_asym_ID_1'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_seq_ID_1
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Peak_row_format.Auth_seq_ID_1'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_comp_ID_1
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Peak_row_format.Auth_comp_ID_1'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_atom_ID_1
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Peak_row_format.Auth_atom_ID_1'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_ambiguity_code_1
_item_description.description
;
Ambiguity codes are used to define chemical shifts that have not been assigned
to specific atoms in the molecule studied. Ambiguity in chemical shifts
may exist at several different levels, stereospecific ambiguity, intra and inter
residue ambiguities, etc.
;
_item.name '_Peak_row_format.Auth_ambiguity_code_1'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_ambiguity_set_ID_1
_item_description.description
;
The ambiguity_set_ID defines those chemical shifts with ambiguity codes
of 4, 5, or 6 that form a known set of related chemical shift assignments.
;
_item.name '_Peak_row_format.Auth_ambiguity_set_ID_1'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_entity_assembly_ID_2
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_Peak_row_format.Auth_entity_assembly_ID_2'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_entity_ID_2
_item_description.description
;
An alternative identifier for Entity_ID
;
_item.name '_Peak_row_format.Auth_entity_ID_2'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_asym_ID_2
_item_description.description
;
An alternative identifier for _atom_site.label_asym_ID that may be provided
by an author in order to match the identification used in the publication that
describes the structure.
;
_item.name '_Peak_row_format.Auth_asym_ID_2'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_seq_ID_2
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Peak_row_format.Auth_seq_ID_2'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_comp_ID_2
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Peak_row_format.Auth_comp_ID_2'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_atom_ID_2
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Peak_row_format.Auth_atom_ID_2'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_ambiguity_code_2
_item_description.description
;
Ambiguity codes are used to define chemical shifts that have not been assigned
to specific atoms in the molecule studied. Ambiguity in chemical shifts
may exist at several different levels, stereospecific ambiguity, intra and inter
residue ambiguities, etc.
;
_item.name '_Peak_row_format.Auth_ambiguity_code_2'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_ambiguity_set_ID_2
_item_description.description
;
The ambiguity_set_ID defines those chemical shifts with ambiguity codes
of 4, 5, or 6 that form a known set of related chemical shift assignments.
;
_item.name '_Peak_row_format.Auth_ambiguity_set_ID_2'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_entity_assembly_ID_3
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_Peak_row_format.Auth_entity_assembly_ID_3'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_entity_ID_3
_item_description.description
;
An alternative identifier for Entity_ID
;
_item.name '_Peak_row_format.Auth_entity_ID_3'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_asym_ID_3
_item_description.description
;
An alternative identifier for _atom_site.label_asym_ID that may be provided
by an author in order to match the identification used in the publication that
describes the structure.
;
_item.name '_Peak_row_format.Auth_asym_ID_3'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_seq_ID_3
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Peak_row_format.Auth_seq_ID_3'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_comp_ID_3
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Peak_row_format.Auth_comp_ID_3'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_atom_ID_3
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Peak_row_format.Auth_atom_ID_3'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_ambiguity_code_3
_item_description.description
;
Ambiguity codes are used to define chemical shifts that have not been assigned
to specific atoms in the molecule studied. Ambiguity in chemical shifts
may exist at several different levels, stereospecific ambiguity, intra and inter
residue ambiguities, etc.
;
_item.name '_Peak_row_format.Auth_ambiguity_code_3'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_ambiguity_set_ID_3
_item_description.description
;
The ambiguity_set_ID defines those chemical shifts with ambiguity codes
of 4, 5, or 6 that form a known set of related chemical shift assignments.
;
_item.name '_Peak_row_format.Auth_ambiguity_set_ID_3'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_entity_assembly_ID_4
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_Peak_row_format.Auth_entity_assembly_ID_4'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_entity_ID_4
_item_description.description
;
An alternative identifier for Entity_ID
;
_item.name '_Peak_row_format.Auth_entity_ID_4'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_asym_ID_4
_item_description.description
;
An alternative identifier for _atom_site.label_asym_ID that may be provided
by an author in order to match the identification used in the publication that
describes the structure.
;
_item.name '_Peak_row_format.Auth_asym_ID_4'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_seq_ID_4
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Peak_row_format.Auth_seq_ID_4'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_comp_ID_4
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Peak_row_format.Auth_comp_ID_4'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_atom_ID_4
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Peak_row_format.Auth_atom_ID_4'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_ambiguity_code_4
_item_description.description
;
Ambiguity codes are used to define chemical shifts that have not been assigned
to specific atoms in the molecule studied. Ambiguity in chemical shifts
may exist at several different levels, stereospecific ambiguity, intra and inter
residue ambiguities, etc.
;
_item.name '_Peak_row_format.Auth_ambiguity_code_4'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_ambiguity_set_ID_4
_item_description.description
;
The ambiguity_set_ID defines those chemical shifts with ambiguity codes
of 4, 5, or 6 that form a known set of related chemical shift assignments.
;
_item.name '_Peak_row_format.Auth_ambiguity_set_ID_4'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_entity_assembly_ID_5
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_Peak_row_format.Auth_entity_assembly_ID_5'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_entity_ID_5
_item_description.description
;
An alternative identifier for Entity_ID
;
_item.name '_Peak_row_format.Auth_entity_ID_5'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_asym_ID_5
_item_description.description
;
An alternative identifier for _atom_site.label_asym_ID that may be provided
by an author in order to match the identification used in the publication that
describes the structure.
;
_item.name '_Peak_row_format.Auth_asym_ID_5'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_seq_ID_5
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Peak_row_format.Auth_seq_ID_5'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_comp_ID_5
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Peak_row_format.Auth_comp_ID_5'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_atom_ID_5
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Peak_row_format.Auth_atom_ID_5'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_ambiguity_code_5
_item_description.description
;
Ambiguity codes are used to define chemical shifts that have not been assigned
to specific atoms in the molecule studied. Ambiguity in chemical shifts
may exist at several different levels, stereospecific ambiguity, intra and inter
residue ambiguities, etc.
;
_item.name '_Peak_row_format.Auth_ambiguity_code_5'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_ambiguity_set_ID_5
_item_description.description
;
The ambiguity_set_ID defines those chemical shifts with ambiguity codes
of 4, 5, or 6 that form a known set of related chemical shift assignments.
;
_item.name '_Peak_row_format.Auth_ambiguity_set_ID_5'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_entity_assembly_ID_6
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_Peak_row_format.Auth_entity_assembly_ID_6'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_entity_ID_6
_item_description.description
;
An alternative identifier for Entity_ID
;
_item.name '_Peak_row_format.Auth_entity_ID_6'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_asym_ID_6
_item_description.description
;
An alternative identifier for _atom_site.label_asym_ID that may be provided
by an author in order to match the identification used in the publication that
describes the structure.
;
_item.name '_Peak_row_format.Auth_asym_ID_6'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_seq_ID_6
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Peak_row_format.Auth_seq_ID_6'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_comp_ID_6
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Peak_row_format.Auth_comp_ID_6'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_atom_ID_6
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Peak_row_format.Auth_atom_ID_6'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_ambiguity_code_6
_item_description.description
;
Ambiguity codes are used to define chemical shifts that have not been assigned
to specific atoms in the molecule studied. Ambiguity in chemical shifts
may exist at several different levels, stereospecific ambiguity, intra and inter
residue ambiguities, etc.
;
_item.name '_Peak_row_format.Auth_ambiguity_code_6'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_ambiguity_set_ID_6
_item_description.description
;
The ambiguity_set_ID defines those chemical shifts with ambiguity codes
of 4, 5, or 6 that form a known set of related chemical shift assignments.
;
_item.name '_Peak_row_format.Auth_ambiguity_set_ID_6'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_entity_assembly_ID_7
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_Peak_row_format.Auth_entity_assembly_ID_7'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_entity_ID_7
_item_description.description
;
An alternative identifier for Entity_ID
;
_item.name '_Peak_row_format.Auth_entity_ID_7'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_asym_ID_7
_item_description.description
;
An alternative identifier for _atom_site.label_asym_ID that may be provided
by an author in order to match the identification used in the publication that
describes the structure.
;
_item.name '_Peak_row_format.Auth_asym_ID_7'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_seq_ID_7
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Peak_row_format.Auth_seq_ID_7'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_comp_ID_7
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Peak_row_format.Auth_comp_ID_7'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_atom_ID_7
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Peak_row_format.Auth_atom_ID_7'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_ambiguity_code_7
_item_description.description
;
Ambiguity codes are used to define chemical shifts that have not been assigned
to specific atoms in the molecule studied. Ambiguity in chemical shifts
may exist at several different levels, stereospecific ambiguity, intra and inter
residue ambiguities, etc.
;
_item.name '_Peak_row_format.Auth_ambiguity_code_7'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_ambiguity_set_ID_7
_item_description.description
;
The ambiguity_set_ID defines those chemical shifts with ambiguity codes
of 4, 5, or 6 that form a known set of related chemical shift assignments.
;
_item.name '_Peak_row_format.Auth_ambiguity_set_ID_7'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_entity_assembly_ID_8
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_Peak_row_format.Auth_entity_assembly_ID_8'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_entity_ID_8
_item_description.description
;
An alternative identifier for Entity_ID
;
_item.name '_Peak_row_format.Auth_entity_ID_8'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_asym_ID_8
_item_description.description
;
An alternative identifier for _atom_site.label_asym_ID that may be provided
by an author in order to match the identification used in the publication that
describes the structure.
;
_item.name '_Peak_row_format.Auth_asym_ID_8'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_seq_ID_8
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Peak_row_format.Auth_seq_ID_8'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_comp_ID_8
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Peak_row_format.Auth_comp_ID_8'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_atom_ID_8
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Peak_row_format.Auth_atom_ID_8'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_ambiguity_code_8
_item_description.description
;
Ambiguity codes are used to define chemical shifts that have not been assigned
to specific atoms in the molecule studied. Ambiguity in chemical shifts
may exist at several different levels, stereospecific ambiguity, intra and inter
residue ambiguities, etc.
;
_item.name '_Peak_row_format.Auth_ambiguity_code_8'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_ambiguity_set_ID_8
_item_description.description
;
The ambiguity_set_ID defines those chemical shifts with ambiguity codes
of 4, 5, or 6 that form a known set of related chemical shift assignments.
;
_item.name '_Peak_row_format.Auth_ambiguity_set_ID_8'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_entity_assembly_ID_9
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_Peak_row_format.Auth_entity_assembly_ID_9'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_entity_ID_9
_item_description.description
;
An alternative identifier for Entity_ID
;
_item.name '_Peak_row_format.Auth_entity_ID_9'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_asym_ID_9
_item_description.description
;
An alternative identifier for _atom_site.label_asym_ID that may be provided
by an author in order to match the identification used in the publication that
describes the structure.
;
_item.name '_Peak_row_format.Auth_asym_ID_9'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_seq_ID_9
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Peak_row_format.Auth_seq_ID_9'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_comp_ID_9
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Peak_row_format.Auth_comp_ID_9'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_atom_ID_9
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Peak_row_format.Auth_atom_ID_9'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_ambiguity_code_9
_item_description.description
;
Ambiguity codes are used to define chemical shifts that have not been assigned
to specific atoms in the molecule studied. Ambiguity in chemical shifts
may exist at several different levels, stereospecific ambiguity, intra and inter
residue ambiguities, etc.
;
_item.name '_Peak_row_format.Auth_ambiguity_code_9'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_ambiguity_set_ID_9
_item_description.description
;
The ambiguity_set_ID defines those chemical shifts with ambiguity codes
of 4, 5, or 6 that form a known set of related chemical shift assignments.
;
_item.name '_Peak_row_format.Auth_ambiguity_set_ID_9'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_entity_assembly_ID_10
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_Peak_row_format.Auth_entity_assembly_ID_10'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_entity_ID_10
_item_description.description
;
An alternative identifier for Entity_ID
;
_item.name '_Peak_row_format.Auth_entity_ID_10'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_asym_ID_10
_item_description.description
;
An alternative identifier for _atom_site.label_asym_ID that may be provided
by an author in order to match the identification used in the publication that
describes the structure.
;
_item.name '_Peak_row_format.Auth_asym_ID_10'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_seq_ID_10
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Peak_row_format.Auth_seq_ID_10'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_comp_ID_10
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Peak_row_format.Auth_comp_ID_10'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_atom_ID_10
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Peak_row_format.Auth_atom_ID_10'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_ambiguity_code_10
_item_description.description
;
Ambiguity codes are used to define chemical shifts that have not been assigned
to specific atoms in the molecule studied. Ambiguity in chemical shifts
may exist at several different levels, stereospecific ambiguity, intra and inter
residue ambiguities, etc.
;
_item.name '_Peak_row_format.Auth_ambiguity_code_10'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_ambiguity_set_ID_10
_item_description.description
;
The ambiguity_set_ID defines those chemical shifts with ambiguity codes
of 4, 5, or 6 that form a known set of related chemical shift assignments.
;
_item.name '_Peak_row_format.Auth_ambiguity_set_ID_10'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_entity_assembly_ID_11
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_Peak_row_format.Auth_entity_assembly_ID_11'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_entity_ID_11
_item_description.description
;
An alternative identifier for Entity_ID
;
_item.name '_Peak_row_format.Auth_entity_ID_11'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_asym_ID_11
_item_description.description
;
An alternative identifier for _atom_site.label_asym_ID that may be provided
by an author in order to match the identification used in the publication that
describes the structure.
;
_item.name '_Peak_row_format.Auth_asym_ID_11'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_seq_ID_11
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Peak_row_format.Auth_seq_ID_11'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_comp_ID_11
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Peak_row_format.Auth_comp_ID_11'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_atom_ID_11
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Peak_row_format.Auth_atom_ID_11'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_ambiguity_code_11
_item_description.description
;
Ambiguity codes are used to define chemical shifts that have not been assigned
to specific atoms in the molecule studied. Ambiguity in chemical shifts
may exist at several different levels, stereospecific ambiguity, intra and inter
residue ambiguities, etc.
;
_item.name '_Peak_row_format.Auth_ambiguity_code_11'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_ambiguity_set_ID_11
_item_description.description
;
The ambiguity_set_ID defines those chemical shifts with ambiguity codes
of 4, 5, or 6 that form a known set of related chemical shift assignments.
;
_item.name '_Peak_row_format.Auth_ambiguity_set_ID_11'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_entity_assembly_ID_12
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_Peak_row_format.Auth_entity_assembly_ID_12'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_entity_ID_12
_item_description.description
;
An alternative identifier for Entity_ID
;
_item.name '_Peak_row_format.Auth_entity_ID_12'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_asym_ID_12
_item_description.description
;
An alternative identifier for _atom_site.label_asym_ID that may be provided
by an author in order to match the identification used in the publication that
describes the structure.
;
_item.name '_Peak_row_format.Auth_asym_ID_12'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_seq_ID_12
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Peak_row_format.Auth_seq_ID_12'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_comp_ID_12
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Peak_row_format.Auth_comp_ID_12'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_atom_ID_12
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Peak_row_format.Auth_atom_ID_12'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_ambiguity_code_12
_item_description.description
;
Ambiguity codes are used to define chemical shifts that have not been assigned
to specific atoms in the molecule studied. Ambiguity in chemical shifts
may exist at several different levels, stereospecific ambiguity, intra and inter
residue ambiguities, etc.
;
_item.name '_Peak_row_format.Auth_ambiguity_code_12'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_ambiguity_set_ID_12
_item_description.description
;
The ambiguity_set_ID defines those chemical shifts with ambiguity codes
of 4, 5, or 6 that form a known set of related chemical shift assignments.
;
_item.name '_Peak_row_format.Auth_ambiguity_set_ID_12'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_entity_assembly_ID_13
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_Peak_row_format.Auth_entity_assembly_ID_13'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_entity_ID_13
_item_description.description
;
An alternative identifier for Entity_ID
;
_item.name '_Peak_row_format.Auth_entity_ID_13'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_asym_ID_13
_item_description.description
;
An alternative identifier for _atom_site.label_asym_ID that may be provided
by an author in order to match the identification used in the publication that
describes the structure.
;
_item.name '_Peak_row_format.Auth_asym_ID_13'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_seq_ID_13
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Peak_row_format.Auth_seq_ID_13'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_comp_ID_13
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Peak_row_format.Auth_comp_ID_13'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_atom_ID_13
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Peak_row_format.Auth_atom_ID_13'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_ambiguity_code_13
_item_description.description
;
Ambiguity codes are used to define chemical shifts that have not been assigned
to specific atoms in the molecule studied. Ambiguity in chemical shifts
may exist at several different levels, stereospecific ambiguity, intra and inter
residue ambiguities, etc.
;
_item.name '_Peak_row_format.Auth_ambiguity_code_13'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_ambiguity_set_ID_13
_item_description.description
;
The ambiguity_set_ID defines those chemical shifts with ambiguity codes
of 4, 5, or 6 that form a known set of related chemical shift assignments.
;
_item.name '_Peak_row_format.Auth_ambiguity_set_ID_13'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_entity_assembly_ID_14
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_Peak_row_format.Auth_entity_assembly_ID_14'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_entity_ID_14
_item_description.description
;
An alternative identifier for Entity_ID
;
_item.name '_Peak_row_format.Auth_entity_ID_14'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_asym_ID_14
_item_description.description
;
An alternative identifier for _atom_site.label_asym_ID that may be provided
by an author in order to match the identification used in the publication that
describes the structure.
;
_item.name '_Peak_row_format.Auth_asym_ID_14'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_seq_ID_14
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Peak_row_format.Auth_seq_ID_14'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_comp_ID_14
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Peak_row_format.Auth_comp_ID_14'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_atom_ID_14
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Peak_row_format.Auth_atom_ID_14'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_ambiguity_code_14
_item_description.description
;
Ambiguity codes are used to define chemical shifts that have not been assigned
to specific atoms in the molecule studied. Ambiguity in chemical shifts
may exist at several different levels, stereospecific ambiguity, intra and inter
residue ambiguities, etc.
;
_item.name '_Peak_row_format.Auth_ambiguity_code_14'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_ambiguity_set_ID_14
_item_description.description
;
The ambiguity_set_ID defines those chemical shifts with ambiguity codes
of 4, 5, or 6 that form a known set of related chemical shift assignments.
;
_item.name '_Peak_row_format.Auth_ambiguity_set_ID_14'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_entity_assembly_ID_15
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_Peak_row_format.Auth_entity_assembly_ID_15'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_entity_ID_15
_item_description.description
;
An alternative identifier for Entity_ID
;
_item.name '_Peak_row_format.Auth_entity_ID_15'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_asym_ID_15
_item_description.description
;
An alternative identifier for _atom_site.label_asym_ID that may be provided
by an author in order to match the identification used in the publication that
describes the structure.
;
_item.name '_Peak_row_format.Auth_asym_ID_15'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_seq_ID_15
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Peak_row_format.Auth_seq_ID_15'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_comp_ID_15
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Peak_row_format.Auth_comp_ID_15'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_atom_ID_15
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Peak_row_format.Auth_atom_ID_15'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_ambiguity_code_15
_item_description.description
;
Ambiguity codes are used to define chemical shifts that have not been assigned
to specific atoms in the molecule studied. Ambiguity in chemical shifts
may exist at several different levels, stereospecific ambiguity, intra and inter
residue ambiguities, etc.
;
_item.name '_Peak_row_format.Auth_ambiguity_code_15'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Auth_ambiguity_set_ID_15
_item_description.description
;
The ambiguity_set_ID defines those chemical shifts with ambiguity codes
of 4, 5, or 6 that form a known set of related chemical shift assignments.
;
_item.name '_Peak_row_format.Auth_ambiguity_set_ID_15'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Peak_row_format.Details
_item_description.description
;
Text providing additional information regarding the spectral peak.
;
_item.name '_Peak_row_format.Details'
_item.category_id 'Peak_row_format'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Peak_row_format.Sf_ID
_item_description.description
;
Pointer to '_Spectral_peak_list.Sf_ID'
;
_item.name '_Peak_row_format.Sf_ID'
_item.category_id 'Peak_row_format'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Peak_row_format.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Peak_row_format.Entry_ID'
_item.category_id 'Peak_row_format'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Peak_row_format.Spectral_peak_list_ID
_item_description.description
;
Pointer to '_Spectral_peak_list.ID'
;
_item.name '_Peak_row_format.Spectral_peak_list_ID'
_item.category_id 'Peak_row_format'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Spectral_transition
_category.description
;
NOT AVAILABLE
;
_category.id 'Spectral_transition'
loop_
_category_key.name
'_Spectral_transition.ID'
'_Spectral_transition.Entry_ID'
'_Spectral_transition.Spectral_peak_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'spectral_peak_list'
stop_
save_
save__Spectral_transition.ID
_item_description.description
;
Unique identifier for the spectral peak.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Spectral_transition.ID' 'Spectral_transition' yes
'_Spectral_transition_general_char.Spectral_transition_ID' 'Spectral_transition_general_char' yes
'_Spectral_transition_char.Spectral_transition_ID' 'Spectral_transition_char' yes
'_Assigned_spectral_transition.Spectral_transition_ID' 'Assigned_spectral_transition' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Spectral_transition_general_char.Spectral_transition_ID' '_Spectral_transition.ID'
'_Spectral_transition_char.Spectral_transition_ID' '_Spectral_transition.ID'
'_Assigned_spectral_transition.Spectral_transition_ID' '_Spectral_transition.ID'
stop_
_item_type.code 'int'
save_
save__Spectral_transition.Peak_ID
_item_description.description
;
Pointer to '_Peak.ID'
;
_item.name '_Spectral_transition.Peak_ID'
_item.category_id 'Spectral_transition'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Spectral_transition.Figure_of_merit
_item_description.description
;
A quantitative or qualitative value that provides a measure of certainty
that the peak listed represents a real piece of data.
;
_item.name '_Spectral_transition.Figure_of_merit'
_item.category_id 'Spectral_transition'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Spectral_transition.Details
_item_description.description
;
Text providing additional information regarding the spectral peak.
;
_item.name '_Spectral_transition.Details'
_item.category_id 'Spectral_transition'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Spectral_transition.Sf_ID
_item_description.description
;
Pointer to '_Spectral_peak_list.Sf_ID'
;
_item.name '_Spectral_transition.Sf_ID'
_item.category_id 'Spectral_transition'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Spectral_transition.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Spectral_transition.Entry_ID'
_item.category_id 'Spectral_transition'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Spectral_transition.Spectral_peak_list_ID
_item_description.description
;
Pointer to '_Spectral_peak_list.ID'
;
_item.name '_Spectral_transition.Spectral_peak_list_ID'
_item.category_id 'Spectral_transition'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Spectral_transition_general_char
_category.description
;
NOT AVAILABLE
;
_category.id 'Spectral_transition_general_char'
loop_
_category_key.name
'_Spectral_transition_general_char.Spectral_transition_ID'
'_Spectral_transition_general_char.Intensity_val'
'_Spectral_transition_general_char.Entry_ID'
'_Spectral_transition_general_char.Spectral_peak_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'spectral_peak_list'
stop_
save_
save__Spectral_transition_general_char.Spectral_transition_ID
_item_description.description
;
Pointer to '_Spectral_transition.ID'
;
_item.name '_Spectral_transition_general_char.Spectral_transition_ID'
_item.category_id 'Spectral_transition_general_char'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Spectral_transition_general_char.Peak_ID
_item_description.description
;
Pointer to '_Peak.ID'
;
_item.name '_Spectral_transition_general_char.Peak_ID'
_item.category_id 'Spectral_transition_general_char'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Spectral_transition_general_char.Intensity_val
_item_description.description
;
Value for the intensity of the peak.
;
_item.name '_Spectral_transition_general_char.Intensity_val'
_item.category_id 'Spectral_transition_general_char'
_item.mandatory_code yes
_item_type.code 'float'
save_
save__Spectral_transition_general_char.Intensity_val_err
_item_description.description
;
Error in the value for the intensity of the peak.
;
_item.name '_Spectral_transition_general_char.Intensity_val_err'
_item.category_id 'Spectral_transition_general_char'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Spectral_transition_general_char.Measurement_method
_item_description.description
;
Method used to determine the intensity value for the peak.
;
_item.name '_Spectral_transition_general_char.Measurement_method'
_item.category_id 'Spectral_transition_general_char'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
'absolute height' ?
height ?
'relative height' ?
volume ?
'number of contours' ?
stop_
loop_
_item_examples.case
;
height
;
stop_
save_
save__Spectral_transition_general_char.Sf_ID
_item_description.description
;
Pointer to '_Spectral_peak_list.Sf_ID'
;
_item.name '_Spectral_transition_general_char.Sf_ID'
_item.category_id 'Spectral_transition_general_char'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Spectral_transition_general_char.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Spectral_transition_general_char.Entry_ID'
_item.category_id 'Spectral_transition_general_char'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Spectral_transition_general_char.Spectral_peak_list_ID
_item_description.description
;
Pointer to '_Spectral_peak_list.ID'
;
_item.name '_Spectral_transition_general_char.Spectral_peak_list_ID'
_item.category_id 'Spectral_transition_general_char'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Spectral_transition_char
_category.description
;
NOT AVAILABLE
;
_category.id 'Spectral_transition_char'
loop_
_category_key.name
'_Spectral_transition_char.Spectral_transition_ID'
'_Spectral_transition_char.Spectral_dim_ID'
'_Spectral_transition_char.Entry_ID'
'_Spectral_transition_char.Spectral_peak_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'spectral_peak_list'
stop_
save_
save__Spectral_transition_char.Spectral_transition_ID
_item_description.description
;
Pointer to '_Spectral_transition.ID'
;
_item.name '_Spectral_transition_char.Spectral_transition_ID'
_item.category_id 'Spectral_transition_char'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Spectral_transition_char.Peak_ID
_item_description.description
;
Pointer to '_Peak.ID'
;
_item.name '_Spectral_transition_char.Peak_ID'
_item.category_id 'Spectral_transition_char'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Spectral_transition_char.Spectral_dim_ID
_item_description.description
;
Pointer to '_Spectral_dim.ID'
;
_item.name '_Spectral_transition_char.Spectral_dim_ID'
_item.category_id 'Spectral_transition_char'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Spectral_transition_char.Chem_shift_val
_item_description.description
;
Chem shift val
;
_item.name '_Spectral_transition_char.Chem_shift_val'
_item.category_id 'Spectral_transition_char'
_item.mandatory_code yes
_item_type.code 'float'
save_
save__Spectral_transition_char.Chem_shift_val_err
_item_description.description
;
Chem shift val err
;
_item.name '_Spectral_transition_char.Chem_shift_val_err'
_item.category_id 'Spectral_transition_char'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Spectral_transition_char.Line_width_val
_item_description.description
;
Line width val
;
_item.name '_Spectral_transition_char.Line_width_val'
_item.category_id 'Spectral_transition_char'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Spectral_transition_char.Line_width_val_err
_item_description.description
;
Line width val err
;
_item.name '_Spectral_transition_char.Line_width_val_err'
_item.category_id 'Spectral_transition_char'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Spectral_transition_char.Phase_val
_item_description.description
;
Phase val
;
_item.name '_Spectral_transition_char.Phase_val'
_item.category_id 'Spectral_transition_char'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Spectral_transition_char.Phase_val_err
_item_description.description
;
Phase val err
;
_item.name '_Spectral_transition_char.Phase_val_err'
_item.category_id 'Spectral_transition_char'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Spectral_transition_char.Decay_rate_val
_item_description.description
;
Decay rate val
;
_item.name '_Spectral_transition_char.Decay_rate_val'
_item.category_id 'Spectral_transition_char'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Spectral_transition_char.Decay_rate_val_err
_item_description.description
;
Decay rate val err
;
_item.name '_Spectral_transition_char.Decay_rate_val_err'
_item.category_id 'Spectral_transition_char'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Spectral_transition_char.Bounding_box_upper_val
_item_description.description
;
The upper chemical shift value in the defined spectral dimension for a
bounding box used to define the region of the NMR spectrum that contains the observed
spectral transition.
;
_item.name '_Spectral_transition_char.Bounding_box_upper_val'
_item.category_id 'Spectral_transition_char'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Spectral_transition_char.Bounding_box_lower_val
_item_description.description
;
The upper chemical shift value in the defined spectral dimension for a
bounding box used to define the region of the NMR spectrum that contains the observed
spectral transition.
;
_item.name '_Spectral_transition_char.Bounding_box_lower_val'
_item.category_id 'Spectral_transition_char'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Spectral_transition_char.Bounding_box_width_val
_item_description.description
;
Range value for a bounding box used to define the region of a NMR spectrum
where an observed spectral transition is located, when the bounding box is defined
by a range in chemical shift centered on the chemical shift for a spectral
transition.
;
_item.name '_Spectral_transition_char.Bounding_box_width_val'
_item.category_id 'Spectral_transition_char'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Spectral_transition_char.Derivation_method_ID
_item_description.description
;
Derivation methods ID
;
_item.name '_Spectral_transition_char.Derivation_method_ID'
_item.category_id 'Spectral_transition_char'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Spectral_transition_char.Sf_ID
_item_description.description
;
Pointer to '_Spectral_peak_list.Sf_ID'
;
_item.name '_Spectral_transition_char.Sf_ID'
_item.category_id 'Spectral_transition_char'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Spectral_transition_char.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Spectral_transition_char.Entry_ID'
_item.category_id 'Spectral_transition_char'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Spectral_transition_char.Spectral_peak_list_ID
_item_description.description
;
Pointer to '_Spectral_peak_list.ID'
;
_item.name '_Spectral_transition_char.Spectral_peak_list_ID'
_item.category_id 'Spectral_transition_char'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Assigned_spectral_transition
_category.description
;
NOT AVAILABLE
;
_category.id 'Assigned_spectral_transition'
loop_
_category_key.name
'_Assigned_spectral_transition.Spectral_transition_ID'
'_Assigned_spectral_transition.Spectral_dim_ID'
'_Assigned_spectral_transition.Entry_ID'
'_Assigned_spectral_transition.Spectral_peak_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'spectral_peak_list'
stop_
save_
save__Assigned_spectral_transition.Spectral_transition_ID
_item_description.description
;
Pointer to '_Spectral_transition.ID'
;
_item.name '_Assigned_spectral_transition.Spectral_transition_ID'
_item.category_id 'Assigned_spectral_transition'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Assigned_spectral_transition.Spectral_dim_ID
_item_description.description
;
Pointer to '_Spectral_dim.ID'
;
_item.name '_Assigned_spectral_transition.Spectral_dim_ID'
_item.category_id 'Assigned_spectral_transition'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Assigned_spectral_transition.Contribution_fractional_val
_item_description.description
;
The fractional value of the peak or transition that is assigned to the
specified atom.
;
_item.name '_Assigned_spectral_transition.Contribution_fractional_val'
_item.category_id 'Assigned_spectral_transition'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Assigned_spectral_transition.Peak_ID
_item_description.description
;
Pointer to '_Peak.ID'
;
_item.name '_Assigned_spectral_transition.Peak_ID'
_item.category_id 'Assigned_spectral_transition'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Assigned_spectral_transition.Set_ID
_item_description.description
;
The Set ID allows assigned spectral transitions to be grouped. This might
be by spin-system or other form of grouping implemented by software or by the user.
;
_item.name '_Assigned_spectral_transition.Set_ID'
_item.category_id 'Assigned_spectral_transition'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Assigned_spectral_transition.Magnetization_linkage_ID
_item_description.description
;
The Magnetization linkage ID is used to group transitions that may be related
through a magnetization transfer event.
;
_item.name '_Assigned_spectral_transition.Magnetization_linkage_ID'
_item.category_id 'Assigned_spectral_transition'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Assigned_spectral_transition.Assembly_atom_ID
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Assigned_spectral_transition.Assembly_atom_ID'
_item.category_id 'Assigned_spectral_transition'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Assigned_spectral_transition.Val
_item_description.description
;
The quantitative chemical shift value assigned to the transition.
;
_item.name '_Assigned_spectral_transition.Val'
_item.category_id 'Assigned_spectral_transition'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Assigned_spectral_transition.Assigned_chem_shift_list_ID
_item_description.description
;
Pointer to '_Assigned_chem_shift_list.ID'
;
_item.name '_Assigned_spectral_transition.Assigned_chem_shift_list_ID'
_item.category_id 'Assigned_spectral_transition'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Assigned_spectral_transition.Atom_chem_shift_ID
_item_description.description
;
Pointer to '_Atom_chem_shift.ID'
;
_item.name '_Assigned_spectral_transition.Atom_chem_shift_ID'
_item.category_id 'Assigned_spectral_transition'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Assigned_spectral_transition.Entity_assembly_ID
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Assigned_spectral_transition.Entity_assembly_ID'
_item.category_id 'Assigned_spectral_transition'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Assigned_spectral_transition.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Assigned_spectral_transition.Entity_ID'
_item.category_id 'Assigned_spectral_transition'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Assigned_spectral_transition.Comp_index_ID
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Assigned_spectral_transition.Comp_index_ID'
_item.category_id 'Assigned_spectral_transition'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Assigned_spectral_transition.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Assigned_spectral_transition.Comp_ID'
_item.category_id 'Assigned_spectral_transition'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Assigned_spectral_transition.Atom_ID
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Assigned_spectral_transition.Atom_ID'
_item.category_id 'Assigned_spectral_transition'
_item.mandatory_code no
_item_type.code 'atcode'
save_
save__Assigned_spectral_transition.Figure_of_merit
_item_description.description
;
Figure of merit
;
_item.name '_Assigned_spectral_transition.Figure_of_merit'
_item.category_id 'Assigned_spectral_transition'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Assigned_spectral_transition.Resonance_ID
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_Assigned_spectral_transition.Resonance_ID'
_item.category_id 'Assigned_spectral_transition'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Assigned_spectral_transition.Details
_item_description.description
;
Text describing the reported spectral peak assignment.
;
_item.name '_Assigned_spectral_transition.Details'
_item.category_id 'Assigned_spectral_transition'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Assigned_spectral_transition.Sf_ID
_item_description.description
;
Pointer to '_Spectral_peak_list.Sf_ID'
;
_item.name '_Assigned_spectral_transition.Sf_ID'
_item.category_id 'Assigned_spectral_transition'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Assigned_spectral_transition.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Assigned_spectral_transition.Entry_ID'
_item.category_id 'Assigned_spectral_transition'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Assigned_spectral_transition.Spectral_peak_list_ID
_item_description.description
;
Pointer to '_Spectral_peak_list.ID'
;
_item.name '_Assigned_spectral_transition.Spectral_peak_list_ID'
_item.category_id 'Assigned_spectral_transition'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Resonance_linker_list
_category.description
;
Items in the resonance_linker_list provide meta information regarding the CCPN system of resonance information used in defining the source of NMR spectral information used to derive peak assignments and various other data.
;
_category.id 'Resonance_linker_list'
loop_
_category_key.name
'_Resonance_linker_list.Entry_ID'
'_Resonance_linker_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'resonance_linker'
stop_
save_
save__Resonance_linker_list.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_Resonance_linker_list.Sf_category'
_item.category_id 'Resonance_linker_list'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Resonance_linker_list.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_Resonance_linker_list.Sf_framecode'
_item.category_id 'Resonance_linker_list'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Resonance_linker_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Resonance_linker_list.Entry_ID'
_item.category_id 'Resonance_linker_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Resonance_linker_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Resonance_linker_list.Sf_ID' 'Resonance_linker_list' no
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Resonance_linker_list.ID
_item_description.description
;
An integer value that uniquely identifies this saveframe of resonance linker
information from other saveframes of this category in an entry.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Resonance_linker_list.ID' 'Resonance_linker_list' yes
'_Resonance.Resonance_linker_list_ID' 'Resonance' yes
'_Resonance_covalent_link.Resonance_linker_list_ID' 'Resonance_covalent_link' yes
'_Resonance_assignment.Resonance_linker_list_ID' 'Resonance_assignment' yes
'_Spin_system.Resonance_linker_list_ID' 'Spin_system' yes
'_Spin_system_link.Resonance_linker_list_ID' 'Spin_system_link' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Resonance.Resonance_linker_list_ID' '_Resonance_linker_list.ID'
'_Resonance_covalent_link.Resonance_linker_list_ID' '_Resonance_linker_list.ID'
'_Resonance_assignment.Resonance_linker_list_ID' '_Resonance_linker_list.ID'
'_Spin_system.Resonance_linker_list_ID' '_Resonance_linker_list.ID'
'_Spin_system_link.Resonance_linker_list_ID' '_Resonance_linker_list.ID'
stop_
_item_type.code 'int'
save_
save__Resonance_linker_list.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Resonance_linker_list.Name'
_item.category_id 'Resonance_linker_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Resonance_linker_list.Details
_item_description.description
;
Text providing additional information regarding the data in the resonance
linker list saveframe.
;
_item.name '_Resonance_linker_list.Details'
_item.category_id 'Resonance_linker_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save_Resonance
_category.description
;
Items in the resonance category provide the parent resonance ID value and links to other categories of the resonance system.
;
_category.id 'Resonance'
loop_
_category_key.name
'_Resonance.ID'
'_Resonance.Entry_ID'
'_Resonance.Resonance_linker_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'resonance_linker'
stop_
save_
save__Resonance.ID
_item_description.description
;
Unique identifier for the specified resonance.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Resonance.ID' 'Resonance' yes
'_Atom_chem_shift.Resonance_ID' 'Atom_chem_shift' yes
'_Coupling_constant.Resonance_ID_1' 'Coupling_constant' yes
'_Coupling_constant.Resonance_ID_2' 'Coupling_constant' yes
'_Theoretical_coupling_constant.Resonance_ID_1' 'Theoretical_coupling_constant' yes
'_Theoretical_coupling_constant.Resonance_ID_2' 'Theoretical_coupling_constant' yes
'_Assigned_peak_chem_shift.Resonance_ID' 'Assigned_peak_chem_shift' yes
'_Assigned_spectral_transition.Resonance_ID' 'Assigned_spectral_transition' yes
'_Resonance_covalent_link.Resonance_ID_1' 'Resonance_covalent_link' yes
'_Resonance_covalent_link.Resonance_ID_2' 'Resonance_covalent_link' yes
'_Isotope_effect.Resonance_ID_1' 'Isotope_effect' yes
'_Isotope_effect.Resonance_ID_2' 'Isotope_effect' yes
'_Chem_shift_perturbation.Resonance_ID' 'Chem_shift_perturbation' yes
'_CS_anisotropy.Resonance_ID' 'CS_anisotropy' yes
'_RDC.Resonance_ID_1' 'RDC' yes
'_RDC.Resonance_ID_2' 'RDC' yes
'_Dipolar_coupling.Resonance_ID_1' 'Dipolar_coupling' yes
'_Dipolar_coupling.Resonance_ID_2' 'Dipolar_coupling' yes
'_Spectral_density.Resonance_ID' 'Spectral_density' yes
'_Other_data.Resonance_ID' 'Other_data' yes
'_Chemical_rate.Resonance_ID' 'Chemical_rate' yes
'_H_exch_rate.Resonance_ID' 'H_exch_rate' yes
'_H_exch_protection_factor.Resonance_ID' 'H_exch_protection_factor' yes
'_Homonucl_NOE.Resonance_ID_1' 'Homonucl_NOE' yes
'_Homonucl_NOE.Resonance_ID_2' 'Homonucl_NOE' yes
'_Heteronucl_NOE.Resonance_ID_1' 'Heteronucl_NOE' yes
'_Heteronucl_NOE.Resonance_ID_2' 'Heteronucl_NOE' yes
'_Theoretical_heteronucl_NOE.Resonance_ID_1' 'Theoretical_heteronucl_NOE' yes
'_Theoretical_heteronucl_NOE.Resonance_ID_2' 'Theoretical_heteronucl_NOE' yes
'_T1.Resonance_ID' 'T1' yes
'_Theoretical_T1.Resonance_ID' 'Theoretical_T1' yes
'_T1rho.Resonance_ID' 'T1rho' yes
'_T2.Resonance_ID' 'T2' yes
'_Theoretical_T2.Resonance_ID' 'Theoretical_T2' yes
'_Auto_relaxation.Resonance_ID' 'Auto_relaxation' yes
'_Theoretical_auto_relaxation.Resonance_ID' 'Theoretical_auto_relaxation' yes
'_Dipole_dipole_relax.Resonance_ID_1' 'Dipole_dipole_relax' yes
'_Dipole_dipole_relax.Resonance_ID_2' 'Dipole_dipole_relax' yes
'_Cross_correlation_DD.Dipole_1_Resonance_ID_1' 'Cross_correlation_DD' yes
'_Cross_correlation_DD.Dipole_1_Resonance_ID_2' 'Cross_correlation_DD' yes
'_Cross_correlation_DD.Dipole_2_Resonance_ID_1' 'Cross_correlation_DD' yes
'_Cross_correlation_DD.Dipole_2_Resonance_ID_2' 'Cross_correlation_DD' yes
'_Theoretical_cross_correlation_DD.Dipole_1_Resonance_ID_1' 'Theoretical_cross_correlation_DD' yes
'_Theoretical_cross_correlation_DD.Dipole_1_Resonance_ID_2' 'Theoretical_cross_correlation_DD' yes
'_Theoretical_cross_correlation_DD.Dipole_2_Resonance_ID_1' 'Theoretical_cross_correlation_DD' yes
'_Theoretical_cross_correlation_DD.Dipole_2_Resonance_ID_2' 'Theoretical_cross_correlation_DD' yes
'_Cross_correlation_D_CSA.Dipole_resonance_ID_1' 'Cross_correlation_D_CSA' yes
'_Cross_correlation_D_CSA.Dipole_resonance_ID_2' 'Cross_correlation_D_CSA' yes
'_Cross_correlation_D_CSA.CSA_resonance_ID_1' 'Cross_correlation_D_CSA' yes
'_Cross_correlation_D_CSA.CSA_resonance_ID_2' 'Cross_correlation_D_CSA' yes
'_Order_param.Resonance_ID' 'Order_param' yes
'_D_H_fractionation_factor.Resonance_ID' 'D_H_fractionation_factor' yes
'_Binding_result.Resonance_ID' 'Binding_result' yes
'_Gen_dist_constraint.Resonance_ID_1' 'Gen_dist_constraint' yes
'_Gen_dist_constraint.Resonance_ID_2' 'Gen_dist_constraint' yes
'_Dist_constraint.Resonance_ID' 'Dist_constraint' yes
'_Floating_chirality.Resonance_ID_1' 'Floating_chirality' yes
'_Floating_chirality.Resonance_ID_2' 'Floating_chirality' yes
'_Torsion_angle_constraint.Resonance_ID_1' 'Torsion_angle_constraint' yes
'_Torsion_angle_constraint.Resonance_ID_2' 'Torsion_angle_constraint' yes
'_Torsion_angle_constraint.Resonance_ID_3' 'Torsion_angle_constraint' yes
'_Torsion_angle_constraint.Resonance_ID_4' 'Torsion_angle_constraint' yes
'_RDC_constraint.Resonance_ID_1' 'RDC_constraint' yes
'_RDC_constraint.Resonance_ID_2' 'RDC_constraint' yes
'_J_three_bond_constraint.Resonance_ID_1' 'J_three_bond_constraint' yes
'_J_three_bond_constraint.Resonance_ID_2' 'J_three_bond_constraint' yes
'_J_three_bond_constraint.Resonance_ID_3' 'J_three_bond_constraint' yes
'_J_three_bond_constraint.Resonance_ID_4' 'J_three_bond_constraint' yes
'_CA_CB_constraint.Resonance_ID_1' 'CA_CB_constraint' yes
'_CA_CB_constraint.Resonance_ID_2' 'CA_CB_constraint' yes
'_CA_CB_constraint.Resonance_ID_3' 'CA_CB_constraint' yes
'_CA_CB_constraint.Resonance_ID_4' 'CA_CB_constraint' yes
'_CA_CB_constraint.Resonance_ID_5' 'CA_CB_constraint' yes
'_H_chem_shift_constraint.Resonance_ID' 'H_chem_shift_constraint' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Atom_chem_shift.Resonance_ID' '_Resonance.ID'
'_Coupling_constant.Resonance_ID_1' '_Resonance.ID'
'_Coupling_constant.Resonance_ID_2' '_Resonance.ID'
'_Theoretical_coupling_constant.Resonance_ID_1' '_Resonance.ID'
'_Theoretical_coupling_constant.Resonance_ID_2' '_Resonance.ID'
'_Assigned_peak_chem_shift.Resonance_ID' '_Resonance.ID'
'_Assigned_spectral_transition.Resonance_ID' '_Resonance.ID'
'_Resonance_covalent_link.Resonance_ID_1' '_Resonance.ID'
'_Resonance_covalent_link.Resonance_ID_2' '_Resonance.ID'
'_Isotope_effect.Resonance_ID_1' '_Resonance.ID'
'_Isotope_effect.Resonance_ID_2' '_Resonance.ID'
'_Chem_shift_perturbation.Resonance_ID' '_Resonance.ID'
'_CS_anisotropy.Resonance_ID' '_Resonance.ID'
'_RDC.Resonance_ID_1' '_Resonance.ID'
'_RDC.Resonance_ID_2' '_Resonance.ID'
'_Dipolar_coupling.Resonance_ID_1' '_Resonance.ID'
'_Dipolar_coupling.Resonance_ID_2' '_Resonance.ID'
'_Spectral_density.Resonance_ID' '_Resonance.ID'
'_Other_data.Resonance_ID' '_Resonance.ID'
'_Chemical_rate.Resonance_ID' '_Resonance.ID'
'_H_exch_rate.Resonance_ID' '_Resonance.ID'
'_H_exch_protection_factor.Resonance_ID' '_Resonance.ID'
'_Homonucl_NOE.Resonance_ID_1' '_Resonance.ID'
'_Homonucl_NOE.Resonance_ID_2' '_Resonance.ID'
'_Heteronucl_NOE.Resonance_ID_1' '_Resonance.ID'
'_Heteronucl_NOE.Resonance_ID_2' '_Resonance.ID'
'_Theoretical_heteronucl_NOE.Resonance_ID_1' '_Resonance.ID'
'_Theoretical_heteronucl_NOE.Resonance_ID_2' '_Resonance.ID'
'_T1.Resonance_ID' '_Resonance.ID'
'_Theoretical_T1.Resonance_ID' '_Resonance.ID'
'_T1rho.Resonance_ID' '_Resonance.ID'
'_T2.Resonance_ID' '_Resonance.ID'
'_Theoretical_T2.Resonance_ID' '_Resonance.ID'
'_Auto_relaxation.Resonance_ID' '_Resonance.ID'
'_Theoretical_auto_relaxation.Resonance_ID' '_Resonance.ID'
'_Dipole_dipole_relax.Resonance_ID_1' '_Resonance.ID'
'_Dipole_dipole_relax.Resonance_ID_2' '_Resonance.ID'
'_Cross_correlation_DD.Dipole_1_Resonance_ID_1' '_Resonance.ID'
'_Cross_correlation_DD.Dipole_1_Resonance_ID_2' '_Resonance.ID'
'_Cross_correlation_DD.Dipole_2_Resonance_ID_1' '_Resonance.ID'
'_Cross_correlation_DD.Dipole_2_Resonance_ID_2' '_Resonance.ID'
'_Theoretical_cross_correlation_DD.Dipole_1_Resonance_ID_1' '_Resonance.ID'
'_Theoretical_cross_correlation_DD.Dipole_1_Resonance_ID_2' '_Resonance.ID'
'_Theoretical_cross_correlation_DD.Dipole_2_Resonance_ID_1' '_Resonance.ID'
'_Theoretical_cross_correlation_DD.Dipole_2_Resonance_ID_2' '_Resonance.ID'
'_Cross_correlation_D_CSA.Dipole_resonance_ID_1' '_Resonance.ID'
'_Cross_correlation_D_CSA.Dipole_resonance_ID_2' '_Resonance.ID'
'_Cross_correlation_D_CSA.CSA_resonance_ID_1' '_Resonance.ID'
'_Cross_correlation_D_CSA.CSA_resonance_ID_2' '_Resonance.ID'
'_Order_param.Resonance_ID' '_Resonance.ID'
'_D_H_fractionation_factor.Resonance_ID' '_Resonance.ID'
'_Binding_result.Resonance_ID' '_Resonance.ID'
'_Gen_dist_constraint.Resonance_ID_1' '_Resonance.ID'
'_Gen_dist_constraint.Resonance_ID_2' '_Resonance.ID'
'_Dist_constraint.Resonance_ID' '_Resonance.ID'
'_Floating_chirality.Resonance_ID_1' '_Resonance.ID'
'_Floating_chirality.Resonance_ID_2' '_Resonance.ID'
'_Torsion_angle_constraint.Resonance_ID_1' '_Resonance.ID'
'_Torsion_angle_constraint.Resonance_ID_2' '_Resonance.ID'
'_Torsion_angle_constraint.Resonance_ID_3' '_Resonance.ID'
'_Torsion_angle_constraint.Resonance_ID_4' '_Resonance.ID'
'_RDC_constraint.Resonance_ID_1' '_Resonance.ID'
'_RDC_constraint.Resonance_ID_2' '_Resonance.ID'
'_J_three_bond_constraint.Resonance_ID_1' '_Resonance.ID'
'_J_three_bond_constraint.Resonance_ID_2' '_Resonance.ID'
'_J_three_bond_constraint.Resonance_ID_3' '_Resonance.ID'
'_J_three_bond_constraint.Resonance_ID_4' '_Resonance.ID'
'_CA_CB_constraint.Resonance_ID_1' '_Resonance.ID'
'_CA_CB_constraint.Resonance_ID_2' '_Resonance.ID'
'_CA_CB_constraint.Resonance_ID_3' '_Resonance.ID'
'_CA_CB_constraint.Resonance_ID_4' '_Resonance.ID'
'_CA_CB_constraint.Resonance_ID_5' '_Resonance.ID'
'_H_chem_shift_constraint.Resonance_ID' '_Resonance.ID'
stop_
_item_type.code 'int'
save_
save__Resonance.Name
_item_description.description
;
Name for the specified resonance
;
_item.name '_Resonance.Name'
_item.category_id 'Resonance'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Resonance.Resonance_set_ID
_item_description.description
;
Pointer to '_Resonance_assignment.Resonance_set_ID'
;
_item.name '_Resonance.Resonance_set_ID'
_item.category_id 'Resonance'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Resonance.Spin_system_ID
_item_description.description
;
Pointer to '_Spin_system.ID'
;
_item.name '_Resonance.Spin_system_ID'
_item.category_id 'Resonance'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Resonance.Sf_ID
_item_description.description
;
Pointer to '_Resonance_linker_list.Sf_ID'
;
_item.name '_Resonance.Sf_ID'
_item.category_id 'Resonance'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Resonance.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Resonance.Entry_ID'
_item.category_id 'Resonance'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Resonance.Resonance_linker_list_ID
_item_description.description
;
Pointer to '_Resonance_linker_list.ID'
;
_item.name '_Resonance.Resonance_linker_list_ID'
_item.category_id 'Resonance'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Resonance_covalent_link
_category.description
;
category description not available
;
_category.id 'Resonance_covalent_link'
loop_
_category_key.name
'_Resonance_covalent_link.Resonance_ID_1'
'_Resonance_covalent_link.Resonance_ID_2'
'_Resonance_covalent_link.Entry_ID'
'_Resonance_covalent_link.Resonance_linker_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'resonance_linker'
stop_
save_
save__Resonance_covalent_link.Resonance_ID_1
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_Resonance_covalent_link.Resonance_ID_1'
_item.category_id 'Resonance_covalent_link'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Resonance_covalent_link.Resonance_ID_2
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_Resonance_covalent_link.Resonance_ID_2'
_item.category_id 'Resonance_covalent_link'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Resonance_covalent_link.Sf_ID
_item_description.description
;
Pointer to '_Resonance_linker_list.Sf_ID'
;
_item.name '_Resonance_covalent_link.Sf_ID'
_item.category_id 'Resonance_covalent_link'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Resonance_covalent_link.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Resonance_covalent_link.Entry_ID'
_item.category_id 'Resonance_covalent_link'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Resonance_covalent_link.Resonance_linker_list_ID
_item_description.description
;
Pointer to '_Resonance_linker_list.ID'
;
_item.name '_Resonance_covalent_link.Resonance_linker_list_ID'
_item.category_id 'Resonance_covalent_link'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Resonance_assignment
_category.description
;
NOT AVAILABLE
;
_category.id 'Resonance_assignment'
loop_
_category_key.name
'_Resonance_assignment.Resonance_set_ID'
'_Resonance_assignment.Entity_assembly_ID'
'_Resonance_assignment.Comp_index_ID'
'_Resonance_assignment.Atom_ID'
'_Resonance_assignment.Entry_ID'
'_Resonance_assignment.Resonance_linker_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'resonance_linker'
stop_
save_
save__Resonance_assignment.Resonance_set_ID
_item_description.description
;
?
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Resonance_assignment.Resonance_set_ID' 'Resonance_assignment' yes
'_Resonance.Resonance_set_ID' 'Resonance' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Resonance.Resonance_set_ID' '_Resonance_assignment.Resonance_set_ID'
stop_
_item_type.code 'int'
save_
save__Resonance_assignment.Assembly_atom_ID
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Resonance_assignment.Assembly_atom_ID'
_item.category_id 'Resonance_assignment'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Resonance_assignment.Entity_assembly_ID
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Resonance_assignment.Entity_assembly_ID'
_item.category_id 'Resonance_assignment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Resonance_assignment.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Resonance_assignment.Entity_ID'
_item.category_id 'Resonance_assignment'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Resonance_assignment.Comp_index_ID
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Resonance_assignment.Comp_index_ID'
_item.category_id 'Resonance_assignment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Resonance_assignment.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Resonance_assignment.Comp_ID'
_item.category_id 'Resonance_assignment'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Resonance_assignment.Atom_ID
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Resonance_assignment.Atom_ID'
_item.category_id 'Resonance_assignment'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Resonance_assignment.Atom_type
_item_description.description
;
?
;
_item.name '_Resonance_assignment.Atom_type'
_item.category_id 'Resonance_assignment'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Resonance_assignment.Atom_isotope_number
_item_description.description
;
Isotope number for the specified atom.
;
_item.name '_Resonance_assignment.Atom_isotope_number'
_item.category_id 'Resonance_assignment'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Resonance_assignment.Atom_set_ID
_item_description.description
;
?
;
_item.name '_Resonance_assignment.Atom_set_ID'
_item.category_id 'Resonance_assignment'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Resonance_assignment.Sf_ID
_item_description.description
;
Pointer to '_Resonance_linker_list.Sf_ID'
;
_item.name '_Resonance_assignment.Sf_ID'
_item.category_id 'Resonance_assignment'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Resonance_assignment.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Resonance_assignment.Entry_ID'
_item.category_id 'Resonance_assignment'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Resonance_assignment.Resonance_linker_list_ID
_item_description.description
;
Pointer to '_Resonance_linker_list.ID'
;
_item.name '_Resonance_assignment.Resonance_linker_list_ID'
_item.category_id 'Resonance_assignment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Spin_system
_category.description
;
NOT AVAILABLE
;
_category.id 'Spin_system'
loop_
_category_key.name
'_Spin_system.ID'
'_Spin_system.Entry_ID'
'_Spin_system.Resonance_linker_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'resonance_linker'
stop_
save_
save__Spin_system.ID
_item_description.description
;
An integer value that uniquely identifies the spin system in the list.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Spin_system.ID' 'Spin_system' yes
'_Resonance.Spin_system_ID' 'Resonance' yes
'_Spin_system_link.From_spin_system_ID' 'Spin_system_link' yes
'_Spin_system_link.To_spin_system_ID' 'Spin_system_link' yes
'_Deduced_secd_struct_feature.Spin_system_ID' 'Deduced_secd_struct_feature' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Resonance.Spin_system_ID' '_Spin_system.ID'
'_Spin_system_link.From_spin_system_ID' '_Spin_system.ID'
'_Spin_system_link.To_spin_system_ID' '_Spin_system.ID'
'_Deduced_secd_struct_feature.Spin_system_ID' '_Spin_system.ID'
stop_
_item_type.code 'int'
save_
save__Spin_system.Entity_assembly_ID
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Spin_system.Entity_assembly_ID'
_item.category_id 'Spin_system'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Spin_system.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Spin_system.Entity_ID'
_item.category_id 'Spin_system'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Spin_system.Comp_index_ID
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Spin_system.Comp_index_ID'
_item.category_id 'Spin_system'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Spin_system.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Spin_system.Comp_ID'
_item.category_id 'Spin_system'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Spin_system.Sf_ID
_item_description.description
;
Pointer to '_Resonance_linker_list.Sf_ID'
;
_item.name '_Spin_system.Sf_ID'
_item.category_id 'Spin_system'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Spin_system.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Spin_system.Entry_ID'
_item.category_id 'Spin_system'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Spin_system.Resonance_linker_list_ID
_item_description.description
;
Pointer to '_Resonance_linker_list.ID'
;
_item.name '_Spin_system.Resonance_linker_list_ID'
_item.category_id 'Spin_system'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Spin_system_link
_category.description
;
NOT AVAILABLE
;
_category.id 'Spin_system_link'
loop_
_category_key.name
'_Spin_system_link.From_spin_system_ID'
'_Spin_system_link.To_spin_system_ID'
'_Spin_system_link.Entry_ID'
'_Spin_system_link.Resonance_linker_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'resonance_linker'
stop_
save_
save__Spin_system_link.From_spin_system_ID
_item_description.description
;
Pointer to '_Spin_system.ID'
;
_item.name '_Spin_system_link.From_spin_system_ID'
_item.category_id 'Spin_system_link'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Spin_system_link.To_spin_system_ID
_item_description.description
;
Pointer to '_Spin_system.ID'
;
_item.name '_Spin_system_link.To_spin_system_ID'
_item.category_id 'Spin_system_link'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Spin_system_link.Offset
_item_description.description
;
The difference in sequence number between the from and to spin system.
For example, if the 'from' spin system is ALA39 and the 'to' spin system is THR38
then the offset is -1.
;
_item.name '_Spin_system_link.Offset'
_item.category_id 'Spin_system_link'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Spin_system_link.Type
_item_description.description
;
The type of link between the from and to spin system.
;
_item.name '_Spin_system_link.Type'
_item.category_id 'Spin_system_link'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag yes
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
identity ?
sequential ?
basepair ?
covalent ?
hbond ?
saltbridge ?
dative ?
stop_
save_
save__Spin_system_link.Selected
_item_description.description
;
Boolean flag that defines if the described link is selected as the correct
link in an assignment process.
;
_item.name '_Spin_system_link.Selected'
_item.category_id 'Spin_system_link'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Spin_system_link.Sf_ID
_item_description.description
;
Pointer to '_Resonance_linker_list.Sf_ID'
;
_item.name '_Spin_system_link.Sf_ID'
_item.category_id 'Spin_system_link'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Spin_system_link.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Spin_system_link.Entry_ID'
_item.category_id 'Spin_system_link'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Spin_system_link.Resonance_linker_list_ID
_item_description.description
;
Pointer to '_Resonance_linker_list.ID'
;
_item.name '_Spin_system_link.Resonance_linker_list_ID'
_item.category_id 'Spin_system_link'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Chem_shift_isotope_effect_list
_category.description
;
Items in the chem_shift_isotope_effect_list category provide information about a list of reported chemical shift values that measure the effects of isotopic substitutions in a molecular entity.
;
_category.id 'Chem_shift_isotope_effect_list'
loop_
_category_key.name
'_Chem_shift_isotope_effect_list.Entry_ID'
'_Chem_shift_isotope_effect_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'chem_shift_isotope_effect'
stop_
save_
save__Chem_shift_isotope_effect_list.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_Chem_shift_isotope_effect_list.Sf_category'
_item.category_id 'Chem_shift_isotope_effect_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Chem_shift_isotope_effect_list.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_Chem_shift_isotope_effect_list.Sf_framecode'
_item.category_id 'Chem_shift_isotope_effect_list'
_item.mandatory_code yes
_item_type.code 'framecode'
_item_default.value 'chem_shift_isotope_effect_list_1'
save_
save__Chem_shift_isotope_effect_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Chem_shift_isotope_effect_list.Entry_ID'
_item.category_id 'Chem_shift_isotope_effect_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Chem_shift_isotope_effect_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Chem_shift_isotope_effect_list.Sf_ID' 'Chem_shift_isotope_effect_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Chem_shift_isotope_effect_list.ID
_item_description.description
;
An integer value that uniquely identifies this saveframe of chemical shift
isotope effect values from other saveframes of this category in an entry.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Chem_shift_isotope_effect_list.ID' 'Chem_shift_isotope_effect_list' yes
'_Isotope_effect_experiment.Chem_shift_isotope_effect_list_ID' 'Isotope_effect_experiment' yes
'_Isotope_effect_software.Chem_shift_isotope_effect_list_ID' 'Isotope_effect_software' yes
'_Isotope_effect.Chem_shift_isotope_effect_list_ID' 'Isotope_effect' yes
'_Isotope_label_pattern.Chem_shift_isotope_effect_list_ID' 'Isotope_label_pattern' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Isotope_effect_experiment.Chem_shift_isotope_effect_list_ID' '_Chem_shift_isotope_effect_list.ID'
'_Isotope_effect_software.Chem_shift_isotope_effect_list_ID' '_Chem_shift_isotope_effect_list.ID'
'_Isotope_effect.Chem_shift_isotope_effect_list_ID' '_Chem_shift_isotope_effect_list.ID'
'_Isotope_label_pattern.Chem_shift_isotope_effect_list_ID' '_Chem_shift_isotope_effect_list.ID'
stop_
_item_type.code 'int'
save_
save__Chem_shift_isotope_effect_list.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Chem_shift_isotope_effect_list.Name'
_item.category_id 'Chem_shift_isotope_effect_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Chem_shift_isotope_effect_list.Data_file_name
_item_description.description
;
The name of the file submitted with this depostion that contains the quantitative
data for this saveframe.
;
_item.name '_Chem_shift_isotope_effect_list.Data_file_name'
_item.category_id 'Chem_shift_isotope_effect_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Chem_shift_isotope_effect_list.Sample_condition_list_ID
_item_description.description
;
Pointer to '_Sample_condition_list.ID'
;
_item.name '_Chem_shift_isotope_effect_list.Sample_condition_list_ID'
_item.category_id 'Chem_shift_isotope_effect_list'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Chem_shift_isotope_effect_list.Sample_condition_list_label
_item_description.description
;
Pointer to a saveframe of the category 'sample_conditions'
;
_item.name '_Chem_shift_isotope_effect_list.Sample_condition_list_label'
_item.category_id 'Chem_shift_isotope_effect_list'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Chem_shift_isotope_effect_list.Isotope_effect_type
_item_description.description
;
The type of isotope chemical shift effect.
;
_item.name '_Chem_shift_isotope_effect_list.Isotope_effect_type'
_item.category_id 'Chem_shift_isotope_effect_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Chem_shift_isotope_effect_list.Isotope_effect_val_units
_item_description.description
;
The units for the isotope chemical shift effect.
;
_item.name '_Chem_shift_isotope_effect_list.Isotope_effect_val_units'
_item.category_id 'Chem_shift_isotope_effect_list'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Chem_shift_isotope_effect_list.Details
_item_description.description
;
Text providing additional information regarding the chemical shift isotope
effect data and its derivation.
;
_item.name '_Chem_shift_isotope_effect_list.Details'
_item.category_id 'Chem_shift_isotope_effect_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Chem_shift_isotope_effect_list.Text_data_format
_item_description.description
;
The data format used to represent the chemical shift isotope effect data
as ASCII text in the text block that is the value to the '_Chem_shift_isotope_effect.Text_data'
tag.
;
_item.name '_Chem_shift_isotope_effect_list.Text_data_format'
_item.category_id 'Chem_shift_isotope_effect_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Chem_shift_isotope_effect_list.Text_data
_item_description.description
;
A set of chemical shift isotope effect data formatted as ASCII text.
;
_item.name '_Chem_shift_isotope_effect_list.Text_data'
_item.category_id 'Chem_shift_isotope_effect_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save_Isotope_effect_experiment
_category.description
;
Items in the isotope_effect_experiment category provide pointers to the NMR experiments and samples used to collect the data for a set of chemical shift data that report the effect of isotopic substitutions in a molecular assembly.
;
_category.id 'Isotope_effect_experiment'
loop_
_category_key.name
'_Isotope_effect_experiment.Experiment_ID'
'_Isotope_effect_experiment.Entry_ID'
'_Isotope_effect_experiment.Chem_shift_isotope_effect_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'chem_shift_isotope_effect'
stop_
save_
save__Isotope_effect_experiment.Experiment_ID
_item_description.description
;
Pointer to '_Experiment.ID'
;
_item.name '_Isotope_effect_experiment.Experiment_ID'
_item.category_id 'Isotope_effect_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Isotope_effect_experiment.Experiment_name
_item_description.description
;
Pointer to a saveframe of the category 'NMR_spectrometer_expt'
;
_item.name '_Isotope_effect_experiment.Experiment_name'
_item.category_id 'Isotope_effect_experiment'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Isotope_effect_experiment.Sample_ID
_item_description.description
;
Pointer to '_Sample.ID'
;
_item.name '_Isotope_effect_experiment.Sample_ID'
_item.category_id 'Isotope_effect_experiment'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Isotope_effect_experiment.Sample_label
_item_description.description
;
Pointer to a saveframe of the category 'sample'
;
_item.name '_Isotope_effect_experiment.Sample_label'
_item.category_id 'Isotope_effect_experiment'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Isotope_effect_experiment.Sample_state
_item_description.description
;
Physical state of the sample either anisotropic or isotropic.
;
_item.name '_Isotope_effect_experiment.Sample_state'
_item.category_id 'Isotope_effect_experiment'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
isotropic ?
anisotropic ?
solid ?
stop_
save_
save__Isotope_effect_experiment.Sf_ID
_item_description.description
;
Pointer to '_Chem_shift_isotope_effect_list.Sf_ID'
;
_item.name '_Isotope_effect_experiment.Sf_ID'
_item.category_id 'Isotope_effect_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Isotope_effect_experiment.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Isotope_effect_experiment.Entry_ID'
_item.category_id 'Isotope_effect_experiment'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Isotope_effect_experiment.Chem_shift_isotope_effect_list_ID
_item_description.description
;
Pointer to '_Chem_shift_isotope_effect_list.ID'
;
_item.name '_Isotope_effect_experiment.Chem_shift_isotope_effect_list_ID'
_item.category_id 'Isotope_effect_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Isotope_effect_software
_category.description
;
Items in the isotope_effect_software category provide pointers to the software category and methods category where descriptions of software applications and methods can be found.
;
_category.id 'Isotope_effect_software'
loop_
_category_key.name
'_Isotope_effect_software.Software_ID'
'_Isotope_effect_software.Entry_ID'
'_Isotope_effect_software.Chem_shift_isotope_effect_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'chem_shift_isotope_effect'
stop_
save_
save__Isotope_effect_software.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_Isotope_effect_software.Software_ID'
_item.category_id 'Isotope_effect_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Isotope_effect_software.Software_label
_item_description.description
;
Pointer to a saveframe of the category 'software'
;
_item.name '_Isotope_effect_software.Software_label'
_item.category_id 'Isotope_effect_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Isotope_effect_software.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_Isotope_effect_software.Method_ID'
_item.category_id 'Isotope_effect_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Isotope_effect_software.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_Isotope_effect_software.Method_label'
_item.category_id 'Isotope_effect_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Isotope_effect_software.Sf_ID
_item_description.description
;
Pointer to '_Chem_shift_isotope_effect_list.Sf_ID'
;
_item.name '_Isotope_effect_software.Sf_ID'
_item.category_id 'Isotope_effect_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Isotope_effect_software.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Isotope_effect_software.Entry_ID'
_item.category_id 'Isotope_effect_software'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Isotope_effect_software.Chem_shift_isotope_effect_list_ID
_item_description.description
;
Pointer to '_Chem_shift_isotope_effect_list.ID'
;
_item.name '_Isotope_effect_software.Chem_shift_isotope_effect_list_ID'
_item.category_id 'Isotope_effect_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Isotope_effect
_category.description
;
Items in the atom_chem_shift category describe the chemical shift value assigned to specific atoms in a molecular assembly.
;
_category.id 'Isotope_effect'
loop_
_category_key.name
'_Isotope_effect.ID'
'_Isotope_effect.Entry_ID'
'_Isotope_effect.Chem_shift_isotope_effect_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'chem_shift_isotope_effect'
stop_
save_
save__Isotope_effect.ID
_item_description.description
;
Unique identifier for the observed isotope effect.
;
_item.name '_Isotope_effect.ID'
_item.category_id 'Isotope_effect'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Isotope_effect.Assembly_atom_ID
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Isotope_effect.Assembly_atom_ID'
_item.category_id 'Isotope_effect'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Isotope_effect.Entity_assembly_ID
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Isotope_effect.Entity_assembly_ID'
_item.category_id 'Isotope_effect'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Isotope_effect.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Isotope_effect.Entity_ID'
_item.category_id 'Isotope_effect'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Isotope_effect.Comp_index_ID
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Isotope_effect.Comp_index_ID'
_item.category_id 'Isotope_effect'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Isotope_effect.Seq_ID
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Isotope_effect.Seq_ID'
_item.category_id 'Isotope_effect'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Isotope_effect.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Isotope_effect.Comp_ID'
_item.category_id 'Isotope_effect'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Isotope_effect.Atom_ID
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Isotope_effect.Atom_ID'
_item.category_id 'Isotope_effect'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Isotope_effect.Atom_type
_item_description.description
;
The value for this tag is a standard IUPAC abbreviation for an element
(i.e., H, C, P, etc).
;
_item.name '_Isotope_effect.Atom_type'
_item.category_id 'Isotope_effect'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Isotope_effect.Atom_isotope_number
_item_description.description
;
The mass number for the chemical element defined by the tag '_Atom_type'
or any of its related tags.
;
_item.name '_Isotope_effect.Atom_isotope_number'
_item.category_id 'Isotope_effect'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
1 13 15
;
stop_
save_
save__Isotope_effect.Label_sample_ID_1
_item_description.description
;
Pointer to '_Sample.ID'
;
_item.name '_Isotope_effect.Label_sample_ID_1'
_item.category_id 'Isotope_effect'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Isotope_effect.Label_pattern_ID_1
_item_description.description
;
Pointer to '_Isotope_label_pattern.ID'
;
_item.name '_Isotope_effect.Label_pattern_ID_1'
_item.category_id 'Isotope_effect'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Isotope_effect.Label_1_ID_chem_shift_val
_item_description.description
;
Chemical shift value for the specified atom in the molecular assembly in
a control isotopically labeled sample.
;
_item.name '_Isotope_effect.Label_1_ID_chem_shift_val'
_item.category_id 'Isotope_effect'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Isotope_effect.Label_1_ID_chem_shift_val_err
_item_description.description
;
Estimated error in the chemical shift value for the specified atom in the
molecular assembly in a control isotopically labeled sample.
;
_item.name '_Isotope_effect.Label_1_ID_chem_shift_val_err'
_item.category_id 'Isotope_effect'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Isotope_effect.Label_sample_ID_2
_item_description.description
;
Pointer to '_Sample.ID'
;
_item.name '_Isotope_effect.Label_sample_ID_2'
_item.category_id 'Isotope_effect'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Isotope_effect.Label_pattern_ID_2
_item_description.description
;
Pointer to '_Isotope_label_pattern.ID'
;
_item.name '_Isotope_effect.Label_pattern_ID_2'
_item.category_id 'Isotope_effect'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Isotope_effect.Label_2_ID_chem_shift_val
_item_description.description
;
Chemical shift value for the specified atom in the molecular assembly in
the experimental isotopically labeled sample.
;
_item.name '_Isotope_effect.Label_2_ID_chem_shift_val'
_item.category_id 'Isotope_effect'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Isotope_effect.Label_2_ID_chem_shift_val_err
_item_description.description
;
Estimated error in the chemical shift value for the specified atom in the
molecular assembly in a experimental isotopically labeled sample.
;
_item.name '_Isotope_effect.Label_2_ID_chem_shift_val_err'
_item.category_id 'Isotope_effect'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Isotope_effect.Chem_shift_val
_item_description.description
;
Observed chemical shift value for the defined atom in the molecular assembly.
;
_item.name '_Isotope_effect.Chem_shift_val'
_item.category_id 'Isotope_effect'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Isotope_effect.Chem_shift_val_err
_item_description.description
;
Estimated error in the observed chemical shift value for the defined atom
in the molecular assembly.
;
_item.name '_Isotope_effect.Chem_shift_val_err'
_item.category_id 'Isotope_effect'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Isotope_effect.Resonance_ID_1
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_Isotope_effect.Resonance_ID_1'
_item.category_id 'Isotope_effect'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Isotope_effect.Resonance_ID_2
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_Isotope_effect.Resonance_ID_2'
_item.category_id 'Isotope_effect'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Isotope_effect.Auth_entity_assembly_ID
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_Isotope_effect.Auth_entity_assembly_ID'
_item.category_id 'Isotope_effect'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Isotope_effect.Auth_seq_ID
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Isotope_effect.Auth_seq_ID'
_item.category_id 'Isotope_effect'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__Isotope_effect.Auth_comp_ID
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Isotope_effect.Auth_comp_ID'
_item.category_id 'Isotope_effect'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__Isotope_effect.Auth_atom_ID
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Isotope_effect.Auth_atom_ID'
_item.category_id 'Isotope_effect'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__Isotope_effect.Sf_ID
_item_description.description
;
Pointer to '_Chem_shift_isotope_effect_list.Sf_ID'
;
_item.name '_Isotope_effect.Sf_ID'
_item.category_id 'Isotope_effect'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Isotope_effect.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Isotope_effect.Entry_ID'
_item.category_id 'Isotope_effect'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Isotope_effect.Chem_shift_isotope_effect_list_ID
_item_description.description
;
Pointer to '_Chem_shift_isotope_effect_list.ID'
;
_item.name '_Isotope_effect.Chem_shift_isotope_effect_list_ID'
_item.category_id 'Isotope_effect'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Isotope_label_pattern
_category.description
;
Items in the isotope_label_pattern define the isotope number of the atoms in the molecules studied.
;
_category.id 'Isotope_label_pattern'
loop_
_category_key.name
'_Isotope_label_pattern.ID'
'_Isotope_label_pattern.Entry_ID'
'_Isotope_label_pattern.Chem_shift_isotope_effect_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'chem_shift_isotope_effect'
stop_
save_
save__Isotope_label_pattern.ID
_item_description.description
;
Unique identifier for the defined isotope labeling pattern.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Isotope_label_pattern.ID' 'Isotope_label_pattern' yes
'_Isotope_effect.Label_pattern_ID_1' 'Isotope_effect' yes
'_Isotope_effect.Label_pattern_ID_2' 'Isotope_effect' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Isotope_effect.Label_pattern_ID_1' '_Isotope_label_pattern.ID'
'_Isotope_effect.Label_pattern_ID_2' '_Isotope_label_pattern.ID'
stop_
_item_type.code 'int'
save_
save__Isotope_label_pattern.Assembly_atom_ID
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Isotope_label_pattern.Assembly_atom_ID'
_item.category_id 'Isotope_label_pattern'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Isotope_label_pattern.Entity_assembly_ID
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Isotope_label_pattern.Entity_assembly_ID'
_item.category_id 'Isotope_label_pattern'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Isotope_label_pattern.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Isotope_label_pattern.Entity_ID'
_item.category_id 'Isotope_label_pattern'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Isotope_label_pattern.Comp_index_ID
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Isotope_label_pattern.Comp_index_ID'
_item.category_id 'Isotope_label_pattern'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Isotope_label_pattern.Seq_ID
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Isotope_label_pattern.Seq_ID'
_item.category_id 'Isotope_label_pattern'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Isotope_label_pattern.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Isotope_label_pattern.Comp_ID'
_item.category_id 'Isotope_label_pattern'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Isotope_label_pattern.Atom_ID
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Isotope_label_pattern.Atom_ID'
_item.category_id 'Isotope_label_pattern'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Isotope_label_pattern.Atom_type
_item_description.description
;
The value for this tag is a standard IUPAC abbreviation for an element
(i.e., H, C, P, etc).
;
_item.name '_Isotope_label_pattern.Atom_type'
_item.category_id 'Isotope_label_pattern'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Isotope_label_pattern.Atom_isotope_number
_item_description.description
;
The mass number for the chemical element defined by the tag '_Atom_type'
or any of its related tags.
;
_item.name '_Isotope_label_pattern.Atom_isotope_number'
_item.category_id 'Isotope_label_pattern'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Isotope_label_pattern.Auth_entity_assembly_ID
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_Isotope_label_pattern.Auth_entity_assembly_ID'
_item.category_id 'Isotope_label_pattern'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Isotope_label_pattern.Auth_seq_ID
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Isotope_label_pattern.Auth_seq_ID'
_item.category_id 'Isotope_label_pattern'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__Isotope_label_pattern.Auth_comp_ID
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Isotope_label_pattern.Auth_comp_ID'
_item.category_id 'Isotope_label_pattern'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__Isotope_label_pattern.Auth_atom_ID
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Isotope_label_pattern.Auth_atom_ID'
_item.category_id 'Isotope_label_pattern'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__Isotope_label_pattern.Sf_ID
_item_description.description
;
Pointer to '_Chem_shift_isotope_effect_list.Sf_ID'
;
_item.name '_Isotope_label_pattern.Sf_ID'
_item.category_id 'Isotope_label_pattern'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Isotope_label_pattern.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Isotope_label_pattern.Entry_ID'
_item.category_id 'Isotope_label_pattern'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Isotope_label_pattern.Chem_shift_isotope_effect_list_ID
_item_description.description
;
Pointer to '_Chem_shift_isotope_effect_list.ID'
;
_item.name '_Isotope_label_pattern.Chem_shift_isotope_effect_list_ID'
_item.category_id 'Isotope_label_pattern'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Chem_shift_perturbation_list
_category.description
;
category description not available
;
_category.id 'Chem_shift_perturbation_list'
loop_
_category_key.name
'_Chem_shift_perturbation_list.Entry_ID'
'_Chem_shift_perturbation_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'chem_shift_perturbation'
stop_
save_
save__Chem_shift_perturbation_list.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_Chem_shift_perturbation_list.Sf_category'
_item.category_id 'Chem_shift_perturbation_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Chem_shift_perturbation_list.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_Chem_shift_perturbation_list.Sf_framecode'
_item.category_id 'Chem_shift_perturbation_list'
_item.mandatory_code yes
_item_type.code 'framecode'
_item_default.value 'mol_interaction_chem_shift_list_1'
save_
save__Chem_shift_perturbation_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Chem_shift_perturbation_list.Entry_ID'
_item.category_id 'Chem_shift_perturbation_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Chem_shift_perturbation_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Chem_shift_perturbation_list.Sf_ID' 'Chem_shift_perturbation_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Chem_shift_perturbation_list.ID
_item_description.description
;
An integer value that uniquely identifies this saveframe of molecular interaction
information from other saveframes of this category in an entry.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Chem_shift_perturbation_list.ID' 'Chem_shift_perturbation_list' yes
'_Chem_shift_perturbation_experiment.Chem_shift_perturbation_list_ID' 'Chem_shift_perturbation_experiment' yes
'_Chem_shift_perturbation_software.Chem_shift_perturbation_list_ID' 'Chem_shift_perturbation_software' yes
'_Chem_shift_perturbation.Chem_shift_perturbation_list_ID' 'Chem_shift_perturbation' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Chem_shift_perturbation_experiment.Chem_shift_perturbation_list_ID' '_Chem_shift_perturbation_list.ID'
'_Chem_shift_perturbation_software.Chem_shift_perturbation_list_ID' '_Chem_shift_perturbation_list.ID'
'_Chem_shift_perturbation.Chem_shift_perturbation_list_ID' '_Chem_shift_perturbation_list.ID'
stop_
_item_type.code 'int'
save_
save__Chem_shift_perturbation_list.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Chem_shift_perturbation_list.Name'
_item.category_id 'Chem_shift_perturbation_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Chem_shift_perturbation_list.Type
_item_description.description
;
The type of chemical shift perturbation reported.
;
_item.name '_Chem_shift_perturbation_list.Type'
_item.category_id 'Chem_shift_perturbation_list'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
'macromolecular binding' ?
'ligand binding' ?
'ligand fragment binding' ?
'paramagnetic ligand binding' ?
stop_
save_
save__Chem_shift_perturbation_list.Data_file_name
_item_description.description
;
The name of the file submitted with this depostion that contains the quantitative
data for this saveframe.
;
_item.name '_Chem_shift_perturbation_list.Data_file_name'
_item.category_id 'Chem_shift_perturbation_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Chem_shift_perturbation_list.Sample_condition_list_ID
_item_description.description
;
Pointer to '_Sample_condition_list.ID'
;
_item.name '_Chem_shift_perturbation_list.Sample_condition_list_ID'
_item.category_id 'Chem_shift_perturbation_list'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Chem_shift_perturbation_list.Sample_condition_list_label
_item_description.description
;
Pointer to a saveframe of the category 'sample_conditions'
;
_item.name '_Chem_shift_perturbation_list.Sample_condition_list_label'
_item.category_id 'Chem_shift_perturbation_list'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Chem_shift_perturbation_list.Chem_shift_ref_set_ID
_item_description.description
;
Pointer to '_Chem_shift_reference.ID'
;
_item.name '_Chem_shift_perturbation_list.Chem_shift_ref_set_ID'
_item.category_id 'Chem_shift_perturbation_list'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Chem_shift_perturbation_list.Chem_shift_ref_set_label
_item_description.description
;
Pointer to a saveframe of the category 'chemical_shift_reference.' This
is the saveframe where the chemical shift referencing standards are described.
;
_item.name '_Chem_shift_perturbation_list.Chem_shift_ref_set_label'
_item.category_id 'Chem_shift_perturbation_list'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Chem_shift_perturbation_list.Details
_item_description.description
;
Text providing additional information regarding the set of molecular interaction
data and their derivation.
;
_item.name '_Chem_shift_perturbation_list.Details'
_item.category_id 'Chem_shift_perturbation_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Chem_shift_perturbation_list.Text_data_format
_item_description.description
;
The data format used to represent the chemical shift data for molecular
interaction observations as ASCII text in the text block that is the value to the
'_Mol_interaction_chem_shift_diff.Text_data' tag.
;
_item.name '_Chem_shift_perturbation_list.Text_data_format'
_item.category_id 'Chem_shift_perturbation_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Chem_shift_perturbation_list.Text_data
_item_description.description
;
A set of chemical shift data defining molecular interactions formatted
as ASCII text.
;
_item.name '_Chem_shift_perturbation_list.Text_data'
_item.category_id 'Chem_shift_perturbation_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save_Chem_shift_perturbation_experiment
_category.description
;
category description not available
;
_category.id 'Chem_shift_perturbation_experiment'
loop_
_category_key.name
'_Chem_shift_perturbation_experiment.Experiment_ID'
'_Chem_shift_perturbation_experiment.Entry_ID'
'_Chem_shift_perturbation_experiment.Chem_shift_perturbation_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'chem_shift_perturbation'
stop_
save_
save__Chem_shift_perturbation_experiment.Experiment_ID
_item_description.description
;
Pointer to '_Experiment.ID'
;
_item.name '_Chem_shift_perturbation_experiment.Experiment_ID'
_item.category_id 'Chem_shift_perturbation_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Chem_shift_perturbation_experiment.Experiment_name
_item_description.description
;
Pointer to a saveframe of the category 'NMR_spectrometer_expt'
;
_item.name '_Chem_shift_perturbation_experiment.Experiment_name'
_item.category_id 'Chem_shift_perturbation_experiment'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Chem_shift_perturbation_experiment.Sample_ID
_item_description.description
;
Pointer to '_Sample.ID'
;
_item.name '_Chem_shift_perturbation_experiment.Sample_ID'
_item.category_id 'Chem_shift_perturbation_experiment'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Chem_shift_perturbation_experiment.Sample_label
_item_description.description
;
Pointer to a saveframe of the category 'sample'
;
_item.name '_Chem_shift_perturbation_experiment.Sample_label'
_item.category_id 'Chem_shift_perturbation_experiment'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Chem_shift_perturbation_experiment.Sample_state
_item_description.description
;
Physical state of the sample either anisotropic or isotropic.
;
_item.name '_Chem_shift_perturbation_experiment.Sample_state'
_item.category_id 'Chem_shift_perturbation_experiment'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
isotropic ?
anisotropic ?
solid ?
stop_
save_
save__Chem_shift_perturbation_experiment.Sf_ID
_item_description.description
;
Pointer to '_Chem_shift_perturbation_list.Sf_ID'
;
_item.name '_Chem_shift_perturbation_experiment.Sf_ID'
_item.category_id 'Chem_shift_perturbation_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Chem_shift_perturbation_experiment.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Chem_shift_perturbation_experiment.Entry_ID'
_item.category_id 'Chem_shift_perturbation_experiment'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Chem_shift_perturbation_experiment.Chem_shift_perturbation_list_ID
_item_description.description
;
Pointer to '_Chem_shift_perturbation_list.ID'
;
_item.name '_Chem_shift_perturbation_experiment.Chem_shift_perturbation_list_ID'
_item.category_id 'Chem_shift_perturbation_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Chem_shift_perturbation_software
_category.description
;
category description not available
;
_category.id 'Chem_shift_perturbation_software'
loop_
_category_key.name
'_Chem_shift_perturbation_software.Software_ID'
'_Chem_shift_perturbation_software.Entry_ID'
'_Chem_shift_perturbation_software.Chem_shift_perturbation_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'chem_shift_perturbation'
stop_
save_
save__Chem_shift_perturbation_software.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_Chem_shift_perturbation_software.Software_ID'
_item.category_id 'Chem_shift_perturbation_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Chem_shift_perturbation_software.Software_label
_item_description.description
;
Pointer to a saveframe of the category 'software'
;
_item.name '_Chem_shift_perturbation_software.Software_label'
_item.category_id 'Chem_shift_perturbation_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Chem_shift_perturbation_software.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_Chem_shift_perturbation_software.Method_ID'
_item.category_id 'Chem_shift_perturbation_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Chem_shift_perturbation_software.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_Chem_shift_perturbation_software.Method_label'
_item.category_id 'Chem_shift_perturbation_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Chem_shift_perturbation_software.Sf_ID
_item_description.description
;
Pointer to '_Chem_shift_perturbation_list.Sf_ID'
;
_item.name '_Chem_shift_perturbation_software.Sf_ID'
_item.category_id 'Chem_shift_perturbation_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Chem_shift_perturbation_software.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Chem_shift_perturbation_software.Entry_ID'
_item.category_id 'Chem_shift_perturbation_software'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Chem_shift_perturbation_software.Chem_shift_perturbation_list_ID
_item_description.description
;
Pointer to '_Chem_shift_perturbation_list.ID'
;
_item.name '_Chem_shift_perturbation_software.Chem_shift_perturbation_list_ID'
_item.category_id 'Chem_shift_perturbation_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Chem_shift_perturbation
_category.description
;
category description not available
;
_category.id 'Chem_shift_perturbation'
loop_
_category_key.name
'_Chem_shift_perturbation.ID'
'_Chem_shift_perturbation.Entry_ID'
'_Chem_shift_perturbation.Chem_shift_perturbation_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'chem_shift_perturbation'
stop_
save_
save__Chem_shift_perturbation.ID
_item_description.description
;
Unique identifier for the observed chemical shift difference for a nuclei
caused by the interaction between two members of the molecular assembly.
;
_item.name '_Chem_shift_perturbation.ID'
_item.category_id 'Chem_shift_perturbation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Chem_shift_perturbation.Assembly_atom_ID
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Chem_shift_perturbation.Assembly_atom_ID'
_item.category_id 'Chem_shift_perturbation'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Chem_shift_perturbation.Entity_assembly_ID
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Chem_shift_perturbation.Entity_assembly_ID'
_item.category_id 'Chem_shift_perturbation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Chem_shift_perturbation.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Chem_shift_perturbation.Entity_ID'
_item.category_id 'Chem_shift_perturbation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Chem_shift_perturbation.Comp_index_ID
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Chem_shift_perturbation.Comp_index_ID'
_item.category_id 'Chem_shift_perturbation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Chem_shift_perturbation.Seq_ID
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Chem_shift_perturbation.Seq_ID'
_item.category_id 'Chem_shift_perturbation'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Chem_shift_perturbation.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Chem_shift_perturbation.Comp_ID'
_item.category_id 'Chem_shift_perturbation'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Chem_shift_perturbation.Atom_ID
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Chem_shift_perturbation.Atom_ID'
_item.category_id 'Chem_shift_perturbation'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Chem_shift_perturbation.Atom_type
_item_description.description
;
The value for this tag is a standard IUPAC abbreviation for an element
(i.e., H, C, P, etc).
;
_item.name '_Chem_shift_perturbation.Atom_type'
_item.category_id 'Chem_shift_perturbation'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Chem_shift_perturbation.Atom_isotope_number
_item_description.description
;
The mass number for the chemical element defined by the tag '_Atom_type'
or any of its related tags.
;
_item.name '_Chem_shift_perturbation.Atom_isotope_number'
_item.category_id 'Chem_shift_perturbation'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Chem_shift_perturbation.Chem_shift_val
_item_description.description
;
Chemical shift value for the atom when in the presence of the molecules
that are interacting with it.
;
_item.name '_Chem_shift_perturbation.Chem_shift_val'
_item.category_id 'Chem_shift_perturbation'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Chem_shift_perturbation.Chem_shift_val_err
_item_description.description
;
Estimated error in the chemical shift value.
;
_item.name '_Chem_shift_perturbation.Chem_shift_val_err'
_item.category_id 'Chem_shift_perturbation'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Chem_shift_perturbation.Difference_chem_shift_val
_item_description.description
;
The difference between the chemical shift value for the atom in the free
state of the molecule and in the state where it is interacting with one or more
other molecules.
;
_item.name '_Chem_shift_perturbation.Difference_chem_shift_val'
_item.category_id 'Chem_shift_perturbation'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Chem_shift_perturbation.Difference_chem_shift_val_err
_item_description.description
;
Estimated error for the delta chemical shift value reported.
;
_item.name '_Chem_shift_perturbation.Difference_chem_shift_val_err'
_item.category_id 'Chem_shift_perturbation'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Chem_shift_perturbation.Resonance_ID
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_Chem_shift_perturbation.Resonance_ID'
_item.category_id 'Chem_shift_perturbation'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Chem_shift_perturbation.Auth_entity_assembly_ID
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_Chem_shift_perturbation.Auth_entity_assembly_ID'
_item.category_id 'Chem_shift_perturbation'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Chem_shift_perturbation.Auth_seq_ID
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Chem_shift_perturbation.Auth_seq_ID'
_item.category_id 'Chem_shift_perturbation'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__Chem_shift_perturbation.Auth_comp_ID
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Chem_shift_perturbation.Auth_comp_ID'
_item.category_id 'Chem_shift_perturbation'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__Chem_shift_perturbation.Auth_atom_ID
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Chem_shift_perturbation.Auth_atom_ID'
_item.category_id 'Chem_shift_perturbation'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__Chem_shift_perturbation.Sf_ID
_item_description.description
;
Pointer to '_Chem_shift_perturbation_list.Sf_ID'
;
_item.name '_Chem_shift_perturbation.Sf_ID'
_item.category_id 'Chem_shift_perturbation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Chem_shift_perturbation.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Chem_shift_perturbation.Entry_ID'
_item.category_id 'Chem_shift_perturbation'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Chem_shift_perturbation.Chem_shift_perturbation_list_ID
_item_description.description
;
Pointer to '_Chem_shift_perturbation_list.ID'
;
_item.name '_Chem_shift_perturbation.Chem_shift_perturbation_list_ID'
_item.category_id 'Chem_shift_perturbation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Chem_shift_anisotropy
_category.description
;
Items in the chem_shift_anisotropy category provide information about a list of reported chemical shift anisotropy values.
;
_category.id 'Chem_shift_anisotropy'
loop_
_category_key.name
'_Chem_shift_anisotropy.Entry_ID'
'_Chem_shift_anisotropy.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'chem_shift_anisotropy'
stop_
save_
save__Chem_shift_anisotropy.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_Chem_shift_anisotropy.Sf_category'
_item.category_id 'Chem_shift_anisotropy'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Chem_shift_anisotropy.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_Chem_shift_anisotropy.Sf_framecode'
_item.category_id 'Chem_shift_anisotropy'
_item.mandatory_code yes
_item_type.code 'framecode'
_item_default.value 'chem_shift_anisotropy_list_1'
save_
save__Chem_shift_anisotropy.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Chem_shift_anisotropy.Entry_ID'
_item.category_id 'Chem_shift_anisotropy'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Chem_shift_anisotropy.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Chem_shift_anisotropy.Sf_ID' 'Chem_shift_anisotropy' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Chem_shift_anisotropy.ID
_item_description.description
;
An integer value that uniquely identifies this saveframe of chemical shift
anisotropy data from other saveframes of this category in an entry.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Chem_shift_anisotropy.ID' 'Chem_shift_anisotropy' yes
'_CS_anisotropy_experiment.Chem_shift_anisotropy_ID' 'CS_anisotropy_experiment' yes
'_CS_anisotropy_software.Chem_shift_anisotropy_ID' 'CS_anisotropy_software' yes
'_CS_anisotropy.Chem_shift_anisotropy_ID' 'CS_anisotropy' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_CS_anisotropy_experiment.Chem_shift_anisotropy_ID' '_Chem_shift_anisotropy.ID'
'_CS_anisotropy_software.Chem_shift_anisotropy_ID' '_Chem_shift_anisotropy.ID'
'_CS_anisotropy.Chem_shift_anisotropy_ID' '_Chem_shift_anisotropy.ID'
stop_
_item_type.code 'int'
save_
save__Chem_shift_anisotropy.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Chem_shift_anisotropy.Name'
_item.category_id 'Chem_shift_anisotropy'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Chem_shift_anisotropy.Data_file_name
_item_description.description
;
The name of the file submitted with this depostion that contains the quantitative
data for this saveframe.
;
_item.name '_Chem_shift_anisotropy.Data_file_name'
_item.category_id 'Chem_shift_anisotropy'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Chem_shift_anisotropy.Sample_condition_list_ID
_item_description.description
;
Pointer to '_Sample_condition_list.ID'
;
_item.name '_Chem_shift_anisotropy.Sample_condition_list_ID'
_item.category_id 'Chem_shift_anisotropy'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Chem_shift_anisotropy.Sample_condition_list_label
_item_description.description
;
Pointer to a saveframe of the category 'sample_conditions'
;
_item.name '_Chem_shift_anisotropy.Sample_condition_list_label'
_item.category_id 'Chem_shift_anisotropy'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Chem_shift_anisotropy.Spectrometer_frequency_1H
_item_description.description
;
NMR spectrometer operating frequency for protons.
;
_item.name '_Chem_shift_anisotropy.Spectrometer_frequency_1H'
_item.category_id 'Chem_shift_anisotropy'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Chem_shift_anisotropy.Val_units
_item_description.description
;
Provide the units used for the chemical shift anisotropy values reported.
;
_item.name '_Chem_shift_anisotropy.Val_units'
_item.category_id 'Chem_shift_anisotropy'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'code'
loop_
_item_enumeration.value
_item_enumeration.detail
ppm ?
ppb ?
stop_
loop_
_item_examples.case
;
ppm
;
stop_
save_
save__Chem_shift_anisotropy.Details
_item_description.description
;
Text describing the reported chemical shift anisotropy data.
;
_item.name '_Chem_shift_anisotropy.Details'
_item.category_id 'Chem_shift_anisotropy'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Chem_shift_anisotropy.Text_data_format
_item_description.description
;
The data format used to represent the chemical shift anisotropy data as
ASCII text in the text block that is the value to the '_Chem_shift_anisotropy.Text_data'
tag.
;
_item.name '_Chem_shift_anisotropy.Text_data_format'
_item.category_id 'Chem_shift_anisotropy'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Chem_shift_anisotropy.Text_data
_item_description.description
;
A set of chemical shift anisotropy data formatted as ASCII text.
;
_item.name '_Chem_shift_anisotropy.Text_data'
_item.category_id 'Chem_shift_anisotropy'
_item.mandatory_code no
_item_type.code 'text'
save_
save_CS_anisotropy_experiment
_category.description
;
Items in the CS_anisotropy_experiment category provide pointers to the NMR experiments and samples used to collect the data for a set of reported chemical shift anisotropy data.
;
_category.id 'CS_anisotropy_experiment'
loop_
_category_key.name
'_CS_anisotropy_experiment.Experiment_ID'
'_CS_anisotropy_experiment.Entry_ID'
'_CS_anisotropy_experiment.Chem_shift_anisotropy_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'chem_shift_anisotropy'
stop_
save_
save__CS_anisotropy_experiment.Experiment_ID
_item_description.description
;
Pointer to '_Experiment.ID'
;
_item.name '_CS_anisotropy_experiment.Experiment_ID'
_item.category_id 'CS_anisotropy_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__CS_anisotropy_experiment.Experiment_name
_item_description.description
;
Pointer to a saveframe of the category 'NMR_spectrometer_expt'
;
_item.name '_CS_anisotropy_experiment.Experiment_name'
_item.category_id 'CS_anisotropy_experiment'
_item.mandatory_code no
_item_type.code 'line'
save_
save__CS_anisotropy_experiment.Sample_ID
_item_description.description
;
Pointer to '_Sample.ID'
;
_item.name '_CS_anisotropy_experiment.Sample_ID'
_item.category_id 'CS_anisotropy_experiment'
_item.mandatory_code no
_item_type.code 'int'
save_
save__CS_anisotropy_experiment.Sample_label
_item_description.description
;
Pointer to a saveframe of the category 'sample'
;
_item.name '_CS_anisotropy_experiment.Sample_label'
_item.category_id 'CS_anisotropy_experiment'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__CS_anisotropy_experiment.Sample_state
_item_description.description
;
Physical state of the sample either anisotropic or isotropic.
;
_item.name '_CS_anisotropy_experiment.Sample_state'
_item.category_id 'CS_anisotropy_experiment'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
isotropic ?
anisotropic ?
solid ?
stop_
save_
save__CS_anisotropy_experiment.Sf_ID
_item_description.description
;
Pointer to '_Chem_shift_anisotropy.Sf_ID'
;
_item.name '_CS_anisotropy_experiment.Sf_ID'
_item.category_id 'CS_anisotropy_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__CS_anisotropy_experiment.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_CS_anisotropy_experiment.Entry_ID'
_item.category_id 'CS_anisotropy_experiment'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__CS_anisotropy_experiment.Chem_shift_anisotropy_ID
_item_description.description
;
Pointer to '_Chem_shift_anisotropy.ID'
;
_item.name '_CS_anisotropy_experiment.Chem_shift_anisotropy_ID'
_item.category_id 'CS_anisotropy_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_CS_anisotropy_software
_category.description
;
Items in the CS_anisotropy_software category provide pointers to the software category and methods category where descriptions of software applications and methods can be found.
;
_category.id 'CS_anisotropy_software'
loop_
_category_key.name
'_CS_anisotropy_software.Software_ID'
'_CS_anisotropy_software.Entry_ID'
'_CS_anisotropy_software.Chem_shift_anisotropy_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'chem_shift_anisotropy'
stop_
save_
save__CS_anisotropy_software.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_CS_anisotropy_software.Software_ID'
_item.category_id 'CS_anisotropy_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__CS_anisotropy_software.Software_label
_item_description.description
;
Pointer to a saveframe of the category 'software'
;
_item.name '_CS_anisotropy_software.Software_label'
_item.category_id 'CS_anisotropy_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__CS_anisotropy_software.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_CS_anisotropy_software.Method_ID'
_item.category_id 'CS_anisotropy_software'
_item.mandatory_code no
_item_type.code 'int'
save_
save__CS_anisotropy_software.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_CS_anisotropy_software.Method_label'
_item.category_id 'CS_anisotropy_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__CS_anisotropy_software.Sf_ID
_item_description.description
;
Pointer to '_Chem_shift_anisotropy.Sf_ID'
;
_item.name '_CS_anisotropy_software.Sf_ID'
_item.category_id 'CS_anisotropy_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__CS_anisotropy_software.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_CS_anisotropy_software.Entry_ID'
_item.category_id 'CS_anisotropy_software'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__CS_anisotropy_software.Chem_shift_anisotropy_ID
_item_description.description
;
Pointer to '_Chem_shift_anisotropy.ID'
;
_item.name '_CS_anisotropy_software.Chem_shift_anisotropy_ID'
_item.category_id 'CS_anisotropy_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_CS_anisotropy
_category.description
;
Items in the CS_anisotropy category describe the chemical shift anisotropy values assigned to specific atoms in a molecular assembly.
;
_category.id 'CS_anisotropy'
loop_
_category_key.name
'_CS_anisotropy.ID'
'_CS_anisotropy.Entry_ID'
'_CS_anisotropy.Chem_shift_anisotropy_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'chem_shift_anisotropy'
stop_
save_
save__CS_anisotropy.ID
_item_description.description
;
Unique identifier for the observed chemical shift anisotropy.
;
_item.name '_CS_anisotropy.ID'
_item.category_id 'CS_anisotropy'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__CS_anisotropy.Assembly_atom_ID
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_CS_anisotropy.Assembly_atom_ID'
_item.category_id 'CS_anisotropy'
_item.mandatory_code no
_item_type.code 'int'
save_
save__CS_anisotropy.Entity_assembly_ID
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_CS_anisotropy.Entity_assembly_ID'
_item.category_id 'CS_anisotropy'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__CS_anisotropy.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_CS_anisotropy.Entity_ID'
_item.category_id 'CS_anisotropy'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__CS_anisotropy.Comp_index_ID
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_CS_anisotropy.Comp_index_ID'
_item.category_id 'CS_anisotropy'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__CS_anisotropy.Seq_ID
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_CS_anisotropy.Seq_ID'
_item.category_id 'CS_anisotropy'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__CS_anisotropy.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_CS_anisotropy.Comp_ID'
_item.category_id 'CS_anisotropy'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__CS_anisotropy.Atom_ID
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_CS_anisotropy.Atom_ID'
_item.category_id 'CS_anisotropy'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__CS_anisotropy.Atom_type
_item_description.description
;
The value for this tag is a standard IUPAC abbreviation for an element
(i.e., H, C, P, etc).
;
_item.name '_CS_anisotropy.Atom_type'
_item.category_id 'CS_anisotropy'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__CS_anisotropy.Atom_isotope_number
_item_description.description
;
The mass number for the chemical element defined by the tag '_Atom_type'
or any of its related tags.
;
_item.name '_CS_anisotropy.Atom_isotope_number'
_item.category_id 'CS_anisotropy'
_item.mandatory_code no
_item_type.code 'int'
save_
save__CS_anisotropy.Val
_item_description.description
;
Chemical shift anisotropy value
;
_item.name '_CS_anisotropy.Val'
_item.category_id 'CS_anisotropy'
_item.mandatory_code yes
_item_type.code 'float'
save_
save__CS_anisotropy.Val_err
_item_description.description
;
Estimated error in the chemical shift anisotropy value
;
_item.name '_CS_anisotropy.Val_err'
_item.category_id 'CS_anisotropy'
_item.mandatory_code no
_item_type.code 'float'
save_
save__CS_anisotropy.Principal_value_sigma_11_val
_item_description.description
;
Value for the first diagonal element for the principal matrix.
;
_item.name '_CS_anisotropy.Principal_value_sigma_11_val'
_item.category_id 'CS_anisotropy'
_item.mandatory_code no
_item_type.code 'float'
save_
save__CS_anisotropy.Principal_value_sigma_22_val
_item_description.description
;
Value for the second diagonal element for the principal matrix.
;
_item.name '_CS_anisotropy.Principal_value_sigma_22_val'
_item.category_id 'CS_anisotropy'
_item.mandatory_code no
_item_type.code 'float'
save_
save__CS_anisotropy.Principal_value_sigma_33_val
_item_description.description
;
Value for the third diagonal element for the principal matrix.
;
_item.name '_CS_anisotropy.Principal_value_sigma_33_val'
_item.category_id 'CS_anisotropy'
_item.mandatory_code no
_item_type.code 'float'
save_
save__CS_anisotropy.Principal_Euler_angle_alpha_val
_item_description.description
;
Value for alpha Euler angle.
;
_item.name '_CS_anisotropy.Principal_Euler_angle_alpha_val'
_item.category_id 'CS_anisotropy'
_item.mandatory_code no
_item_type.code 'float'
save_
save__CS_anisotropy.Principal_Euler_angle_beta_val
_item_description.description
;
Value for the beta Euler angle.
;
_item.name '_CS_anisotropy.Principal_Euler_angle_beta_val'
_item.category_id 'CS_anisotropy'
_item.mandatory_code no
_item_type.code 'float'
save_
save__CS_anisotropy.Principal_Euler_angle_gamma_val
_item_description.description
;
Value for the gamma Euler angle.
;
_item.name '_CS_anisotropy.Principal_Euler_angle_gamma_val'
_item.category_id 'CS_anisotropy'
_item.mandatory_code no
_item_type.code 'float'
save_
save__CS_anisotropy.Bond_length
_item_description.description
;
Value for the bond length
;
_item.name '_CS_anisotropy.Bond_length'
_item.category_id 'CS_anisotropy'
_item.mandatory_code no
_item_type.code 'float'
save_
save__CS_anisotropy.Resonance_ID
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_CS_anisotropy.Resonance_ID'
_item.category_id 'CS_anisotropy'
_item.mandatory_code no
_item_type.code 'int'
save_
save__CS_anisotropy.Auth_entity_assembly_ID
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_CS_anisotropy.Auth_entity_assembly_ID'
_item.category_id 'CS_anisotropy'
_item.mandatory_code no
_item_type.code 'code'
save_
save__CS_anisotropy.Auth_seq_ID
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_CS_anisotropy.Auth_seq_ID'
_item.category_id 'CS_anisotropy'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__CS_anisotropy.Auth_comp_ID
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_CS_anisotropy.Auth_comp_ID'
_item.category_id 'CS_anisotropy'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__CS_anisotropy.Auth_atom_ID
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_CS_anisotropy.Auth_atom_ID'
_item.category_id 'CS_anisotropy'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__CS_anisotropy.Sf_ID
_item_description.description
;
Pointer to '_Chem_shift_anisotropy.Sf_ID'
;
_item.name '_CS_anisotropy.Sf_ID'
_item.category_id 'CS_anisotropy'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__CS_anisotropy.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_CS_anisotropy.Entry_ID'
_item.category_id 'CS_anisotropy'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__CS_anisotropy.Chem_shift_anisotropy_ID
_item_description.description
;
Pointer to '_Chem_shift_anisotropy.ID'
;
_item.name '_CS_anisotropy.Chem_shift_anisotropy_ID'
_item.category_id 'CS_anisotropy'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_RDC_list
_category.description
;
Items in the RDC_list category provide information about a list of reported residual dipolar coupling values.
;
_category.id 'RDC_list'
loop_
_category_key.name
'_RDC_list.Entry_ID'
'_RDC_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'RDCs'
stop_
save_
save__RDC_list.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_RDC_list.Sf_category'
_item.category_id 'RDC_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__RDC_list.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_RDC_list.Sf_framecode'
_item.category_id 'RDC_list'
_item.mandatory_code yes
_item_type.code 'framecode'
_item_default.value 'RDC_list_1'
save_
save__RDC_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_RDC_list.Entry_ID'
_item.category_id 'RDC_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__RDC_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_RDC_list.Sf_ID' 'RDC_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__RDC_list.ID
_item_description.description
;
Unique identifier for the list of observed residual dipolar couplings.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_RDC_list.ID' 'RDC_list' yes
'_RDC_experiment.RDC_list_ID' 'RDC_experiment' yes
'_RDC_software.RDC_list_ID' 'RDC_software' yes
'_RDC.RDC_list_ID' 'RDC' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_RDC_experiment.RDC_list_ID' '_RDC_list.ID'
'_RDC_software.RDC_list_ID' '_RDC_list.ID'
'_RDC.RDC_list_ID' '_RDC_list.ID'
stop_
_item_type.code 'int'
save_
save__RDC_list.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_RDC_list.Name'
_item.category_id 'RDC_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__RDC_list.Data_file_name
_item_description.description
;
The name of the file submitted with this depostion that contains the quantitative
data for this saveframe.
;
_item.name '_RDC_list.Data_file_name'
_item.category_id 'RDC_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__RDC_list.Sample_condition_list_ID
_item_description.description
;
Pointer to '_Sample_condition_list.ID'
;
_item.name '_RDC_list.Sample_condition_list_ID'
_item.category_id 'RDC_list'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__RDC_list.Sample_condition_list_label
_item_description.description
;
The label for the set of experimental sample conditions used to collect
the data for determination of the residual dipolar coupling values.
;
_item.name '_RDC_list.Sample_condition_list_label'
_item.category_id 'RDC_list'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__RDC_list.Spectrometer_frequency_1H
_item_description.description
;
The operating proton frequency in MHz of the NMR spectrometer used to collect
the data.
;
_item.name '_RDC_list.Spectrometer_frequency_1H'
_item.category_id 'RDC_list'
_item.mandatory_code yes
_item_type.code 'float'
loop_
_item_examples.case
;
600.1283731
;
stop_
save_
save__RDC_list.Bond_length_usage_flag
_item_description.description
;
A flag indicating whether unique residue bond length values were used in
calculating the RDC constraints.
;
_item.name '_RDC_list.Bond_length_usage_flag'
_item.category_id 'RDC_list'
_item.mandatory_code no
_item_type.code 'yes_no'
loop_
_item_examples.case
;
yes
;
stop_
save_
save__RDC_list.Dipolar_constraint_calib_method
_item_description.description
;
Method used to calibrate the values for the residual dipolar coupling constraints.
;
_item.name '_RDC_list.Dipolar_constraint_calib_method'
_item.category_id 'RDC_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__RDC_list.Mol_align_tensor_axial_sym_mol
_item_description.description
;
The residual dipolar coupling provides geometric information relative to
a common alignment frame. The value for the item Mol_align_tensor_axial_sym_mol
is the axial symmetric component of the alignment tensor (1/3(Azz-(Axx+Ayy)/2).
;
_item.name '_RDC_list.Mol_align_tensor_axial_sym_mol'
_item.category_id 'RDC_list'
_item.mandatory_code no
_item_type.code 'float'
save_
save__RDC_list.Mol_align_tensor_rhombic_mol
_item_description.description
;
The residual dipolar coupling provides geometric information relative to
a common alignment frame. The value for the item Mol_align_tensor_rhombic_mol
is the rhombic component of the alignment tensor (1/3(Axx-Ayy)).
;
_item.name '_RDC_list.Mol_align_tensor_rhombic_mol'
_item.category_id 'RDC_list'
_item.mandatory_code no
_item_type.code 'float'
save_
save__RDC_list.General_order_param_int_motions
_item_description.description
;
The residual dipolar coupling provides geometric information relative to
a common alignment frame. The value for the item General_order_param_int_motions
is S, the local order parameter for internal motions.
;
_item.name '_RDC_list.General_order_param_int_motions'
_item.category_id 'RDC_list'
_item.mandatory_code no
_item_type.code 'float'
save_
save__RDC_list.Assumed_H_N_bond_length
_item_description.description
;
Length assumed for the H-N bond length.
;
_item.name '_RDC_list.Assumed_H_N_bond_length'
_item.category_id 'RDC_list'
_item.mandatory_code no
_item_type.code 'float'
save_
save__RDC_list.Assumed_H_C_bond_length
_item_description.description
;
Length assumed for the H-C bond length.
;
_item.name '_RDC_list.Assumed_H_C_bond_length'
_item.category_id 'RDC_list'
_item.mandatory_code no
_item_type.code 'float'
save_
save__RDC_list.Assumed_C_N_bond_length
_item_description.description
;
Length assumed for the C-N bond length.
;
_item.name '_RDC_list.Assumed_C_N_bond_length'
_item.category_id 'RDC_list'
_item.mandatory_code no
_item_type.code 'float'
save_
save__RDC_list.Details
_item_description.description
;
Additional information regarding the RDC data set can be entered in this field.
;
_item.name '_RDC_list.Details'
_item.category_id 'RDC_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save__RDC_list.Text_data_format
_item_description.description
;
The data format used to represent the residual dipolar coupling data as
ASCII text in the text block that is the value to the '_RDC_list.Text_data' tag.
;
_item.name '_RDC_list.Text_data_format'
_item.category_id 'RDC_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__RDC_list.Text_data
_item_description.description
;
A set of RDC data formatted as ASCII text.
;
_item.name '_RDC_list.Text_data'
_item.category_id 'RDC_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save_RDC_experiment
_category.description
;
Items in the RDC_experiment category provide pointers to the NMR experiments and samples used to collect the data for a set of reported residual dipolar coupling values.
;
_category.id 'RDC_experiment'
loop_
_category_key.name
'_RDC_experiment.Experiment_ID'
'_RDC_experiment.Entry_ID'
'_RDC_experiment.RDC_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'RDCs'
stop_
save_
save__RDC_experiment.Experiment_ID
_item_description.description
;
Pointer to '_Experiment.ID'
;
_item.name '_RDC_experiment.Experiment_ID'
_item.category_id 'RDC_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__RDC_experiment.Experiment_name
_item_description.description
;
Pointer to a saveframe of the category 'NMR_spectrometer_expt'
;
_item.name '_RDC_experiment.Experiment_name'
_item.category_id 'RDC_experiment'
_item.mandatory_code no
_item_type.code 'line'
save_
save__RDC_experiment.Sample_ID
_item_description.description
;
Pointer to '_Sample.ID'
;
_item.name '_RDC_experiment.Sample_ID'
_item.category_id 'RDC_experiment'
_item.mandatory_code no
_item_type.code 'int'
save_
save__RDC_experiment.Sample_label
_item_description.description
;
Pointer to a saveframe of the category 'sample'
;
_item.name '_RDC_experiment.Sample_label'
_item.category_id 'RDC_experiment'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__RDC_experiment.Sample_state
_item_description.description
;
Physical state of the sample either anisotropic or isotropic.
;
_item.name '_RDC_experiment.Sample_state'
_item.category_id 'RDC_experiment'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
isotropic ?
anisotropic ?
solid ?
stop_
save_
save__RDC_experiment.Sf_ID
_item_description.description
;
Pointer to '_RDC_list.Sf_ID'
;
_item.name '_RDC_experiment.Sf_ID'
_item.category_id 'RDC_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__RDC_experiment.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_RDC_experiment.Entry_ID'
_item.category_id 'RDC_experiment'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__RDC_experiment.RDC_list_ID
_item_description.description
;
Pointer to '_RDC_list.ID'
;
_item.name '_RDC_experiment.RDC_list_ID'
_item.category_id 'RDC_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_RDC_software
_category.description
;
Items in the RDC_software category provide pointers to the software category and methods category where descriptions of software applications and methods can be found.
;
_category.id 'RDC_software'
loop_
_category_key.name
'_RDC_software.Software_ID'
'_RDC_software.Entry_ID'
'_RDC_software.RDC_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'RDCs'
stop_
save_
save__RDC_software.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_RDC_software.Software_ID'
_item.category_id 'RDC_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__RDC_software.Software_label
_item_description.description
;
Pointer to a saveframe of the category 'software'
;
_item.name '_RDC_software.Software_label'
_item.category_id 'RDC_software'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__RDC_software.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_RDC_software.Method_ID'
_item.category_id 'RDC_software'
_item.mandatory_code no
_item_type.code 'int'
save_
save__RDC_software.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_RDC_software.Method_label'
_item.category_id 'RDC_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__RDC_software.Sf_ID
_item_description.description
;
Pointer to '_RDC_list.Sf_ID'
;
_item.name '_RDC_software.Sf_ID'
_item.category_id 'RDC_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__RDC_software.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_RDC_software.Entry_ID'
_item.category_id 'RDC_software'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__RDC_software.RDC_list_ID
_item_description.description
;
Pointer to '_RDC_list.ID'
;
_item.name '_RDC_software.RDC_list_ID'
_item.category_id 'RDC_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_RDC
_category.description
;
Items in the RDC category describe the residual dipolar coupling values assigned to specific atoms in a molecular assembly.
;
_category.id 'RDC'
loop_
_category_key.name
'_RDC.ID'
'_RDC.Entry_ID'
'_RDC.RDC_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'RDCs'
stop_
save_
save__RDC.ID
_item_description.description
;
Unique identifier for the observed residual dipolar coupling.
;
_item.name '_RDC.ID'
_item.category_id 'RDC'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__RDC.RDC_code
_item_description.description
;
A community standard code used to describe the type of observed residual
dipolar coupling.
;
_item.name '_RDC.RDC_code'
_item.category_id 'RDC'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__RDC.Assembly_atom_ID_1
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_RDC.Assembly_atom_ID_1'
_item.category_id 'RDC'
_item.mandatory_code no
_item_type.code 'int'
save_
save__RDC.Entity_assembly_ID_1
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_RDC.Entity_assembly_ID_1'
_item.category_id 'RDC'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__RDC.Entity_ID_1
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_RDC.Entity_ID_1'
_item.category_id 'RDC'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__RDC.Comp_index_ID_1
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_RDC.Comp_index_ID_1'
_item.category_id 'RDC'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__RDC.Seq_ID_1
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_RDC.Seq_ID_1'
_item.category_id 'RDC'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__RDC.Comp_ID_1
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_RDC.Comp_ID_1'
_item.category_id 'RDC'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__RDC.Atom_ID_1
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_RDC.Atom_ID_1'
_item.category_id 'RDC'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__RDC.Atom_type_1
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_RDC.Atom_type_1'
_item.category_id 'RDC'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__RDC.Atom_isotope_number_1
_item_description.description
;
The mass number for the chemical element defined by the tag '_Atom_type'
or any of its related tags.
;
_item.name '_RDC.Atom_isotope_number_1'
_item.category_id 'RDC'
_item.mandatory_code no
_item_type.code 'int'
save_
save__RDC.Ambiguity_code_1
_item_description.description
;
A code indicating ambiguity that may exist in the assignment of the atom
to the residual dipolar coupling constant.
;
_item.name '_RDC.Ambiguity_code_1'
_item.category_id 'RDC'
_item.mandatory_code no
_item_type.code 'code'
save_
save__RDC.Assembly_atom_ID_2
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_RDC.Assembly_atom_ID_2'
_item.category_id 'RDC'
_item.mandatory_code no
_item_type.code 'int'
save_
save__RDC.Entity_assembly_ID_2
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_RDC.Entity_assembly_ID_2'
_item.category_id 'RDC'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__RDC.Entity_ID_2
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_RDC.Entity_ID_2'
_item.category_id 'RDC'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__RDC.Comp_index_ID_2
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_RDC.Comp_index_ID_2'
_item.category_id 'RDC'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__RDC.Seq_ID_2
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_RDC.Seq_ID_2'
_item.category_id 'RDC'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__RDC.Comp_ID_2
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_RDC.Comp_ID_2'
_item.category_id 'RDC'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__RDC.Atom_ID_2
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_RDC.Atom_ID_2'
_item.category_id 'RDC'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__RDC.Atom_type_2
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_RDC.Atom_type_2'
_item.category_id 'RDC'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__RDC.Atom_isotope_number_2
_item_description.description
;
The mass number for the chemical element defined by the tag '_Atom_type'
or any of its related tags.
;
_item.name '_RDC.Atom_isotope_number_2'
_item.category_id 'RDC'
_item.mandatory_code no
_item_type.code 'int'
save_
save__RDC.Ambiguity_code_2
_item_description.description
;
A code indicating ambiguity that may exist in the assignment of the atom
to the residual dipolar coupling constant.
;
_item.name '_RDC.Ambiguity_code_2'
_item.category_id 'RDC'
_item.mandatory_code no
_item_type.code 'code'
save_
save__RDC.Val
_item_description.description
;
A residual dipolar coupling value.
;
_item.name '_RDC.Val'
_item.category_id 'RDC'
_item.mandatory_code no
_item_type.code 'float'
save_
save__RDC.Val_min
_item_description.description
;
For a residual dipolar coupling that cannot be assigned a specific value,
the minimum estimated value.
;
_item.name '_RDC.Val_min'
_item.category_id 'RDC'
_item.mandatory_code no
_item_type.code 'float'
save_
save__RDC.Val_max
_item_description.description
;
For a residual dipolar coupling that cannot be assigned a specific value,
the maximum estimated value.
;
_item.name '_RDC.Val_max'
_item.category_id 'RDC'
_item.mandatory_code no
_item_type.code 'float'
save_
save__RDC.Val_err
_item_description.description
;
The estimated or measured error in the residual dipolar coupling value.
;
_item.name '_RDC.Val_err'
_item.category_id 'RDC'
_item.mandatory_code no
_item_type.code 'float'
save_
save__RDC.Val_bond_length
_item_description.description
;
Bond length value used in calculating the RDC constraint value.
;
_item.name '_RDC.Val_bond_length'
_item.category_id 'RDC'
_item.mandatory_code no
_item_type.code 'float'
save_
save__RDC.Resonance_ID_1
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_RDC.Resonance_ID_1'
_item.category_id 'RDC'
_item.mandatory_code no
_item_type.code 'int'
save_
save__RDC.Resonance_ID_2
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_RDC.Resonance_ID_2'
_item.category_id 'RDC'
_item.mandatory_code no
_item_type.code 'int'
save_
save__RDC.Auth_entity_assembly_ID_1
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_RDC.Auth_entity_assembly_ID_1'
_item.category_id 'RDC'
_item.mandatory_code no
_item_type.code 'code'
save_
save__RDC.Auth_seq_ID_1
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_RDC.Auth_seq_ID_1'
_item.category_id 'RDC'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__RDC.Auth_comp_ID_1
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_RDC.Auth_comp_ID_1'
_item.category_id 'RDC'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__RDC.Auth_atom_ID_1
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_RDC.Auth_atom_ID_1'
_item.category_id 'RDC'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__RDC.Auth_entity_assembly_ID_2
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_RDC.Auth_entity_assembly_ID_2'
_item.category_id 'RDC'
_item.mandatory_code no
_item_type.code 'code'
save_
save__RDC.Auth_seq_ID_2
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_RDC.Auth_seq_ID_2'
_item.category_id 'RDC'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__RDC.Auth_comp_ID_2
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_RDC.Auth_comp_ID_2'
_item.category_id 'RDC'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__RDC.Auth_atom_ID_2
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_RDC.Auth_atom_ID_2'
_item.category_id 'RDC'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__RDC.Sf_ID
_item_description.description
;
Pointer to '_RDC_list.Sf_ID'
;
_item.name '_RDC.Sf_ID'
_item.category_id 'RDC'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__RDC.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_RDC.Entry_ID'
_item.category_id 'RDC'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__RDC.RDC_list_ID
_item_description.description
;
Pointer to '_RDC_list.ID'
;
_item.name '_RDC.RDC_list_ID'
_item.category_id 'RDC'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Dipolar_coupling_list
_category.description
;
Items in the dipolar_coupling_list category provide information about a list of reported dipolar coupling values.
;
_category.id 'Dipolar_coupling_list'
loop_
_category_key.name
'_Dipolar_coupling_list.Entry_ID'
'_Dipolar_coupling_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'dipolar_couplings'
stop_
save_
save__Dipolar_coupling_list.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_Dipolar_coupling_list.Sf_category'
_item.category_id 'Dipolar_coupling_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Dipolar_coupling_list.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_Dipolar_coupling_list.Sf_framecode'
_item.category_id 'Dipolar_coupling_list'
_item.mandatory_code yes
_item_type.code 'framecode'
_item_default.value 'dipolar_coupling_list_1'
save_
save__Dipolar_coupling_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Dipolar_coupling_list.Entry_ID'
_item.category_id 'Dipolar_coupling_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Dipolar_coupling_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Dipolar_coupling_list.Sf_ID' 'Dipolar_coupling_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Dipolar_coupling_list.ID
_item_description.description
;
Unique identifier for the list of observed residual dipolar couplings.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Dipolar_coupling_list.ID' 'Dipolar_coupling_list' yes
'_Dipolar_coupling_experiment.Dipolar_coupling_list_ID' 'Dipolar_coupling_experiment' yes
'_Dipolar_coupling_software.Dipolar_coupling_list_ID' 'Dipolar_coupling_software' yes
'_Dipolar_coupling.Dipolar_coupling_list_ID' 'Dipolar_coupling' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Dipolar_coupling_experiment.Dipolar_coupling_list_ID' '_Dipolar_coupling_list.ID'
'_Dipolar_coupling_software.Dipolar_coupling_list_ID' '_Dipolar_coupling_list.ID'
'_Dipolar_coupling.Dipolar_coupling_list_ID' '_Dipolar_coupling_list.ID'
stop_
_item_type.code 'int'
save_
save__Dipolar_coupling_list.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Dipolar_coupling_list.Name'
_item.category_id 'Dipolar_coupling_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Dipolar_coupling_list.Data_file_name
_item_description.description
;
The name of the file submitted with this depostion that contains the quantitative
data for this saveframe.
;
_item.name '_Dipolar_coupling_list.Data_file_name'
_item.category_id 'Dipolar_coupling_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Dipolar_coupling_list.Sample_condition_list_ID
_item_description.description
;
Pointer to '_Sample_condition_list.ID'
;
_item.name '_Dipolar_coupling_list.Sample_condition_list_ID'
_item.category_id 'Dipolar_coupling_list'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Dipolar_coupling_list.Sample_condition_list_label
_item_description.description
;
The label for the set of experimental sample conditions used to collect
the data for determination of the residual dipolar coupling values.
;
_item.name '_Dipolar_coupling_list.Sample_condition_list_label'
_item.category_id 'Dipolar_coupling_list'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Dipolar_coupling_list.Spectrometer_frequency_1H
_item_description.description
;
The operating proton frequency in MHz of the NMR spectrometer used to collect
the data.
;
_item.name '_Dipolar_coupling_list.Spectrometer_frequency_1H'
_item.category_id 'Dipolar_coupling_list'
_item.mandatory_code yes
_item_type.code 'float'
loop_
_item_examples.case
;
600.1283731
;
stop_
save_
save__Dipolar_coupling_list.Scaling_factor
_item_description.description
;
Scaling factor used in deriving the dipolar coupling values.
;
_item.name '_Dipolar_coupling_list.Scaling_factor'
_item.category_id 'Dipolar_coupling_list'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Dipolar_coupling_list.Fitting_procedure
_item_description.description
;
Procedure used to fit the data in deriving the dipolar coupling values.
;
_item.name '_Dipolar_coupling_list.Fitting_procedure'
_item.category_id 'Dipolar_coupling_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Dipolar_coupling_list.Details
_item_description.description
;
Additional information regarding the Dipolar coupling data set can be entered
in this field.
;
_item.name '_Dipolar_coupling_list.Details'
_item.category_id 'Dipolar_coupling_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Dipolar_coupling_list.Text_data_format
_item_description.description
;
The data format used to represent the dipolar coupling data as ASCII text
in the text block that is the value to the '_Dipolar_coupling.Text_data' tag.
;
_item.name '_Dipolar_coupling_list.Text_data_format'
_item.category_id 'Dipolar_coupling_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Dipolar_coupling_list.Text_data
_item_description.description
;
A set of dipolar coupling data formatted as ASCII text.
;
_item.name '_Dipolar_coupling_list.Text_data'
_item.category_id 'Dipolar_coupling_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save_Dipolar_coupling_experiment
_category.description
;
Items in the dipolar_coupling_experiment category provide pointers to the NMR experiments and samples used to collect the data for a set of reported dipolar coupling values.
;
_category.id 'Dipolar_coupling_experiment'
loop_
_category_key.name
'_Dipolar_coupling_experiment.Experiment_ID'
'_Dipolar_coupling_experiment.Entry_ID'
'_Dipolar_coupling_experiment.Dipolar_coupling_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'dipolar_couplings'
stop_
save_
save__Dipolar_coupling_experiment.Experiment_ID
_item_description.description
;
Pointer to '_Experiment.ID'
;
_item.name '_Dipolar_coupling_experiment.Experiment_ID'
_item.category_id 'Dipolar_coupling_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Dipolar_coupling_experiment.Experiment_name
_item_description.description
;
Pointer to a saveframe of the category 'NMR_spectrometer_expt'
;
_item.name '_Dipolar_coupling_experiment.Experiment_name'
_item.category_id 'Dipolar_coupling_experiment'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Dipolar_coupling_experiment.Sample_ID
_item_description.description
;
Pointer to '_Sample.ID'
;
_item.name '_Dipolar_coupling_experiment.Sample_ID'
_item.category_id 'Dipolar_coupling_experiment'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Dipolar_coupling_experiment.Sample_label
_item_description.description
;
Pointer to a saveframe of the category 'sample'
;
_item.name '_Dipolar_coupling_experiment.Sample_label'
_item.category_id 'Dipolar_coupling_experiment'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Dipolar_coupling_experiment.Sample_state
_item_description.description
;
Physical state of the sample either anisotropic or isotropic.
;
_item.name '_Dipolar_coupling_experiment.Sample_state'
_item.category_id 'Dipolar_coupling_experiment'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
isotropic ?
anisotropic ?
solid ?
stop_
save_
save__Dipolar_coupling_experiment.Sf_ID
_item_description.description
;
Pointer to '_Dipolar_coupling_list.Sf_ID'
;
_item.name '_Dipolar_coupling_experiment.Sf_ID'
_item.category_id 'Dipolar_coupling_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Dipolar_coupling_experiment.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Dipolar_coupling_experiment.Entry_ID'
_item.category_id 'Dipolar_coupling_experiment'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Dipolar_coupling_experiment.Dipolar_coupling_list_ID
_item_description.description
;
Pointer to '_Dipolar_coupling_list.ID'
;
_item.name '_Dipolar_coupling_experiment.Dipolar_coupling_list_ID'
_item.category_id 'Dipolar_coupling_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Dipolar_coupling_software
_category.description
;
Items in the dipolar_coupling_software category provide pointers to the software category and methods category where descriptions of software applications and methods can be found.
;
_category.id 'Dipolar_coupling_software'
loop_
_category_key.name
'_Dipolar_coupling_software.Software_ID'
'_Dipolar_coupling_software.Entry_ID'
'_Dipolar_coupling_software.Dipolar_coupling_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'dipolar_couplings'
stop_
save_
save__Dipolar_coupling_software.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_Dipolar_coupling_software.Software_ID'
_item.category_id 'Dipolar_coupling_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Dipolar_coupling_software.Software_label
_item_description.description
;
Pointer to a saveframe of the category 'software'
;
_item.name '_Dipolar_coupling_software.Software_label'
_item.category_id 'Dipolar_coupling_software'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Dipolar_coupling_software.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_Dipolar_coupling_software.Method_ID'
_item.category_id 'Dipolar_coupling_software'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Dipolar_coupling_software.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_Dipolar_coupling_software.Method_label'
_item.category_id 'Dipolar_coupling_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Dipolar_coupling_software.Sf_ID
_item_description.description
;
Pointer to '_Dipolar_coupling_list.Sf_ID'
;
_item.name '_Dipolar_coupling_software.Sf_ID'
_item.category_id 'Dipolar_coupling_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Dipolar_coupling_software.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Dipolar_coupling_software.Entry_ID'
_item.category_id 'Dipolar_coupling_software'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Dipolar_coupling_software.Dipolar_coupling_list_ID
_item_description.description
;
Pointer to '_Dipolar_coupling_list.ID'
;
_item.name '_Dipolar_coupling_software.Dipolar_coupling_list_ID'
_item.category_id 'Dipolar_coupling_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Dipolar_coupling
_category.description
;
Items in the dipolar_coupling category describe the dipolar coupling values assigned to specific atoms in a molecular assembly.
;
_category.id 'Dipolar_coupling'
loop_
_category_key.name
'_Dipolar_coupling.ID'
'_Dipolar_coupling.Entry_ID'
'_Dipolar_coupling.Dipolar_coupling_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'dipolar_couplings'
stop_
save_
save__Dipolar_coupling.ID
_item_description.description
;
Unique identifier for the observed residual dipolar coupling.
;
_item.name '_Dipolar_coupling.ID'
_item.category_id 'Dipolar_coupling'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Dipolar_coupling.Dipolar_coupling_code
_item_description.description
;
A community standard code used to describe the type of observed residual
dipolar coupling.
;
_item.name '_Dipolar_coupling.Dipolar_coupling_code'
_item.category_id 'Dipolar_coupling'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Dipolar_coupling.Assembly_atom_ID_1
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Dipolar_coupling.Assembly_atom_ID_1'
_item.category_id 'Dipolar_coupling'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Dipolar_coupling.Entity_assembly_ID_1
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Dipolar_coupling.Entity_assembly_ID_1'
_item.category_id 'Dipolar_coupling'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Dipolar_coupling.Entity_ID_1
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Dipolar_coupling.Entity_ID_1'
_item.category_id 'Dipolar_coupling'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Dipolar_coupling.Comp_index_ID_1
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Dipolar_coupling.Comp_index_ID_1'
_item.category_id 'Dipolar_coupling'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Dipolar_coupling.Seq_ID_1
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Dipolar_coupling.Seq_ID_1'
_item.category_id 'Dipolar_coupling'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Dipolar_coupling.Comp_ID_1
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Dipolar_coupling.Comp_ID_1'
_item.category_id 'Dipolar_coupling'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Dipolar_coupling.Atom_ID_1
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Dipolar_coupling.Atom_ID_1'
_item.category_id 'Dipolar_coupling'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Dipolar_coupling.Atom_type_1
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_Dipolar_coupling.Atom_type_1'
_item.category_id 'Dipolar_coupling'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Dipolar_coupling.Atom_isotope_number_1
_item_description.description
;
The mass number for the chemical element defined by the tag '_Atom_type'
or any of its related tags.
;
_item.name '_Dipolar_coupling.Atom_isotope_number_1'
_item.category_id 'Dipolar_coupling'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Dipolar_coupling.Ambiguity_code_1
_item_description.description
;
A code indicating ambiguity that may exist in the assignment of the atom
to the dipolar coupling constant.
;
_item.name '_Dipolar_coupling.Ambiguity_code_1'
_item.category_id 'Dipolar_coupling'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Dipolar_coupling.Assembly_atom_ID_2
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Dipolar_coupling.Assembly_atom_ID_2'
_item.category_id 'Dipolar_coupling'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Dipolar_coupling.Entity_assembly_ID_2
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Dipolar_coupling.Entity_assembly_ID_2'
_item.category_id 'Dipolar_coupling'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Dipolar_coupling.Entity_ID_2
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Dipolar_coupling.Entity_ID_2'
_item.category_id 'Dipolar_coupling'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Dipolar_coupling.Comp_index_ID_2
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Dipolar_coupling.Comp_index_ID_2'
_item.category_id 'Dipolar_coupling'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Dipolar_coupling.Seq_ID_2
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Dipolar_coupling.Seq_ID_2'
_item.category_id 'Dipolar_coupling'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Dipolar_coupling.Comp_ID_2
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Dipolar_coupling.Comp_ID_2'
_item.category_id 'Dipolar_coupling'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Dipolar_coupling.Atom_ID_2
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Dipolar_coupling.Atom_ID_2'
_item.category_id 'Dipolar_coupling'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Dipolar_coupling.Atom_type_2
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_Dipolar_coupling.Atom_type_2'
_item.category_id 'Dipolar_coupling'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Dipolar_coupling.Atom_isotope_number_2
_item_description.description
;
The mass number for the chemical element defined by the tag '_Atom_type'
or any of its related tags.
;
_item.name '_Dipolar_coupling.Atom_isotope_number_2'
_item.category_id 'Dipolar_coupling'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Dipolar_coupling.Ambiguity_code_2
_item_description.description
;
A code indicating ambiguity that may exist in the assignment of the atom
to the dipolar coupling constant.
;
_item.name '_Dipolar_coupling.Ambiguity_code_2'
_item.category_id 'Dipolar_coupling'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Dipolar_coupling.Val
_item_description.description
;
Dipolar coupling value
;
_item.name '_Dipolar_coupling.Val'
_item.category_id 'Dipolar_coupling'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Dipolar_coupling.Val_min
_item_description.description
;
Estimated minimum value for the dipolar coupling when a specific value
cannot be obtained.
;
_item.name '_Dipolar_coupling.Val_min'
_item.category_id 'Dipolar_coupling'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Dipolar_coupling.Val_max
_item_description.description
;
Estimated maximum value for the dipolar coupling constant when a specific
value cannot be obtained.
;
_item.name '_Dipolar_coupling.Val_max'
_item.category_id 'Dipolar_coupling'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Dipolar_coupling.Val_err
_item_description.description
;
Estimated error in the dipolar coupling value
;
_item.name '_Dipolar_coupling.Val_err'
_item.category_id 'Dipolar_coupling'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Dipolar_coupling.Principal_Euler_angle_alpha_val
_item_description.description
;
Value for the principal Euler angle alpha.
;
_item.name '_Dipolar_coupling.Principal_Euler_angle_alpha_val'
_item.category_id 'Dipolar_coupling'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Dipolar_coupling.Principal_Euler_angle_beta_val
_item_description.description
;
Value for the principal Euler angle beta.
;
_item.name '_Dipolar_coupling.Principal_Euler_angle_beta_val'
_item.category_id 'Dipolar_coupling'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Dipolar_coupling.Principal_Euler_angle_gamma_val
_item_description.description
;
Value for the principal Euler angle gamma.
;
_item.name '_Dipolar_coupling.Principal_Euler_angle_gamma_val'
_item.category_id 'Dipolar_coupling'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Dipolar_coupling.Resonance_ID_1
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_Dipolar_coupling.Resonance_ID_1'
_item.category_id 'Dipolar_coupling'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Dipolar_coupling.Resonance_ID_2
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_Dipolar_coupling.Resonance_ID_2'
_item.category_id 'Dipolar_coupling'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Dipolar_coupling.Auth_entity_assembly_ID_1
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_Dipolar_coupling.Auth_entity_assembly_ID_1'
_item.category_id 'Dipolar_coupling'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Dipolar_coupling.Auth_seq_ID_1
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Dipolar_coupling.Auth_seq_ID_1'
_item.category_id 'Dipolar_coupling'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__Dipolar_coupling.Auth_comp_ID_1
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Dipolar_coupling.Auth_comp_ID_1'
_item.category_id 'Dipolar_coupling'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__Dipolar_coupling.Auth_atom_ID_1
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Dipolar_coupling.Auth_atom_ID_1'
_item.category_id 'Dipolar_coupling'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__Dipolar_coupling.Auth_entity_assembly_ID_2
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_Dipolar_coupling.Auth_entity_assembly_ID_2'
_item.category_id 'Dipolar_coupling'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Dipolar_coupling.Auth_seq_ID_2
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Dipolar_coupling.Auth_seq_ID_2'
_item.category_id 'Dipolar_coupling'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__Dipolar_coupling.Auth_comp_ID_2
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Dipolar_coupling.Auth_comp_ID_2'
_item.category_id 'Dipolar_coupling'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__Dipolar_coupling.Auth_atom_ID_2
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Dipolar_coupling.Auth_atom_ID_2'
_item.category_id 'Dipolar_coupling'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__Dipolar_coupling.Sf_ID
_item_description.description
;
Pointer to '_Dipolar_coupling_list.Sf_ID'
;
_item.name '_Dipolar_coupling.Sf_ID'
_item.category_id 'Dipolar_coupling'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Dipolar_coupling.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Dipolar_coupling.Entry_ID'
_item.category_id 'Dipolar_coupling'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Dipolar_coupling.Dipolar_coupling_list_ID
_item_description.description
;
Pointer to '_Dipolar_coupling_list.ID'
;
_item.name '_Dipolar_coupling.Dipolar_coupling_list_ID'
_item.category_id 'Dipolar_coupling'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Spectral_density_list
_category.description
;
Items in the spectral_density_list category provide information about a list of reported spectral density values.
;
_category.id 'Spectral_density_list'
loop_
_category_key.name
'_Spectral_density_list.Entry_ID'
'_Spectral_density_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'spectral_density_values'
stop_
save_
save__Spectral_density_list.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_Spectral_density_list.Sf_category'
_item.category_id 'Spectral_density_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Spectral_density_list.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_Spectral_density_list.Sf_framecode'
_item.category_id 'Spectral_density_list'
_item.mandatory_code yes
_item_type.code 'framecode'
_item_default.value 'spectral_density_list_1'
save_
save__Spectral_density_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Spectral_density_list.Entry_ID'
_item.category_id 'Spectral_density_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Spectral_density_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Spectral_density_list.Sf_ID' 'Spectral_density_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Spectral_density_list.ID
_item_description.description
;
An integer value that uniquely identifies this saveframe of spectral density
data from other saveframes of this category in an entry.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Spectral_density_list.ID' 'Spectral_density_list' yes
'_Spectral_density_experiment.Spectral_density_list_ID' 'Spectral_density_experiment' yes
'_Spectral_density_software.Spectral_density_list_ID' 'Spectral_density_software' yes
'_Spectral_density.Spectral_density_list_ID' 'Spectral_density' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Spectral_density_experiment.Spectral_density_list_ID' '_Spectral_density_list.ID'
'_Spectral_density_software.Spectral_density_list_ID' '_Spectral_density_list.ID'
'_Spectral_density.Spectral_density_list_ID' '_Spectral_density_list.ID'
stop_
_item_type.code 'int'
save_
save__Spectral_density_list.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Spectral_density_list.Name'
_item.category_id 'Spectral_density_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Spectral_density_list.Data_file_name
_item_description.description
;
The name of the file submitted with this depostion that contains the quantitative
data for this saveframe.
;
_item.name '_Spectral_density_list.Data_file_name'
_item.category_id 'Spectral_density_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Spectral_density_list.Sample_condition_list_ID
_item_description.description
;
Pointer to '_Sample_condition_list.ID'
;
_item.name '_Spectral_density_list.Sample_condition_list_ID'
_item.category_id 'Spectral_density_list'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Spectral_density_list.Sample_condition_list_label
_item_description.description
;
The label for the set of experimental sample conditions used to collect
the data for determination of the spectral density values.
;
_item.name '_Spectral_density_list.Sample_condition_list_label'
_item.category_id 'Spectral_density_list'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Spectral_density_list.Details
_item_description.description
;
Text describing the reported spectral density values.
;
_item.name '_Spectral_density_list.Details'
_item.category_id 'Spectral_density_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Spectral_density_list.Text_data_format
_item_description.description
;
The data format used to represent the spectral density data as ASCII text
in the text block that is the value to the '_Spectral_density_list.Text_data' tag.
;
_item.name '_Spectral_density_list.Text_data_format'
_item.category_id 'Spectral_density_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Spectral_density_list.Text_data
_item_description.description
;
A set of spectral density data formatted as ASCII text.
;
_item.name '_Spectral_density_list.Text_data'
_item.category_id 'Spectral_density_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save_Spectral_density_experiment
_category.description
;
Items in the spectral_density_experiment category provide pointers to the NMR experiments and samples used to collect the data for a set of reported spectral density values.
;
_category.id 'Spectral_density_experiment'
loop_
_category_key.name
'_Spectral_density_experiment.Experiment_ID'
'_Spectral_density_experiment.Entry_ID'
'_Spectral_density_experiment.Spectral_density_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'spectral_density_values'
stop_
save_
save__Spectral_density_experiment.Experiment_ID
_item_description.description
;
Pointer to '_Experiment.ID'
;
_item.name '_Spectral_density_experiment.Experiment_ID'
_item.category_id 'Spectral_density_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Spectral_density_experiment.Experiment_name
_item_description.description
;
Pointer to a saveframe of the category 'NMR_spectrometer_expt'
;
_item.name '_Spectral_density_experiment.Experiment_name'
_item.category_id 'Spectral_density_experiment'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Spectral_density_experiment.Sample_ID
_item_description.description
;
Pointer to '_Sample.ID'
;
_item.name '_Spectral_density_experiment.Sample_ID'
_item.category_id 'Spectral_density_experiment'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Spectral_density_experiment.Sample_label
_item_description.description
;
Pointer to a saveframe of the category 'sample'
;
_item.name '_Spectral_density_experiment.Sample_label'
_item.category_id 'Spectral_density_experiment'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Spectral_density_experiment.Sample_state
_item_description.description
;
Physical state of the sample either anisotropic or isotropic.
;
_item.name '_Spectral_density_experiment.Sample_state'
_item.category_id 'Spectral_density_experiment'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
isotropic ?
anisotropic ?
solid ?
stop_
save_
save__Spectral_density_experiment.Sf_ID
_item_description.description
;
Pointer to '_Spectral_density_list.Sf_ID'
;
_item.name '_Spectral_density_experiment.Sf_ID'
_item.category_id 'Spectral_density_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Spectral_density_experiment.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Spectral_density_experiment.Entry_ID'
_item.category_id 'Spectral_density_experiment'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Spectral_density_experiment.Spectral_density_list_ID
_item_description.description
;
Pointer to '_Spectral_density_list.ID'
;
_item.name '_Spectral_density_experiment.Spectral_density_list_ID'
_item.category_id 'Spectral_density_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Spectral_density_software
_category.description
;
Items in the spectral_density_software category provide pointers to the software category and methods category where descriptions of software applications and methods can be found.
;
_category.id 'Spectral_density_software'
loop_
_category_key.name
'_Spectral_density_software.Software_ID'
'_Spectral_density_software.Entry_ID'
'_Spectral_density_software.Spectral_density_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'spectral_density_values'
stop_
save_
save__Spectral_density_software.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_Spectral_density_software.Software_ID'
_item.category_id 'Spectral_density_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Spectral_density_software.Software_label
_item_description.description
;
Pointer to a saveframe of the category 'software'
;
_item.name '_Spectral_density_software.Software_label'
_item.category_id 'Spectral_density_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Spectral_density_software.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_Spectral_density_software.Method_ID'
_item.category_id 'Spectral_density_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Spectral_density_software.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_Spectral_density_software.Method_label'
_item.category_id 'Spectral_density_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Spectral_density_software.Sf_ID
_item_description.description
;
Pointer to '_Spectral_density_list.Sf_ID'
;
_item.name '_Spectral_density_software.Sf_ID'
_item.category_id 'Spectral_density_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Spectral_density_software.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Spectral_density_software.Entry_ID'
_item.category_id 'Spectral_density_software'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Spectral_density_software.Spectral_density_list_ID
_item_description.description
;
Pointer to '_Spectral_density_list.ID'
;
_item.name '_Spectral_density_software.Spectral_density_list_ID'
_item.category_id 'Spectral_density_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Spectral_density
_category.description
;
Items in the spectral_density category describe the spectral density values assigned to a molecular assembly.
;
_category.id 'Spectral_density'
loop_
_category_key.name
'_Spectral_density.ID'
'_Spectral_density.Entry_ID'
'_Spectral_density.Spectral_density_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'spectral_density_values'
stop_
save_
save__Spectral_density.ID
_item_description.description
;
Spectral density ID
;
_item.name '_Spectral_density.ID'
_item.category_id 'Spectral_density'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Spectral_density.Assembly_atom_ID
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Spectral_density.Assembly_atom_ID'
_item.category_id 'Spectral_density'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Spectral_density.Entity_assembly_ID
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Spectral_density.Entity_assembly_ID'
_item.category_id 'Spectral_density'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Spectral_density.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Spectral_density.Entity_ID'
_item.category_id 'Spectral_density'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Spectral_density.Comp_index_ID
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Spectral_density.Comp_index_ID'
_item.category_id 'Spectral_density'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Spectral_density.Seq_ID
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Spectral_density.Seq_ID'
_item.category_id 'Spectral_density'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Spectral_density.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Spectral_density.Comp_ID'
_item.category_id 'Spectral_density'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Spectral_density.Atom_ID
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Spectral_density.Atom_ID'
_item.category_id 'Spectral_density'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Spectral_density.Atom_type
_item_description.description
;
The value for this tag is a standard IUPAC abbreviation for an element
(i.e., H, C, P, etc).
;
_item.name '_Spectral_density.Atom_type'
_item.category_id 'Spectral_density'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Spectral_density.Atom_isotope_number
_item_description.description
;
The mass number for the chemical element defined by the tag '_Atom_type'
or any of its related tags.
;
_item.name '_Spectral_density.Atom_isotope_number'
_item.category_id 'Spectral_density'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Spectral_density.W_zero_val
_item_description.description
;
W zero val
;
_item.name '_Spectral_density.W_zero_val'
_item.category_id 'Spectral_density'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Spectral_density.W_zero_val_err
_item_description.description
;
W zero val err
;
_item.name '_Spectral_density.W_zero_val_err'
_item.category_id 'Spectral_density'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Spectral_density.W_1H_val
_item_description.description
;
W 1H val
;
_item.name '_Spectral_density.W_1H_val'
_item.category_id 'Spectral_density'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Spectral_density.W_1H_val_err
_item_description.description
;
W 1H val err
;
_item.name '_Spectral_density.W_1H_val_err'
_item.category_id 'Spectral_density'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Spectral_density.W_13C_val
_item_description.description
;
W 13C val
;
_item.name '_Spectral_density.W_13C_val'
_item.category_id 'Spectral_density'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Spectral_density.W_13C_val_err
_item_description.description
;
W 13C val err
;
_item.name '_Spectral_density.W_13C_val_err'
_item.category_id 'Spectral_density'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Spectral_density.W_15N_val
_item_description.description
;
W 15N val
;
_item.name '_Spectral_density.W_15N_val'
_item.category_id 'Spectral_density'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Spectral_density.W_15N_val_err
_item_description.description
;
W 15N val err
;
_item.name '_Spectral_density.W_15N_val_err'
_item.category_id 'Spectral_density'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Spectral_density.Resonance_ID
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_Spectral_density.Resonance_ID'
_item.category_id 'Spectral_density'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Spectral_density.Auth_entity_assembly_ID
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_Spectral_density.Auth_entity_assembly_ID'
_item.category_id 'Spectral_density'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Spectral_density.Auth_seq_ID
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Spectral_density.Auth_seq_ID'
_item.category_id 'Spectral_density'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__Spectral_density.Auth_comp_ID
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Spectral_density.Auth_comp_ID'
_item.category_id 'Spectral_density'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__Spectral_density.Auth_atom_ID
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Spectral_density.Auth_atom_ID'
_item.category_id 'Spectral_density'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__Spectral_density.Sf_ID
_item_description.description
;
Pointer to '_Spectral_density_list.Sf_ID'
;
_item.name '_Spectral_density.Sf_ID'
_item.category_id 'Spectral_density'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Spectral_density.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Spectral_density.Entry_ID'
_item.category_id 'Spectral_density'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Spectral_density.Spectral_density_list_ID
_item_description.description
;
Pointer to '_Spectral_density_list.ID'
;
_item.name '_Spectral_density.Spectral_density_list_ID'
_item.category_id 'Spectral_density'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Other_data_type_list
_category.description
;
Items in the other_data_type_list category provide information about a list of reported data that do not fit in any of the data categories that are specifically defined in the dictionary.
;
_category.id 'Other_data_type_list'
loop_
_category_key.name
'_Other_data_type_list.Entry_ID'
'_Other_data_type_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'other_data_types'
stop_
save_
save__Other_data_type_list.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_Other_data_type_list.Sf_category'
_item.category_id 'Other_data_type_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Other_data_type_list.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_Other_data_type_list.Sf_framecode'
_item.category_id 'Other_data_type_list'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Other_data_type_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Other_data_type_list.Entry_ID'
_item.category_id 'Other_data_type_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Other_data_type_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Other_data_type_list.Sf_ID' 'Other_data_type_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Other_data_type_list.ID
_item_description.description
;
A unique identifier for the list on new data values.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Other_data_type_list.ID' 'Other_data_type_list' yes
'_Other_data_experiment.Other_data_type_list_ID' 'Other_data_experiment' yes
'_Other_data_software.Other_data_type_list_ID' 'Other_data_software' yes
'_Other_data.Other_data_type_list_ID' 'Other_data' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Other_data_experiment.Other_data_type_list_ID' '_Other_data_type_list.ID'
'_Other_data_software.Other_data_type_list_ID' '_Other_data_type_list.ID'
'_Other_data.Other_data_type_list_ID' '_Other_data_type_list.ID'
stop_
_item_type.code 'int'
save_
save__Other_data_type_list.Name
_item_description.description
;
Name for the kind of data values that are being reported.
;
_item.name '_Other_data_type_list.Name'
_item.category_id 'Other_data_type_list'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Other_data_type_list.Definition
_item_description.description
;
A definition for the new kind of data that are being reported.
;
_item.name '_Other_data_type_list.Definition'
_item.category_id 'Other_data_type_list'
_item.mandatory_code yes
_item_type.code 'text'
save_
save__Other_data_type_list.Data_file_name
_item_description.description
;
The name of the file submitted with this depostion that contains the quantitative
data for this saveframe.
;
_item.name '_Other_data_type_list.Data_file_name'
_item.category_id 'Other_data_type_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Other_data_type_list.Sample_condition_list_ID
_item_description.description
;
Pointer to '_Sample_condition_list.ID'
;
_item.name '_Other_data_type_list.Sample_condition_list_ID'
_item.category_id 'Other_data_type_list'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Other_data_type_list.Sample_condition_list_label
_item_description.description
;
Pointer to a saveframe of the category 'sample_conditions'
;
_item.name '_Other_data_type_list.Sample_condition_list_label'
_item.category_id 'Other_data_type_list'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Other_data_type_list.Details
_item_description.description
;
Provide a brief description of the kind of data that is being deposited.
;
_item.name '_Other_data_type_list.Details'
_item.category_id 'Other_data_type_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Other_data_type_list.Text_data_format
_item_description.description
;
The data format used to represent the data reported in this saveframe as
ASCII text in the text block that is the value to the '_Other_data_type.Text_data' tag.
;
_item.name '_Other_data_type_list.Text_data_format'
_item.category_id 'Other_data_type_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Other_data_type_list.Text_data
_item_description.description
;
A set of data formatted as ASCII text.
;
_item.name '_Other_data_type_list.Text_data'
_item.category_id 'Other_data_type_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save_Other_data_experiment
_category.description
;
Items in the other_data_experiment category provide pointers to the NMR experiments and samples used to collect the data.
;
_category.id 'Other_data_experiment'
loop_
_category_key.name
'_Other_data_experiment.Experiment_ID'
'_Other_data_experiment.Entry_ID'
'_Other_data_experiment.Other_data_type_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'other_data_types'
stop_
save_
save__Other_data_experiment.Experiment_ID
_item_description.description
;
Pointer to '_Experiment.ID'
;
_item.name '_Other_data_experiment.Experiment_ID'
_item.category_id 'Other_data_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Other_data_experiment.Experiment_name
_item_description.description
;
Pointer to a saveframe of the category 'NMR_spectrometer_expt'
;
_item.name '_Other_data_experiment.Experiment_name'
_item.category_id 'Other_data_experiment'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Other_data_experiment.Sample_ID
_item_description.description
;
Pointer to '_Sample.ID'
;
_item.name '_Other_data_experiment.Sample_ID'
_item.category_id 'Other_data_experiment'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Other_data_experiment.Sample_label
_item_description.description
;
Pointer to a saveframe of the category 'sample'
;
_item.name '_Other_data_experiment.Sample_label'
_item.category_id 'Other_data_experiment'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Other_data_experiment.Sample_state
_item_description.description
;
Physical state of the sample either anisotropic or isotropic.
;
_item.name '_Other_data_experiment.Sample_state'
_item.category_id 'Other_data_experiment'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
isotropic ?
anisotropic ?
solid ?
stop_
save_
save__Other_data_experiment.Sf_ID
_item_description.description
;
Pointer to '_Other_data_type_list.Sf_ID'
;
_item.name '_Other_data_experiment.Sf_ID'
_item.category_id 'Other_data_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Other_data_experiment.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Other_data_experiment.Entry_ID'
_item.category_id 'Other_data_experiment'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Other_data_experiment.Other_data_type_list_ID
_item_description.description
;
Pointer to '_Other_data_type_list.ID'
;
_item.name '_Other_data_experiment.Other_data_type_list_ID'
_item.category_id 'Other_data_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Other_data_software
_category.description
;
Items in the other_data_software category provide pointers to the software category and methods category where descriptions of software applications and methods can be found.
;
_category.id 'Other_data_software'
loop_
_category_key.name
'_Other_data_software.Software_ID'
'_Other_data_software.Entry_ID'
'_Other_data_software.Other_data_type_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'other_data_types'
stop_
save_
save__Other_data_software.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_Other_data_software.Software_ID'
_item.category_id 'Other_data_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Other_data_software.Software_label
_item_description.description
;
Pointer to a saveframe of the category 'software'
;
_item.name '_Other_data_software.Software_label'
_item.category_id 'Other_data_software'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Other_data_software.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_Other_data_software.Method_ID'
_item.category_id 'Other_data_software'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Other_data_software.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_Other_data_software.Method_label'
_item.category_id 'Other_data_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Other_data_software.Sf_ID
_item_description.description
;
Pointer to '_Other_data_type_list.Sf_ID'
;
_item.name '_Other_data_software.Sf_ID'
_item.category_id 'Other_data_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Other_data_software.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Other_data_software.Entry_ID'
_item.category_id 'Other_data_software'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Other_data_software.Other_data_type_list_ID
_item_description.description
;
Pointer to '_Other_data_type_list.ID'
;
_item.name '_Other_data_software.Other_data_type_list_ID'
_item.category_id 'Other_data_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Other_data
_category.description
;
Items in the other_data category describe the values for kinds of experimental data not described in other categories in the dictionary.
;
_category.id 'Other_data'
loop_
_category_key.name
'_Other_data.ID'
'_Other_data.Entry_ID'
'_Other_data.Other_data_type_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'other_data_types'
stop_
save_
save__Other_data.ID
_item_description.description
;
A unique identifier for a reported new data value.
;
_item.name '_Other_data.ID'
_item.category_id 'Other_data'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Other_data.Assembly_atom_ID
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Other_data.Assembly_atom_ID'
_item.category_id 'Other_data'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Other_data.Entity_assembly_ID
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Other_data.Entity_assembly_ID'
_item.category_id 'Other_data'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Other_data.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Other_data.Entity_ID'
_item.category_id 'Other_data'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Other_data.Comp_index_ID
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Other_data.Comp_index_ID'
_item.category_id 'Other_data'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Other_data.Seq_ID
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Other_data.Seq_ID'
_item.category_id 'Other_data'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Other_data.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Other_data.Comp_ID'
_item.category_id 'Other_data'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Other_data.Atom_ID
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Other_data.Atom_ID'
_item.category_id 'Other_data'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Other_data.Atom_type
_item_description.description
;
The value for this tag is a standard IUPAC abbreviation for an element
(i.e., H, C, P, etc).
;
_item.name '_Other_data.Atom_type'
_item.category_id 'Other_data'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Other_data.Atom_isotope_number
_item_description.description
;
The mass number for the chemical element defined by the tag '_Atom_type'
or any of its related tags.
;
_item.name '_Other_data.Atom_isotope_number'
_item.category_id 'Other_data'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Other_data.Val
_item_description.description
;
Value obtained for the kind of data observed.
;
_item.name '_Other_data.Val'
_item.category_id 'Other_data'
_item.mandatory_code yes
_item_type.code 'float'
save_
save__Other_data.Val_err
_item_description.description
;
Estimated error in the value obtained for the kind of data observed.
;
_item.name '_Other_data.Val_err'
_item.category_id 'Other_data'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Other_data.Resonance_ID
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_Other_data.Resonance_ID'
_item.category_id 'Other_data'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Other_data.Auth_entity_assembly_ID
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_Other_data.Auth_entity_assembly_ID'
_item.category_id 'Other_data'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Other_data.Auth_seq_ID
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Other_data.Auth_seq_ID'
_item.category_id 'Other_data'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__Other_data.Auth_comp_ID
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Other_data.Auth_comp_ID'
_item.category_id 'Other_data'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__Other_data.Auth_atom_ID
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Other_data.Auth_atom_ID'
_item.category_id 'Other_data'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__Other_data.Sf_ID
_item_description.description
;
Pointer to '_Other_data_type_list.Sf_ID'
;
_item.name '_Other_data.Sf_ID'
_item.category_id 'Other_data'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Other_data.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Other_data.Entry_ID'
_item.category_id 'Other_data'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Other_data.Other_data_type_list_ID
_item_description.description
;
Pointer to '_Other_data_type_list.ID'
;
_item.name '_Other_data.Other_data_type_list_ID'
_item.category_id 'Other_data'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Chemical_rate_list
_category.description
;
NOT AVAILABLE
;
_category.id 'Chemical_rate_list'
loop_
_category_key.name
'_Chemical_rate_list.Entry_ID'
'_Chemical_rate_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'chemical_rates'
stop_
save_
save__Chemical_rate_list.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_Chemical_rate_list.Sf_category'
_item.category_id 'Chemical_rate_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Chemical_rate_list.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_Chemical_rate_list.Sf_framecode'
_item.category_id 'Chemical_rate_list'
_item.mandatory_code yes
_item_type.code 'framecode'
_item_default.value 'kinetic_rates'
save_
save__Chemical_rate_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Chemical_rate_list.Entry_ID'
_item.category_id 'Chemical_rate_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Chemical_rate_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Chemical_rate_list.Sf_ID' 'Chemical_rate_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Chemical_rate_list.ID
_item_description.description
;
A unique identifier for the list of Kinetic rate data.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Chemical_rate_list.ID' 'Chemical_rate_list' yes
'_Chemical_rate_experiment.Chemical_rate_list_ID' 'Chemical_rate_experiment' yes
'_Chemical_rate_software.Chemical_rate_list_ID' 'Chemical_rate_software' yes
'_Chemical_rate.Chemical_rate_list_ID' 'Chemical_rate' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Chemical_rate_experiment.Chemical_rate_list_ID' '_Chemical_rate_list.ID'
'_Chemical_rate_software.Chemical_rate_list_ID' '_Chemical_rate_list.ID'
'_Chemical_rate.Chemical_rate_list_ID' '_Chemical_rate_list.ID'
stop_
_item_type.code 'int'
save_
save__Chemical_rate_list.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Chemical_rate_list.Name'
_item.category_id 'Chemical_rate_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Chemical_rate_list.Data_file_name
_item_description.description
;
The name of the file submitted with this depostion that contains the quantitative
data for this saveframe.
;
_item.name '_Chemical_rate_list.Data_file_name'
_item.category_id 'Chemical_rate_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Chemical_rate_list.Sample_condition_list_ID
_item_description.description
;
Pointer to '_Sample_condition_list.ID'
;
_item.name '_Chemical_rate_list.Sample_condition_list_ID'
_item.category_id 'Chemical_rate_list'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Chemical_rate_list.Sample_condition_list_label
_item_description.description
;
The label for the set of experimental sample conditions used to collect
the data for determination of the kinetic rates.
;
_item.name '_Chemical_rate_list.Sample_condition_list_label'
_item.category_id 'Chemical_rate_list'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Chemical_rate_list.Details
_item_description.description
;
Text describing the reported kinetic rates.
;
_item.name '_Chemical_rate_list.Details'
_item.category_id 'Chemical_rate_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Chemical_rate_list.Text_data_format
_item_description.description
;
The data format used to represent the kinetic data as ASCII text in the
text block that is the value to the '_Chemical_rate_list.Text_data' tag.
;
_item.name '_Chemical_rate_list.Text_data_format'
_item.category_id 'Chemical_rate_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Chemical_rate_list.Text_data
_item_description.description
;
A set of kinetic rate data formatted as ASCII text.
;
_item.name '_Chemical_rate_list.Text_data'
_item.category_id 'Chemical_rate_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save_Chemical_rate_experiment
_category.description
;
NOT AVAILABLE
;
_category.id 'Chemical_rate_experiment'
loop_
_category_key.name
'_Chemical_rate_experiment.Experiment_ID'
'_Chemical_rate_experiment.Entry_ID'
'_Chemical_rate_experiment.Chemical_rate_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'chemical_rates'
stop_
save_
save__Chemical_rate_experiment.Experiment_ID
_item_description.description
;
Pointer to '_Experiment.ID'
;
_item.name '_Chemical_rate_experiment.Experiment_ID'
_item.category_id 'Chemical_rate_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Chemical_rate_experiment.Experiment_name
_item_description.description
;
Pointer to a saveframe of the category 'NMR_spectrometer_expt'
;
_item.name '_Chemical_rate_experiment.Experiment_name'
_item.category_id 'Chemical_rate_experiment'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Chemical_rate_experiment.Sample_ID
_item_description.description
;
Pointer to '_Sample.ID'
;
_item.name '_Chemical_rate_experiment.Sample_ID'
_item.category_id 'Chemical_rate_experiment'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Chemical_rate_experiment.Sample_label
_item_description.description
;
Pointer to a saveframe of the category 'sample'
;
_item.name '_Chemical_rate_experiment.Sample_label'
_item.category_id 'Chemical_rate_experiment'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Chemical_rate_experiment.Sample_state
_item_description.description
;
Physical state of the sample either anisotropic or isotropic.
;
_item.name '_Chemical_rate_experiment.Sample_state'
_item.category_id 'Chemical_rate_experiment'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
anisotropic ?
isotropic ?
stop_
save_
save__Chemical_rate_experiment.Sf_ID
_item_description.description
;
Pointer to '_Chemical_rate_list.Sf_ID'
;
_item.name '_Chemical_rate_experiment.Sf_ID'
_item.category_id 'Chemical_rate_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Chemical_rate_experiment.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Chemical_rate_experiment.Entry_ID'
_item.category_id 'Chemical_rate_experiment'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Chemical_rate_experiment.Chemical_rate_list_ID
_item_description.description
;
Pointer to '_Chemical_rate_list.ID'
;
_item.name '_Chemical_rate_experiment.Chemical_rate_list_ID'
_item.category_id 'Chemical_rate_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Chemical_rate_software
_category.description
;
NOT AVAILABLE
;
_category.id 'Chemical_rate_software'
loop_
_category_key.name
'_Chemical_rate_software.Software_ID'
'_Chemical_rate_software.Entry_ID'
'_Chemical_rate_software.Chemical_rate_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'chemical_rates'
stop_
save_
save__Chemical_rate_software.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_Chemical_rate_software.Software_ID'
_item.category_id 'Chemical_rate_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Chemical_rate_software.Software_label
_item_description.description
;
Pointer to a saveframe of the category 'software'
;
_item.name '_Chemical_rate_software.Software_label'
_item.category_id 'Chemical_rate_software'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Chemical_rate_software.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_Chemical_rate_software.Method_ID'
_item.category_id 'Chemical_rate_software'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Chemical_rate_software.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_Chemical_rate_software.Method_label'
_item.category_id 'Chemical_rate_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Chemical_rate_software.Sf_ID
_item_description.description
;
Pointer to '_Chemical_rate_list.Sf_ID'
;
_item.name '_Chemical_rate_software.Sf_ID'
_item.category_id 'Chemical_rate_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Chemical_rate_software.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Chemical_rate_software.Entry_ID'
_item.category_id 'Chemical_rate_software'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Chemical_rate_software.Chemical_rate_list_ID
_item_description.description
;
Pointer to '_Chemical_rate_list.ID'
;
_item.name '_Chemical_rate_software.Chemical_rate_list_ID'
_item.category_id 'Chemical_rate_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Chemical_rate
_category.description
;
NOT AVAILABLE
;
_category.id 'Chemical_rate'
loop_
_category_key.name
'_Chemical_rate.ID'
'_Chemical_rate.Entry_ID'
'_Chemical_rate.Chemical_rate_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'chemical_rates'
stop_
save_
save__Chemical_rate.ID
_item_description.description
;
Unique identifier for the observed rate value.
;
_item.name '_Chemical_rate.ID'
_item.category_id 'Chemical_rate'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Chemical_rate.Assembly_ID
_item_description.description
;
Pointer to '_Assembly.ID'
;
_item.name '_Chemical_rate.Assembly_ID'
_item.category_id 'Chemical_rate'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Chemical_rate.Assembly_atom_ID
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Chemical_rate.Assembly_atom_ID'
_item.category_id 'Chemical_rate'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Chemical_rate.Entity_assembly_ID
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Chemical_rate.Entity_assembly_ID'
_item.category_id 'Chemical_rate'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Chemical_rate.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Chemical_rate.Entity_ID'
_item.category_id 'Chemical_rate'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Chemical_rate.Comp_index_ID
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Chemical_rate.Comp_index_ID'
_item.category_id 'Chemical_rate'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Chemical_rate.Seq_ID
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Chemical_rate.Seq_ID'
_item.category_id 'Chemical_rate'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Chemical_rate.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Chemical_rate.Comp_ID'
_item.category_id 'Chemical_rate'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Chemical_rate.Atom_ID
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Chemical_rate.Atom_ID'
_item.category_id 'Chemical_rate'
_item.mandatory_code no
_item_type.code 'atcode'
save_
save__Chemical_rate.Atom_type
_item_description.description
;
The value for this tag is a standard IUPAC abbreviation for an element
(i.e., H, C, P, etc).
;
_item.name '_Chemical_rate.Atom_type'
_item.category_id 'Chemical_rate'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Chemical_rate.Atom_isotope_number
_item_description.description
;
The mass number for the chemical element defined by the tag '_Atom_type'
or any of its related tags.
;
_item.name '_Chemical_rate.Atom_isotope_number'
_item.category_id 'Chemical_rate'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Chemical_rate.Val_type
_item_description.description
;
The type of rate value reported
;
_item.name '_Chemical_rate.Val_type'
_item.category_id 'Chemical_rate'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Chemical_rate.Val
_item_description.description
;
Kinetic rate value
;
_item.name '_Chemical_rate.Val'
_item.category_id 'Chemical_rate'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Chemical_rate.Val_min
_item_description.description
;
Estimated minimum value for the observed rate when a specific value cannot
be obtained.
;
_item.name '_Chemical_rate.Val_min'
_item.category_id 'Chemical_rate'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Chemical_rate.Val_max
_item_description.description
;
Estimated maximum value for the observed rate when a specific value cannot
be obtained.
;
_item.name '_Chemical_rate.Val_max'
_item.category_id 'Chemical_rate'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Chemical_rate.Val_err
_item_description.description
;
Estimated error in the observed rate value.
;
_item.name '_Chemical_rate.Val_err'
_item.category_id 'Chemical_rate'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Chemical_rate.Val_units
_item_description.description
;
Units for the reported rate value.
;
_item.name '_Chemical_rate.Val_units'
_item.category_id 'Chemical_rate'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
s-1
;
stop_
save_
save__Chemical_rate.Resonance_ID
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_Chemical_rate.Resonance_ID'
_item.category_id 'Chemical_rate'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Chemical_rate.Auth_entity_assembly_ID
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_Chemical_rate.Auth_entity_assembly_ID'
_item.category_id 'Chemical_rate'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Chemical_rate.Auth_seq_ID
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Chemical_rate.Auth_seq_ID'
_item.category_id 'Chemical_rate'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__Chemical_rate.Auth_comp_ID
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Chemical_rate.Auth_comp_ID'
_item.category_id 'Chemical_rate'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__Chemical_rate.Auth_atom_ID
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Chemical_rate.Auth_atom_ID'
_item.category_id 'Chemical_rate'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__Chemical_rate.Sf_ID
_item_description.description
;
Pointer to '_Chemical_rate_list.Sf_ID'
;
_item.name '_Chemical_rate.Sf_ID'
_item.category_id 'Chemical_rate'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Chemical_rate.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Chemical_rate.Entry_ID'
_item.category_id 'Chemical_rate'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Chemical_rate.Chemical_rate_list_ID
_item_description.description
;
Pointer to '_Chemical_rate_list.ID'
;
_item.name '_Chemical_rate.Chemical_rate_list_ID'
_item.category_id 'Chemical_rate'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_H_exch_rate_list
_category.description
;
Items in the H_exch_rate_list category provide information about a list of reported hydrogen exchange rate values.
;
_category.id 'H_exch_rate_list'
loop_
_category_key.name
'_H_exch_rate_list.Entry_ID'
'_H_exch_rate_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'H_exch_rates'
stop_
save_
save__H_exch_rate_list.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_H_exch_rate_list.Sf_category'
_item.category_id 'H_exch_rate_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__H_exch_rate_list.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_H_exch_rate_list.Sf_framecode'
_item.category_id 'H_exch_rate_list'
_item.mandatory_code yes
_item_type.code 'framecode'
_item_default.value 'H_exch_rate_list_1'
save_
save__H_exch_rate_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_H_exch_rate_list.Entry_ID'
_item.category_id 'H_exch_rate_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__H_exch_rate_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_H_exch_rate_list.Sf_ID' 'H_exch_rate_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__H_exch_rate_list.ID
_item_description.description
;
A unique identifier for the list of hydrogen exchange rate data.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_H_exch_rate_list.ID' 'H_exch_rate_list' yes
'_H_exch_rate_experiment.H_exch_rate_list_ID' 'H_exch_rate_experiment' yes
'_H_exch_rate_software.H_exch_rate_list_ID' 'H_exch_rate_software' yes
'_H_exch_rate.H_exch_rate_list_ID' 'H_exch_rate' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_H_exch_rate_experiment.H_exch_rate_list_ID' '_H_exch_rate_list.ID'
'_H_exch_rate_software.H_exch_rate_list_ID' '_H_exch_rate_list.ID'
'_H_exch_rate.H_exch_rate_list_ID' '_H_exch_rate_list.ID'
stop_
_item_type.code 'int'
save_
save__H_exch_rate_list.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_H_exch_rate_list.Name'
_item.category_id 'H_exch_rate_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__H_exch_rate_list.Data_file_name
_item_description.description
;
The name of the file submitted with this depostion that contains the quantitative
data for this saveframe.
;
_item.name '_H_exch_rate_list.Data_file_name'
_item.category_id 'H_exch_rate_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__H_exch_rate_list.Sample_condition_list_ID
_item_description.description
;
Pointer to '_Sample_condition_list.ID'
;
_item.name '_H_exch_rate_list.Sample_condition_list_ID'
_item.category_id 'H_exch_rate_list'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__H_exch_rate_list.Sample_condition_list_label
_item_description.description
;
The label for the set of experimental sample conditions used to collect
the data for determination of the H-exchange rates.
;
_item.name '_H_exch_rate_list.Sample_condition_list_label'
_item.category_id 'H_exch_rate_list'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__H_exch_rate_list.Val_units
_item_description.description
;
The units used for the reported hydrogen exchange rates.
;
_item.name '_H_exch_rate_list.Val_units'
_item.category_id 'H_exch_rate_list'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'code'
loop_
_item_enumeration.value
_item_enumeration.detail
s 'half-time'
s-1 'rate'
min 'half-time'
min-1 'rate'
hr 'half-time'
hr-1 'rate'
stop_
loop_
_item_examples.case
;
s-1
;
stop_
save_
save__H_exch_rate_list.Details
_item_description.description
;
Text describing the reported hydrogen exchange rates.
;
_item.name '_H_exch_rate_list.Details'
_item.category_id 'H_exch_rate_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save__H_exch_rate_list.Text_data_format
_item_description.description
;
The data format used to represent the hydrogen exchange data as ASCII text
in the text block that is the value to the '_H_exch_rate_list.Text_data' tag.
;
_item.name '_H_exch_rate_list.Text_data_format'
_item.category_id 'H_exch_rate_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__H_exch_rate_list.Text_data
_item_description.description
;
A set of hydrogen exchange rate data formatted as ASCII text.
;
_item.name '_H_exch_rate_list.Text_data'
_item.category_id 'H_exch_rate_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save_H_exch_rate_experiment
_category.description
;
Items in the H_exch_rate_experiment category provide pointers to the NMR experiments and samples used to collect the data for a set of reported hydrogen exchange rates.
;
_category.id 'H_exch_rate_experiment'
loop_
_category_key.name
'_H_exch_rate_experiment.Experiment_ID'
'_H_exch_rate_experiment.Entry_ID'
'_H_exch_rate_experiment.H_exch_rate_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'H_exch_rates'
stop_
save_
save__H_exch_rate_experiment.Experiment_ID
_item_description.description
;
Pointer to '_Experiment.ID'
;
_item.name '_H_exch_rate_experiment.Experiment_ID'
_item.category_id 'H_exch_rate_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__H_exch_rate_experiment.Experiment_name
_item_description.description
;
Pointer to a saveframe of the category 'NMR_spectrometer_expt'
;
_item.name '_H_exch_rate_experiment.Experiment_name'
_item.category_id 'H_exch_rate_experiment'
_item.mandatory_code no
_item_type.code 'line'
save_
save__H_exch_rate_experiment.Sample_ID
_item_description.description
;
Pointer to '_Sample.ID'
;
_item.name '_H_exch_rate_experiment.Sample_ID'
_item.category_id 'H_exch_rate_experiment'
_item.mandatory_code no
_item_type.code 'int'
save_
save__H_exch_rate_experiment.Sample_label
_item_description.description
;
Pointer to a saveframe of the category 'sample'
;
_item.name '_H_exch_rate_experiment.Sample_label'
_item.category_id 'H_exch_rate_experiment'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__H_exch_rate_experiment.Sample_state
_item_description.description
;
Physical state of the sample either anisotropic or isotropic.
;
_item.name '_H_exch_rate_experiment.Sample_state'
_item.category_id 'H_exch_rate_experiment'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
isotropic ?
anisotropic ?
solid ?
stop_
save_
save__H_exch_rate_experiment.Sf_ID
_item_description.description
;
Pointer to '_H_exch_rate_list.Sf_ID'
;
_item.name '_H_exch_rate_experiment.Sf_ID'
_item.category_id 'H_exch_rate_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__H_exch_rate_experiment.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_H_exch_rate_experiment.Entry_ID'
_item.category_id 'H_exch_rate_experiment'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__H_exch_rate_experiment.H_exch_rate_list_ID
_item_description.description
;
Pointer to '_H_exch_rate_list.ID'
;
_item.name '_H_exch_rate_experiment.H_exch_rate_list_ID'
_item.category_id 'H_exch_rate_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_H_exch_rate_software
_category.description
;
Items in the H_exch_rate_software category provide pointers to the software category and methods category where descriptions of software applications and methods can be found.
;
_category.id 'H_exch_rate_software'
loop_
_category_key.name
'_H_exch_rate_software.Software_ID'
'_H_exch_rate_software.Entry_ID'
'_H_exch_rate_software.H_exch_rate_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'H_exch_rates'
stop_
save_
save__H_exch_rate_software.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_H_exch_rate_software.Software_ID'
_item.category_id 'H_exch_rate_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__H_exch_rate_software.Software_label
_item_description.description
;
Pointer to a saveframe of the category 'software'
;
_item.name '_H_exch_rate_software.Software_label'
_item.category_id 'H_exch_rate_software'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__H_exch_rate_software.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_H_exch_rate_software.Method_ID'
_item.category_id 'H_exch_rate_software'
_item.mandatory_code no
_item_type.code 'int'
save_
save__H_exch_rate_software.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_H_exch_rate_software.Method_label'
_item.category_id 'H_exch_rate_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__H_exch_rate_software.Sf_ID
_item_description.description
;
Pointer to '_H_exch_rate_list.Sf_ID'
;
_item.name '_H_exch_rate_software.Sf_ID'
_item.category_id 'H_exch_rate_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__H_exch_rate_software.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_H_exch_rate_software.Entry_ID'
_item.category_id 'H_exch_rate_software'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__H_exch_rate_software.H_exch_rate_list_ID
_item_description.description
;
Pointer to '_H_exch_rate_list.ID'
;
_item.name '_H_exch_rate_software.H_exch_rate_list_ID'
_item.category_id 'H_exch_rate_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_H_exch_rate
_category.description
;
Items in the H_exch_rate category describe the hydrogen exchange rate values assigned to specific atoms in a molecular assembly.
;
_category.id 'H_exch_rate'
loop_
_category_key.name
'_H_exch_rate.ID'
'_H_exch_rate.Entry_ID'
'_H_exch_rate.H_exch_rate_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'H_exch_rates'
stop_
save_
save__H_exch_rate.ID
_item_description.description
;
Unique identifier for the observed hydrogen exchange rate.
;
_item.name '_H_exch_rate.ID'
_item.category_id 'H_exch_rate'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__H_exch_rate.Assembly_atom_ID
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_H_exch_rate.Assembly_atom_ID'
_item.category_id 'H_exch_rate'
_item.mandatory_code no
_item_type.code 'int'
save_
save__H_exch_rate.Entity_assembly_ID
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_H_exch_rate.Entity_assembly_ID'
_item.category_id 'H_exch_rate'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__H_exch_rate.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_H_exch_rate.Entity_ID'
_item.category_id 'H_exch_rate'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__H_exch_rate.Comp_index_ID
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_H_exch_rate.Comp_index_ID'
_item.category_id 'H_exch_rate'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__H_exch_rate.Seq_ID
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_H_exch_rate.Seq_ID'
_item.category_id 'H_exch_rate'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__H_exch_rate.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_H_exch_rate.Comp_ID'
_item.category_id 'H_exch_rate'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__H_exch_rate.Atom_ID
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_H_exch_rate.Atom_ID'
_item.category_id 'H_exch_rate'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__H_exch_rate.Atom_type
_item_description.description
;
The value for this tag is a standard IUPAC abbreviation for an element
(i.e., H, C, P, etc).
;
_item.name '_H_exch_rate.Atom_type'
_item.category_id 'H_exch_rate'
_item.mandatory_code no
_item_type.code 'code'
save_
save__H_exch_rate.Atom_isotope_number
_item_description.description
;
The mass number for the chemical element defined by the tag '_Atom_type'
or any of its related tags.
;
_item.name '_H_exch_rate.Atom_isotope_number'
_item.category_id 'H_exch_rate'
_item.mandatory_code no
_item_type.code 'int'
save_
save__H_exch_rate.Val
_item_description.description
;
Hydrogen exchange rate value
;
_item.name '_H_exch_rate.Val'
_item.category_id 'H_exch_rate'
_item.mandatory_code no
_item_type.code 'float'
save_
save__H_exch_rate.Val_min
_item_description.description
;
Estimated minimum value for the hydrogen exchange rate when a specific
value cannot be obtained.
;
_item.name '_H_exch_rate.Val_min'
_item.category_id 'H_exch_rate'
_item.mandatory_code no
_item_type.code 'float'
save_
save__H_exch_rate.Val_max
_item_description.description
;
Estimated maximum value for the hydrogen exchange rate when a specific
value cannot be obtained.
;
_item.name '_H_exch_rate.Val_max'
_item.category_id 'H_exch_rate'
_item.mandatory_code no
_item_type.code 'float'
save_
save__H_exch_rate.Val_err
_item_description.description
;
Estimated error in the hydrogen exchange rate value.
;
_item.name '_H_exch_rate.Val_err'
_item.category_id 'H_exch_rate'
_item.mandatory_code no
_item_type.code 'float'
save_
save__H_exch_rate.Resonance_ID
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_H_exch_rate.Resonance_ID'
_item.category_id 'H_exch_rate'
_item.mandatory_code no
_item_type.code 'int'
save_
save__H_exch_rate.Auth_entity_assembly_ID
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_H_exch_rate.Auth_entity_assembly_ID'
_item.category_id 'H_exch_rate'
_item.mandatory_code no
_item_type.code 'code'
save_
save__H_exch_rate.Auth_seq_ID
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_H_exch_rate.Auth_seq_ID'
_item.category_id 'H_exch_rate'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__H_exch_rate.Auth_comp_ID
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_H_exch_rate.Auth_comp_ID'
_item.category_id 'H_exch_rate'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__H_exch_rate.Auth_atom_ID
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_H_exch_rate.Auth_atom_ID'
_item.category_id 'H_exch_rate'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__H_exch_rate.Sf_ID
_item_description.description
;
Pointer to '_H_exch_rate_list.Sf_ID'
;
_item.name '_H_exch_rate.Sf_ID'
_item.category_id 'H_exch_rate'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__H_exch_rate.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_H_exch_rate.Entry_ID'
_item.category_id 'H_exch_rate'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__H_exch_rate.H_exch_rate_list_ID
_item_description.description
;
Pointer to '_H_exch_rate_list.ID'
;
_item.name '_H_exch_rate.H_exch_rate_list_ID'
_item.category_id 'H_exch_rate'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_H_exch_protection_factor_list
_category.description
;
Items in the H_exch_protection_factor_list category provide information about a list of reported hydrogen exchange protection factor values.
;
_category.id 'H_exch_protection_factor_list'
loop_
_category_key.name
'_H_exch_protection_factor_list.Entry_ID'
'_H_exch_protection_factor_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'H_exch_protection_factors'
stop_
save_
save__H_exch_protection_factor_list.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_H_exch_protection_factor_list.Sf_category'
_item.category_id 'H_exch_protection_factor_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__H_exch_protection_factor_list.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_H_exch_protection_factor_list.Sf_framecode'
_item.category_id 'H_exch_protection_factor_list'
_item.mandatory_code yes
_item_type.code 'framecode'
_item_default.value 'H_exch_protection_factor_list_1'
save_
save__H_exch_protection_factor_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_H_exch_protection_factor_list.Entry_ID'
_item.category_id 'H_exch_protection_factor_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__H_exch_protection_factor_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_H_exch_protection_factor_list.Sf_ID' 'H_exch_protection_factor_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__H_exch_protection_factor_list.ID
_item_description.description
;
An integer value that uniquely identifies this saveframe of hydrogen exchange
protection factor data from other saveframes of this category in an entry.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_H_exch_protection_factor_list.ID' 'H_exch_protection_factor_list' yes
'_H_exch_protection_fact_experiment.H_exch_protection_factor_list_ID' 'H_exch_protection_fact_experiment' yes
'_H_exch_protection_fact_software.H_exch_protection_factor_list_ID' 'H_exch_protection_fact_software' yes
'_H_exch_protection_factor.H_exch_protection_factor_list_ID' 'H_exch_protection_factor' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_H_exch_protection_fact_experiment.H_exch_protection_factor_list_ID' '_H_exch_protection_factor_list.ID'
'_H_exch_protection_fact_software.H_exch_protection_factor_list_ID' '_H_exch_protection_factor_list.ID'
'_H_exch_protection_factor.H_exch_protection_factor_list_ID' '_H_exch_protection_factor_list.ID'
stop_
_item_type.code 'int'
save_
save__H_exch_protection_factor_list.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_H_exch_protection_factor_list.Name'
_item.category_id 'H_exch_protection_factor_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__H_exch_protection_factor_list.Data_file_name
_item_description.description
;
The name of the file submitted with this depostion that contains the quantitative
data for this saveframe.
;
_item.name '_H_exch_protection_factor_list.Data_file_name'
_item.category_id 'H_exch_protection_factor_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__H_exch_protection_factor_list.Sample_condition_list_ID
_item_description.description
;
Pointer to '_Sample_condition_list.ID'
;
_item.name '_H_exch_protection_factor_list.Sample_condition_list_ID'
_item.category_id 'H_exch_protection_factor_list'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__H_exch_protection_factor_list.Sample_condition_list_label
_item_description.description
;
The label for the set of experimental sample conditions used to collect
the data for determination of the H-exchange protection factors.
;
_item.name '_H_exch_protection_factor_list.Sample_condition_list_label'
_item.category_id 'H_exch_protection_factor_list'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__H_exch_protection_factor_list.Std_values_source_cit_ID
_item_description.description
;
Pointer to '_Citation.ID'
;
_item.name '_H_exch_protection_factor_list.Std_values_source_cit_ID'
_item.category_id 'H_exch_protection_factor_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__H_exch_protection_factor_list.Std_values_source_cit_label
_item_description.description
;
Pointer to a saveframe of the category 'Citation.' this would be the citation
for the method used to calculate standard hydrogen exchange rates used to
determine the reported protection factors.
;
_item.name '_H_exch_protection_factor_list.Std_values_source_cit_label'
_item.category_id 'H_exch_protection_factor_list'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__H_exch_protection_factor_list.Details
_item_description.description
;
Text describing the reported hydrogen exchange protection factors.
;
_item.name '_H_exch_protection_factor_list.Details'
_item.category_id 'H_exch_protection_factor_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save__H_exch_protection_factor_list.Text_data_format
_item_description.description
;
The data format used to represent the hydrogen exchange protection factor
data as ASCII text in the text block that is the value to the '_H_exch_protection_factor.Text_data'
tag.
;
_item.name '_H_exch_protection_factor_list.Text_data_format'
_item.category_id 'H_exch_protection_factor_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__H_exch_protection_factor_list.Text_data
_item_description.description
;
A set of hydrogen protection factor data formatted as ASCII text.
;
_item.name '_H_exch_protection_factor_list.Text_data'
_item.category_id 'H_exch_protection_factor_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save_H_exch_protection_fact_experiment
_category.description
;
Items in the H_exch_protection_fact_experiment category provide pointers to the NMR experiments and samples used to collect the data for a set of reported hydrogen exchange protection factors.
;
_category.id 'H_exch_protection_fact_experiment'
loop_
_category_key.name
'_H_exch_protection_fact_experiment.Experiment_ID'
'_H_exch_protection_fact_experiment.Entry_ID'
'_H_exch_protection_fact_experiment.H_exch_protection_factor_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'H_exch_protection_factors'
stop_
save_
save__H_exch_protection_fact_experiment.Experiment_ID
_item_description.description
;
Pointer to '_Experiment.ID'
;
_item.name '_H_exch_protection_fact_experiment.Experiment_ID'
_item.category_id 'H_exch_protection_fact_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__H_exch_protection_fact_experiment.Experiment_name
_item_description.description
;
Pointer to a saveframe of the category 'NMR_spectrometer_expt'
;
_item.name '_H_exch_protection_fact_experiment.Experiment_name'
_item.category_id 'H_exch_protection_fact_experiment'
_item.mandatory_code no
_item_type.code 'line'
save_
save__H_exch_protection_fact_experiment.Sample_ID
_item_description.description
;
Pointer to '_Sample.ID'
;
_item.name '_H_exch_protection_fact_experiment.Sample_ID'
_item.category_id 'H_exch_protection_fact_experiment'
_item.mandatory_code no
_item_type.code 'int'
save_
save__H_exch_protection_fact_experiment.Sample_label
_item_description.description
;
Pointer to a saveframe of the category 'sample'
;
_item.name '_H_exch_protection_fact_experiment.Sample_label'
_item.category_id 'H_exch_protection_fact_experiment'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__H_exch_protection_fact_experiment.Sample_state
_item_description.description
;
Physical state of the sample either anisotropic or isotropic.
;
_item.name '_H_exch_protection_fact_experiment.Sample_state'
_item.category_id 'H_exch_protection_fact_experiment'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
isotropic ?
anisotropic ?
solid ?
stop_
save_
save__H_exch_protection_fact_experiment.Sf_ID
_item_description.description
;
Pointer to '_H_exch_protection_factor_list.Sf_ID'
;
_item.name '_H_exch_protection_fact_experiment.Sf_ID'
_item.category_id 'H_exch_protection_fact_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__H_exch_protection_fact_experiment.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_H_exch_protection_fact_experiment.Entry_ID'
_item.category_id 'H_exch_protection_fact_experiment'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__H_exch_protection_fact_experiment.H_exch_protection_factor_list_ID
_item_description.description
;
Pointer to '_H_exch_protection_factor_list.ID'
;
_item.name '_H_exch_protection_fact_experiment.H_exch_protection_factor_list_ID'
_item.category_id 'H_exch_protection_fact_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_H_exch_protection_fact_software
_category.description
;
category description not available
;
_category.id 'H_exch_protection_fact_software'
loop_
_category_key.name
'_H_exch_protection_fact_software.Software_ID'
'_H_exch_protection_fact_software.Entry_ID'
'_H_exch_protection_fact_software.H_exch_protection_factor_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'H_exch_protection_factors'
stop_
save_
save__H_exch_protection_fact_software.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_H_exch_protection_fact_software.Software_ID'
_item.category_id 'H_exch_protection_fact_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__H_exch_protection_fact_software.Software_label
_item_description.description
;
Pointer to a saveframe of the category 'software'
;
_item.name '_H_exch_protection_fact_software.Software_label'
_item.category_id 'H_exch_protection_fact_software'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__H_exch_protection_fact_software.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_H_exch_protection_fact_software.Method_ID'
_item.category_id 'H_exch_protection_fact_software'
_item.mandatory_code no
_item_type.code 'int'
save_
save__H_exch_protection_fact_software.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_H_exch_protection_fact_software.Method_label'
_item.category_id 'H_exch_protection_fact_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__H_exch_protection_fact_software.Sf_ID
_item_description.description
;
Pointer to '_H_exch_protection_factor_list.Sf_ID'
;
_item.name '_H_exch_protection_fact_software.Sf_ID'
_item.category_id 'H_exch_protection_fact_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__H_exch_protection_fact_software.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_H_exch_protection_fact_software.Entry_ID'
_item.category_id 'H_exch_protection_fact_software'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__H_exch_protection_fact_software.H_exch_protection_factor_list_ID
_item_description.description
;
Pointer to '_H_exch_protection_factor_list.ID'
;
_item.name '_H_exch_protection_fact_software.H_exch_protection_factor_list_ID'
_item.category_id 'H_exch_protection_fact_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_H_exch_protection_factor
_category.description
;
Items in the H_exch_protection_factor category describe the hydrogen exchange protection factor values assigned to specific atoms in a molecular assembly.
;
_category.id 'H_exch_protection_factor'
loop_
_category_key.name
'_H_exch_protection_factor.ID'
'_H_exch_protection_factor.Entry_ID'
'_H_exch_protection_factor.H_exch_protection_factor_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'H_exch_protection_factors'
stop_
save_
save__H_exch_protection_factor.ID
_item_description.description
;
Unique identifier for the observed hydrogen exchange protection factor.
;
_item.name '_H_exch_protection_factor.ID'
_item.category_id 'H_exch_protection_factor'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__H_exch_protection_factor.Assembly_atom_ID
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_H_exch_protection_factor.Assembly_atom_ID'
_item.category_id 'H_exch_protection_factor'
_item.mandatory_code no
_item_type.code 'int'
save_
save__H_exch_protection_factor.Entity_assembly_ID
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_H_exch_protection_factor.Entity_assembly_ID'
_item.category_id 'H_exch_protection_factor'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__H_exch_protection_factor.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_H_exch_protection_factor.Entity_ID'
_item.category_id 'H_exch_protection_factor'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__H_exch_protection_factor.Comp_index_ID
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_H_exch_protection_factor.Comp_index_ID'
_item.category_id 'H_exch_protection_factor'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__H_exch_protection_factor.Seq_ID
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_H_exch_protection_factor.Seq_ID'
_item.category_id 'H_exch_protection_factor'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__H_exch_protection_factor.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_H_exch_protection_factor.Comp_ID'
_item.category_id 'H_exch_protection_factor'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__H_exch_protection_factor.Atom_ID
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_H_exch_protection_factor.Atom_ID'
_item.category_id 'H_exch_protection_factor'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__H_exch_protection_factor.Atom_type
_item_description.description
;
The value for this tag is a standard IUPAC abbreviation for an element
(i.e., H, C, P, etc).
;
_item.name '_H_exch_protection_factor.Atom_type'
_item.category_id 'H_exch_protection_factor'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__H_exch_protection_factor.Atom_isotope_number
_item_description.description
;
The mass number for the chemical element defined by the tag '_Atom_type'
or any of its related tags.
;
_item.name '_H_exch_protection_factor.Atom_isotope_number'
_item.category_id 'H_exch_protection_factor'
_item.mandatory_code no
_item_type.code 'int'
save_
save__H_exch_protection_factor.Calculated_intrinsic_rate
_item_description.description
;
Intrinsic hydrogen exchange rate calculated from empirical data.
;
_item.name '_H_exch_protection_factor.Calculated_intrinsic_rate'
_item.category_id 'H_exch_protection_factor'
_item.mandatory_code no
_item_type.code 'float'
save_
save__H_exch_protection_factor.Val
_item_description.description
;
Hydrogen exchange protection factor value
;
_item.name '_H_exch_protection_factor.Val'
_item.category_id 'H_exch_protection_factor'
_item.mandatory_code yes
_item_type.code 'float'
save_
save__H_exch_protection_factor.Val_err
_item_description.description
;
Estimated error in the hydrogen exchange protection factor value
;
_item.name '_H_exch_protection_factor.Val_err'
_item.category_id 'H_exch_protection_factor'
_item.mandatory_code no
_item_type.code 'float'
save_
save__H_exch_protection_factor.Resonance_ID
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_H_exch_protection_factor.Resonance_ID'
_item.category_id 'H_exch_protection_factor'
_item.mandatory_code no
_item_type.code 'int'
save_
save__H_exch_protection_factor.Auth_entity_assembly_ID
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_H_exch_protection_factor.Auth_entity_assembly_ID'
_item.category_id 'H_exch_protection_factor'
_item.mandatory_code no
_item_type.code 'code'
save_
save__H_exch_protection_factor.Auth_seq_ID
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_H_exch_protection_factor.Auth_seq_ID'
_item.category_id 'H_exch_protection_factor'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__H_exch_protection_factor.Auth_comp_ID
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_H_exch_protection_factor.Auth_comp_ID'
_item.category_id 'H_exch_protection_factor'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__H_exch_protection_factor.Auth_atom_ID
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_H_exch_protection_factor.Auth_atom_ID'
_item.category_id 'H_exch_protection_factor'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__H_exch_protection_factor.Sf_ID
_item_description.description
;
Pointer to '_H_exch_protection_factor_list.Sf_ID'
;
_item.name '_H_exch_protection_factor.Sf_ID'
_item.category_id 'H_exch_protection_factor'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__H_exch_protection_factor.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_H_exch_protection_factor.Entry_ID'
_item.category_id 'H_exch_protection_factor'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__H_exch_protection_factor.H_exch_protection_factor_list_ID
_item_description.description
;
Pointer to '_H_exch_protection_factor_list.ID'
;
_item.name '_H_exch_protection_factor.H_exch_protection_factor_list_ID'
_item.category_id 'H_exch_protection_factor'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Homonucl_NOE_list
_category.description
;
Items in the homonucl_NOE_list category provide information about a list of reported homonuclear NOE values.
;
_category.id 'Homonucl_NOE_list'
loop_
_category_key.name
'_Homonucl_NOE_list.Entry_ID'
'_Homonucl_NOE_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'homonucl_NOEs'
stop_
save_
save__Homonucl_NOE_list.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_Homonucl_NOE_list.Sf_category'
_item.category_id 'Homonucl_NOE_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Homonucl_NOE_list.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_Homonucl_NOE_list.Sf_framecode'
_item.category_id 'Homonucl_NOE_list'
_item.mandatory_code yes
_item_type.code 'framecode'
_item_default.value 'homonuclear_NOE_list_1'
save_
save__Homonucl_NOE_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Homonucl_NOE_list.Entry_ID'
_item.category_id 'Homonucl_NOE_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Homonucl_NOE_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Homonucl_NOE_list.Sf_ID' 'Homonucl_NOE_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Homonucl_NOE_list.ID
_item_description.description
;
An integer value that uniquely identifies this saveframe of homonuclear
NOE data from other saveframes of this category in an entry.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Homonucl_NOE_list.ID' 'Homonucl_NOE_list' yes
'_Homonucl_NOE_experiment.Homonucl_NOE_list_ID' 'Homonucl_NOE_experiment' yes
'_Homonucl_NOE_software.Homonucl_NOE_list_ID' 'Homonucl_NOE_software' yes
'_Homonucl_NOE.Homonucl_NOE_list_ID' 'Homonucl_NOE' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Homonucl_NOE_experiment.Homonucl_NOE_list_ID' '_Homonucl_NOE_list.ID'
'_Homonucl_NOE_software.Homonucl_NOE_list_ID' '_Homonucl_NOE_list.ID'
'_Homonucl_NOE.Homonucl_NOE_list_ID' '_Homonucl_NOE_list.ID'
stop_
_item_type.code 'int'
save_
save__Homonucl_NOE_list.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Homonucl_NOE_list.Name'
_item.category_id 'Homonucl_NOE_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Homonucl_NOE_list.Data_file_name
_item_description.description
;
The name of the file submitted with this depostion that contains the quantitative
data for this saveframe.
;
_item.name '_Homonucl_NOE_list.Data_file_name'
_item.category_id 'Homonucl_NOE_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Homonucl_NOE_list.Sample_condition_list_ID
_item_description.description
;
Pointer to '_Sample_condition_list.ID'
;
_item.name '_Homonucl_NOE_list.Sample_condition_list_ID'
_item.category_id 'Homonucl_NOE_list'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Homonucl_NOE_list.Sample_condition_list_label
_item_description.description
;
Enter the label given to the set of sample conditions used to collect the
NOE data reported.
;
_item.name '_Homonucl_NOE_list.Sample_condition_list_label'
_item.category_id 'Homonucl_NOE_list'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Homonucl_NOE_list.Homonuclear_NOE_val_type
_item_description.description
;
Enter the method used to measure the intensities of the NOE peaks.
;
_item.name '_Homonucl_NOE_list.Homonuclear_NOE_val_type'
_item.category_id 'Homonucl_NOE_list'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
'peak volume' ?
'peak height' ?
'contour count' ?
na ?
stop_
loop_
_item_examples.case
;
peak height; peak integral; contour count; relative intensities
;
stop_
save_
save__Homonucl_NOE_list.NOE_ref_val
_item_description.description
;
Supply the value used to normalize the NOE intensities.
;
_item.name '_Homonucl_NOE_list.NOE_ref_val'
_item.category_id 'Homonucl_NOE_list'
_item.mandatory_code no
_item_type.code 'float'
loop_
_item_examples.case
;
120000000
;
stop_
save_
save__Homonucl_NOE_list.NOE_ref_description
_item_description.description
;
Provide a brief description for the source of the NOE reference value and
how the actual value was determined.
;
_item.name '_Homonucl_NOE_list.NOE_ref_description'
_item.category_id 'Homonucl_NOE_list'
_item.mandatory_code no
_item_type.code 'text'
loop_
_item_examples.case
;
NOE value for the Tyr HD and HE protons
;
stop_
save_
save__Homonucl_NOE_list.Details
_item_description.description
;
Text providing additional information about the set of homonuclear NOE
values and their derivation.
;
_item.name '_Homonucl_NOE_list.Details'
_item.category_id 'Homonucl_NOE_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Homonucl_NOE_list.Text_data_format
_item_description.description
;
The data format used to represent the homonuclear NOE data as ASCII text
in the text block that is the value to the '_Homonucl_NOE_list.Text_data' tag.
;
_item.name '_Homonucl_NOE_list.Text_data_format'
_item.category_id 'Homonucl_NOE_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Homonucl_NOE_list.Text_data
_item_description.description
;
A set of homonuclear NOE data formatted as ASCII text.
;
_item.name '_Homonucl_NOE_list.Text_data'
_item.category_id 'Homonucl_NOE_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save_Homonucl_NOE_experiment
_category.description
;
Items in the homonucl_NOE_experiment category provide pointers to the NMR experiments and samples used to collect the data for a set of reported homonuclear NOE values.
;
_category.id 'Homonucl_NOE_experiment'
loop_
_category_key.name
'_Homonucl_NOE_experiment.Experiment_ID'
'_Homonucl_NOE_experiment.Entry_ID'
'_Homonucl_NOE_experiment.Homonucl_NOE_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'homonucl_NOEs'
stop_
save_
save__Homonucl_NOE_experiment.Experiment_ID
_item_description.description
;
Pointer to '_Experiment.ID'
;
_item.name '_Homonucl_NOE_experiment.Experiment_ID'
_item.category_id 'Homonucl_NOE_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Homonucl_NOE_experiment.Experiment_name
_item_description.description
;
Pointer to a saveframe of the category 'NMR_spectrometer_expt'
;
_item.name '_Homonucl_NOE_experiment.Experiment_name'
_item.category_id 'Homonucl_NOE_experiment'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Homonucl_NOE_experiment.Sample_ID
_item_description.description
;
Pointer to '_Sample.ID'
;
_item.name '_Homonucl_NOE_experiment.Sample_ID'
_item.category_id 'Homonucl_NOE_experiment'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Homonucl_NOE_experiment.Sample_label
_item_description.description
;
Pointer to a saveframe of the category 'sample'
;
_item.name '_Homonucl_NOE_experiment.Sample_label'
_item.category_id 'Homonucl_NOE_experiment'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Homonucl_NOE_experiment.Sample_state
_item_description.description
;
Physical state of the sample either anisotropic or isotropic.
;
_item.name '_Homonucl_NOE_experiment.Sample_state'
_item.category_id 'Homonucl_NOE_experiment'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Homonucl_NOE_experiment.Sf_ID
_item_description.description
;
Pointer to '_Homonucl_NOE_list.Sf_ID'
;
_item.name '_Homonucl_NOE_experiment.Sf_ID'
_item.category_id 'Homonucl_NOE_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Homonucl_NOE_experiment.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Homonucl_NOE_experiment.Entry_ID'
_item.category_id 'Homonucl_NOE_experiment'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Homonucl_NOE_experiment.Homonucl_NOE_list_ID
_item_description.description
;
Pointer to '_Homonucl_NOE_list.ID'
;
_item.name '_Homonucl_NOE_experiment.Homonucl_NOE_list_ID'
_item.category_id 'Homonucl_NOE_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Homonucl_NOE_software
_category.description
;
Items in the homonucl_NOE_software category provide pointers to the software category and methods category where descriptions of software applications and methods can be found.
;
_category.id 'Homonucl_NOE_software'
loop_
_category_key.name
'_Homonucl_NOE_software.Software_ID'
'_Homonucl_NOE_software.Entry_ID'
'_Homonucl_NOE_software.Homonucl_NOE_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'homonucl_NOEs'
stop_
save_
save__Homonucl_NOE_software.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_Homonucl_NOE_software.Software_ID'
_item.category_id 'Homonucl_NOE_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Homonucl_NOE_software.Software_label
_item_description.description
;
Pointer to a saveframe of the category 'software'
;
_item.name '_Homonucl_NOE_software.Software_label'
_item.category_id 'Homonucl_NOE_software'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Homonucl_NOE_software.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_Homonucl_NOE_software.Method_ID'
_item.category_id 'Homonucl_NOE_software'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Homonucl_NOE_software.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_Homonucl_NOE_software.Method_label'
_item.category_id 'Homonucl_NOE_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Homonucl_NOE_software.Sf_ID
_item_description.description
;
Pointer to '_Homonucl_NOE_list.Sf_ID'
;
_item.name '_Homonucl_NOE_software.Sf_ID'
_item.category_id 'Homonucl_NOE_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Homonucl_NOE_software.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Homonucl_NOE_software.Entry_ID'
_item.category_id 'Homonucl_NOE_software'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Homonucl_NOE_software.Homonucl_NOE_list_ID
_item_description.description
;
Pointer to '_Homonucl_NOE_list.ID'
;
_item.name '_Homonucl_NOE_software.Homonucl_NOE_list_ID'
_item.category_id 'Homonucl_NOE_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Homonucl_NOE
_category.description
;
Items in the homonucl_NOE category capture homonuclear NOE values for pairs of nuclei.
;
_category.id 'Homonucl_NOE'
loop_
_category_key.name
'_Homonucl_NOE.ID'
'_Homonucl_NOE.Entry_ID'
'_Homonucl_NOE.Homonucl_NOE_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'homonucl_NOEs'
stop_
save_
save__Homonucl_NOE.ID
_item_description.description
;
Unique identifier for the observed homonuclear NOE.
;
_item.name '_Homonucl_NOE.ID'
_item.category_id 'Homonucl_NOE'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Homonucl_NOE.Assembly_atom_ID_1
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Homonucl_NOE.Assembly_atom_ID_1'
_item.category_id 'Homonucl_NOE'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Homonucl_NOE.Entity_assembly_ID_1
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Homonucl_NOE.Entity_assembly_ID_1'
_item.category_id 'Homonucl_NOE'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Homonucl_NOE.Entity_ID_1
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Homonucl_NOE.Entity_ID_1'
_item.category_id 'Homonucl_NOE'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Homonucl_NOE.Comp_index_ID_1
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Homonucl_NOE.Comp_index_ID_1'
_item.category_id 'Homonucl_NOE'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Homonucl_NOE.Seq_ID_1
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Homonucl_NOE.Seq_ID_1'
_item.category_id 'Homonucl_NOE'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Homonucl_NOE.Comp_ID_1
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Homonucl_NOE.Comp_ID_1'
_item.category_id 'Homonucl_NOE'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Homonucl_NOE.Atom_ID_1
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Homonucl_NOE.Atom_ID_1'
_item.category_id 'Homonucl_NOE'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Homonucl_NOE.Atom_type_1
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_Homonucl_NOE.Atom_type_1'
_item.category_id 'Homonucl_NOE'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Homonucl_NOE.Atom_isotope_number_1
_item_description.description
;
The mass number for the chemical element defined by the tag '_Atom_type'
or any of its related tags.
;
_item.name '_Homonucl_NOE.Atom_isotope_number_1'
_item.category_id 'Homonucl_NOE'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Homonucl_NOE.Assembly_atom_ID_2
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Homonucl_NOE.Assembly_atom_ID_2'
_item.category_id 'Homonucl_NOE'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Homonucl_NOE.Entity_assembly_ID_2
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Homonucl_NOE.Entity_assembly_ID_2'
_item.category_id 'Homonucl_NOE'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Homonucl_NOE.Entity_ID_2
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Homonucl_NOE.Entity_ID_2'
_item.category_id 'Homonucl_NOE'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Homonucl_NOE.Comp_index_ID_2
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Homonucl_NOE.Comp_index_ID_2'
_item.category_id 'Homonucl_NOE'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Homonucl_NOE.Seq_ID_2
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Homonucl_NOE.Seq_ID_2'
_item.category_id 'Homonucl_NOE'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Homonucl_NOE.Comp_ID_2
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Homonucl_NOE.Comp_ID_2'
_item.category_id 'Homonucl_NOE'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Homonucl_NOE.Atom_ID_2
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Homonucl_NOE.Atom_ID_2'
_item.category_id 'Homonucl_NOE'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Homonucl_NOE.Atom_type_2
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_Homonucl_NOE.Atom_type_2'
_item.category_id 'Homonucl_NOE'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Homonucl_NOE.Atom_isotope_number_2
_item_description.description
;
The mass number for the chemical element defined by the tag '_Atom_type'
or any of its related tags.
;
_item.name '_Homonucl_NOE.Atom_isotope_number_2'
_item.category_id 'Homonucl_NOE'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Homonucl_NOE.Val
_item_description.description
;
Homonuclear NOE value
;
_item.name '_Homonucl_NOE.Val'
_item.category_id 'Homonucl_NOE'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Homonucl_NOE.Val_min
_item_description.description
;
Minimum homonuclear NOE value
;
_item.name '_Homonucl_NOE.Val_min'
_item.category_id 'Homonucl_NOE'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Homonucl_NOE.Val_max
_item_description.description
;
Maximum homonuclear NOE value
;
_item.name '_Homonucl_NOE.Val_max'
_item.category_id 'Homonucl_NOE'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Homonucl_NOE.Val_err
_item_description.description
;
Estimated error in the homonuclear NOE value.
;
_item.name '_Homonucl_NOE.Val_err'
_item.category_id 'Homonucl_NOE'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Homonucl_NOE.Resonance_ID_1
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_Homonucl_NOE.Resonance_ID_1'
_item.category_id 'Homonucl_NOE'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Homonucl_NOE.Resonance_ID_2
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_Homonucl_NOE.Resonance_ID_2'
_item.category_id 'Homonucl_NOE'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Homonucl_NOE.Auth_entity_assembly_ID_1
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_Homonucl_NOE.Auth_entity_assembly_ID_1'
_item.category_id 'Homonucl_NOE'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Homonucl_NOE.Auth_seq_ID_1
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Homonucl_NOE.Auth_seq_ID_1'
_item.category_id 'Homonucl_NOE'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__Homonucl_NOE.Auth_comp_ID_1
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Homonucl_NOE.Auth_comp_ID_1'
_item.category_id 'Homonucl_NOE'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__Homonucl_NOE.Auth_atom_ID_1
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Homonucl_NOE.Auth_atom_ID_1'
_item.category_id 'Homonucl_NOE'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__Homonucl_NOE.Auth_entity_assembly_ID_2
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_Homonucl_NOE.Auth_entity_assembly_ID_2'
_item.category_id 'Homonucl_NOE'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Homonucl_NOE.Auth_seq_ID_2
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Homonucl_NOE.Auth_seq_ID_2'
_item.category_id 'Homonucl_NOE'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__Homonucl_NOE.Auth_comp_ID_2
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Homonucl_NOE.Auth_comp_ID_2'
_item.category_id 'Homonucl_NOE'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__Homonucl_NOE.Auth_atom_ID_2
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Homonucl_NOE.Auth_atom_ID_2'
_item.category_id 'Homonucl_NOE'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__Homonucl_NOE.Sf_ID
_item_description.description
;
Pointer to '_Homonucl_NOE_list.Sf_ID'
;
_item.name '_Homonucl_NOE.Sf_ID'
_item.category_id 'Homonucl_NOE'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Homonucl_NOE.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Homonucl_NOE.Entry_ID'
_item.category_id 'Homonucl_NOE'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Homonucl_NOE.Homonucl_NOE_list_ID
_item_description.description
;
Pointer to '_Homonucl_NOE_list.ID'
;
_item.name '_Homonucl_NOE.Homonucl_NOE_list_ID'
_item.category_id 'Homonucl_NOE'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Heteronucl_NOE_list
_category.description
;
Items in the heteronucl_NOE_list category provide information about a list of reported heteronuclear NOE values.
;
_category.id 'Heteronucl_NOE_list'
loop_
_category_key.name
'_Heteronucl_NOE_list.Entry_ID'
'_Heteronucl_NOE_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'heteronucl_NOEs'
stop_
save_
save__Heteronucl_NOE_list.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_Heteronucl_NOE_list.Sf_category'
_item.category_id 'Heteronucl_NOE_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Heteronucl_NOE_list.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_Heteronucl_NOE_list.Sf_framecode'
_item.category_id 'Heteronucl_NOE_list'
_item.mandatory_code yes
_item_type.code 'framecode'
_item_default.value 'heteronuclear_noe_list_1'
save_
save__Heteronucl_NOE_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Heteronucl_NOE_list.Entry_ID'
_item.category_id 'Heteronucl_NOE_list'
_item.mandatory_code yes
_item_type.code 'code'
loop_
_item_examples.case
;
3456
;
stop_
save_
save__Heteronucl_NOE_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Heteronucl_NOE_list.Sf_ID' 'Heteronucl_NOE_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Heteronucl_NOE_list.ID
_item_description.description
;
An integer value that uniquely identifies this saveframe of heteronuclear
NOE data from other saveframes of this category in an entry.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Heteronucl_NOE_list.ID' 'Heteronucl_NOE_list' yes
'_Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID' 'Heteronucl_NOE_experiment' yes
'_Heteronucl_NOE_software.Heteronucl_NOE_list_ID' 'Heteronucl_NOE_software' yes
'_Heteronucl_NOE.Heteronucl_NOE_list_ID' 'Heteronucl_NOE' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID' '_Heteronucl_NOE_list.ID'
'_Heteronucl_NOE_software.Heteronucl_NOE_list_ID' '_Heteronucl_NOE_list.ID'
'_Heteronucl_NOE.Heteronucl_NOE_list_ID' '_Heteronucl_NOE_list.ID'
stop_
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Heteronucl_NOE_list.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Heteronucl_NOE_list.Name'
_item.category_id 'Heteronucl_NOE_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Heteronucl_NOE_list.Data_file_name
_item_description.description
;
The name of the file submitted with this depostion that contains the quantitative
data for this saveframe.
;
_item.name '_Heteronucl_NOE_list.Data_file_name'
_item.category_id 'Heteronucl_NOE_list'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
HN_hetnoe.tbl
;
stop_
save_
save__Heteronucl_NOE_list.Sample_condition_list_ID
_item_description.description
;
Pointer to '_Sample_condition_list.ID'
;
_item.name '_Heteronucl_NOE_list.Sample_condition_list_ID'
_item.category_id 'Heteronucl_NOE_list'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Heteronucl_NOE_list.Sample_condition_list_label
_item_description.description
;
Pointer to a saveframe of the category 'sample conditions'
;
_item.name '_Heteronucl_NOE_list.Sample_condition_list_label'
_item.category_id 'Heteronucl_NOE_list'
_item.mandatory_code yes
_item_type.code 'framecode'
loop_
_item_examples.case
;
sample_conditions_1
;
stop_
save_
save__Heteronucl_NOE_list.Spectrometer_frequency_1H
_item_description.description
;
Operating frequency of the spectrometer used to collect the heteronuclear
NOE data reported as the 1H frequency in MHz.
;
_item.name '_Heteronucl_NOE_list.Spectrometer_frequency_1H'
_item.category_id 'Heteronucl_NOE_list'
_item.mandatory_code yes
_item_type.code 'float'
loop_
_item_examples.case
;
600 MHz
;
stop_
save_
save__Heteronucl_NOE_list.Heteronuclear_NOE_val_type
_item_description.description
;
A keyword that defines the type of value reported as the heteronuclear NOE.
;
_item.name '_Heteronucl_NOE_list.Heteronuclear_NOE_val_type'
_item.category_id 'Heteronucl_NOE_list'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
'peak height' ?
'peak integral' ?
'contour count' ?
'relative intensities' ?
na ?
stop_
loop_
_item_examples.case
;
peak height; peak integral; contour count; relative intensities
;
stop_
save_
save__Heteronucl_NOE_list.NOE_ref_val
_item_description.description
;
Value used to calibrate other NOE measurements
;
_item.name '_Heteronucl_NOE_list.NOE_ref_val'
_item.category_id 'Heteronucl_NOE_list'
_item.mandatory_code no
_item_type.code 'float'
loop_
_item_examples.case
;
20000000
;
stop_
save_
save__Heteronucl_NOE_list.NOE_ref_description
_item_description.description
;
Brief text describing the NOE ref value used and how it was derived.
;
_item.name '_Heteronucl_NOE_list.NOE_ref_description'
_item.category_id 'Heteronucl_NOE_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Heteronucl_NOE_list.Details
_item_description.description
;
Text providing additional information about the data reported.
;
_item.name '_Heteronucl_NOE_list.Details'
_item.category_id 'Heteronucl_NOE_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Heteronucl_NOE_list.Text_data_format
_item_description.description
;
The data format used to represent the heteronuclear NOE data as ASCII text
in the text block that is the value to the '_Heteronucl_NOE_list.Text_data' tag.
;
_item.name '_Heteronucl_NOE_list.Text_data_format'
_item.category_id 'Heteronucl_NOE_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Heteronucl_NOE_list.Text_data
_item_description.description
;
A set of heteronuclear NOE data formatted as ASCII text.
;
_item.name '_Heteronucl_NOE_list.Text_data'
_item.category_id 'Heteronucl_NOE_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save_Heteronucl_NOE_experiment
_category.description
;
Items in the heteronucl_NOE_experiment category provide pointers to the NMR experiments and samples used to collect the data for a set of reported heteronuclear NOE values.
;
_category.id 'Heteronucl_NOE_experiment'
loop_
_category_key.name
'_Heteronucl_NOE_experiment.Experiment_ID'
'_Heteronucl_NOE_experiment.Entry_ID'
'_Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'heteronucl_NOEs'
stop_
save_
save__Heteronucl_NOE_experiment.Experiment_ID
_item_description.description
;
Pointer to '_Experiment.ID'
;
_item.name '_Heteronucl_NOE_experiment.Experiment_ID'
_item.category_id 'Heteronucl_NOE_experiment'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
5
;
stop_
save_
save__Heteronucl_NOE_experiment.Experiment_name
_item_description.description
;
Pointer to a saveframe of the category 'NMR_spectrometer_expt'
;
_item.name '_Heteronucl_NOE_experiment.Experiment_name'
_item.category_id 'Heteronucl_NOE_experiment'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
1H-15N heteronuclear NOE
;
stop_
save_
save__Heteronucl_NOE_experiment.Sample_ID
_item_description.description
;
Pointer to '_Sample.ID'
;
_item.name '_Heteronucl_NOE_experiment.Sample_ID'
_item.category_id 'Heteronucl_NOE_experiment'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
2
;
stop_
save_
save__Heteronucl_NOE_experiment.Sample_label
_item_description.description
;
Pointer to a saveframe of the category 'sample'
;
_item.name '_Heteronucl_NOE_experiment.Sample_label'
_item.category_id 'Heteronucl_NOE_experiment'
_item.mandatory_code no
_item_type.code 'framecode'
loop_
_item_examples.case
;
15N labeled
;
stop_
save_
save__Heteronucl_NOE_experiment.Sample_state
_item_description.description
;
Physical state of the sample either anisotropic or isotropic.
;
_item.name '_Heteronucl_NOE_experiment.Sample_state'
_item.category_id 'Heteronucl_NOE_experiment'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
isotropic ?
anisotropic ?
solid ?
stop_
loop_
_item_examples.case
;
isotropic
;
stop_
save_
save__Heteronucl_NOE_experiment.Sf_ID
_item_description.description
;
Pointer to '_Heteronucl_NOE_list.Sf_ID'
;
_item.name '_Heteronucl_NOE_experiment.Sf_ID'
_item.category_id 'Heteronucl_NOE_experiment'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Heteronucl_NOE_experiment.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Heteronucl_NOE_experiment.Entry_ID'
_item.category_id 'Heteronucl_NOE_experiment'
_item.mandatory_code yes
_item_type.code 'code'
loop_
_item_examples.case
;
3456
;
stop_
save_
save__Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID
_item_description.description
;
Pointer to '_Heteronucl_NOE_list.ID'
;
_item.name '_Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID'
_item.category_id 'Heteronucl_NOE_experiment'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save_Heteronucl_NOE_software
_category.description
;
Items in the heteronucl_NOE_software category provide pointers to the software category and methods category where descriptions of software applications and methods can be found.
;
_category.id 'Heteronucl_NOE_software'
loop_
_category_key.name
'_Heteronucl_NOE_software.Software_ID'
'_Heteronucl_NOE_software.Entry_ID'
'_Heteronucl_NOE_software.Heteronucl_NOE_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'heteronucl_NOEs'
stop_
save_
save__Heteronucl_NOE_software.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_Heteronucl_NOE_software.Software_ID'
_item.category_id 'Heteronucl_NOE_software'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
2
;
stop_
save_
save__Heteronucl_NOE_software.Software_label
_item_description.description
;
Pointer to a saveframe of the category 'software'
;
_item.name '_Heteronucl_NOE_software.Software_label'
_item.category_id 'Heteronucl_NOE_software'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Heteronucl_NOE_software.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_Heteronucl_NOE_software.Method_ID'
_item.category_id 'Heteronucl_NOE_software'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Heteronucl_NOE_software.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_Heteronucl_NOE_software.Method_label'
_item.category_id 'Heteronucl_NOE_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Heteronucl_NOE_software.Sf_ID
_item_description.description
;
Pointer to '_Heteronucl_NOE_list.Sf_ID'
;
_item.name '_Heteronucl_NOE_software.Sf_ID'
_item.category_id 'Heteronucl_NOE_software'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Heteronucl_NOE_software.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Heteronucl_NOE_software.Entry_ID'
_item.category_id 'Heteronucl_NOE_software'
_item.mandatory_code yes
_item_type.code 'code'
loop_
_item_examples.case
;
3456
;
stop_
save_
save__Heteronucl_NOE_software.Heteronucl_NOE_list_ID
_item_description.description
;
Pointer to '_Heteronucl_NOE_list.ID'
;
_item.name '_Heteronucl_NOE_software.Heteronucl_NOE_list_ID'
_item.category_id 'Heteronucl_NOE_software'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save_Heteronucl_NOE
_category.description
;
Items in the heteronucl_NOE category capture heteronuclear NOE values for pairs of nuclei.
;
_category.id 'Heteronucl_NOE'
loop_
_category_key.name
'_Heteronucl_NOE.ID'
'_Heteronucl_NOE.Entry_ID'
'_Heteronucl_NOE.Heteronucl_NOE_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'heteronucl_NOEs'
stop_
save_
save__Heteronucl_NOE.ID
_item_description.description
;
Unique identifier for the reported heteronuclear NOE value in this set
of heteronuclear NOE values.
;
_item.name '_Heteronucl_NOE.ID'
_item.category_id 'Heteronucl_NOE'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Heteronucl_NOE.Assembly_atom_ID_1
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Heteronucl_NOE.Assembly_atom_ID_1'
_item.category_id 'Heteronucl_NOE'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
264
;
stop_
save_
save__Heteronucl_NOE.Entity_assembly_ID_1
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Heteronucl_NOE.Entity_assembly_ID_1'
_item.category_id 'Heteronucl_NOE'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Heteronucl_NOE.Entity_ID_1
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Heteronucl_NOE.Entity_ID_1'
_item.category_id 'Heteronucl_NOE'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Heteronucl_NOE.Comp_index_ID_1
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Heteronucl_NOE.Comp_index_ID_1'
_item.category_id 'Heteronucl_NOE'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
5
;
stop_
save_
save__Heteronucl_NOE.Seq_ID_1
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Heteronucl_NOE.Seq_ID_1'
_item.category_id 'Heteronucl_NOE'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
5
;
stop_
save_
save__Heteronucl_NOE.Comp_ID_1
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Heteronucl_NOE.Comp_ID_1'
_item.category_id 'Heteronucl_NOE'
_item.mandatory_code yes
_item_type.code 'code'
loop_
_item_examples.case
;
LYS
;
stop_
save_
save__Heteronucl_NOE.Atom_ID_1
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Heteronucl_NOE.Atom_ID_1'
_item.category_id 'Heteronucl_NOE'
_item.mandatory_code yes
_item_type.code 'atcode'
loop_
_item_examples.case
;
N
;
stop_
save_
save__Heteronucl_NOE.Atom_type_1
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_Heteronucl_NOE.Atom_type_1'
_item.category_id 'Heteronucl_NOE'
_item.mandatory_code yes
_item_type.code 'code'
loop_
_item_examples.case
;
N
;
stop_
save_
save__Heteronucl_NOE.Atom_isotope_number_1
_item_description.description
;
The mass number for the chemical element defined by the tag '_Atom_type'
or any of its related tags.
;
_item.name '_Heteronucl_NOE.Atom_isotope_number_1'
_item.category_id 'Heteronucl_NOE'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Heteronucl_NOE.Assembly_atom_ID_2
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Heteronucl_NOE.Assembly_atom_ID_2'
_item.category_id 'Heteronucl_NOE'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
265
;
stop_
save_
save__Heteronucl_NOE.Entity_assembly_ID_2
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Heteronucl_NOE.Entity_assembly_ID_2'
_item.category_id 'Heteronucl_NOE'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Heteronucl_NOE.Entity_ID_2
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Heteronucl_NOE.Entity_ID_2'
_item.category_id 'Heteronucl_NOE'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Heteronucl_NOE.Comp_index_ID_2
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Heteronucl_NOE.Comp_index_ID_2'
_item.category_id 'Heteronucl_NOE'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
5
;
stop_
save_
save__Heteronucl_NOE.Seq_ID_2
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Heteronucl_NOE.Seq_ID_2'
_item.category_id 'Heteronucl_NOE'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
5
;
stop_
save_
save__Heteronucl_NOE.Comp_ID_2
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Heteronucl_NOE.Comp_ID_2'
_item.category_id 'Heteronucl_NOE'
_item.mandatory_code yes
_item_type.code 'code'
loop_
_item_examples.case
;
LYS
;
stop_
save_
save__Heteronucl_NOE.Atom_ID_2
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Heteronucl_NOE.Atom_ID_2'
_item.category_id 'Heteronucl_NOE'
_item.mandatory_code yes
_item_type.code 'atcode'
loop_
_item_examples.case
;
H
;
stop_
save_
save__Heteronucl_NOE.Atom_type_2
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_Heteronucl_NOE.Atom_type_2'
_item.category_id 'Heteronucl_NOE'
_item.mandatory_code yes
_item_type.code 'code'
loop_
_item_examples.case
;
H
;
stop_
save_
save__Heteronucl_NOE.Atom_isotope_number_2
_item_description.description
;
The mass number for the chemical element defined by the tag '_Atom_type'
or any of its related tags.
;
_item.name '_Heteronucl_NOE.Atom_isotope_number_2'
_item.category_id 'Heteronucl_NOE'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Heteronucl_NOE.Val
_item_description.description
;
Heteronuclear NOE value
;
_item.name '_Heteronucl_NOE.Val'
_item.category_id 'Heteronucl_NOE'
_item.mandatory_code yes
_item_type.code 'float'
save_
save__Heteronucl_NOE.Val_err
_item_description.description
;
Estimated error in the heteronuclear NOE value
;
_item.name '_Heteronucl_NOE.Val_err'
_item.category_id 'Heteronucl_NOE'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Heteronucl_NOE.Resonance_ID_1
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_Heteronucl_NOE.Resonance_ID_1'
_item.category_id 'Heteronucl_NOE'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Heteronucl_NOE.Resonance_ID_2
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_Heteronucl_NOE.Resonance_ID_2'
_item.category_id 'Heteronucl_NOE'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Heteronucl_NOE.Auth_entity_assembly_ID_1
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_Heteronucl_NOE.Auth_entity_assembly_ID_1'
_item.category_id 'Heteronucl_NOE'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Heteronucl_NOE.Auth_seq_ID_1
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Heteronucl_NOE.Auth_seq_ID_1'
_item.category_id 'Heteronucl_NOE'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
265
;
stop_
save_
save__Heteronucl_NOE.Auth_comp_ID_1
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Heteronucl_NOE.Auth_comp_ID_1'
_item.category_id 'Heteronucl_NOE'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
LYS
;
stop_
save_
save__Heteronucl_NOE.Auth_atom_ID_1
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Heteronucl_NOE.Auth_atom_ID_1'
_item.category_id 'Heteronucl_NOE'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
N
;
stop_
save_
save__Heteronucl_NOE.Auth_entity_assembly_ID_2
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_Heteronucl_NOE.Auth_entity_assembly_ID_2'
_item.category_id 'Heteronucl_NOE'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Heteronucl_NOE.Auth_seq_ID_2
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Heteronucl_NOE.Auth_seq_ID_2'
_item.category_id 'Heteronucl_NOE'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
265
;
stop_
save_
save__Heteronucl_NOE.Auth_comp_ID_2
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Heteronucl_NOE.Auth_comp_ID_2'
_item.category_id 'Heteronucl_NOE'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
LYS
;
stop_
save_
save__Heteronucl_NOE.Auth_atom_ID_2
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Heteronucl_NOE.Auth_atom_ID_2'
_item.category_id 'Heteronucl_NOE'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HN
;
stop_
save_
save__Heteronucl_NOE.Sf_ID
_item_description.description
;
Pointer to '_Heteronucl_NOE_list.Sf_ID'
;
_item.name '_Heteronucl_NOE.Sf_ID'
_item.category_id 'Heteronucl_NOE'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Heteronucl_NOE.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Heteronucl_NOE.Entry_ID'
_item.category_id 'Heteronucl_NOE'
_item.mandatory_code yes
_item_type.code 'code'
loop_
_item_examples.case
;
3456
;
stop_
save_
save__Heteronucl_NOE.Heteronucl_NOE_list_ID
_item_description.description
;
Pointer to '_Heteronucl_NOE_list.ID'
;
_item.name '_Heteronucl_NOE.Heteronucl_NOE_list_ID'
_item.category_id 'Heteronucl_NOE'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save_Theoretical_heteronucl_NOE_list
_category.description
;
Items in the theoretical_heteronucl_NOE_list category provide information about a list of reported theoretical heteronuclear NOE values.
;
_category.id 'Theoretical_heteronucl_NOE_list'
loop_
_category_key.name
'_Theoretical_heteronucl_NOE_list.Entry_ID'
'_Theoretical_heteronucl_NOE_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'theoretical_heteronucl_NOEs'
stop_
save_
save__Theoretical_heteronucl_NOE_list.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_Theoretical_heteronucl_NOE_list.Sf_category'
_item.category_id 'Theoretical_heteronucl_NOE_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Theoretical_heteronucl_NOE_list.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_Theoretical_heteronucl_NOE_list.Sf_framecode'
_item.category_id 'Theoretical_heteronucl_NOE_list'
_item.mandatory_code yes
_item_type.code 'framecode'
_item_default.value 'heteronuclear_noe_list_1'
save_
save__Theoretical_heteronucl_NOE_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Theoretical_heteronucl_NOE_list.Entry_ID'
_item.category_id 'Theoretical_heteronucl_NOE_list'
_item.mandatory_code yes
_item_type.code 'code'
loop_
_item_examples.case
;
3456
;
stop_
save_
save__Theoretical_heteronucl_NOE_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Theoretical_heteronucl_NOE_list.Sf_ID' 'Theoretical_heteronucl_NOE_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Theoretical_heteronucl_NOE_list.ID
_item_description.description
;
An integer value that uniquely identifies this saveframe of theoretical
heteronuclear NOE data from other saveframes of this category in an entry.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Theoretical_heteronucl_NOE_list.ID' 'Theoretical_heteronucl_NOE_list' yes
'_Theoretical_heteronucl_NOE_experiment.Theoretical_heteronucl_NOE_list_ID' 'Theoretical_heteronucl_NOE_experiment' yes
'_Theoretical_heteronucl_NOE_software.Theoretical_heteronucl_NOE_list_ID' 'Theoretical_heteronucl_NOE_software' yes
'_Theoretical_heteronucl_NOE.Theoretical_heteronucl_NOE_list_ID' 'Theoretical_heteronucl_NOE' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Theoretical_heteronucl_NOE_experiment.Theoretical_heteronucl_NOE_list_ID' '_Theoretical_heteronucl_NOE_list.ID'
'_Theoretical_heteronucl_NOE_software.Theoretical_heteronucl_NOE_list_ID' '_Theoretical_heteronucl_NOE_list.ID'
'_Theoretical_heteronucl_NOE.Theoretical_heteronucl_NOE_list_ID' '_Theoretical_heteronucl_NOE_list.ID'
stop_
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Theoretical_heteronucl_NOE_list.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Theoretical_heteronucl_NOE_list.Name'
_item.category_id 'Theoretical_heteronucl_NOE_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Theoretical_heteronucl_NOE_list.Data_file_name
_item_description.description
;
The name of the file submitted with this depostion that contains the quantitative
data for this saveframe.
;
_item.name '_Theoretical_heteronucl_NOE_list.Data_file_name'
_item.category_id 'Theoretical_heteronucl_NOE_list'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
HN_hetnoe.tbl
;
stop_
save_
save__Theoretical_heteronucl_NOE_list.Sample_condition_list_ID
_item_description.description
;
Pointer to '_Sample_condition_list.ID'
;
_item.name '_Theoretical_heteronucl_NOE_list.Sample_condition_list_ID'
_item.category_id 'Theoretical_heteronucl_NOE_list'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Theoretical_heteronucl_NOE_list.Sample_condition_list_label
_item_description.description
;
Pointer to a saveframe of the category 'sample conditions'
;
_item.name '_Theoretical_heteronucl_NOE_list.Sample_condition_list_label'
_item.category_id 'Theoretical_heteronucl_NOE_list'
_item.mandatory_code yes
_item_type.code 'framecode'
loop_
_item_examples.case
;
sample_conditions_1
;
stop_
save_
save__Theoretical_heteronucl_NOE_list.Spectrometer_frequency_1H
_item_description.description
;
Operating frequency of the spectrometer used to collect the theoretical
heteronuclear NOE data reported as the 1H frequency in MHz.
;
_item.name '_Theoretical_heteronucl_NOE_list.Spectrometer_frequency_1H'
_item.category_id 'Theoretical_heteronucl_NOE_list'
_item.mandatory_code yes
_item_type.code 'float'
loop_
_item_examples.case
;
600 MHz
;
stop_
save_
save__Theoretical_heteronucl_NOE_list.Heteronuclear_NOE_val_type
_item_description.description
;
A keyword that defines the type of value reported as the theoretical heteronuclear
NOE.
;
_item.name '_Theoretical_heteronucl_NOE_list.Heteronuclear_NOE_val_type'
_item.category_id 'Theoretical_heteronucl_NOE_list'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
'peak height' ?
'peak integral' ?
'contour count' ?
'relative intensities' ?
na ?
stop_
loop_
_item_examples.case
;
peak height; peak integral; contour count; relative intensities
;
stop_
save_
save__Theoretical_heteronucl_NOE_list.NOE_ref_val
_item_description.description
;
Value used to calibrate other NOE measurements
;
_item.name '_Theoretical_heteronucl_NOE_list.NOE_ref_val'
_item.category_id 'Theoretical_heteronucl_NOE_list'
_item.mandatory_code no
_item_type.code 'float'
loop_
_item_examples.case
;
20000000
;
stop_
save_
save__Theoretical_heteronucl_NOE_list.NOE_ref_description
_item_description.description
;
Brief text describing the NOE ref value used and how it was derived.
;
_item.name '_Theoretical_heteronucl_NOE_list.NOE_ref_description'
_item.category_id 'Theoretical_heteronucl_NOE_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Theoretical_heteronucl_NOE_list.Details
_item_description.description
;
Text providing additional information about the data reported.
;
_item.name '_Theoretical_heteronucl_NOE_list.Details'
_item.category_id 'Theoretical_heteronucl_NOE_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Theoretical_heteronucl_NOE_list.Text_data_format
_item_description.description
;
The data format used to represent the theoretical heteronuclear NOE data
as ASCII text in the text block that is the value to the '_Theoretical_heteronucl_NOE_list.Text_data'
tag.
;
_item.name '_Theoretical_heteronucl_NOE_list.Text_data_format'
_item.category_id 'Theoretical_heteronucl_NOE_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Theoretical_heteronucl_NOE_list.Text_data
_item_description.description
;
A set of theoretical heteronuclear NOE data formatted as ASCII text.
;
_item.name '_Theoretical_heteronucl_NOE_list.Text_data'
_item.category_id 'Theoretical_heteronucl_NOE_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save_Theoretical_heteronucl_NOE_experiment
_category.description
;
Items in the theoretical_heteronucl_NOE_experiment category may provide pointers to NMR experiments and samples modeled to generate the data for a set of reported theoretical heteronuclear NOE values.
;
_category.id 'Theoretical_heteronucl_NOE_experiment'
loop_
_category_key.name
'_Theoretical_heteronucl_NOE_experiment.Experiment_ID'
'_Theoretical_heteronucl_NOE_experiment.Entry_ID'
'_Theoretical_heteronucl_NOE_experiment.Theoretical_heteronucl_NOE_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'theoretical_heteronucl_NOEs'
stop_
save_
save__Theoretical_heteronucl_NOE_experiment.Experiment_ID
_item_description.description
;
Pointer to '_Experiment.ID'
;
_item.name '_Theoretical_heteronucl_NOE_experiment.Experiment_ID'
_item.category_id 'Theoretical_heteronucl_NOE_experiment'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
5
;
stop_
save_
save__Theoretical_heteronucl_NOE_experiment.Experiment_name
_item_description.description
;
Pointer to a saveframe of the category 'NMR_spectrometer_expt'
;
_item.name '_Theoretical_heteronucl_NOE_experiment.Experiment_name'
_item.category_id 'Theoretical_heteronucl_NOE_experiment'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
1H-15N heteronuclear NOE
;
stop_
save_
save__Theoretical_heteronucl_NOE_experiment.Sample_ID
_item_description.description
;
Pointer to '_Sample.ID'
;
_item.name '_Theoretical_heteronucl_NOE_experiment.Sample_ID'
_item.category_id 'Theoretical_heteronucl_NOE_experiment'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
2
;
stop_
save_
save__Theoretical_heteronucl_NOE_experiment.Sample_label
_item_description.description
;
Pointer to a saveframe of the category 'sample'
;
_item.name '_Theoretical_heteronucl_NOE_experiment.Sample_label'
_item.category_id 'Theoretical_heteronucl_NOE_experiment'
_item.mandatory_code no
_item_type.code 'framecode'
loop_
_item_examples.case
;
15N labeled
;
stop_
save_
save__Theoretical_heteronucl_NOE_experiment.Sample_state
_item_description.description
;
Physical state of the sample either anisotropic or isotropic.
;
_item.name '_Theoretical_heteronucl_NOE_experiment.Sample_state'
_item.category_id 'Theoretical_heteronucl_NOE_experiment'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
isotropic ?
anisotropic ?
solid ?
stop_
loop_
_item_examples.case
;
isotropic
;
stop_
save_
save__Theoretical_heteronucl_NOE_experiment.Sf_ID
_item_description.description
;
Pointer to '_Theoretical_heteronucl_NOE_list.Sf_ID'
;
_item.name '_Theoretical_heteronucl_NOE_experiment.Sf_ID'
_item.category_id 'Theoretical_heteronucl_NOE_experiment'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Theoretical_heteronucl_NOE_experiment.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Theoretical_heteronucl_NOE_experiment.Entry_ID'
_item.category_id 'Theoretical_heteronucl_NOE_experiment'
_item.mandatory_code yes
_item_type.code 'code'
loop_
_item_examples.case
;
3456
;
stop_
save_
save__Theoretical_heteronucl_NOE_experiment.Theoretical_heteronucl_NOE_list_ID
_item_description.description
;
Pointer to '_Theoretical_heteronucl_NOE_list.ID'
;
_item.name '_Theoretical_heteronucl_NOE_experiment.Theoretical_heteronucl_NOE_list_ID'
_item.category_id 'Theoretical_heteronucl_NOE_experiment'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save_Theoretical_heteronucl_NOE_software
_category.description
;
Items in the theoretical_heteronucl_NOE_software category provide pointers to the software category and methods category where descriptions of software applications and methods used to generate the theoretical heteronuclear NOE values can be found.
;
_category.id 'Theoretical_heteronucl_NOE_software'
loop_
_category_key.name
'_Theoretical_heteronucl_NOE_software.Software_ID'
'_Theoretical_heteronucl_NOE_software.Entry_ID'
'_Theoretical_heteronucl_NOE_software.Theoretical_heteronucl_NOE_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'theoretical_heteronucl_NOEs'
stop_
save_
save__Theoretical_heteronucl_NOE_software.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_Theoretical_heteronucl_NOE_software.Software_ID'
_item.category_id 'Theoretical_heteronucl_NOE_software'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
2
;
stop_
save_
save__Theoretical_heteronucl_NOE_software.Software_label
_item_description.description
;
Pointer to a saveframe of the category 'software'
;
_item.name '_Theoretical_heteronucl_NOE_software.Software_label'
_item.category_id 'Theoretical_heteronucl_NOE_software'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Theoretical_heteronucl_NOE_software.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_Theoretical_heteronucl_NOE_software.Method_ID'
_item.category_id 'Theoretical_heteronucl_NOE_software'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Theoretical_heteronucl_NOE_software.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_Theoretical_heteronucl_NOE_software.Method_label'
_item.category_id 'Theoretical_heteronucl_NOE_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Theoretical_heteronucl_NOE_software.Sf_ID
_item_description.description
;
Pointer to '_Theoretical_heteronucl_NOE_list.Sf_ID'
;
_item.name '_Theoretical_heteronucl_NOE_software.Sf_ID'
_item.category_id 'Theoretical_heteronucl_NOE_software'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Theoretical_heteronucl_NOE_software.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Theoretical_heteronucl_NOE_software.Entry_ID'
_item.category_id 'Theoretical_heteronucl_NOE_software'
_item.mandatory_code yes
_item_type.code 'code'
loop_
_item_examples.case
;
3456
;
stop_
save_
save__Theoretical_heteronucl_NOE_software.Theoretical_heteronucl_NOE_list_ID
_item_description.description
;
Pointer to '_Theoretical_heteronucl_NOE_list.ID'
;
_item.name '_Theoretical_heteronucl_NOE_software.Theoretical_heteronucl_NOE_list_ID'
_item.category_id 'Theoretical_heteronucl_NOE_software'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save_Theoretical_heteronucl_NOE
_category.description
;
Items in the theoretical_heteronucl_NOE category capture theoretical heteronuclear NOE values for pairs of nuclei.
;
_category.id 'Theoretical_heteronucl_NOE'
loop_
_category_key.name
'_Theoretical_heteronucl_NOE.ID'
'_Theoretical_heteronucl_NOE.Entry_ID'
'_Theoretical_heteronucl_NOE.Theoretical_heteronucl_NOE_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'theoretical_heteronucl_NOEs'
stop_
save_
save__Theoretical_heteronucl_NOE.ID
_item_description.description
;
Unique identifier for the reported theoretical heteronuclear NOE value
in this set of theoretical heteronuclear NOE values.
;
_item.name '_Theoretical_heteronucl_NOE.ID'
_item.category_id 'Theoretical_heteronucl_NOE'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Theoretical_heteronucl_NOE.Assembly_atom_ID_1
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Theoretical_heteronucl_NOE.Assembly_atom_ID_1'
_item.category_id 'Theoretical_heteronucl_NOE'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
264
;
stop_
save_
save__Theoretical_heteronucl_NOE.Entity_assembly_ID_1
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Theoretical_heteronucl_NOE.Entity_assembly_ID_1'
_item.category_id 'Theoretical_heteronucl_NOE'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Theoretical_heteronucl_NOE.Entity_ID_1
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Theoretical_heteronucl_NOE.Entity_ID_1'
_item.category_id 'Theoretical_heteronucl_NOE'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Theoretical_heteronucl_NOE.Comp_index_ID_1
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Theoretical_heteronucl_NOE.Comp_index_ID_1'
_item.category_id 'Theoretical_heteronucl_NOE'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
5
;
stop_
save_
save__Theoretical_heteronucl_NOE.Seq_ID_1
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Theoretical_heteronucl_NOE.Seq_ID_1'
_item.category_id 'Theoretical_heteronucl_NOE'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
5
;
stop_
save_
save__Theoretical_heteronucl_NOE.Comp_ID_1
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Theoretical_heteronucl_NOE.Comp_ID_1'
_item.category_id 'Theoretical_heteronucl_NOE'
_item.mandatory_code yes
_item_type.code 'code'
loop_
_item_examples.case
;
LYS
;
stop_
save_
save__Theoretical_heteronucl_NOE.Atom_ID_1
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Theoretical_heteronucl_NOE.Atom_ID_1'
_item.category_id 'Theoretical_heteronucl_NOE'
_item.mandatory_code yes
_item_type.code 'atcode'
loop_
_item_examples.case
;
N
;
stop_
save_
save__Theoretical_heteronucl_NOE.Atom_type_1
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_Theoretical_heteronucl_NOE.Atom_type_1'
_item.category_id 'Theoretical_heteronucl_NOE'
_item.mandatory_code yes
_item_type.code 'code'
loop_
_item_examples.case
;
N
;
stop_
save_
save__Theoretical_heteronucl_NOE.Atom_isotope_number_1
_item_description.description
;
The mass number for the chemical element defined by the tag '_Atom_type'
or any of its related tags.
;
_item.name '_Theoretical_heteronucl_NOE.Atom_isotope_number_1'
_item.category_id 'Theoretical_heteronucl_NOE'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_heteronucl_NOE.Assembly_atom_ID_2
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Theoretical_heteronucl_NOE.Assembly_atom_ID_2'
_item.category_id 'Theoretical_heteronucl_NOE'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
265
;
stop_
save_
save__Theoretical_heteronucl_NOE.Entity_assembly_ID_2
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Theoretical_heteronucl_NOE.Entity_assembly_ID_2'
_item.category_id 'Theoretical_heteronucl_NOE'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Theoretical_heteronucl_NOE.Entity_ID_2
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Theoretical_heteronucl_NOE.Entity_ID_2'
_item.category_id 'Theoretical_heteronucl_NOE'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Theoretical_heteronucl_NOE.Comp_index_ID_2
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Theoretical_heteronucl_NOE.Comp_index_ID_2'
_item.category_id 'Theoretical_heteronucl_NOE'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
5
;
stop_
save_
save__Theoretical_heteronucl_NOE.Seq_ID_2
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Theoretical_heteronucl_NOE.Seq_ID_2'
_item.category_id 'Theoretical_heteronucl_NOE'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
5
;
stop_
save_
save__Theoretical_heteronucl_NOE.Comp_ID_2
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Theoretical_heteronucl_NOE.Comp_ID_2'
_item.category_id 'Theoretical_heteronucl_NOE'
_item.mandatory_code yes
_item_type.code 'code'
loop_
_item_examples.case
;
LYS
;
stop_
save_
save__Theoretical_heteronucl_NOE.Atom_ID_2
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Theoretical_heteronucl_NOE.Atom_ID_2'
_item.category_id 'Theoretical_heteronucl_NOE'
_item.mandatory_code yes
_item_type.code 'atcode'
loop_
_item_examples.case
;
H
;
stop_
save_
save__Theoretical_heteronucl_NOE.Atom_type_2
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_Theoretical_heteronucl_NOE.Atom_type_2'
_item.category_id 'Theoretical_heteronucl_NOE'
_item.mandatory_code yes
_item_type.code 'code'
loop_
_item_examples.case
;
H
;
stop_
save_
save__Theoretical_heteronucl_NOE.Atom_isotope_number_2
_item_description.description
;
The mass number for the chemical element defined by the tag '_Atom_type'
or any of its related tags.
;
_item.name '_Theoretical_heteronucl_NOE.Atom_isotope_number_2'
_item.category_id 'Theoretical_heteronucl_NOE'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_heteronucl_NOE.Val
_item_description.description
;
Theoretical heteronuclear NOE value
;
_item.name '_Theoretical_heteronucl_NOE.Val'
_item.category_id 'Theoretical_heteronucl_NOE'
_item.mandatory_code yes
_item_type.code 'float'
save_
save__Theoretical_heteronucl_NOE.Val_err
_item_description.description
;
Estimated error in the theoretical heteronuclear NOE value
;
_item.name '_Theoretical_heteronucl_NOE.Val_err'
_item.category_id 'Theoretical_heteronucl_NOE'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Theoretical_heteronucl_NOE.Resonance_ID_1
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_Theoretical_heteronucl_NOE.Resonance_ID_1'
_item.category_id 'Theoretical_heteronucl_NOE'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_heteronucl_NOE.Resonance_ID_2
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_Theoretical_heteronucl_NOE.Resonance_ID_2'
_item.category_id 'Theoretical_heteronucl_NOE'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_heteronucl_NOE.Auth_entity_assembly_ID_1
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_Theoretical_heteronucl_NOE.Auth_entity_assembly_ID_1'
_item.category_id 'Theoretical_heteronucl_NOE'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Theoretical_heteronucl_NOE.Auth_seq_ID_1
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Theoretical_heteronucl_NOE.Auth_seq_ID_1'
_item.category_id 'Theoretical_heteronucl_NOE'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
265
;
stop_
save_
save__Theoretical_heteronucl_NOE.Auth_comp_ID_1
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Theoretical_heteronucl_NOE.Auth_comp_ID_1'
_item.category_id 'Theoretical_heteronucl_NOE'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
LYS
;
stop_
save_
save__Theoretical_heteronucl_NOE.Auth_atom_ID_1
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Theoretical_heteronucl_NOE.Auth_atom_ID_1'
_item.category_id 'Theoretical_heteronucl_NOE'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
N
;
stop_
save_
save__Theoretical_heteronucl_NOE.Auth_entity_assembly_ID_2
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_Theoretical_heteronucl_NOE.Auth_entity_assembly_ID_2'
_item.category_id 'Theoretical_heteronucl_NOE'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Theoretical_heteronucl_NOE.Auth_seq_ID_2
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Theoretical_heteronucl_NOE.Auth_seq_ID_2'
_item.category_id 'Theoretical_heteronucl_NOE'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
265
;
stop_
save_
save__Theoretical_heteronucl_NOE.Auth_comp_ID_2
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Theoretical_heteronucl_NOE.Auth_comp_ID_2'
_item.category_id 'Theoretical_heteronucl_NOE'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
LYS
;
stop_
save_
save__Theoretical_heteronucl_NOE.Auth_atom_ID_2
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Theoretical_heteronucl_NOE.Auth_atom_ID_2'
_item.category_id 'Theoretical_heteronucl_NOE'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HN
;
stop_
save_
save__Theoretical_heteronucl_NOE.Sf_ID
_item_description.description
;
Pointer to '_Theoretical_heteronucl_NOE_list.Sf_ID'
;
_item.name '_Theoretical_heteronucl_NOE.Sf_ID'
_item.category_id 'Theoretical_heteronucl_NOE'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Theoretical_heteronucl_NOE.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Theoretical_heteronucl_NOE.Entry_ID'
_item.category_id 'Theoretical_heteronucl_NOE'
_item.mandatory_code yes
_item_type.code 'code'
loop_
_item_examples.case
;
3456
;
stop_
save_
save__Theoretical_heteronucl_NOE.Theoretical_heteronucl_NOE_list_ID
_item_description.description
;
Pointer to '_Theoretical_heteronucl_NOE_list.ID'
;
_item.name '_Theoretical_heteronucl_NOE.Theoretical_heteronucl_NOE_list_ID'
_item.category_id 'Theoretical_heteronucl_NOE'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save_Heteronucl_T1_list
_category.description
;
Items in the heteronucl_T1_list category provide information about a list of reported heteronuclear T1 relaxation values.
;
_category.id 'Heteronucl_T1_list'
loop_
_category_key.name
'_Heteronucl_T1_list.Entry_ID'
'_Heteronucl_T1_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'heteronucl_T1_relaxation'
stop_
save_
save__Heteronucl_T1_list.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_Heteronucl_T1_list.Sf_category'
_item.category_id 'Heteronucl_T1_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Heteronucl_T1_list.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_Heteronucl_T1_list.Sf_framecode'
_item.category_id 'Heteronucl_T1_list'
_item.mandatory_code yes
_item_type.code 'framecode'
_item_default.value 'heteronuclear_T1_list_1'
save_
save__Heteronucl_T1_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Heteronucl_T1_list.Entry_ID'
_item.category_id 'Heteronucl_T1_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Heteronucl_T1_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Heteronucl_T1_list.Sf_ID' 'Heteronucl_T1_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Heteronucl_T1_list.ID
_item_description.description
;
An integer value that uniquely identifies this saveframe of heteronuclear
T1 data from other saveframes of this category in an entry.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Heteronucl_T1_list.ID' 'Heteronucl_T1_list' yes
'_Heteronucl_T1_experiment.Heteronucl_T1_list_ID' 'Heteronucl_T1_experiment' yes
'_Heteronucl_T1_software.Heteronucl_T1_list_ID' 'Heteronucl_T1_software' yes
'_T1.Heteronucl_T1_list_ID' 'T1' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Heteronucl_T1_experiment.Heteronucl_T1_list_ID' '_Heteronucl_T1_list.ID'
'_Heteronucl_T1_software.Heteronucl_T1_list_ID' '_Heteronucl_T1_list.ID'
'_T1.Heteronucl_T1_list_ID' '_Heteronucl_T1_list.ID'
stop_
_item_type.code 'int'
save_
save__Heteronucl_T1_list.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Heteronucl_T1_list.Name'
_item.category_id 'Heteronucl_T1_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Heteronucl_T1_list.Data_file_name
_item_description.description
;
The name of the file submitted with this depostion that contains the quantitative
data for this saveframe.
;
_item.name '_Heteronucl_T1_list.Data_file_name'
_item.category_id 'Heteronucl_T1_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Heteronucl_T1_list.Sample_condition_list_ID
_item_description.description
;
Pointer to '_Sample_condition_list.ID'
;
_item.name '_Heteronucl_T1_list.Sample_condition_list_ID'
_item.category_id 'Heteronucl_T1_list'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Heteronucl_T1_list.Sample_condition_list_label
_item_description.description
;
The label for the set of experimental sample conditions used to collect
the data for determination of the heteronuclear T1 relaxation values.
;
_item.name '_Heteronucl_T1_list.Sample_condition_list_label'
_item.category_id 'Heteronucl_T1_list'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Heteronucl_T1_list.Spectrometer_frequency_1H
_item_description.description
;
The operating proton frequency in MHz of the NMR spectrometer used to collect
the data.
;
_item.name '_Heteronucl_T1_list.Spectrometer_frequency_1H'
_item.category_id 'Heteronucl_T1_list'
_item.mandatory_code yes
_item_type.code 'float'
loop_
_item_examples.case
;
600.1283731
;
stop_
save_
save__Heteronucl_T1_list.T1_coherence_type
_item_description.description
;
A code describing the nuclei involved in the measured T1 coherence.
;
_item.name '_Heteronucl_T1_list.T1_coherence_type'
_item.category_id 'Heteronucl_T1_list'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
Iz 'zero quantum, longitudinal'
Sz 'zero quantum, longitudinal'
stop_
loop_
_item_examples.case
;
Iz;Sz
;
stop_
save_
save__Heteronucl_T1_list.T1_val_units
_item_description.description
;
The units used for the reported T1 relaxation values. This will define
the form of the reported data as either time or rate.
;
_item.name '_Heteronucl_T1_list.T1_val_units'
_item.category_id 'Heteronucl_T1_list'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'code'
loop_
_item_enumeration.value
_item_enumeration.detail
s ?
s-1 ?
ms ?
ms-1 ?
stop_
loop_
_item_examples.case
;
s; s-1; ms
;
stop_
save_
save__Heteronucl_T1_list.Details
_item_description.description
;
Text describing the reported heteronuclear T1 relaxation data.
;
_item.name '_Heteronucl_T1_list.Details'
_item.category_id 'Heteronucl_T1_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Heteronucl_T1_list.Text_data_format
_item_description.description
;
The data format used to represent the heteronuclear T1 relaxation data
as ASCII text in the text block that is the value to the '_Heteronucl_T1_list.Text_data'
tag.
;
_item.name '_Heteronucl_T1_list.Text_data_format'
_item.category_id 'Heteronucl_T1_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Heteronucl_T1_list.Text_data
_item_description.description
;
A set of heteronuclear T1 relaxation data formatted as ASCII text.
;
_item.name '_Heteronucl_T1_list.Text_data'
_item.category_id 'Heteronucl_T1_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save_Heteronucl_T1_experiment
_category.description
;
Items in the heteronucl_T1_experiment category provide pointers to the NMR experiments and samples used to collect the data for a set of reported heteronuclear T1 values.
;
_category.id 'Heteronucl_T1_experiment'
loop_
_category_key.name
'_Heteronucl_T1_experiment.Experiment_ID'
'_Heteronucl_T1_experiment.Entry_ID'
'_Heteronucl_T1_experiment.Heteronucl_T1_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'heteronucl_T1_relaxation'
stop_
save_
save__Heteronucl_T1_experiment.Experiment_ID
_item_description.description
;
Pointer to '_Experiment.ID'
;
_item.name '_Heteronucl_T1_experiment.Experiment_ID'
_item.category_id 'Heteronucl_T1_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Heteronucl_T1_experiment.Experiment_name
_item_description.description
;
Pointer to a saveframe of the category 'NMR_spectrometer_expt'
;
_item.name '_Heteronucl_T1_experiment.Experiment_name'
_item.category_id 'Heteronucl_T1_experiment'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Heteronucl_T1_experiment.Sample_ID
_item_description.description
;
Pointer to '_Sample.ID'
;
_item.name '_Heteronucl_T1_experiment.Sample_ID'
_item.category_id 'Heteronucl_T1_experiment'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Heteronucl_T1_experiment.Sample_label
_item_description.description
;
Pointer to a saveframe of the category 'sample'
;
_item.name '_Heteronucl_T1_experiment.Sample_label'
_item.category_id 'Heteronucl_T1_experiment'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Heteronucl_T1_experiment.Sample_state
_item_description.description
;
Physical state of the sample either anisotropic or isotropic.
;
_item.name '_Heteronucl_T1_experiment.Sample_state'
_item.category_id 'Heteronucl_T1_experiment'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
isotropic ?
anisotropic ?
solid ?
stop_
save_
save__Heteronucl_T1_experiment.Sf_ID
_item_description.description
;
Pointer to '_Heteronucl_T1_list.Sf_ID'
;
_item.name '_Heteronucl_T1_experiment.Sf_ID'
_item.category_id 'Heteronucl_T1_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Heteronucl_T1_experiment.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Heteronucl_T1_experiment.Entry_ID'
_item.category_id 'Heteronucl_T1_experiment'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Heteronucl_T1_experiment.Heteronucl_T1_list_ID
_item_description.description
;
Pointer to '_Heteronucl_T1_list.ID'
;
_item.name '_Heteronucl_T1_experiment.Heteronucl_T1_list_ID'
_item.category_id 'Heteronucl_T1_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Heteronucl_T1_software
_category.description
;
Items in the heteronucl_T1_software category provide pointers to the software category and methods category where descriptions of software applications and methods can be found.
;
_category.id 'Heteronucl_T1_software'
loop_
_category_key.name
'_Heteronucl_T1_software.Software_ID'
'_Heteronucl_T1_software.Entry_ID'
'_Heteronucl_T1_software.Heteronucl_T1_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'heteronucl_T1_relaxation'
stop_
save_
save__Heteronucl_T1_software.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_Heteronucl_T1_software.Software_ID'
_item.category_id 'Heteronucl_T1_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Heteronucl_T1_software.Software_label
_item_description.description
;
Pointer to a saveframe of the category 'software'
;
_item.name '_Heteronucl_T1_software.Software_label'
_item.category_id 'Heteronucl_T1_software'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Heteronucl_T1_software.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_Heteronucl_T1_software.Method_ID'
_item.category_id 'Heteronucl_T1_software'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Heteronucl_T1_software.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_Heteronucl_T1_software.Method_label'
_item.category_id 'Heteronucl_T1_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Heteronucl_T1_software.Sf_ID
_item_description.description
;
Pointer to '_Heteronucl_T1_list.Sf_ID'
;
_item.name '_Heteronucl_T1_software.Sf_ID'
_item.category_id 'Heteronucl_T1_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Heteronucl_T1_software.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Heteronucl_T1_software.Entry_ID'
_item.category_id 'Heteronucl_T1_software'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Heteronucl_T1_software.Heteronucl_T1_list_ID
_item_description.description
;
Pointer to '_Heteronucl_T1_list.ID'
;
_item.name '_Heteronucl_T1_software.Heteronucl_T1_list_ID'
_item.category_id 'Heteronucl_T1_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_T1
_category.description
;
Items in the T1 category capture T1 relaxation values for defined nuclei.
;
_category.id 'T1'
loop_
_category_key.name
'_T1.ID'
'_T1.Entry_ID'
'_T1.Heteronucl_T1_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'heteronucl_T1_relaxation'
stop_
save_
save__T1.ID
_item_description.description
;
Unique identifier for the observed T1 relaxation value.
;
_item.name '_T1.ID'
_item.category_id 'T1'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__T1.Assembly_atom_ID
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_T1.Assembly_atom_ID'
_item.category_id 'T1'
_item.mandatory_code no
_item_type.code 'int'
save_
save__T1.Entity_assembly_ID
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_T1.Entity_assembly_ID'
_item.category_id 'T1'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__T1.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_T1.Entity_ID'
_item.category_id 'T1'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__T1.Comp_index_ID
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_T1.Comp_index_ID'
_item.category_id 'T1'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__T1.Seq_ID
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_T1.Seq_ID'
_item.category_id 'T1'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__T1.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_T1.Comp_ID'
_item.category_id 'T1'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__T1.Atom_ID
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_T1.Atom_ID'
_item.category_id 'T1'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__T1.Atom_type
_item_description.description
;
The value for this tag is a standard IUPAC abbreviation for an element
(i.e., H, C, P, etc).
;
_item.name '_T1.Atom_type'
_item.category_id 'T1'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__T1.Atom_isotope_number
_item_description.description
;
The mass number for the chemical element defined by the tag '_Atom_type'
or any of its related tags.
;
_item.name '_T1.Atom_isotope_number'
_item.category_id 'T1'
_item.mandatory_code no
_item_type.code 'int'
save_
save__T1.Val
_item_description.description
;
The T1 relaxation value.
;
_item.name '_T1.Val'
_item.category_id 'T1'
_item.mandatory_code yes
_item_type.code 'float'
save_
save__T1.Val_err
_item_description.description
;
The estimated error in the reported T1 relaxation value.
;
_item.name '_T1.Val_err'
_item.category_id 'T1'
_item.mandatory_code no
_item_type.code 'float'
save_
save__T1.Resonance_ID
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_T1.Resonance_ID'
_item.category_id 'T1'
_item.mandatory_code no
_item_type.code 'int'
save_
save__T1.Auth_entity_assembly_ID
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_T1.Auth_entity_assembly_ID'
_item.category_id 'T1'
_item.mandatory_code no
_item_type.code 'code'
save_
save__T1.Auth_seq_ID
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_T1.Auth_seq_ID'
_item.category_id 'T1'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__T1.Auth_comp_ID
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_T1.Auth_comp_ID'
_item.category_id 'T1'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__T1.Auth_atom_ID
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_T1.Auth_atom_ID'
_item.category_id 'T1'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__T1.Sf_ID
_item_description.description
;
Pointer to '_Heteronucl_T1_list.Sf_ID'
;
_item.name '_T1.Sf_ID'
_item.category_id 'T1'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__T1.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_T1.Entry_ID'
_item.category_id 'T1'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__T1.Heteronucl_T1_list_ID
_item_description.description
;
Pointer to '_Heteronucl_T1_list.ID'
;
_item.name '_T1.Heteronucl_T1_list_ID'
_item.category_id 'T1'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Theoretical_heteronucl_T1_list
_category.description
;
Items in the theoretical_heteronucl_T1_list category provide information about a list of reported theoretical heteronuclear T1 relaxation values.
;
_category.id 'Theoretical_heteronucl_T1_list'
loop_
_category_key.name
'_Theoretical_heteronucl_T1_list.Entry_ID'
'_Theoretical_heteronucl_T1_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'theoretical_heteronucl_T1_relaxation'
stop_
save_
save__Theoretical_heteronucl_T1_list.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_Theoretical_heteronucl_T1_list.Sf_category'
_item.category_id 'Theoretical_heteronucl_T1_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Theoretical_heteronucl_T1_list.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_Theoretical_heteronucl_T1_list.Sf_framecode'
_item.category_id 'Theoretical_heteronucl_T1_list'
_item.mandatory_code yes
_item_type.code 'framecode'
_item_default.value 'heteronuclear_T1_list_1'
save_
save__Theoretical_heteronucl_T1_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Theoretical_heteronucl_T1_list.Entry_ID'
_item.category_id 'Theoretical_heteronucl_T1_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Theoretical_heteronucl_T1_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Theoretical_heteronucl_T1_list.Sf_ID' 'Theoretical_heteronucl_T1_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Theoretical_heteronucl_T1_list.ID
_item_description.description
;
An integer value that uniquely identifies this saveframe of theoretical
heteronuclear T1 data from other saveframes of this category in an entry.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Theoretical_heteronucl_T1_list.ID' 'Theoretical_heteronucl_T1_list' yes
'_Theoretical_heteronucl_T1_experiment.Theoretical_heteronucl_T1_list_ID' 'Theoretical_heteronucl_T1_experiment' yes
'_Theoretical_heteronucl_T1_software.Theoretical_heteronucl_T1_list_ID' 'Theoretical_heteronucl_T1_software' yes
'_Theoretical_T1.Theoretical_heteronucl_T1_list_ID' 'Theoretical_T1' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Theoretical_heteronucl_T1_experiment.Theoretical_heteronucl_T1_list_ID' '_Theoretical_heteronucl_T1_list.ID'
'_Theoretical_heteronucl_T1_software.Theoretical_heteronucl_T1_list_ID' '_Theoretical_heteronucl_T1_list.ID'
'_Theoretical_T1.Theoretical_heteronucl_T1_list_ID' '_Theoretical_heteronucl_T1_list.ID'
stop_
_item_type.code 'int'
save_
save__Theoretical_heteronucl_T1_list.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Theoretical_heteronucl_T1_list.Name'
_item.category_id 'Theoretical_heteronucl_T1_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Theoretical_heteronucl_T1_list.Data_file_name
_item_description.description
;
The name of the file submitted with this depostion that contains the quantitative
data for this saveframe.
;
_item.name '_Theoretical_heteronucl_T1_list.Data_file_name'
_item.category_id 'Theoretical_heteronucl_T1_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Theoretical_heteronucl_T1_list.Sample_condition_list_ID
_item_description.description
;
Pointer to '_Sample_condition_list.ID'
;
_item.name '_Theoretical_heteronucl_T1_list.Sample_condition_list_ID'
_item.category_id 'Theoretical_heteronucl_T1_list'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Theoretical_heteronucl_T1_list.Sample_condition_list_label
_item_description.description
;
The label for the set of experimental sample conditions used to collect
the data for determination of the theoretical heteronuclear T1 relaxation values.
;
_item.name '_Theoretical_heteronucl_T1_list.Sample_condition_list_label'
_item.category_id 'Theoretical_heteronucl_T1_list'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Theoretical_heteronucl_T1_list.Spectrometer_frequency_1H
_item_description.description
;
The operating proton frequency in MHz of the NMR spectrometer used to collect
the data.
;
_item.name '_Theoretical_heteronucl_T1_list.Spectrometer_frequency_1H'
_item.category_id 'Theoretical_heteronucl_T1_list'
_item.mandatory_code yes
_item_type.code 'float'
loop_
_item_examples.case
;
600.1283731
;
stop_
save_
save__Theoretical_heteronucl_T1_list.T1_coherence_type
_item_description.description
;
A code describing the nuclei involved in the measured T1 coherence.
;
_item.name '_Theoretical_heteronucl_T1_list.T1_coherence_type'
_item.category_id 'Theoretical_heteronucl_T1_list'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
Iz 'zero quantum, longitudinal'
Sz 'zero quantum, longitudinal'
stop_
loop_
_item_examples.case
;
Iz;Sz
;
stop_
save_
save__Theoretical_heteronucl_T1_list.T1_val_units
_item_description.description
;
The units used for the reported T1 relaxation values. This will define
the form of the reported data as either time or rate.
;
_item.name '_Theoretical_heteronucl_T1_list.T1_val_units'
_item.category_id 'Theoretical_heteronucl_T1_list'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'code'
loop_
_item_enumeration.value
_item_enumeration.detail
s ?
s-1 ?
ms ?
ms-1 ?
stop_
loop_
_item_examples.case
;
s; s-1; ms
;
stop_
save_
save__Theoretical_heteronucl_T1_list.Details
_item_description.description
;
Text describing the reported theoretical heteronuclear T1 relaxation data.
;
_item.name '_Theoretical_heteronucl_T1_list.Details'
_item.category_id 'Theoretical_heteronucl_T1_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Theoretical_heteronucl_T1_list.Text_data_format
_item_description.description
;
The data format used to represent the theoretical heteronuclear T1 relaxation
data as ASCII text in the text block that is the value to the '_Theoretical_heteronucl_T1_list.Text_data'
tag.
;
_item.name '_Theoretical_heteronucl_T1_list.Text_data_format'
_item.category_id 'Theoretical_heteronucl_T1_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Theoretical_heteronucl_T1_list.Text_data
_item_description.description
;
A set of theoretical heteronuclear T1 relaxation data formatted as ASCII text.
;
_item.name '_Theoretical_heteronucl_T1_list.Text_data'
_item.category_id 'Theoretical_heteronucl_T1_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save_Theoretical_heteronucl_T1_experiment
_category.description
;
Items in the theoretical_heteronucl_T1_experiment category may provide pointers to the NMR experiments and samples modeled to generate the data for a set of reported theoretical heteronuclear T1 values.
;
_category.id 'Theoretical_heteronucl_T1_experiment'
loop_
_category_key.name
'_Theoretical_heteronucl_T1_experiment.Experiment_ID'
'_Theoretical_heteronucl_T1_experiment.Entry_ID'
'_Theoretical_heteronucl_T1_experiment.Theoretical_heteronucl_T1_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'theoretical_heteronucl_T1_relaxation'
stop_
save_
save__Theoretical_heteronucl_T1_experiment.Experiment_ID
_item_description.description
;
Pointer to '_Experiment.ID'
;
_item.name '_Theoretical_heteronucl_T1_experiment.Experiment_ID'
_item.category_id 'Theoretical_heteronucl_T1_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Theoretical_heteronucl_T1_experiment.Experiment_name
_item_description.description
;
Pointer to a saveframe of the category 'NMR_spectrometer_expt'
;
_item.name '_Theoretical_heteronucl_T1_experiment.Experiment_name'
_item.category_id 'Theoretical_heteronucl_T1_experiment'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Theoretical_heteronucl_T1_experiment.Sample_ID
_item_description.description
;
Pointer to '_Sample.ID'
;
_item.name '_Theoretical_heteronucl_T1_experiment.Sample_ID'
_item.category_id 'Theoretical_heteronucl_T1_experiment'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_heteronucl_T1_experiment.Sample_label
_item_description.description
;
Pointer to a saveframe of the category 'sample'
;
_item.name '_Theoretical_heteronucl_T1_experiment.Sample_label'
_item.category_id 'Theoretical_heteronucl_T1_experiment'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Theoretical_heteronucl_T1_experiment.Sample_state
_item_description.description
;
Physical state of the sample either anisotropic or isotropic.
;
_item.name '_Theoretical_heteronucl_T1_experiment.Sample_state'
_item.category_id 'Theoretical_heteronucl_T1_experiment'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
isotropic ?
anisotropic ?
solid ?
stop_
save_
save__Theoretical_heteronucl_T1_experiment.Sf_ID
_item_description.description
;
Pointer to '_Theoretical_heteronucl_T1_list.Sf_ID'
;
_item.name '_Theoretical_heteronucl_T1_experiment.Sf_ID'
_item.category_id 'Theoretical_heteronucl_T1_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Theoretical_heteronucl_T1_experiment.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Theoretical_heteronucl_T1_experiment.Entry_ID'
_item.category_id 'Theoretical_heteronucl_T1_experiment'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Theoretical_heteronucl_T1_experiment.Theoretical_heteronucl_T1_list_ID
_item_description.description
;
Pointer to '_Theoretical_heteronucl_T1_list.ID'
;
_item.name '_Theoretical_heteronucl_T1_experiment.Theoretical_heteronucl_T1_list_ID'
_item.category_id 'Theoretical_heteronucl_T1_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Theoretical_heteronucl_T1_software
_category.description
;
Items in the theoretical_heteronucl_T1_software category provide pointers to the software category and methods category where descriptions of software applications and methods used to generate the theoretical data can be found.
;
_category.id 'Theoretical_heteronucl_T1_software'
loop_
_category_key.name
'_Theoretical_heteronucl_T1_software.Software_ID'
'_Theoretical_heteronucl_T1_software.Entry_ID'
'_Theoretical_heteronucl_T1_software.Theoretical_heteronucl_T1_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'theoretical_heteronucl_T1_relaxation'
stop_
save_
save__Theoretical_heteronucl_T1_software.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_Theoretical_heteronucl_T1_software.Software_ID'
_item.category_id 'Theoretical_heteronucl_T1_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Theoretical_heteronucl_T1_software.Software_label
_item_description.description
;
Pointer to a saveframe of the category 'software'
;
_item.name '_Theoretical_heteronucl_T1_software.Software_label'
_item.category_id 'Theoretical_heteronucl_T1_software'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Theoretical_heteronucl_T1_software.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_Theoretical_heteronucl_T1_software.Method_ID'
_item.category_id 'Theoretical_heteronucl_T1_software'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_heteronucl_T1_software.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_Theoretical_heteronucl_T1_software.Method_label'
_item.category_id 'Theoretical_heteronucl_T1_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Theoretical_heteronucl_T1_software.Sf_ID
_item_description.description
;
Pointer to '_Theoretical_heteronucl_T1_list.Sf_ID'
;
_item.name '_Theoretical_heteronucl_T1_software.Sf_ID'
_item.category_id 'Theoretical_heteronucl_T1_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Theoretical_heteronucl_T1_software.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Theoretical_heteronucl_T1_software.Entry_ID'
_item.category_id 'Theoretical_heteronucl_T1_software'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Theoretical_heteronucl_T1_software.Theoretical_heteronucl_T1_list_ID
_item_description.description
;
Pointer to '_Theoretical_heteronucl_T1_list.ID'
;
_item.name '_Theoretical_heteronucl_T1_software.Theoretical_heteronucl_T1_list_ID'
_item.category_id 'Theoretical_heteronucl_T1_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Theoretical_T1
_category.description
;
Items in the theoretical_T1 category capture theoretical T1 relaxation values for defined nuclei.
;
_category.id 'Theoretical_T1'
loop_
_category_key.name
'_Theoretical_T1.ID'
'_Theoretical_T1.Entry_ID'
'_Theoretical_T1.Theoretical_heteronucl_T1_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'theoretical_heteronucl_T1_relaxation'
stop_
save_
save__Theoretical_T1.ID
_item_description.description
;
Unique identifier for the observed T1 relaxation value.
;
_item.name '_Theoretical_T1.ID'
_item.category_id 'Theoretical_T1'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Theoretical_T1.Assembly_atom_ID
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Theoretical_T1.Assembly_atom_ID'
_item.category_id 'Theoretical_T1'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_T1.Entity_assembly_ID
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Theoretical_T1.Entity_assembly_ID'
_item.category_id 'Theoretical_T1'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Theoretical_T1.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Theoretical_T1.Entity_ID'
_item.category_id 'Theoretical_T1'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Theoretical_T1.Comp_index_ID
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Theoretical_T1.Comp_index_ID'
_item.category_id 'Theoretical_T1'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Theoretical_T1.Seq_ID
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Theoretical_T1.Seq_ID'
_item.category_id 'Theoretical_T1'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Theoretical_T1.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Theoretical_T1.Comp_ID'
_item.category_id 'Theoretical_T1'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Theoretical_T1.Atom_ID
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Theoretical_T1.Atom_ID'
_item.category_id 'Theoretical_T1'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Theoretical_T1.Atom_type
_item_description.description
;
The value for this tag is a standard IUPAC abbreviation for an element
(i.e., H, C, P, etc).
;
_item.name '_Theoretical_T1.Atom_type'
_item.category_id 'Theoretical_T1'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Theoretical_T1.Atom_isotope_number
_item_description.description
;
The mass number for the chemical element defined by the tag '_Atom_type'
or any of its related tags.
;
_item.name '_Theoretical_T1.Atom_isotope_number'
_item.category_id 'Theoretical_T1'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_T1.Val
_item_description.description
;
The T1 relaxation value.
;
_item.name '_Theoretical_T1.Val'
_item.category_id 'Theoretical_T1'
_item.mandatory_code yes
_item_type.code 'float'
save_
save__Theoretical_T1.Val_err
_item_description.description
;
The estimated error in the reported T1 relaxation value.
;
_item.name '_Theoretical_T1.Val_err'
_item.category_id 'Theoretical_T1'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Theoretical_T1.Resonance_ID
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_Theoretical_T1.Resonance_ID'
_item.category_id 'Theoretical_T1'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_T1.Auth_entity_assembly_ID
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_Theoretical_T1.Auth_entity_assembly_ID'
_item.category_id 'Theoretical_T1'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Theoretical_T1.Auth_seq_ID
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Theoretical_T1.Auth_seq_ID'
_item.category_id 'Theoretical_T1'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__Theoretical_T1.Auth_comp_ID
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Theoretical_T1.Auth_comp_ID'
_item.category_id 'Theoretical_T1'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__Theoretical_T1.Auth_atom_ID
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Theoretical_T1.Auth_atom_ID'
_item.category_id 'Theoretical_T1'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__Theoretical_T1.Sf_ID
_item_description.description
;
Pointer to '_Theoretical_heteronucl_T1_list.Sf_ID'
;
_item.name '_Theoretical_T1.Sf_ID'
_item.category_id 'Theoretical_T1'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Theoretical_T1.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Theoretical_T1.Entry_ID'
_item.category_id 'Theoretical_T1'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Theoretical_T1.Theoretical_heteronucl_T1_list_ID
_item_description.description
;
Pointer to '_Theoretical_heteronucl_T1_list.ID'
;
_item.name '_Theoretical_T1.Theoretical_heteronucl_T1_list_ID'
_item.category_id 'Theoretical_T1'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Heteronucl_T1rho_list
_category.description
;
Items in the heteronucl_T1rho_list category provide information about a list of reported heteronuclear T1rho values.
;
_category.id 'Heteronucl_T1rho_list'
loop_
_category_key.name
'_Heteronucl_T1rho_list.Entry_ID'
'_Heteronucl_T1rho_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'heteronucl_T1rho_relaxation'
stop_
save_
save__Heteronucl_T1rho_list.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_Heteronucl_T1rho_list.Sf_category'
_item.category_id 'Heteronucl_T1rho_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Heteronucl_T1rho_list.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_Heteronucl_T1rho_list.Sf_framecode'
_item.category_id 'Heteronucl_T1rho_list'
_item.mandatory_code yes
_item_type.code 'framecode'
_item_default.value 'heteronuclear_T1rho_list_1'
save_
save__Heteronucl_T1rho_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Heteronucl_T1rho_list.Entry_ID'
_item.category_id 'Heteronucl_T1rho_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Heteronucl_T1rho_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Heteronucl_T1rho_list.Sf_ID' 'Heteronucl_T1rho_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Heteronucl_T1rho_list.ID
_item_description.description
;
An integer value that uniquely identifies this saveframe of heteronuclear
T1rho data from other saveframes of this category in an entry.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Heteronucl_T1rho_list.ID' 'Heteronucl_T1rho_list' yes
'_Heteronucl_T1rho_experiment.Heteronucl_T1rho_list_ID' 'Heteronucl_T1rho_experiment' yes
'_Heteronucl_T1rho_software.Heteronucl_T1rho_list_ID' 'Heteronucl_T1rho_software' yes
'_T1rho.Heteronucl_T1rho_list_ID' 'T1rho' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Heteronucl_T1rho_experiment.Heteronucl_T1rho_list_ID' '_Heteronucl_T1rho_list.ID'
'_Heteronucl_T1rho_software.Heteronucl_T1rho_list_ID' '_Heteronucl_T1rho_list.ID'
'_T1rho.Heteronucl_T1rho_list_ID' '_Heteronucl_T1rho_list.ID'
stop_
_item_type.code 'int'
save_
save__Heteronucl_T1rho_list.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Heteronucl_T1rho_list.Name'
_item.category_id 'Heteronucl_T1rho_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Heteronucl_T1rho_list.Data_file_name
_item_description.description
;
The name of the file submitted with this depostion that contains the quantitative
data for this saveframe.
;
_item.name '_Heteronucl_T1rho_list.Data_file_name'
_item.category_id 'Heteronucl_T1rho_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Heteronucl_T1rho_list.Sample_condition_list_ID
_item_description.description
;
Pointer to '_Sample_condition_list.ID'
;
_item.name '_Heteronucl_T1rho_list.Sample_condition_list_ID'
_item.category_id 'Heteronucl_T1rho_list'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Heteronucl_T1rho_list.Sample_condition_list_label
_item_description.description
;
The label for the set of experimental sample conditions used to collect
the data for determination of the heteronuclear T1rho relaxation values.
;
_item.name '_Heteronucl_T1rho_list.Sample_condition_list_label'
_item.category_id 'Heteronucl_T1rho_list'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Heteronucl_T1rho_list.Spectrometer_frequency_1H
_item_description.description
;
The operating proton frequency in MHz of the NMR spectrometer used to collect
the data.
;
_item.name '_Heteronucl_T1rho_list.Spectrometer_frequency_1H'
_item.category_id 'Heteronucl_T1rho_list'
_item.mandatory_code yes
_item_type.code 'float'
loop_
_item_examples.case
;
600.1283731
;
stop_
save_
save__Heteronucl_T1rho_list.Temp_calibration_method
_item_description.description
;
Method used to calibrate the temperature unit on the NMR spectrometer used
to collect the experimental data.
;
_item.name '_Heteronucl_T1rho_list.Temp_calibration_method'
_item.category_id 'Heteronucl_T1rho_list'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'text'
loop_
_item_enumeration.value
_item_enumeration.detail
methanol ?
'monoethylene glycol' ?
'no calibration applied' ?
stop_
save_
save__Heteronucl_T1rho_list.Temp_control_method
_item_description.description
;
Method used to control the temperature of the sample to eliminate heating
caused by the long spin-lock pulse.
;
_item.name '_Heteronucl_T1rho_list.Temp_control_method'
_item.category_id 'Heteronucl_T1rho_list'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'text'
loop_
_item_enumeration.value
_item_enumeration.detail
'single scan interleaving' ?
'temperature compensation block' ?
'no temperature control applied' ?
stop_
save_
save__Heteronucl_T1rho_list.T1rho_coherence_type
_item_description.description
;
A code describing the nuclei involved in the measured T1rho coherence.
;
_item.name '_Heteronucl_T1rho_list.T1rho_coherence_type'
_item.category_id 'Heteronucl_T1rho_list'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
I(+,-) 'single quantum'
S(+,-) 'single quantum'
stop_
save_
save__Heteronucl_T1rho_list.T1rho_val_units
_item_description.description
;
The units used for the reported T1rho relaxation values.
;
_item.name '_Heteronucl_T1rho_list.T1rho_val_units'
_item.category_id 'Heteronucl_T1rho_list'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'code'
loop_
_item_enumeration.value
_item_enumeration.detail
s-1 ?
ms-1 ?
s ?
ms ?
stop_
loop_
_item_examples.case
;
s; s-1; ms
;
stop_
save_
save__Heteronucl_T1rho_list.Rex_units
_item_description.description
;
The units used for the reported R exchange values.
;
_item.name '_Heteronucl_T1rho_list.Rex_units'
_item.category_id 'Heteronucl_T1rho_list'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'code'
loop_
_item_enumeration.value
_item_enumeration.detail
s-1 ?
ms-1 ?
us-1 ?
stop_
save_
save__Heteronucl_T1rho_list.Details
_item_description.description
;
Text describing the reported heteronuclear Trho relaxation data.
;
_item.name '_Heteronucl_T1rho_list.Details'
_item.category_id 'Heteronucl_T1rho_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Heteronucl_T1rho_list.Text_data_format
_item_description.description
;
The data format used to represent the heteronuclear T1rho relaxation data
as ASCII text in the text block that is the value to the '_Heteronucl_T1rho.Text_data'
tag.
;
_item.name '_Heteronucl_T1rho_list.Text_data_format'
_item.category_id 'Heteronucl_T1rho_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Heteronucl_T1rho_list.Text_data
_item_description.description
;
A set of heteronuclear T1rho relaxation data formatted as ASCII text.
;
_item.name '_Heteronucl_T1rho_list.Text_data'
_item.category_id 'Heteronucl_T1rho_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save_Heteronucl_T1rho_experiment
_category.description
;
Items in the heteronucl_T1rho_experiment category provide pointers to the NMR experiments and samples used to collect the data for a set of reported heteronuclear T1rho values.
;
_category.id 'Heteronucl_T1rho_experiment'
loop_
_category_key.name
'_Heteronucl_T1rho_experiment.Experiment_ID'
'_Heteronucl_T1rho_experiment.Entry_ID'
'_Heteronucl_T1rho_experiment.Heteronucl_T1rho_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'heteronucl_T1rho_relaxation'
stop_
save_
save__Heteronucl_T1rho_experiment.Experiment_ID
_item_description.description
;
Pointer to '_Experiment.ID'
;
_item.name '_Heteronucl_T1rho_experiment.Experiment_ID'
_item.category_id 'Heteronucl_T1rho_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Heteronucl_T1rho_experiment.Experiment_name
_item_description.description
;
Pointer to a saveframe of the category 'NMR_spectrometer_expt'
;
_item.name '_Heteronucl_T1rho_experiment.Experiment_name'
_item.category_id 'Heteronucl_T1rho_experiment'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Heteronucl_T1rho_experiment.Sample_ID
_item_description.description
;
Pointer to '_Sample.ID'
;
_item.name '_Heteronucl_T1rho_experiment.Sample_ID'
_item.category_id 'Heteronucl_T1rho_experiment'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Heteronucl_T1rho_experiment.Sample_label
_item_description.description
;
Pointer to a saveframe of the category 'sample'
;
_item.name '_Heteronucl_T1rho_experiment.Sample_label'
_item.category_id 'Heteronucl_T1rho_experiment'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Heteronucl_T1rho_experiment.Sample_state
_item_description.description
;
Physical state of the sample either anisotropic or isotropic.
;
_item.name '_Heteronucl_T1rho_experiment.Sample_state'
_item.category_id 'Heteronucl_T1rho_experiment'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
isotropic ?
anisotropic ?
solid ?
stop_
save_
save__Heteronucl_T1rho_experiment.Sf_ID
_item_description.description
;
Pointer to '_Heteronucl_T1rho_list.Sf_ID'
;
_item.name '_Heteronucl_T1rho_experiment.Sf_ID'
_item.category_id 'Heteronucl_T1rho_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Heteronucl_T1rho_experiment.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Heteronucl_T1rho_experiment.Entry_ID'
_item.category_id 'Heteronucl_T1rho_experiment'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Heteronucl_T1rho_experiment.Heteronucl_T1rho_list_ID
_item_description.description
;
Pointer to '_Heteronucl_T1rho_list.ID'
;
_item.name '_Heteronucl_T1rho_experiment.Heteronucl_T1rho_list_ID'
_item.category_id 'Heteronucl_T1rho_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Heteronucl_T1rho_software
_category.description
;
Items in the heteronucl_T1rho_software category provide pointers to the software category and methods category where descriptions of software applications and methods can be found.
;
_category.id 'Heteronucl_T1rho_software'
loop_
_category_key.name
'_Heteronucl_T1rho_software.Software_ID'
'_Heteronucl_T1rho_software.Entry_ID'
'_Heteronucl_T1rho_software.Heteronucl_T1rho_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'heteronucl_T1rho_relaxation'
stop_
save_
save__Heteronucl_T1rho_software.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_Heteronucl_T1rho_software.Software_ID'
_item.category_id 'Heteronucl_T1rho_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Heteronucl_T1rho_software.Software_label
_item_description.description
;
Pointer to a saveframe of the category 'software'
;
_item.name '_Heteronucl_T1rho_software.Software_label'
_item.category_id 'Heteronucl_T1rho_software'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Heteronucl_T1rho_software.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_Heteronucl_T1rho_software.Method_ID'
_item.category_id 'Heteronucl_T1rho_software'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Heteronucl_T1rho_software.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_Heteronucl_T1rho_software.Method_label'
_item.category_id 'Heteronucl_T1rho_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Heteronucl_T1rho_software.Sf_ID
_item_description.description
;
Pointer to '_Heteronucl_T1rho_list.Sf_ID'
;
_item.name '_Heteronucl_T1rho_software.Sf_ID'
_item.category_id 'Heteronucl_T1rho_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Heteronucl_T1rho_software.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Heteronucl_T1rho_software.Entry_ID'
_item.category_id 'Heteronucl_T1rho_software'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Heteronucl_T1rho_software.Heteronucl_T1rho_list_ID
_item_description.description
;
Pointer to '_Heteronucl_T1rho_list.ID'
;
_item.name '_Heteronucl_T1rho_software.Heteronucl_T1rho_list_ID'
_item.category_id 'Heteronucl_T1rho_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_T1rho
_category.description
;
Items in the T1rho category capture T1rho relaxation values for defined nuclei.
;
_category.id 'T1rho'
loop_
_category_key.name
'_T1rho.ID'
'_T1rho.Entry_ID'
'_T1rho.Heteronucl_T1rho_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'heteronucl_T1rho_relaxation'
stop_
save_
save__T1rho.ID
_item_description.description
;
Unique identifier for the observed T1rho relaxation value.
;
_item.name '_T1rho.ID'
_item.category_id 'T1rho'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__T1rho.Assembly_atom_ID
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_T1rho.Assembly_atom_ID'
_item.category_id 'T1rho'
_item.mandatory_code no
_item_type.code 'int'
save_
save__T1rho.Entity_assembly_ID
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_T1rho.Entity_assembly_ID'
_item.category_id 'T1rho'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__T1rho.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_T1rho.Entity_ID'
_item.category_id 'T1rho'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__T1rho.Comp_index_ID
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_T1rho.Comp_index_ID'
_item.category_id 'T1rho'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__T1rho.Seq_ID
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_T1rho.Seq_ID'
_item.category_id 'T1rho'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__T1rho.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_T1rho.Comp_ID'
_item.category_id 'T1rho'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__T1rho.Atom_ID
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_T1rho.Atom_ID'
_item.category_id 'T1rho'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__T1rho.Atom_type
_item_description.description
;
The value for this tag is a standard IUPAC abbreviation for an element
(i.e., H, C, P, etc).
;
_item.name '_T1rho.Atom_type'
_item.category_id 'T1rho'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__T1rho.Atom_isotope_number
_item_description.description
;
The mass number for the chemical element defined by the tag '_Atom_type'
or any of its related tags.
;
_item.name '_T1rho.Atom_isotope_number'
_item.category_id 'T1rho'
_item.mandatory_code no
_item_type.code 'int'
save_
save__T1rho.T1rho_val
_item_description.description
;
The T1rho relaxation value.
;
_item.name '_T1rho.T1rho_val'
_item.category_id 'T1rho'
_item.mandatory_code yes
_item_type.code 'float'
save_
save__T1rho.T1rho_val_err
_item_description.description
;
The estimated error in the reported T1rho relaxation value.
;
_item.name '_T1rho.T1rho_val_err'
_item.category_id 'T1rho'
_item.mandatory_code no
_item_type.code 'float'
save_
save__T1rho.Rex_val
_item_description.description
;
The exchange broadening contribution value.
;
_item.name '_T1rho.Rex_val'
_item.category_id 'T1rho'
_item.mandatory_code no
_item_type.code 'float'
save_
save__T1rho.Rex_val_err
_item_description.description
;
The estimated error in the fitted exchange broadening contribution value.
;
_item.name '_T1rho.Rex_val_err'
_item.category_id 'T1rho'
_item.mandatory_code no
_item_type.code 'float'
save_
save__T1rho.Resonance_ID
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_T1rho.Resonance_ID'
_item.category_id 'T1rho'
_item.mandatory_code no
_item_type.code 'int'
save_
save__T1rho.Auth_entity_assembly_ID
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_T1rho.Auth_entity_assembly_ID'
_item.category_id 'T1rho'
_item.mandatory_code no
_item_type.code 'code'
save_
save__T1rho.Auth_seq_ID
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_T1rho.Auth_seq_ID'
_item.category_id 'T1rho'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__T1rho.Auth_comp_ID
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_T1rho.Auth_comp_ID'
_item.category_id 'T1rho'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__T1rho.Auth_atom_ID
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_T1rho.Auth_atom_ID'
_item.category_id 'T1rho'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__T1rho.Sf_ID
_item_description.description
;
Pointer to '_Heteronucl_T1rho_list.Sf_ID'
;
_item.name '_T1rho.Sf_ID'
_item.category_id 'T1rho'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__T1rho.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_T1rho.Entry_ID'
_item.category_id 'T1rho'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__T1rho.Heteronucl_T1rho_list_ID
_item_description.description
;
Pointer to '_Heteronucl_T1rho_list.ID'
;
_item.name '_T1rho.Heteronucl_T1rho_list_ID'
_item.category_id 'T1rho'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Heteronucl_T2_list
_category.description
;
Items in the heteronucl_T2_list category provide information about a list of reported heteronuclear T2 relaxation values.
;
_category.id 'Heteronucl_T2_list'
loop_
_category_key.name
'_Heteronucl_T2_list.Entry_ID'
'_Heteronucl_T2_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'heteronucl_T2_relaxation'
stop_
save_
save__Heteronucl_T2_list.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_Heteronucl_T2_list.Sf_category'
_item.category_id 'Heteronucl_T2_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Heteronucl_T2_list.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_Heteronucl_T2_list.Sf_framecode'
_item.category_id 'Heteronucl_T2_list'
_item.mandatory_code yes
_item_type.code 'framecode'
_item_default.value 'heteronuclear_T2_list_1'
save_
save__Heteronucl_T2_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Heteronucl_T2_list.Entry_ID'
_item.category_id 'Heteronucl_T2_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Heteronucl_T2_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Heteronucl_T2_list.Sf_ID' 'Heteronucl_T2_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Heteronucl_T2_list.ID
_item_description.description
;
An integer value that uniquely identifies this saveframe of heteronuclear
T2 data from other saveframes of this category in an entry.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Heteronucl_T2_list.ID' 'Heteronucl_T2_list' yes
'_Heteronucl_T2_experiment.Heteronucl_T2_list_ID' 'Heteronucl_T2_experiment' yes
'_Heteronucl_T2_software.Heteronucl_T2_list_ID' 'Heteronucl_T2_software' yes
'_T2.Heteronucl_T2_list_ID' 'T2' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Heteronucl_T2_experiment.Heteronucl_T2_list_ID' '_Heteronucl_T2_list.ID'
'_Heteronucl_T2_software.Heteronucl_T2_list_ID' '_Heteronucl_T2_list.ID'
'_T2.Heteronucl_T2_list_ID' '_Heteronucl_T2_list.ID'
stop_
_item_type.code 'int'
save_
save__Heteronucl_T2_list.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Heteronucl_T2_list.Name'
_item.category_id 'Heteronucl_T2_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Heteronucl_T2_list.Data_file_name
_item_description.description
;
The name of the file submitted with this depostion that contains the quantitative
data for this saveframe.
;
_item.name '_Heteronucl_T2_list.Data_file_name'
_item.category_id 'Heteronucl_T2_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Heteronucl_T2_list.Sample_condition_list_ID
_item_description.description
;
Pointer to '_Sample_condition_list.ID'
;
_item.name '_Heteronucl_T2_list.Sample_condition_list_ID'
_item.category_id 'Heteronucl_T2_list'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Heteronucl_T2_list.Sample_condition_list_label
_item_description.description
;
The label for the set of experimental sample conditions used to collect
the data for determination of the heteronuclear T2 relaxation values.
;
_item.name '_Heteronucl_T2_list.Sample_condition_list_label'
_item.category_id 'Heteronucl_T2_list'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Heteronucl_T2_list.Temp_calibration_method
_item_description.description
;
Method used to calibrate the temperature unit on the NMR spectrometer used
to collect the experimental data.
;
_item.name '_Heteronucl_T2_list.Temp_calibration_method'
_item.category_id 'Heteronucl_T2_list'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'text'
loop_
_item_enumeration.value
_item_enumeration.detail
methanol ?
'monoethylene glycol' ?
'no calibration applied' ?
stop_
save_
save__Heteronucl_T2_list.Temp_control_method
_item_description.description
;
Method used to control the temperature of the sample to eliminate heating
caused by the long spin-lock pulse.
;
_item.name '_Heteronucl_T2_list.Temp_control_method'
_item.category_id 'Heteronucl_T2_list'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'text'
loop_
_item_enumeration.value
_item_enumeration.detail
'single scan interleaving' ?
'temperature compensation block' ?
'no temperature control applied' ?
stop_
save_
save__Heteronucl_T2_list.Spectrometer_frequency_1H
_item_description.description
;
The operating proton frequency in MHz of the NMR spectrometer used to collect
the data.
;
_item.name '_Heteronucl_T2_list.Spectrometer_frequency_1H'
_item.category_id 'Heteronucl_T2_list'
_item.mandatory_code yes
_item_type.code 'float'
loop_
_item_examples.case
;
600.1283731
;
stop_
save_
save__Heteronucl_T2_list.T2_coherence_type
_item_description.description
;
A code describing the nuclei involved in the measured T2 coherence.
;
_item.name '_Heteronucl_T2_list.T2_coherence_type'
_item.category_id 'Heteronucl_T2_list'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
I(+,-) 'single quantum'
S(+,-) 'single quantum'
stop_
save_
save__Heteronucl_T2_list.T2_val_units
_item_description.description
;
The units used for the reported T2 relaxation values.
;
_item.name '_Heteronucl_T2_list.T2_val_units'
_item.category_id 'Heteronucl_T2_list'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'code'
loop_
_item_enumeration.value
_item_enumeration.detail
s-1 ?
ms-1 ?
s ?
ms ?
stop_
loop_
_item_examples.case
;
s; s-1; ms
;
stop_
save_
save__Heteronucl_T2_list.Rex_units
_item_description.description
;
The units used for the reported R exchange values.
;
_item.name '_Heteronucl_T2_list.Rex_units'
_item.category_id 'Heteronucl_T2_list'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'code'
loop_
_item_enumeration.value
_item_enumeration.detail
s-1 ?
ms-1 ?
us-1 ?
stop_
save_
save__Heteronucl_T2_list.Details
_item_description.description
;
Text describing the reported heteronuclear T2 relaxation data.
;
_item.name '_Heteronucl_T2_list.Details'
_item.category_id 'Heteronucl_T2_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Heteronucl_T2_list.Text_data_format
_item_description.description
;
The data format used to represent the heteronuclear T2 relaxation data
as ASCII text in the text block that is the value to the '_Heteronucl_T2_list.Text_data'
tag.
;
_item.name '_Heteronucl_T2_list.Text_data_format'
_item.category_id 'Heteronucl_T2_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Heteronucl_T2_list.Text_data
_item_description.description
;
A set of heteronuclear T2 relaxation data formatted as ASCII text.
;
_item.name '_Heteronucl_T2_list.Text_data'
_item.category_id 'Heteronucl_T2_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save_Heteronucl_T2_experiment
_category.description
;
Items in the heteronucl_T2_experiment category provide pointers to the NMR experiments and samples used to collect the data for a set of reported heteronuclear T2 relaxation values.
;
_category.id 'Heteronucl_T2_experiment'
loop_
_category_key.name
'_Heteronucl_T2_experiment.Experiment_ID'
'_Heteronucl_T2_experiment.Entry_ID'
'_Heteronucl_T2_experiment.Heteronucl_T2_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'heteronucl_T2_relaxation'
stop_
save_
save__Heteronucl_T2_experiment.Experiment_ID
_item_description.description
;
Pointer to '_Experiment.ID'
;
_item.name '_Heteronucl_T2_experiment.Experiment_ID'
_item.category_id 'Heteronucl_T2_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Heteronucl_T2_experiment.Experiment_name
_item_description.description
;
Pointer to a saveframe of the category 'NMR_spectrometer_expt'
;
_item.name '_Heteronucl_T2_experiment.Experiment_name'
_item.category_id 'Heteronucl_T2_experiment'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Heteronucl_T2_experiment.Sample_ID
_item_description.description
;
Pointer to '_Sample.ID'
;
_item.name '_Heteronucl_T2_experiment.Sample_ID'
_item.category_id 'Heteronucl_T2_experiment'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Heteronucl_T2_experiment.Sample_label
_item_description.description
;
Pointer to a saveframe of the category 'sample'
;
_item.name '_Heteronucl_T2_experiment.Sample_label'
_item.category_id 'Heteronucl_T2_experiment'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Heteronucl_T2_experiment.Sample_state
_item_description.description
;
Physical state of the sample either anisotropic or isotropic.
;
_item.name '_Heteronucl_T2_experiment.Sample_state'
_item.category_id 'Heteronucl_T2_experiment'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
isotropic ?
anisotropic ?
solid ?
stop_
save_
save__Heteronucl_T2_experiment.Sf_ID
_item_description.description
;
Pointer to '_Heteronucl_T2_list.Sf_ID'
;
_item.name '_Heteronucl_T2_experiment.Sf_ID'
_item.category_id 'Heteronucl_T2_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Heteronucl_T2_experiment.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Heteronucl_T2_experiment.Entry_ID'
_item.category_id 'Heteronucl_T2_experiment'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Heteronucl_T2_experiment.Heteronucl_T2_list_ID
_item_description.description
;
Pointer to '_Heteronucl_T2_list.ID'
;
_item.name '_Heteronucl_T2_experiment.Heteronucl_T2_list_ID'
_item.category_id 'Heteronucl_T2_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Heteronucl_T2_software
_category.description
;
Items in the heteronucl_T2_software category provide pointers to the software category and methods category where descriptions of software applications and methods can be found.
;
_category.id 'Heteronucl_T2_software'
loop_
_category_key.name
'_Heteronucl_T2_software.Software_ID'
'_Heteronucl_T2_software.Entry_ID'
'_Heteronucl_T2_software.Heteronucl_T2_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'heteronucl_T2_relaxation'
stop_
save_
save__Heteronucl_T2_software.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_Heteronucl_T2_software.Software_ID'
_item.category_id 'Heteronucl_T2_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Heteronucl_T2_software.Software_label
_item_description.description
;
Pointer to a saveframe of the category 'software'
;
_item.name '_Heteronucl_T2_software.Software_label'
_item.category_id 'Heteronucl_T2_software'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Heteronucl_T2_software.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_Heteronucl_T2_software.Method_ID'
_item.category_id 'Heteronucl_T2_software'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Heteronucl_T2_software.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_Heteronucl_T2_software.Method_label'
_item.category_id 'Heteronucl_T2_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Heteronucl_T2_software.Sf_ID
_item_description.description
;
Pointer to '_Heteronucl_T2_list.Sf_ID'
;
_item.name '_Heteronucl_T2_software.Sf_ID'
_item.category_id 'Heteronucl_T2_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Heteronucl_T2_software.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Heteronucl_T2_software.Entry_ID'
_item.category_id 'Heteronucl_T2_software'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Heteronucl_T2_software.Heteronucl_T2_list_ID
_item_description.description
;
Pointer to '_Heteronucl_T2_list.ID'
;
_item.name '_Heteronucl_T2_software.Heteronucl_T2_list_ID'
_item.category_id 'Heteronucl_T2_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_T2
_category.description
;
Items in the T2 category capture T2 relaxation values for defined nuclei.
;
_category.id 'T2'
loop_
_category_key.name
'_T2.ID'
'_T2.Entry_ID'
'_T2.Heteronucl_T2_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'heteronucl_T2_relaxation'
stop_
save_
save__T2.ID
_item_description.description
;
Unique identifier for the observed T2 relaxation value.
;
_item.name '_T2.ID'
_item.category_id 'T2'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__T2.Assembly_atom_ID
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_T2.Assembly_atom_ID'
_item.category_id 'T2'
_item.mandatory_code no
_item_type.code 'int'
save_
save__T2.Entity_assembly_ID
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_T2.Entity_assembly_ID'
_item.category_id 'T2'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__T2.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_T2.Entity_ID'
_item.category_id 'T2'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__T2.Comp_index_ID
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_T2.Comp_index_ID'
_item.category_id 'T2'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__T2.Seq_ID
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_T2.Seq_ID'
_item.category_id 'T2'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__T2.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_T2.Comp_ID'
_item.category_id 'T2'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__T2.Atom_ID
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_T2.Atom_ID'
_item.category_id 'T2'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__T2.Atom_type
_item_description.description
;
The value for this tag is a standard IUPAC abbreviation for an element
(i.e., H, C, P, etc).
;
_item.name '_T2.Atom_type'
_item.category_id 'T2'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__T2.Atom_isotope_number
_item_description.description
;
The mass number for the chemical element defined by the tag '_Atom_type'
or any of its related tags.
;
_item.name '_T2.Atom_isotope_number'
_item.category_id 'T2'
_item.mandatory_code no
_item_type.code 'int'
save_
save__T2.T2_val
_item_description.description
;
The T2 relaxation value.
;
_item.name '_T2.T2_val'
_item.category_id 'T2'
_item.mandatory_code yes
_item_type.code 'float'
save_
save__T2.T2_val_err
_item_description.description
;
The estimated error in the reported T2 relaxation value.
;
_item.name '_T2.T2_val_err'
_item.category_id 'T2'
_item.mandatory_code no
_item_type.code 'float'
save_
save__T2.Rex_val
_item_description.description
;
The exchange broadening contribution value.
;
_item.name '_T2.Rex_val'
_item.category_id 'T2'
_item.mandatory_code no
_item_type.code 'float'
save_
save__T2.Rex_err
_item_description.description
;
The estimated error in the fitted exchange broadening contribution value.
;
_item.name '_T2.Rex_err'
_item.category_id 'T2'
_item.mandatory_code no
_item_type.code 'float'
save_
save__T2.Resonance_ID
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_T2.Resonance_ID'
_item.category_id 'T2'
_item.mandatory_code no
_item_type.code 'int'
save_
save__T2.Auth_entity_assembly_ID
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_T2.Auth_entity_assembly_ID'
_item.category_id 'T2'
_item.mandatory_code no
_item_type.code 'code'
save_
save__T2.Auth_seq_ID
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_T2.Auth_seq_ID'
_item.category_id 'T2'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__T2.Auth_comp_ID
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_T2.Auth_comp_ID'
_item.category_id 'T2'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__T2.Auth_atom_ID
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_T2.Auth_atom_ID'
_item.category_id 'T2'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__T2.Sf_ID
_item_description.description
;
Pointer to '_Heteronucl_T2_list.Sf_ID'
;
_item.name '_T2.Sf_ID'
_item.category_id 'T2'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__T2.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_T2.Entry_ID'
_item.category_id 'T2'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__T2.Heteronucl_T2_list_ID
_item_description.description
;
Pointer to '_Heteronucl_T2_list.ID'
;
_item.name '_T2.Heteronucl_T2_list_ID'
_item.category_id 'T2'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Theoretical_heteronucl_T2_list
_category.description
;
Items in the theoretical_heteronucl_T2_list category provide information about a list of reported theoretical heteronuclear T2 relaxation values.
;
_category.id 'Theoretical_heteronucl_T2_list'
loop_
_category_key.name
'_Theoretical_heteronucl_T2_list.Entry_ID'
'_Theoretical_heteronucl_T2_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'theoretical_heteronucl_T2_relaxation'
stop_
save_
save__Theoretical_heteronucl_T2_list.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_Theoretical_heteronucl_T2_list.Sf_category'
_item.category_id 'Theoretical_heteronucl_T2_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Theoretical_heteronucl_T2_list.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_Theoretical_heteronucl_T2_list.Sf_framecode'
_item.category_id 'Theoretical_heteronucl_T2_list'
_item.mandatory_code yes
_item_type.code 'framecode'
_item_default.value 'heteronuclear_T2_list_1'
save_
save__Theoretical_heteronucl_T2_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Theoretical_heteronucl_T2_list.Entry_ID'
_item.category_id 'Theoretical_heteronucl_T2_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Theoretical_heteronucl_T2_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Theoretical_heteronucl_T2_list.Sf_ID' 'Theoretical_heteronucl_T2_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Theoretical_heteronucl_T2_list.ID
_item_description.description
;
An integer value that uniquely identifies this saveframe of theoretical
heteronuclear T2 data from other saveframes of this category in an entry.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Theoretical_heteronucl_T2_list.ID' 'Theoretical_heteronucl_T2_list' yes
'_Theoretical_heteronucl_T2_experiment.Theoretical_Heteronucl_T2_list_ID' 'Theoretical_heteronucl_T2_experiment' yes
'_Theoretical_heteronucl_T2_software.Theoretical_heteronucl_T2_list_ID' 'Theoretical_heteronucl_T2_software' yes
'_Theoretical_T2.Theoretical_heteronucl_T2_list_ID' 'Theoretical_T2' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Theoretical_heteronucl_T2_experiment.Theoretical_Heteronucl_T2_list_ID' '_Theoretical_heteronucl_T2_list.ID'
'_Theoretical_heteronucl_T2_software.Theoretical_heteronucl_T2_list_ID' '_Theoretical_heteronucl_T2_list.ID'
'_Theoretical_T2.Theoretical_heteronucl_T2_list_ID' '_Theoretical_heteronucl_T2_list.ID'
stop_
_item_type.code 'int'
save_
save__Theoretical_heteronucl_T2_list.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Theoretical_heteronucl_T2_list.Name'
_item.category_id 'Theoretical_heteronucl_T2_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Theoretical_heteronucl_T2_list.Data_file_name
_item_description.description
;
The name of the file submitted with this depostion that contains the quantitative
data for this saveframe.
;
_item.name '_Theoretical_heteronucl_T2_list.Data_file_name'
_item.category_id 'Theoretical_heteronucl_T2_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Theoretical_heteronucl_T2_list.Sample_condition_list_ID
_item_description.description
;
Pointer to '_Sample_condition_list.ID'
;
_item.name '_Theoretical_heteronucl_T2_list.Sample_condition_list_ID'
_item.category_id 'Theoretical_heteronucl_T2_list'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Theoretical_heteronucl_T2_list.Sample_condition_list_label
_item_description.description
;
The label for the set of experimental sample conditions used to collect
the data for determination of the theoretical heteronuclear T2 relaxation values.
;
_item.name '_Theoretical_heteronucl_T2_list.Sample_condition_list_label'
_item.category_id 'Theoretical_heteronucl_T2_list'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Theoretical_heteronucl_T2_list.Temp_calibration_method
_item_description.description
;
Method used to calibrate the temperature unit on the NMR spectrometer used
to collect the experimental data.
;
_item.name '_Theoretical_heteronucl_T2_list.Temp_calibration_method'
_item.category_id 'Theoretical_heteronucl_T2_list'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'text'
loop_
_item_enumeration.value
_item_enumeration.detail
methanol ?
'monoethylene glycol' ?
'no calibration applied' ?
stop_
save_
save__Theoretical_heteronucl_T2_list.Temp_control_method
_item_description.description
;
Method used to control the temperature of the sample to eliminate heating
caused by the long spin-lock pulse.
;
_item.name '_Theoretical_heteronucl_T2_list.Temp_control_method'
_item.category_id 'Theoretical_heteronucl_T2_list'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'text'
loop_
_item_enumeration.value
_item_enumeration.detail
'single scan interleaving' ?
'temperature compensation block' ?
'no temperature control applied' ?
stop_
save_
save__Theoretical_heteronucl_T2_list.Spectrometer_frequency_1H
_item_description.description
;
The operating proton frequency in MHz of the NMR spectrometer used to collect
the data.
;
_item.name '_Theoretical_heteronucl_T2_list.Spectrometer_frequency_1H'
_item.category_id 'Theoretical_heteronucl_T2_list'
_item.mandatory_code yes
_item_type.code 'float'
loop_
_item_examples.case
;
600.1283731
;
stop_
save_
save__Theoretical_heteronucl_T2_list.T2_coherence_type
_item_description.description
;
A code describing the nuclei involved in the measured T2 coherence.
;
_item.name '_Theoretical_heteronucl_T2_list.T2_coherence_type'
_item.category_id 'Theoretical_heteronucl_T2_list'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
I(+,-) 'single quantum'
S(+,-) 'single quantum'
stop_
save_
save__Theoretical_heteronucl_T2_list.T2_val_units
_item_description.description
;
The units used for the reported T2 relaxation values.
;
_item.name '_Theoretical_heteronucl_T2_list.T2_val_units'
_item.category_id 'Theoretical_heteronucl_T2_list'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'code'
loop_
_item_enumeration.value
_item_enumeration.detail
s-1 ?
ms-1 ?
s ?
ms ?
stop_
loop_
_item_examples.case
;
s; s-1; ms
;
stop_
save_
save__Theoretical_heteronucl_T2_list.Rex_units
_item_description.description
;
The units used for the reported R exchange values.
;
_item.name '_Theoretical_heteronucl_T2_list.Rex_units'
_item.category_id 'Theoretical_heteronucl_T2_list'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'code'
loop_
_item_enumeration.value
_item_enumeration.detail
s-1 ?
ms-1 ?
us-1 ?
stop_
save_
save__Theoretical_heteronucl_T2_list.Details
_item_description.description
;
Text describing the reported theoretical heteronuclear T2 relaxation data.
;
_item.name '_Theoretical_heteronucl_T2_list.Details'
_item.category_id 'Theoretical_heteronucl_T2_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Theoretical_heteronucl_T2_list.Text_data_format
_item_description.description
;
The data format used to represent the theoretical heteronuclear T2 relaxation
data as ASCII text in the text block that is the value to the '_Theoretical_heteronucl_T2_list.Text_data'
tag.
;
_item.name '_Theoretical_heteronucl_T2_list.Text_data_format'
_item.category_id 'Theoretical_heteronucl_T2_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Theoretical_heteronucl_T2_list.Text_data
_item_description.description
;
A set of theoretical heteronuclear T2 relaxation data formatted as ASCII text.
;
_item.name '_Theoretical_heteronucl_T2_list.Text_data'
_item.category_id 'Theoretical_heteronucl_T2_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save_Theoretical_heteronucl_T2_experiment
_category.description
;
Items in the theoretical_heteronucl_T2_experiment category may provide pointers to the NMR experiments and samples modeled to generate the data for a set of reported theoretical heteronuclear T2 values.
;
_category.id 'Theoretical_heteronucl_T2_experiment'
loop_
_category_key.name
'_Theoretical_heteronucl_T2_experiment.Experiment_ID'
'_Theoretical_heteronucl_T2_experiment.Entry_ID'
'_Theoretical_heteronucl_T2_experiment.Theoretical_Heteronucl_T2_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'theoretical_heteronucl_T2_relaxation'
stop_
save_
save__Theoretical_heteronucl_T2_experiment.Experiment_ID
_item_description.description
;
Pointer to '_Experiment.ID'
;
_item.name '_Theoretical_heteronucl_T2_experiment.Experiment_ID'
_item.category_id 'Theoretical_heteronucl_T2_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Theoretical_heteronucl_T2_experiment.Experiment_name
_item_description.description
;
Pointer to a saveframe of the category 'NMR_spectrometer_expt'
;
_item.name '_Theoretical_heteronucl_T2_experiment.Experiment_name'
_item.category_id 'Theoretical_heteronucl_T2_experiment'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Theoretical_heteronucl_T2_experiment.Sample_ID
_item_description.description
;
Pointer to '_Sample.ID'
;
_item.name '_Theoretical_heteronucl_T2_experiment.Sample_ID'
_item.category_id 'Theoretical_heteronucl_T2_experiment'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_heteronucl_T2_experiment.Sample_label
_item_description.description
;
Pointer to a saveframe of the category 'sample'
;
_item.name '_Theoretical_heteronucl_T2_experiment.Sample_label'
_item.category_id 'Theoretical_heteronucl_T2_experiment'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Theoretical_heteronucl_T2_experiment.Sample_state
_item_description.description
;
Physical state of the sample either anisotropic or isotropic.
;
_item.name '_Theoretical_heteronucl_T2_experiment.Sample_state'
_item.category_id 'Theoretical_heteronucl_T2_experiment'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
isotropic ?
anisotropic ?
solid ?
stop_
save_
save__Theoretical_heteronucl_T2_experiment.Sf_ID
_item_description.description
;
Pointer to '_Theoretical_heteronucl_T2_list.Sf_ID'
;
_item.name '_Theoretical_heteronucl_T2_experiment.Sf_ID'
_item.category_id 'Theoretical_heteronucl_T2_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Theoretical_heteronucl_T2_experiment.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Theoretical_heteronucl_T2_experiment.Entry_ID'
_item.category_id 'Theoretical_heteronucl_T2_experiment'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Theoretical_heteronucl_T2_experiment.Theoretical_Heteronucl_T2_list_ID
_item_description.description
;
Pointer to '_Theoretical_heteronucl_T2_list.ID'
;
_item.name '_Theoretical_heteronucl_T2_experiment.Theoretical_Heteronucl_T2_list_ID'
_item.category_id 'Theoretical_heteronucl_T2_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Theoretical_heteronucl_T2_software
_category.description
;
Items in the theoretical_heteronucl_T2_software category provide pointers to the software category and methods category where descriptions of software applications and methods used to generate the theoretical data can be found.
;
_category.id 'Theoretical_heteronucl_T2_software'
loop_
_category_key.name
'_Theoretical_heteronucl_T2_software.Software_ID'
'_Theoretical_heteronucl_T2_software.Entry_ID'
'_Theoretical_heteronucl_T2_software.Theoretical_heteronucl_T2_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'theoretical_heteronucl_T2_relaxation'
stop_
save_
save__Theoretical_heteronucl_T2_software.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_Theoretical_heteronucl_T2_software.Software_ID'
_item.category_id 'Theoretical_heteronucl_T2_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Theoretical_heteronucl_T2_software.Software_label
_item_description.description
;
Pointer to a saveframe of the category 'software'
;
_item.name '_Theoretical_heteronucl_T2_software.Software_label'
_item.category_id 'Theoretical_heteronucl_T2_software'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Theoretical_heteronucl_T2_software.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_Theoretical_heteronucl_T2_software.Method_ID'
_item.category_id 'Theoretical_heteronucl_T2_software'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_heteronucl_T2_software.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_Theoretical_heteronucl_T2_software.Method_label'
_item.category_id 'Theoretical_heteronucl_T2_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Theoretical_heteronucl_T2_software.Sf_ID
_item_description.description
;
Pointer to '_Theoretical_heteronucl_T2_list.Sf_ID'
;
_item.name '_Theoretical_heteronucl_T2_software.Sf_ID'
_item.category_id 'Theoretical_heteronucl_T2_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Theoretical_heteronucl_T2_software.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Theoretical_heteronucl_T2_software.Entry_ID'
_item.category_id 'Theoretical_heteronucl_T2_software'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Theoretical_heteronucl_T2_software.Theoretical_heteronucl_T2_list_ID
_item_description.description
;
Pointer to '_Theoretical_heteronucl_T2_list.ID'
;
_item.name '_Theoretical_heteronucl_T2_software.Theoretical_heteronucl_T2_list_ID'
_item.category_id 'Theoretical_heteronucl_T2_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Theoretical_T2
_category.description
;
Items in the theoretical_T2 category capture theoretical T2 relaxation values for defined nuclei.
;
_category.id 'Theoretical_T2'
loop_
_category_key.name
'_Theoretical_T2.ID'
'_Theoretical_T2.Entry_ID'
'_Theoretical_T2.Theoretical_heteronucl_T2_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'theoretical_heteronucl_T2_relaxation'
stop_
save_
save__Theoretical_T2.ID
_item_description.description
;
Unique identifier for the observed T2 relaxation value.
;
_item.name '_Theoretical_T2.ID'
_item.category_id 'Theoretical_T2'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Theoretical_T2.Assembly_atom_ID
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Theoretical_T2.Assembly_atom_ID'
_item.category_id 'Theoretical_T2'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_T2.Entity_assembly_ID
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Theoretical_T2.Entity_assembly_ID'
_item.category_id 'Theoretical_T2'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Theoretical_T2.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Theoretical_T2.Entity_ID'
_item.category_id 'Theoretical_T2'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Theoretical_T2.Comp_index_ID
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Theoretical_T2.Comp_index_ID'
_item.category_id 'Theoretical_T2'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Theoretical_T2.Seq_ID
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Theoretical_T2.Seq_ID'
_item.category_id 'Theoretical_T2'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Theoretical_T2.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Theoretical_T2.Comp_ID'
_item.category_id 'Theoretical_T2'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Theoretical_T2.Atom_ID
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Theoretical_T2.Atom_ID'
_item.category_id 'Theoretical_T2'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Theoretical_T2.Atom_type
_item_description.description
;
The value for this tag is a standard IUPAC abbreviation for an element
(i.e., H, C, P, etc).
;
_item.name '_Theoretical_T2.Atom_type'
_item.category_id 'Theoretical_T2'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Theoretical_T2.Atom_isotope_number
_item_description.description
;
The mass number for the chemical element defined by the tag '_Atom_type'
or any of its related tags.
;
_item.name '_Theoretical_T2.Atom_isotope_number'
_item.category_id 'Theoretical_T2'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_T2.T2_val
_item_description.description
;
The T2 relaxation value.
;
_item.name '_Theoretical_T2.T2_val'
_item.category_id 'Theoretical_T2'
_item.mandatory_code yes
_item_type.code 'float'
save_
save__Theoretical_T2.T2_val_err
_item_description.description
;
The estimated error in the reported T2 relaxation value.
;
_item.name '_Theoretical_T2.T2_val_err'
_item.category_id 'Theoretical_T2'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Theoretical_T2.Rex_val
_item_description.description
;
The exchange broadening contribution value.
;
_item.name '_Theoretical_T2.Rex_val'
_item.category_id 'Theoretical_T2'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Theoretical_T2.Rex_err
_item_description.description
;
The estimated error in the fitted exchange broadening contribution value.
;
_item.name '_Theoretical_T2.Rex_err'
_item.category_id 'Theoretical_T2'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Theoretical_T2.Resonance_ID
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_Theoretical_T2.Resonance_ID'
_item.category_id 'Theoretical_T2'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_T2.Auth_entity_assembly_ID
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_Theoretical_T2.Auth_entity_assembly_ID'
_item.category_id 'Theoretical_T2'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Theoretical_T2.Auth_seq_ID
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Theoretical_T2.Auth_seq_ID'
_item.category_id 'Theoretical_T2'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__Theoretical_T2.Auth_comp_ID
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Theoretical_T2.Auth_comp_ID'
_item.category_id 'Theoretical_T2'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__Theoretical_T2.Auth_atom_ID
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Theoretical_T2.Auth_atom_ID'
_item.category_id 'Theoretical_T2'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__Theoretical_T2.Sf_ID
_item_description.description
;
Pointer to '_Theoretical_heteronucl_T2_list.Sf_ID'
;
_item.name '_Theoretical_T2.Sf_ID'
_item.category_id 'Theoretical_T2'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Theoretical_T2.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Theoretical_T2.Entry_ID'
_item.category_id 'Theoretical_T2'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Theoretical_T2.Theoretical_heteronucl_T2_list_ID
_item_description.description
;
Pointer to '_Theoretical_heteronucl_T2_list.ID'
;
_item.name '_Theoretical_T2.Theoretical_heteronucl_T2_list_ID'
_item.category_id 'Theoretical_T2'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Auto_relaxation_list
_category.description
;
NOT AVAILABLE
;
_category.id 'Auto_relaxation_list'
loop_
_category_key.name
'_Auto_relaxation_list.Entry_ID'
'_Auto_relaxation_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'auto_relaxation'
stop_
save_
save__Auto_relaxation_list.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_Auto_relaxation_list.Sf_category'
_item.category_id 'Auto_relaxation_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Auto_relaxation_list.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_Auto_relaxation_list.Sf_framecode'
_item.category_id 'Auto_relaxation_list'
_item.mandatory_code yes
_item_type.code 'framecode'
_item_default.value 'auto_relaxation_list_1'
save_
save__Auto_relaxation_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Auto_relaxation_list.Entry_ID'
_item.category_id 'Auto_relaxation_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Auto_relaxation_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Auto_relaxation_list.Sf_ID' 'Auto_relaxation_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Auto_relaxation_list.ID
_item_description.description
;
An integer value that uniquely identifies this saveframe of general relaxation
data from other saveframes of this category in an entry.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Auto_relaxation_list.ID' 'Auto_relaxation_list' yes
'_Auto_relaxation_experiment.Auto_relaxation_list_ID' 'Auto_relaxation_experiment' yes
'_Auto_relaxation_software.Auto_relaxation_list_ID' 'Auto_relaxation_software' yes
'_Auto_relaxation.Auto_relaxation_list_ID' 'Auto_relaxation' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Auto_relaxation_experiment.Auto_relaxation_list_ID' '_Auto_relaxation_list.ID'
'_Auto_relaxation_software.Auto_relaxation_list_ID' '_Auto_relaxation_list.ID'
'_Auto_relaxation.Auto_relaxation_list_ID' '_Auto_relaxation_list.ID'
stop_
_item_type.code 'int'
save_
save__Auto_relaxation_list.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Auto_relaxation_list.Name'
_item.category_id 'Auto_relaxation_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Auto_relaxation_list.Data_file_name
_item_description.description
;
The name of the file submitted with this depostion that contains the quantitative
data for this saveframe.
;
_item.name '_Auto_relaxation_list.Data_file_name'
_item.category_id 'Auto_relaxation_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Auto_relaxation_list.Sample_condition_list_ID
_item_description.description
;
Pointer to '_Sample_condition_list.ID'
;
_item.name '_Auto_relaxation_list.Sample_condition_list_ID'
_item.category_id 'Auto_relaxation_list'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Auto_relaxation_list.Sample_condition_list_label
_item_description.description
;
The label for the set of experimental sample conditions used to collect
the data for determination of the general relaxation values.
;
_item.name '_Auto_relaxation_list.Sample_condition_list_label'
_item.category_id 'Auto_relaxation_list'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Auto_relaxation_list.Temp_calibration_method
_item_description.description
;
Method used to calibrate the temperature unit on the NMR spectrometer used
to collect the experimental data.
;
_item.name '_Auto_relaxation_list.Temp_calibration_method'
_item.category_id 'Auto_relaxation_list'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'text'
loop_
_item_enumeration.value
_item_enumeration.detail
methanol MeOH
'monoethylene glycol' MEG
'no calibration applied' ?
stop_
save_
save__Auto_relaxation_list.Temp_control_method
_item_description.description
;
Method used to control the temperature of the sample to eliminate heating
caused by the long spin-lock pulse.
;
_item.name '_Auto_relaxation_list.Temp_control_method'
_item.category_id 'Auto_relaxation_list'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'text'
loop_
_item_enumeration.value
_item_enumeration.detail
'single scan interleaving' ?
'temperature compensation block' ?
'single scan interleaving and temperature compensation block' ?
'no temperature control applied' ?
stop_
save_
save__Auto_relaxation_list.Spectrometer_frequency_1H
_item_description.description
;
The operating proton frequency in MHz of the NMR spectrometer used to collect
the data.
;
_item.name '_Auto_relaxation_list.Spectrometer_frequency_1H'
_item.category_id 'Auto_relaxation_list'
_item.mandatory_code yes
_item_type.code 'float'
loop_
_item_examples.case
;
600.1283731
;
stop_
save_
save__Auto_relaxation_list.Exact_field_strength
_item_description.description
;
The actual spectrometer frequency of the nucleus observed expressed at
a high level of precision.
;
_item.name '_Auto_relaxation_list.Exact_field_strength'
_item.category_id 'Auto_relaxation_list'
_item.mandatory_code no
_item_type.code 'float'
loop_
_item_examples.case
;
60.777824
;
stop_
save_
save__Auto_relaxation_list.Common_relaxation_type_name
_item_description.description
;
Common term used for the type of relaxation phenomena reported.
;
_item.name '_Auto_relaxation_list.Common_relaxation_type_name'
_item.category_id 'Auto_relaxation_list'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'code'
loop_
_item_enumeration.value
_item_enumeration.detail
R1 ?
R2 ?
R1rho ?
'ZQ relaxation' ?
'longitudinal spin order' ?
'single quantum antiphase' ?
'DQ relaxation' ?
stop_
loop_
_item_examples.case
;
R1
;
stop_
save_
save__Auto_relaxation_list.Relaxation_coherence_type
_item_description.description
;
A code describing the spin(s) involved in the measured relaxation coherence.
;
_item.name '_Auto_relaxation_list.Relaxation_coherence_type'
_item.category_id 'Auto_relaxation_list'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
Iz 'R1 longitudinal'
Sz 'R1 longitudinal'
(I+)+(I-) 'R1rho or R2 transverse'
(S+)+(S-) 'R1rho or R2 transverse'
I+ 'R1rho or R2 transverse'
I- 'R1rho or R2 transverse'
S+ 'R1rho or R2 transverse'
S- 'R1rho or R2 transverse'
(I+S-)+(I-S+) 'ZQ relaxation'
I-S+ 'ZQ relaxation'
I+S- 'ZQ relaxation'
IzSz 'longitudinal spin order'
((I+)+(I-))Sz 'single quantum antiphase'
Iz((S+)+(S-)) 'single quantum antiphase'
I+Sz 'single quantum antiphase'
I-Sz 'single quantum antiphase'
IzS+ 'single quantum antiphase'
IzS- 'single quantum antiphase'
(I+S+)+(I-S-) 'DQ relaxation'
I+S+ 'DQ relaxation'
I-S- 'DQ relaxation'
stop_
loop_
_item_examples.case
;
Iz
;
stop_
save_
save__Auto_relaxation_list.Relaxation_val_units
_item_description.description
;
The units used for the reported relaxation values.
;
_item.name '_Auto_relaxation_list.Relaxation_val_units'
_item.category_id 'Auto_relaxation_list'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'code'
loop_
_item_enumeration.value
_item_enumeration.detail
s-1 ?
ms-1 ?
us-1 ?
ns-1 ?
ps-1 ?
stop_
loop_
_item_examples.case
;
s; s-1; ms
;
stop_
save_
save__Auto_relaxation_list.Rex_units
_item_description.description
;
The units used for the reported R exchange values.
;
_item.name '_Auto_relaxation_list.Rex_units'
_item.category_id 'Auto_relaxation_list'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'code'
loop_
_item_enumeration.value
_item_enumeration.detail
s-1 ?
ms-1 ?
us-1 ?
stop_
save_
save__Auto_relaxation_list.Rex_field_strength
_item_description.description
;
1H spectrometer field strength at which Rex values have been measured.
;
_item.name '_Auto_relaxation_list.Rex_field_strength'
_item.category_id 'Auto_relaxation_list'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
600
;
stop_
save_
save__Auto_relaxation_list.Details
_item_description.description
;
Text describing the reported relaxation data.
;
_item.name '_Auto_relaxation_list.Details'
_item.category_id 'Auto_relaxation_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Auto_relaxation_list.Text_data_format
_item_description.description
;
The data format used to represent the relaxation data as ASCII text in
the text block that is the value to the '_Auto_relaxation_list.Text_data' tag.
;
_item.name '_Auto_relaxation_list.Text_data_format'
_item.category_id 'Auto_relaxation_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Auto_relaxation_list.Text_data
_item_description.description
;
A set of relaxation data formatted as ASCII text.
;
_item.name '_Auto_relaxation_list.Text_data'
_item.category_id 'Auto_relaxation_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save_Auto_relaxation_experiment
_category.description
;
NOT AVAILABLE
;
_category.id 'Auto_relaxation_experiment'
loop_
_category_key.name
'_Auto_relaxation_experiment.Experiment_ID'
'_Auto_relaxation_experiment.Entry_ID'
'_Auto_relaxation_experiment.Auto_relaxation_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'auto_relaxation'
stop_
save_
save__Auto_relaxation_experiment.Experiment_ID
_item_description.description
;
Pointer to '_Experiment.ID'
;
_item.name '_Auto_relaxation_experiment.Experiment_ID'
_item.category_id 'Auto_relaxation_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Auto_relaxation_experiment.Experiment_name
_item_description.description
;
Pointer to a saveframe of the category 'NMR_spectrometer_expt'
;
_item.name '_Auto_relaxation_experiment.Experiment_name'
_item.category_id 'Auto_relaxation_experiment'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Auto_relaxation_experiment.Sample_ID
_item_description.description
;
Pointer to '_Sample.ID'
;
_item.name '_Auto_relaxation_experiment.Sample_ID'
_item.category_id 'Auto_relaxation_experiment'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Auto_relaxation_experiment.Sample_label
_item_description.description
;
Pointer to a saveframe of the category 'sample'
;
_item.name '_Auto_relaxation_experiment.Sample_label'
_item.category_id 'Auto_relaxation_experiment'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Auto_relaxation_experiment.Sample_state
_item_description.description
;
Physical state of the sample.
;
_item.name '_Auto_relaxation_experiment.Sample_state'
_item.category_id 'Auto_relaxation_experiment'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
isotropic ?
anisotropic ?
solid ?
stop_
save_
save__Auto_relaxation_experiment.Sf_ID
_item_description.description
;
Pointer to '_Auto_relaxation_list.Sf_ID'
;
_item.name '_Auto_relaxation_experiment.Sf_ID'
_item.category_id 'Auto_relaxation_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Auto_relaxation_experiment.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Auto_relaxation_experiment.Entry_ID'
_item.category_id 'Auto_relaxation_experiment'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Auto_relaxation_experiment.Auto_relaxation_list_ID
_item_description.description
;
Pointer to '_Auto_relaxation_list.ID'
;
_item.name '_Auto_relaxation_experiment.Auto_relaxation_list_ID'
_item.category_id 'Auto_relaxation_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Auto_relaxation_software
_category.description
;
NOT AVAILABLE
;
_category.id 'Auto_relaxation_software'
loop_
_category_key.name
'_Auto_relaxation_software.Software_ID'
'_Auto_relaxation_software.Entry_ID'
'_Auto_relaxation_software.Auto_relaxation_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'auto_relaxation'
stop_
save_
save__Auto_relaxation_software.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_Auto_relaxation_software.Software_ID'
_item.category_id 'Auto_relaxation_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Auto_relaxation_software.Software_label
_item_description.description
;
Pointer to a saveframe of the category 'software'
;
_item.name '_Auto_relaxation_software.Software_label'
_item.category_id 'Auto_relaxation_software'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Auto_relaxation_software.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_Auto_relaxation_software.Method_ID'
_item.category_id 'Auto_relaxation_software'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Auto_relaxation_software.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_Auto_relaxation_software.Method_label'
_item.category_id 'Auto_relaxation_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Auto_relaxation_software.Sf_ID
_item_description.description
;
Pointer to '_Auto_relaxation_list.Sf_ID'
;
_item.name '_Auto_relaxation_software.Sf_ID'
_item.category_id 'Auto_relaxation_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Auto_relaxation_software.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Auto_relaxation_software.Entry_ID'
_item.category_id 'Auto_relaxation_software'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Auto_relaxation_software.Auto_relaxation_list_ID
_item_description.description
;
Pointer to '_Auto_relaxation_list.ID'
;
_item.name '_Auto_relaxation_software.Auto_relaxation_list_ID'
_item.category_id 'Auto_relaxation_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Auto_relaxation
_category.description
;
NOT AVAILABLE
;
_category.id 'Auto_relaxation'
loop_
_category_key.name
'_Auto_relaxation.ID'
'_Auto_relaxation.Entry_ID'
'_Auto_relaxation.Auto_relaxation_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'auto_relaxation'
stop_
save_
save__Auto_relaxation.ID
_item_description.description
;
Unique identifier for the observed relaxation value.
;
_item.name '_Auto_relaxation.ID'
_item.category_id 'Auto_relaxation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Auto_relaxation.Assembly_ID
_item_description.description
;
Pointer to '_Assembly.ID'
;
_item.name '_Auto_relaxation.Assembly_ID'
_item.category_id 'Auto_relaxation'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Auto_relaxation.Assembly_atom_ID
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Auto_relaxation.Assembly_atom_ID'
_item.category_id 'Auto_relaxation'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Auto_relaxation.Entity_assembly_ID
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Auto_relaxation.Entity_assembly_ID'
_item.category_id 'Auto_relaxation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Auto_relaxation.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Auto_relaxation.Entity_ID'
_item.category_id 'Auto_relaxation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Auto_relaxation.Comp_index_ID
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Auto_relaxation.Comp_index_ID'
_item.category_id 'Auto_relaxation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Auto_relaxation.Seq_ID
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Auto_relaxation.Seq_ID'
_item.category_id 'Auto_relaxation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Auto_relaxation.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Auto_relaxation.Comp_ID'
_item.category_id 'Auto_relaxation'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Auto_relaxation.Atom_ID
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Auto_relaxation.Atom_ID'
_item.category_id 'Auto_relaxation'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Auto_relaxation.Atom_type
_item_description.description
;
The value for this tag is a standard IUPAC abbreviation for an element
(i.e., H, C, P, etc).
;
_item.name '_Auto_relaxation.Atom_type'
_item.category_id 'Auto_relaxation'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Auto_relaxation.Atom_isotope_number
_item_description.description
;
The mass number for the chemical element defined by the tag '_Atom_type'
or any of its related tags.
;
_item.name '_Auto_relaxation.Atom_isotope_number'
_item.category_id 'Auto_relaxation'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Auto_relaxation.Auto_relaxation_val
_item_description.description
;
The relaxation value.
;
_item.name '_Auto_relaxation.Auto_relaxation_val'
_item.category_id 'Auto_relaxation'
_item.mandatory_code yes
_item_type.code 'float'
save_
save__Auto_relaxation.Auto_relaxation_val_err
_item_description.description
;
The estimated error in the reported relaxation value.
;
_item.name '_Auto_relaxation.Auto_relaxation_val_err'
_item.category_id 'Auto_relaxation'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Auto_relaxation.Rex_val
_item_description.description
;
The exchange broadening contribution value.
;
_item.name '_Auto_relaxation.Rex_val'
_item.category_id 'Auto_relaxation'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Auto_relaxation.Rex_val_err
_item_description.description
;
The estimated error in the fitted exchange broadening contribution value.
;
_item.name '_Auto_relaxation.Rex_val_err'
_item.category_id 'Auto_relaxation'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Auto_relaxation.Resonance_ID
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_Auto_relaxation.Resonance_ID'
_item.category_id 'Auto_relaxation'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Auto_relaxation.Auth_entity_assembly_ID
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_Auto_relaxation.Auth_entity_assembly_ID'
_item.category_id 'Auto_relaxation'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Auto_relaxation.Auth_seq_ID
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Auto_relaxation.Auth_seq_ID'
_item.category_id 'Auto_relaxation'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__Auto_relaxation.Auth_comp_ID
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Auto_relaxation.Auth_comp_ID'
_item.category_id 'Auto_relaxation'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__Auto_relaxation.Auth_atom_ID
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Auto_relaxation.Auth_atom_ID'
_item.category_id 'Auto_relaxation'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__Auto_relaxation.Sf_ID
_item_description.description
;
Pointer to '_Auto_relaxation_list.Sf_ID'
;
_item.name '_Auto_relaxation.Sf_ID'
_item.category_id 'Auto_relaxation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Auto_relaxation.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Auto_relaxation.Entry_ID'
_item.category_id 'Auto_relaxation'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Auto_relaxation.Auto_relaxation_list_ID
_item_description.description
;
Pointer to '_Auto_relaxation_list.ID'
;
_item.name '_Auto_relaxation.Auto_relaxation_list_ID'
_item.category_id 'Auto_relaxation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Theoretical_auto_relaxation_list
_category.description
;
Items in the theoretical_auto_relaxation_list category provide information about a list of reported theoretical auto relaxation values.
;
_category.id 'Theoretical_auto_relaxation_list'
loop_
_category_key.name
'_Theoretical_auto_relaxation_list.Entry_ID'
'_Theoretical_auto_relaxation_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'theoretical_auto_relaxation'
stop_
save_
save__Theoretical_auto_relaxation_list.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_Theoretical_auto_relaxation_list.Sf_category'
_item.category_id 'Theoretical_auto_relaxation_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Theoretical_auto_relaxation_list.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_Theoretical_auto_relaxation_list.Sf_framecode'
_item.category_id 'Theoretical_auto_relaxation_list'
_item.mandatory_code yes
_item_type.code 'framecode'
_item_default.value 'auto_relaxation_list_1'
save_
save__Theoretical_auto_relaxation_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Theoretical_auto_relaxation_list.Entry_ID'
_item.category_id 'Theoretical_auto_relaxation_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Theoretical_auto_relaxation_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Theoretical_auto_relaxation_list.Sf_ID' 'Theoretical_auto_relaxation_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Theoretical_auto_relaxation_list.ID
_item_description.description
;
An integer value that uniquely identifies this saveframe of general relaxation
data from other saveframes of this category in an entry.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Theoretical_auto_relaxation_list.ID' 'Theoretical_auto_relaxation_list' yes
'_Theoretical_auto_relaxation_experiment.Theoretical_auto_relaxation_list_ID' 'Theoretical_auto_relaxation_experiment' yes
'_Theoretical_auto_relaxation_software.Theoretical_auto_relaxation_list_ID' 'Theoretical_auto_relaxation_software' yes
'_Theoretical_auto_relaxation.Theoretical_auto_relaxation_list_ID' 'Theoretical_auto_relaxation' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Theoretical_auto_relaxation_experiment.Theoretical_auto_relaxation_list_ID' '_Theoretical_auto_relaxation_list.ID'
'_Theoretical_auto_relaxation_software.Theoretical_auto_relaxation_list_ID' '_Theoretical_auto_relaxation_list.ID'
'_Theoretical_auto_relaxation.Theoretical_auto_relaxation_list_ID' '_Theoretical_auto_relaxation_list.ID'
stop_
_item_type.code 'int'
save_
save__Theoretical_auto_relaxation_list.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Theoretical_auto_relaxation_list.Name'
_item.category_id 'Theoretical_auto_relaxation_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Theoretical_auto_relaxation_list.Data_file_name
_item_description.description
;
The name of the file submitted with this depostion that contains the quantitative
data for this saveframe.
;
_item.name '_Theoretical_auto_relaxation_list.Data_file_name'
_item.category_id 'Theoretical_auto_relaxation_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Theoretical_auto_relaxation_list.Sample_condition_list_ID
_item_description.description
;
Pointer to '_Sample_condition_list.ID'
;
_item.name '_Theoretical_auto_relaxation_list.Sample_condition_list_ID'
_item.category_id 'Theoretical_auto_relaxation_list'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Theoretical_auto_relaxation_list.Sample_condition_list_label
_item_description.description
;
The label for the set of experimental sample conditions used to collect
the data for determination of the general relaxation values.
;
_item.name '_Theoretical_auto_relaxation_list.Sample_condition_list_label'
_item.category_id 'Theoretical_auto_relaxation_list'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Theoretical_auto_relaxation_list.Temp_calibration_method
_item_description.description
;
Method used to calibrate the temperature unit on the NMR spectrometer used
to collect the experimental data.
;
_item.name '_Theoretical_auto_relaxation_list.Temp_calibration_method'
_item.category_id 'Theoretical_auto_relaxation_list'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'text'
loop_
_item_enumeration.value
_item_enumeration.detail
methanol MeOH
'monoethylene glycol' MEG
'no calibration applied' ?
stop_
save_
save__Theoretical_auto_relaxation_list.Temp_control_method
_item_description.description
;
Method used to control the temperature of the sample to eliminate heating
caused by the long spin-lock pulse.
;
_item.name '_Theoretical_auto_relaxation_list.Temp_control_method'
_item.category_id 'Theoretical_auto_relaxation_list'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'text'
loop_
_item_enumeration.value
_item_enumeration.detail
'single scan interleaving' ?
'temperature compensation block' ?
'single scan interleaving and temperature compensation block' ?
'no temperature control applied' ?
stop_
save_
save__Theoretical_auto_relaxation_list.Spectrometer_frequency_1H
_item_description.description
;
The operating proton frequency in MHz of the NMR spectrometer used to collect
the data.
;
_item.name '_Theoretical_auto_relaxation_list.Spectrometer_frequency_1H'
_item.category_id 'Theoretical_auto_relaxation_list'
_item.mandatory_code yes
_item_type.code 'float'
loop_
_item_examples.case
;
600.1283731
;
stop_
save_
save__Theoretical_auto_relaxation_list.Exact_field_strength
_item_description.description
;
The actual spectrometer frequency of the nucleus observed expressed at
a high level of precision.
;
_item.name '_Theoretical_auto_relaxation_list.Exact_field_strength'
_item.category_id 'Theoretical_auto_relaxation_list'
_item.mandatory_code no
_item_type.code 'float'
loop_
_item_examples.case
;
60.777824
;
stop_
save_
save__Theoretical_auto_relaxation_list.Common_relaxation_type_name
_item_description.description
;
Common term used for the type of relaxation phenomena reported.
;
_item.name '_Theoretical_auto_relaxation_list.Common_relaxation_type_name'
_item.category_id 'Theoretical_auto_relaxation_list'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'code'
loop_
_item_enumeration.value
_item_enumeration.detail
R1 ?
R2 ?
R1rho ?
'ZQ relaxation' ?
'longitudinal spin order' ?
'single quantum antiphase' ?
'DQ relaxation' ?
stop_
loop_
_item_examples.case
;
R1
;
stop_
save_
save__Theoretical_auto_relaxation_list.Relaxation_coherence_type
_item_description.description
;
A code describing the spin(s) involved in the measured relaxation coherence.
;
_item.name '_Theoretical_auto_relaxation_list.Relaxation_coherence_type'
_item.category_id 'Theoretical_auto_relaxation_list'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
Iz 'R1 longitudinal'
Sz 'R1 longitudinal'
(I+)+(I-) 'R1rho or R2 transverse'
(S+)+(S-) 'R1rho or R2 transverse'
I+ 'R1rho or R2 transverse'
I- 'R1rho or R2 transverse'
S+ 'R1rho or R2 transverse'
S- 'R1rho or R2 transverse'
(I+S-)+(I-S+) 'ZQ relaxation'
I-S+ 'ZQ relaxation'
I+S- 'ZQ relaxation'
IzSz 'longitudinal spin order'
((I+)+(I-))Sz 'single quantum antiphase'
Iz((S+)+(S-)) 'single quantum antiphase'
I+Sz 'single quantum antiphase'
I-Sz 'single quantum antiphase'
IzS+ 'single quantum antiphase'
IzS- 'single quantum antiphase'
(I+S+)+(I-S-) 'DQ relaxation'
I+S+ 'DQ relaxation'
I-S- 'DQ relaxation'
stop_
loop_
_item_examples.case
;
Iz
;
stop_
save_
save__Theoretical_auto_relaxation_list.Relaxation_val_units
_item_description.description
;
The units used for the reported relaxation values.
;
_item.name '_Theoretical_auto_relaxation_list.Relaxation_val_units'
_item.category_id 'Theoretical_auto_relaxation_list'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'code'
loop_
_item_enumeration.value
_item_enumeration.detail
s-1 ?
ms-1 ?
us-1 ?
ns-1 ?
ps-1 ?
stop_
loop_
_item_examples.case
;
s; s-1; ms
;
stop_
save_
save__Theoretical_auto_relaxation_list.Rex_units
_item_description.description
;
The units used for the reported R exchange values.
;
_item.name '_Theoretical_auto_relaxation_list.Rex_units'
_item.category_id 'Theoretical_auto_relaxation_list'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'code'
loop_
_item_enumeration.value
_item_enumeration.detail
s-1 ?
ms-1 ?
us-1 ?
stop_
save_
save__Theoretical_auto_relaxation_list.Rex_field_strength
_item_description.description
;
1H spectrometer field strength at which Rex values have been measured.
;
_item.name '_Theoretical_auto_relaxation_list.Rex_field_strength'
_item.category_id 'Theoretical_auto_relaxation_list'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
600
;
stop_
save_
save__Theoretical_auto_relaxation_list.Details
_item_description.description
;
Text describing the reported relaxation data.
;
_item.name '_Theoretical_auto_relaxation_list.Details'
_item.category_id 'Theoretical_auto_relaxation_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Theoretical_auto_relaxation_list.Text_data_format
_item_description.description
;
The data format used to represent the relaxation data as ASCII text in
the text block that is the value to the '_Theoretical_auto_relaxation_list.Text_data'
tag.
;
_item.name '_Theoretical_auto_relaxation_list.Text_data_format'
_item.category_id 'Theoretical_auto_relaxation_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Theoretical_auto_relaxation_list.Text_data
_item_description.description
;
A set of relaxation data formatted as ASCII text.
;
_item.name '_Theoretical_auto_relaxation_list.Text_data'
_item.category_id 'Theoretical_auto_relaxation_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save_Theoretical_auto_relaxation_experiment
_category.description
;
Items in the theoretical_auto_relaxation_experiment category may provide pointers to the NMR experiments and samples modeled to generate the data for a set of reported theoretical auto relaxation data.
;
_category.id 'Theoretical_auto_relaxation_experiment'
loop_
_category_key.name
'_Theoretical_auto_relaxation_experiment.Experiment_ID'
'_Theoretical_auto_relaxation_experiment.Entry_ID'
'_Theoretical_auto_relaxation_experiment.Theoretical_auto_relaxation_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'theoretical_auto_relaxation'
stop_
save_
save__Theoretical_auto_relaxation_experiment.Experiment_ID
_item_description.description
;
Pointer to '_Experiment.ID'
;
_item.name '_Theoretical_auto_relaxation_experiment.Experiment_ID'
_item.category_id 'Theoretical_auto_relaxation_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Theoretical_auto_relaxation_experiment.Experiment_name
_item_description.description
;
Pointer to a saveframe of the category 'NMR_spectrometer_expt'
;
_item.name '_Theoretical_auto_relaxation_experiment.Experiment_name'
_item.category_id 'Theoretical_auto_relaxation_experiment'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Theoretical_auto_relaxation_experiment.Sample_ID
_item_description.description
;
Pointer to '_Sample.ID'
;
_item.name '_Theoretical_auto_relaxation_experiment.Sample_ID'
_item.category_id 'Theoretical_auto_relaxation_experiment'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_auto_relaxation_experiment.Sample_label
_item_description.description
;
Pointer to a saveframe of the category 'sample'
;
_item.name '_Theoretical_auto_relaxation_experiment.Sample_label'
_item.category_id 'Theoretical_auto_relaxation_experiment'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Theoretical_auto_relaxation_experiment.Sample_state
_item_description.description
;
Physical state of the sample.
;
_item.name '_Theoretical_auto_relaxation_experiment.Sample_state'
_item.category_id 'Theoretical_auto_relaxation_experiment'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
isotropic ?
anisotropic ?
solid ?
stop_
save_
save__Theoretical_auto_relaxation_experiment.Sf_ID
_item_description.description
;
Pointer to '_Theoretical_auto_relaxation_list.Sf_ID'
;
_item.name '_Theoretical_auto_relaxation_experiment.Sf_ID'
_item.category_id 'Theoretical_auto_relaxation_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Theoretical_auto_relaxation_experiment.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Theoretical_auto_relaxation_experiment.Entry_ID'
_item.category_id 'Theoretical_auto_relaxation_experiment'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Theoretical_auto_relaxation_experiment.Theoretical_auto_relaxation_list_ID
_item_description.description
;
Pointer to '_Theoretical_auto_relaxation_list.ID'
;
_item.name '_Theoretical_auto_relaxation_experiment.Theoretical_auto_relaxation_list_ID'
_item.category_id 'Theoretical_auto_relaxation_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Theoretical_auto_relaxation_software
_category.description
;
Items in the theoretical_auto_relaxation_software category provide pointers to the software category and methods category where descriptions of software applications and methods used to generate the theoretical data.
;
_category.id 'Theoretical_auto_relaxation_software'
loop_
_category_key.name
'_Theoretical_auto_relaxation_software.Software_ID'
'_Theoretical_auto_relaxation_software.Entry_ID'
'_Theoretical_auto_relaxation_software.Theoretical_auto_relaxation_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'theoretical_auto_relaxation'
stop_
save_
save__Theoretical_auto_relaxation_software.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_Theoretical_auto_relaxation_software.Software_ID'
_item.category_id 'Theoretical_auto_relaxation_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Theoretical_auto_relaxation_software.Software_label
_item_description.description
;
Pointer to a saveframe of the category 'software'
;
_item.name '_Theoretical_auto_relaxation_software.Software_label'
_item.category_id 'Theoretical_auto_relaxation_software'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Theoretical_auto_relaxation_software.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_Theoretical_auto_relaxation_software.Method_ID'
_item.category_id 'Theoretical_auto_relaxation_software'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_auto_relaxation_software.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_Theoretical_auto_relaxation_software.Method_label'
_item.category_id 'Theoretical_auto_relaxation_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Theoretical_auto_relaxation_software.Sf_ID
_item_description.description
;
Pointer to '_Theoretical_auto_relaxation_list.Sf_ID'
;
_item.name '_Theoretical_auto_relaxation_software.Sf_ID'
_item.category_id 'Theoretical_auto_relaxation_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Theoretical_auto_relaxation_software.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Theoretical_auto_relaxation_software.Entry_ID'
_item.category_id 'Theoretical_auto_relaxation_software'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Theoretical_auto_relaxation_software.Theoretical_auto_relaxation_list_ID
_item_description.description
;
Pointer to '_Theoretical_auto_relaxation_list.ID'
;
_item.name '_Theoretical_auto_relaxation_software.Theoretical_auto_relaxation_list_ID'
_item.category_id 'Theoretical_auto_relaxation_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Theoretical_auto_relaxation
_category.description
;
Items in the theoretical_auto_relaxation category capture theoretical auto relaxation values for defined nuclei in a molecular assembly.
;
_category.id 'Theoretical_auto_relaxation'
loop_
_category_key.name
'_Theoretical_auto_relaxation.ID'
'_Theoretical_auto_relaxation.Entry_ID'
'_Theoretical_auto_relaxation.Theoretical_auto_relaxation_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'theoretical_auto_relaxation'
stop_
save_
save__Theoretical_auto_relaxation.ID
_item_description.description
;
Unique identifier for the observed relaxation value.
;
_item.name '_Theoretical_auto_relaxation.ID'
_item.category_id 'Theoretical_auto_relaxation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Theoretical_auto_relaxation.Assembly_ID
_item_description.description
;
Pointer to '_Assembly.ID'
;
_item.name '_Theoretical_auto_relaxation.Assembly_ID'
_item.category_id 'Theoretical_auto_relaxation'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_auto_relaxation.Assembly_atom_ID
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Theoretical_auto_relaxation.Assembly_atom_ID'
_item.category_id 'Theoretical_auto_relaxation'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_auto_relaxation.Entity_assembly_ID
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Theoretical_auto_relaxation.Entity_assembly_ID'
_item.category_id 'Theoretical_auto_relaxation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Theoretical_auto_relaxation.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Theoretical_auto_relaxation.Entity_ID'
_item.category_id 'Theoretical_auto_relaxation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Theoretical_auto_relaxation.Comp_index_ID
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Theoretical_auto_relaxation.Comp_index_ID'
_item.category_id 'Theoretical_auto_relaxation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Theoretical_auto_relaxation.Seq_ID
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Theoretical_auto_relaxation.Seq_ID'
_item.category_id 'Theoretical_auto_relaxation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Theoretical_auto_relaxation.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Theoretical_auto_relaxation.Comp_ID'
_item.category_id 'Theoretical_auto_relaxation'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Theoretical_auto_relaxation.Atom_ID
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Theoretical_auto_relaxation.Atom_ID'
_item.category_id 'Theoretical_auto_relaxation'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Theoretical_auto_relaxation.Atom_type
_item_description.description
;
The value for this tag is a standard IUPAC abbreviation for an element
(i.e., H, C, P, etc).
;
_item.name '_Theoretical_auto_relaxation.Atom_type'
_item.category_id 'Theoretical_auto_relaxation'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Theoretical_auto_relaxation.Atom_isotope_number
_item_description.description
;
The mass number for the chemical element defined by the tag '_Atom_type'
or any of its related tags.
;
_item.name '_Theoretical_auto_relaxation.Atom_isotope_number'
_item.category_id 'Theoretical_auto_relaxation'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_auto_relaxation.Auto_relaxation_val
_item_description.description
;
The relaxation value.
;
_item.name '_Theoretical_auto_relaxation.Auto_relaxation_val'
_item.category_id 'Theoretical_auto_relaxation'
_item.mandatory_code yes
_item_type.code 'float'
save_
save__Theoretical_auto_relaxation.Auto_relaxation_val_err
_item_description.description
;
The estimated error in the reported relaxation value.
;
_item.name '_Theoretical_auto_relaxation.Auto_relaxation_val_err'
_item.category_id 'Theoretical_auto_relaxation'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Theoretical_auto_relaxation.Rex_val
_item_description.description
;
The exchange broadening contribution value.
;
_item.name '_Theoretical_auto_relaxation.Rex_val'
_item.category_id 'Theoretical_auto_relaxation'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Theoretical_auto_relaxation.Rex_val_err
_item_description.description
;
The estimated error in the fitted exchange broadening contribution value.
;
_item.name '_Theoretical_auto_relaxation.Rex_val_err'
_item.category_id 'Theoretical_auto_relaxation'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Theoretical_auto_relaxation.Resonance_ID
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_Theoretical_auto_relaxation.Resonance_ID'
_item.category_id 'Theoretical_auto_relaxation'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_auto_relaxation.Auth_entity_assembly_ID
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_Theoretical_auto_relaxation.Auth_entity_assembly_ID'
_item.category_id 'Theoretical_auto_relaxation'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Theoretical_auto_relaxation.Auth_seq_ID
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Theoretical_auto_relaxation.Auth_seq_ID'
_item.category_id 'Theoretical_auto_relaxation'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__Theoretical_auto_relaxation.Auth_comp_ID
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Theoretical_auto_relaxation.Auth_comp_ID'
_item.category_id 'Theoretical_auto_relaxation'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__Theoretical_auto_relaxation.Auth_atom_ID
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Theoretical_auto_relaxation.Auth_atom_ID'
_item.category_id 'Theoretical_auto_relaxation'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__Theoretical_auto_relaxation.Sf_ID
_item_description.description
;
Pointer to '_Theoretical_auto_relaxation_list.Sf_ID'
;
_item.name '_Theoretical_auto_relaxation.Sf_ID'
_item.category_id 'Theoretical_auto_relaxation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Theoretical_auto_relaxation.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Theoretical_auto_relaxation.Entry_ID'
_item.category_id 'Theoretical_auto_relaxation'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Theoretical_auto_relaxation.Theoretical_auto_relaxation_list_ID
_item_description.description
;
Pointer to '_Theoretical_auto_relaxation_list.ID'
;
_item.name '_Theoretical_auto_relaxation.Theoretical_auto_relaxation_list_ID'
_item.category_id 'Theoretical_auto_relaxation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Dipole_dipole_relax_list
_category.description
;
Items in the dipole_dipole_relax_list category provide information about a list of reported dipole-dipole relaxation values.
;
_category.id 'Dipole_dipole_relax_list'
loop_
_category_key.name
'_Dipole_dipole_relax_list.Entry_ID'
'_Dipole_dipole_relax_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'dipole_dipole_relaxation'
stop_
save_
save__Dipole_dipole_relax_list.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_Dipole_dipole_relax_list.Sf_category'
_item.category_id 'Dipole_dipole_relax_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Dipole_dipole_relax_list.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_Dipole_dipole_relax_list.Sf_framecode'
_item.category_id 'Dipole_dipole_relax_list'
_item.mandatory_code yes
_item_type.code 'framecode'
_item_default.value 'dipole_dipole_relaxation_list_1'
save_
save__Dipole_dipole_relax_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Dipole_dipole_relax_list.Entry_ID'
_item.category_id 'Dipole_dipole_relax_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Dipole_dipole_relax_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Dipole_dipole_relax_list.Sf_ID' 'Dipole_dipole_relax_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Dipole_dipole_relax_list.ID
_item_description.description
;
Unique identifier for the list of Dipole-dipole relaxation values.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Dipole_dipole_relax_list.ID' 'Dipole_dipole_relax_list' yes
'_Dipole_dipole_relax_experiment.Dipole_dipole_relax_list_ID' 'Dipole_dipole_relax_experiment' yes
'_Dipole_dipole_relax_software.Dipole_dipole_relax_list_ID' 'Dipole_dipole_relax_software' yes
'_Dipole_dipole_relax.Dipole_dipole_relax_list_ID' 'Dipole_dipole_relax' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Dipole_dipole_relax_experiment.Dipole_dipole_relax_list_ID' '_Dipole_dipole_relax_list.ID'
'_Dipole_dipole_relax_software.Dipole_dipole_relax_list_ID' '_Dipole_dipole_relax_list.ID'
'_Dipole_dipole_relax.Dipole_dipole_relax_list_ID' '_Dipole_dipole_relax_list.ID'
stop_
_item_type.code 'int'
save_
save__Dipole_dipole_relax_list.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Dipole_dipole_relax_list.Name'
_item.category_id 'Dipole_dipole_relax_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Dipole_dipole_relax_list.Data_file_name
_item_description.description
;
The name of the file submitted with this depostion that contains the quantitative
data for this saveframe.
;
_item.name '_Dipole_dipole_relax_list.Data_file_name'
_item.category_id 'Dipole_dipole_relax_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Dipole_dipole_relax_list.Sample_condition_list_ID
_item_description.description
;
Pointer to '_Sample_condition_list.ID'
;
_item.name '_Dipole_dipole_relax_list.Sample_condition_list_ID'
_item.category_id 'Dipole_dipole_relax_list'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Dipole_dipole_relax_list.Sample_condition_list_label
_item_description.description
;
The label for the set of experimental sample conditions used to collect
the data for determination of the dipole-dipole relaxation values.
;
_item.name '_Dipole_dipole_relax_list.Sample_condition_list_label'
_item.category_id 'Dipole_dipole_relax_list'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Dipole_dipole_relax_list.Spectrometer_frequency_1H
_item_description.description
;
The operating proton frequency in MHz of the NMR spectrometer used to collect
the data.
;
_item.name '_Dipole_dipole_relax_list.Spectrometer_frequency_1H'
_item.category_id 'Dipole_dipole_relax_list'
_item.mandatory_code yes
_item_type.code 'float'
loop_
_item_examples.case
;
600.1283731
;
stop_
save_
save__Dipole_dipole_relax_list.Val_units
_item_description.description
;
The units used for the reported dipole-dipole relaxation values.
;
_item.name '_Dipole_dipole_relax_list.Val_units'
_item.category_id 'Dipole_dipole_relax_list'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'code'
loop_
_item_enumeration.value
_item_enumeration.detail
s-1 ?
ms-1 ?
us-1 ?
stop_
save_
save__Dipole_dipole_relax_list.Details
_item_description.description
;
Text describing the reported dipole-dipole relaxation data.
;
_item.name '_Dipole_dipole_relax_list.Details'
_item.category_id 'Dipole_dipole_relax_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Dipole_dipole_relax_list.Text_data_format
_item_description.description
;
The data format used to represent the dipole-dipole relaxation data as
ASCII text in the text block that is the value to the '_Dipole_dipole_relax_list.Text_data'
tag.
;
_item.name '_Dipole_dipole_relax_list.Text_data_format'
_item.category_id 'Dipole_dipole_relax_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Dipole_dipole_relax_list.Text_data
_item_description.description
;
A set of dipole-dipole relaxation data formatted as ASCII text.
;
_item.name '_Dipole_dipole_relax_list.Text_data'
_item.category_id 'Dipole_dipole_relax_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save_Dipole_dipole_relax_experiment
_category.description
;
Items in the dipole_dipole_relax_experiment category provide pointers to the NMR experiments and samples used to collect the data for a set of reported dipole-dipole relaxation values.
;
_category.id 'Dipole_dipole_relax_experiment'
loop_
_category_key.name
'_Dipole_dipole_relax_experiment.Experiment_ID'
'_Dipole_dipole_relax_experiment.Entry_ID'
'_Dipole_dipole_relax_experiment.Dipole_dipole_relax_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'dipole_dipole_relaxation'
stop_
save_
save__Dipole_dipole_relax_experiment.Experiment_ID
_item_description.description
;
Pointer to '_Experiment.ID'
;
_item.name '_Dipole_dipole_relax_experiment.Experiment_ID'
_item.category_id 'Dipole_dipole_relax_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Dipole_dipole_relax_experiment.Experiment_name
_item_description.description
;
Pointer to a saveframe of the category 'NMR_spectrometer_expt'
;
_item.name '_Dipole_dipole_relax_experiment.Experiment_name'
_item.category_id 'Dipole_dipole_relax_experiment'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Dipole_dipole_relax_experiment.Sample_ID
_item_description.description
;
Pointer to '_Sample.ID'
;
_item.name '_Dipole_dipole_relax_experiment.Sample_ID'
_item.category_id 'Dipole_dipole_relax_experiment'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Dipole_dipole_relax_experiment.Sample_label
_item_description.description
;
Pointer to a saveframe of the category 'sample'
;
_item.name '_Dipole_dipole_relax_experiment.Sample_label'
_item.category_id 'Dipole_dipole_relax_experiment'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Dipole_dipole_relax_experiment.Sample_state
_item_description.description
;
Physical state of the sample either anisotropic or isotropic.
;
_item.name '_Dipole_dipole_relax_experiment.Sample_state'
_item.category_id 'Dipole_dipole_relax_experiment'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
isotropic ?
anisotropic ?
solid ?
stop_
save_
save__Dipole_dipole_relax_experiment.Sf_ID
_item_description.description
;
Pointer to '_Dipole_dipole_relax_list.Sf_ID'
;
_item.name '_Dipole_dipole_relax_experiment.Sf_ID'
_item.category_id 'Dipole_dipole_relax_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Dipole_dipole_relax_experiment.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Dipole_dipole_relax_experiment.Entry_ID'
_item.category_id 'Dipole_dipole_relax_experiment'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Dipole_dipole_relax_experiment.Dipole_dipole_relax_list_ID
_item_description.description
;
Pointer to '_Dipole_dipole_relax_list.ID'
;
_item.name '_Dipole_dipole_relax_experiment.Dipole_dipole_relax_list_ID'
_item.category_id 'Dipole_dipole_relax_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Dipole_dipole_relax_software
_category.description
;
Items in the dipole_dipole_relax_software category provide pointers to the software category and methods category where descriptions of software applications and methods can be found.
;
_category.id 'Dipole_dipole_relax_software'
loop_
_category_key.name
'_Dipole_dipole_relax_software.Software_ID'
'_Dipole_dipole_relax_software.Entry_ID'
'_Dipole_dipole_relax_software.Dipole_dipole_relax_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'dipole_dipole_relaxation'
stop_
save_
save__Dipole_dipole_relax_software.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_Dipole_dipole_relax_software.Software_ID'
_item.category_id 'Dipole_dipole_relax_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Dipole_dipole_relax_software.Software_label
_item_description.description
;
Pointer to a saveframe of the category 'software'
;
_item.name '_Dipole_dipole_relax_software.Software_label'
_item.category_id 'Dipole_dipole_relax_software'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Dipole_dipole_relax_software.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_Dipole_dipole_relax_software.Method_ID'
_item.category_id 'Dipole_dipole_relax_software'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Dipole_dipole_relax_software.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_Dipole_dipole_relax_software.Method_label'
_item.category_id 'Dipole_dipole_relax_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Dipole_dipole_relax_software.Sf_ID
_item_description.description
;
Pointer to '_Dipole_dipole_relax_list.Sf_ID'
;
_item.name '_Dipole_dipole_relax_software.Sf_ID'
_item.category_id 'Dipole_dipole_relax_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Dipole_dipole_relax_software.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Dipole_dipole_relax_software.Entry_ID'
_item.category_id 'Dipole_dipole_relax_software'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Dipole_dipole_relax_software.Dipole_dipole_relax_list_ID
_item_description.description
;
Pointer to '_Dipole_dipole_relax_list.ID'
;
_item.name '_Dipole_dipole_relax_software.Dipole_dipole_relax_list_ID'
_item.category_id 'Dipole_dipole_relax_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Dipole_dipole_relax
_category.description
;
Items in the dipole_dipole_relax category describe the dipole-dipole relaxation values assigned to a molecular assembly.
;
_category.id 'Dipole_dipole_relax'
loop_
_category_key.name
'_Dipole_dipole_relax.ID'
'_Dipole_dipole_relax.Entry_ID'
'_Dipole_dipole_relax.Dipole_dipole_relax_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'dipole_dipole_relaxation'
stop_
save_
save__Dipole_dipole_relax.ID
_item_description.description
;
Unique identifier for the observed dipole-dipole relaxation value.
;
_item.name '_Dipole_dipole_relax.ID'
_item.category_id 'Dipole_dipole_relax'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Dipole_dipole_relax.Assembly_atom_ID_1
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Dipole_dipole_relax.Assembly_atom_ID_1'
_item.category_id 'Dipole_dipole_relax'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Dipole_dipole_relax.Entity_assembly_ID_1
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Dipole_dipole_relax.Entity_assembly_ID_1'
_item.category_id 'Dipole_dipole_relax'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Dipole_dipole_relax.Entity_ID_1
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Dipole_dipole_relax.Entity_ID_1'
_item.category_id 'Dipole_dipole_relax'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Dipole_dipole_relax.Comp_index_ID_1
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Dipole_dipole_relax.Comp_index_ID_1'
_item.category_id 'Dipole_dipole_relax'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Dipole_dipole_relax.Seq_ID_1
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Dipole_dipole_relax.Seq_ID_1'
_item.category_id 'Dipole_dipole_relax'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Dipole_dipole_relax.Comp_ID_1
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Dipole_dipole_relax.Comp_ID_1'
_item.category_id 'Dipole_dipole_relax'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Dipole_dipole_relax.Atom_ID_1
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Dipole_dipole_relax.Atom_ID_1'
_item.category_id 'Dipole_dipole_relax'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Dipole_dipole_relax.Atom_type_1
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_Dipole_dipole_relax.Atom_type_1'
_item.category_id 'Dipole_dipole_relax'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Dipole_dipole_relax.Atom_isotope_number_1
_item_description.description
;
The mass number for the chemical element defined by the tag '_Atom_type'
or any of its related tags.
;
_item.name '_Dipole_dipole_relax.Atom_isotope_number_1'
_item.category_id 'Dipole_dipole_relax'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Dipole_dipole_relax.Assembly_atom_ID_2
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Dipole_dipole_relax.Assembly_atom_ID_2'
_item.category_id 'Dipole_dipole_relax'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Dipole_dipole_relax.Entity_assembly_ID_2
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Dipole_dipole_relax.Entity_assembly_ID_2'
_item.category_id 'Dipole_dipole_relax'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Dipole_dipole_relax.Entity_ID_2
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Dipole_dipole_relax.Entity_ID_2'
_item.category_id 'Dipole_dipole_relax'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Dipole_dipole_relax.Comp_index_ID_2
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Dipole_dipole_relax.Comp_index_ID_2'
_item.category_id 'Dipole_dipole_relax'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Dipole_dipole_relax.Seq_ID_2
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Dipole_dipole_relax.Seq_ID_2'
_item.category_id 'Dipole_dipole_relax'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Dipole_dipole_relax.Comp_ID_2
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Dipole_dipole_relax.Comp_ID_2'
_item.category_id 'Dipole_dipole_relax'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Dipole_dipole_relax.Atom_ID_2
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Dipole_dipole_relax.Atom_ID_2'
_item.category_id 'Dipole_dipole_relax'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Dipole_dipole_relax.Atom_type_2
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_Dipole_dipole_relax.Atom_type_2'
_item.category_id 'Dipole_dipole_relax'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Dipole_dipole_relax.Atom_isotope_number_2
_item_description.description
;
The mass number for the chemical element defined by the tag '_Atom_type'
or any of its related tags.
;
_item.name '_Dipole_dipole_relax.Atom_isotope_number_2'
_item.category_id 'Dipole_dipole_relax'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Dipole_dipole_relax.Val
_item_description.description
;
The dipole-dipole relaxation value.
;
_item.name '_Dipole_dipole_relax.Val'
_item.category_id 'Dipole_dipole_relax'
_item.mandatory_code yes
_item_type.code 'float'
save_
save__Dipole_dipole_relax.Val_err
_item_description.description
;
The estimated error in the reported dipole-dipole relaxation value.
;
_item.name '_Dipole_dipole_relax.Val_err'
_item.category_id 'Dipole_dipole_relax'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Dipole_dipole_relax.Resonance_ID_1
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_Dipole_dipole_relax.Resonance_ID_1'
_item.category_id 'Dipole_dipole_relax'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Dipole_dipole_relax.Resonance_ID_2
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_Dipole_dipole_relax.Resonance_ID_2'
_item.category_id 'Dipole_dipole_relax'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Dipole_dipole_relax.Auth_entity_assembly_ID_1
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_Dipole_dipole_relax.Auth_entity_assembly_ID_1'
_item.category_id 'Dipole_dipole_relax'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Dipole_dipole_relax.Auth_seq_ID_1
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Dipole_dipole_relax.Auth_seq_ID_1'
_item.category_id 'Dipole_dipole_relax'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__Dipole_dipole_relax.Auth_comp_ID_1
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Dipole_dipole_relax.Auth_comp_ID_1'
_item.category_id 'Dipole_dipole_relax'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__Dipole_dipole_relax.Auth_atom_ID_1
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Dipole_dipole_relax.Auth_atom_ID_1'
_item.category_id 'Dipole_dipole_relax'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__Dipole_dipole_relax.Auth_entity_assembly_ID_2
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_Dipole_dipole_relax.Auth_entity_assembly_ID_2'
_item.category_id 'Dipole_dipole_relax'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Dipole_dipole_relax.Auth_seq_ID_2
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Dipole_dipole_relax.Auth_seq_ID_2'
_item.category_id 'Dipole_dipole_relax'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__Dipole_dipole_relax.Auth_comp_ID_2
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Dipole_dipole_relax.Auth_comp_ID_2'
_item.category_id 'Dipole_dipole_relax'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__Dipole_dipole_relax.Auth_atom_ID_2
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Dipole_dipole_relax.Auth_atom_ID_2'
_item.category_id 'Dipole_dipole_relax'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__Dipole_dipole_relax.Sf_ID
_item_description.description
;
Pointer to '_Dipole_dipole_relax_list.Sf_ID'
;
_item.name '_Dipole_dipole_relax.Sf_ID'
_item.category_id 'Dipole_dipole_relax'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Dipole_dipole_relax.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Dipole_dipole_relax.Entry_ID'
_item.category_id 'Dipole_dipole_relax'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Dipole_dipole_relax.Dipole_dipole_relax_list_ID
_item_description.description
;
Pointer to '_Dipole_dipole_relax_list.ID'
;
_item.name '_Dipole_dipole_relax.Dipole_dipole_relax_list_ID'
_item.category_id 'Dipole_dipole_relax'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Cross_correlation_DD_list
_category.description
;
Items in the cross_correlation_DD_list category provide information about a list of reported dipole-dipole cross correlation values.
;
_category.id 'Cross_correlation_DD_list'
loop_
_category_key.name
'_Cross_correlation_DD_list.Entry_ID'
'_Cross_correlation_DD_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'dipole_dipole_cross_correlations'
stop_
save_
save__Cross_correlation_DD_list.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_Cross_correlation_DD_list.Sf_category'
_item.category_id 'Cross_correlation_DD_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Cross_correlation_DD_list.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_Cross_correlation_DD_list.Sf_framecode'
_item.category_id 'Cross_correlation_DD_list'
_item.mandatory_code yes
_item_type.code 'framecode'
_item_default.value 'DD_cross_correlation_relaxation_list_1'
save_
save__Cross_correlation_DD_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Cross_correlation_DD_list.Entry_ID'
_item.category_id 'Cross_correlation_DD_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Cross_correlation_DD_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Cross_correlation_DD_list.Sf_ID' 'Cross_correlation_DD_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Cross_correlation_DD_list.ID
_item_description.description
;
Unique identifier for the list of cross-correlation values.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Cross_correlation_DD_list.ID' 'Cross_correlation_DD_list' yes
'_Cross_correlation_DD_experiment.Cross_correlation_DD_list_ID' 'Cross_correlation_DD_experiment' yes
'_Cross_correlation_DD_software.Cross_correlation_DD_list_ID' 'Cross_correlation_DD_software' yes
'_Cross_correlation_DD.Cross_correlation_DD_list_ID' 'Cross_correlation_DD' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Cross_correlation_DD_experiment.Cross_correlation_DD_list_ID' '_Cross_correlation_DD_list.ID'
'_Cross_correlation_DD_software.Cross_correlation_DD_list_ID' '_Cross_correlation_DD_list.ID'
'_Cross_correlation_DD.Cross_correlation_DD_list_ID' '_Cross_correlation_DD_list.ID'
stop_
_item_type.code 'int'
save_
save__Cross_correlation_DD_list.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Cross_correlation_DD_list.Name'
_item.category_id 'Cross_correlation_DD_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Cross_correlation_DD_list.Data_file_name
_item_description.description
;
The name of the file submitted with this depostion that contains the quantitative
data for this saveframe.
;
_item.name '_Cross_correlation_DD_list.Data_file_name'
_item.category_id 'Cross_correlation_DD_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Cross_correlation_DD_list.Sample_condition_list_ID
_item_description.description
;
Pointer to '_Sample_condition_list.ID'
;
_item.name '_Cross_correlation_DD_list.Sample_condition_list_ID'
_item.category_id 'Cross_correlation_DD_list'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Cross_correlation_DD_list.Sample_condition_list_label
_item_description.description
;
The label for the set of experimental sample conditions used to collect
the data for determination of the cross-correlation values.
;
_item.name '_Cross_correlation_DD_list.Sample_condition_list_label'
_item.category_id 'Cross_correlation_DD_list'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Cross_correlation_DD_list.Spectrometer_frequency_1H
_item_description.description
;
The operating proton frequency in MHz of the NMR spectrometer used to collect
the data.
;
_item.name '_Cross_correlation_DD_list.Spectrometer_frequency_1H'
_item.category_id 'Cross_correlation_DD_list'
_item.mandatory_code yes
_item_type.code 'float'
loop_
_item_examples.case
;
600.1283731
;
stop_
save_
save__Cross_correlation_DD_list.Val_units
_item_description.description
;
Units for the cross correlation values reported.
;
_item.name '_Cross_correlation_DD_list.Val_units'
_item.category_id 'Cross_correlation_DD_list'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'code'
loop_
_item_enumeration.value
_item_enumeration.detail
s-1 ?
ms-1 ?
us-1 ?
stop_
loop_
_item_examples.case
;
s-1
;
stop_
save_
save__Cross_correlation_DD_list.Details
_item_description.description
;
Text describing the reported cross correlation data.
;
_item.name '_Cross_correlation_DD_list.Details'
_item.category_id 'Cross_correlation_DD_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Cross_correlation_DD_list.Text_data_format
_item_description.description
;
The data format used to represent the cross-correlation dipole-dipole relaxation
data as ASCII text in the text block that is the value to the '_Cross_correlation_DD_list.Text_data'
tag.
;
_item.name '_Cross_correlation_DD_list.Text_data_format'
_item.category_id 'Cross_correlation_DD_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Cross_correlation_DD_list.Text_data
_item_description.description
;
A set of cross-correlation dipole-dipole relaxation data formatted as ASCII
text.
;
_item.name '_Cross_correlation_DD_list.Text_data'
_item.category_id 'Cross_correlation_DD_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save_Cross_correlation_DD_experiment
_category.description
;
Items in the cross_correlation_DD_experiment category provide pointers to the NMR experiments and samples used to collect the data for a set of reported cross-correlation dipole-dipole relaxation values.
;
_category.id 'Cross_correlation_DD_experiment'
loop_
_category_key.name
'_Cross_correlation_DD_experiment.Experiment_ID'
'_Cross_correlation_DD_experiment.Entry_ID'
'_Cross_correlation_DD_experiment.Cross_correlation_DD_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'dipole_dipole_cross_correlations'
stop_
save_
save__Cross_correlation_DD_experiment.Experiment_ID
_item_description.description
;
Pointer to '_Experiment.ID'
;
_item.name '_Cross_correlation_DD_experiment.Experiment_ID'
_item.category_id 'Cross_correlation_DD_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Cross_correlation_DD_experiment.Experiment_name
_item_description.description
;
Pointer to a saveframe of the category 'NMR_spectrometer_expt'
;
_item.name '_Cross_correlation_DD_experiment.Experiment_name'
_item.category_id 'Cross_correlation_DD_experiment'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Cross_correlation_DD_experiment.Sample_ID
_item_description.description
;
Pointer to '_Sample.ID'
;
_item.name '_Cross_correlation_DD_experiment.Sample_ID'
_item.category_id 'Cross_correlation_DD_experiment'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Cross_correlation_DD_experiment.Sample_label
_item_description.description
;
Pointer to a saveframe of the category 'sample'
;
_item.name '_Cross_correlation_DD_experiment.Sample_label'
_item.category_id 'Cross_correlation_DD_experiment'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Cross_correlation_DD_experiment.Sample_state
_item_description.description
;
Physical state of the sample either anisotropic or isotropic.
;
_item.name '_Cross_correlation_DD_experiment.Sample_state'
_item.category_id 'Cross_correlation_DD_experiment'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
isotropic ?
anisotropic ?
solid ?
stop_
save_
save__Cross_correlation_DD_experiment.Sf_ID
_item_description.description
;
Pointer to '_Cross_correlation_DD_list.Sf_ID'
;
_item.name '_Cross_correlation_DD_experiment.Sf_ID'
_item.category_id 'Cross_correlation_DD_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Cross_correlation_DD_experiment.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Cross_correlation_DD_experiment.Entry_ID'
_item.category_id 'Cross_correlation_DD_experiment'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Cross_correlation_DD_experiment.Cross_correlation_DD_list_ID
_item_description.description
;
Pointer to '_Cross_correlation_DD_list.ID'
;
_item.name '_Cross_correlation_DD_experiment.Cross_correlation_DD_list_ID'
_item.category_id 'Cross_correlation_DD_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Cross_correlation_DD_software
_category.description
;
Items in the cross_correlation_DD_software category provide pointers to the software category and methods category where descriptions of software applications and methods can be found.
;
_category.id 'Cross_correlation_DD_software'
loop_
_category_key.name
'_Cross_correlation_DD_software.Software_ID'
'_Cross_correlation_DD_software.Entry_ID'
'_Cross_correlation_DD_software.Cross_correlation_DD_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'dipole_dipole_cross_correlations'
stop_
save_
save__Cross_correlation_DD_software.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_Cross_correlation_DD_software.Software_ID'
_item.category_id 'Cross_correlation_DD_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Cross_correlation_DD_software.Software_label
_item_description.description
;
Pointer to a saveframe of the category 'software'
;
_item.name '_Cross_correlation_DD_software.Software_label'
_item.category_id 'Cross_correlation_DD_software'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Cross_correlation_DD_software.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_Cross_correlation_DD_software.Method_ID'
_item.category_id 'Cross_correlation_DD_software'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Cross_correlation_DD_software.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_Cross_correlation_DD_software.Method_label'
_item.category_id 'Cross_correlation_DD_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Cross_correlation_DD_software.Sf_ID
_item_description.description
;
Pointer to '_Cross_correlation_DD_list.Sf_ID'
;
_item.name '_Cross_correlation_DD_software.Sf_ID'
_item.category_id 'Cross_correlation_DD_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Cross_correlation_DD_software.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Cross_correlation_DD_software.Entry_ID'
_item.category_id 'Cross_correlation_DD_software'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Cross_correlation_DD_software.Cross_correlation_DD_list_ID
_item_description.description
;
Pointer to '_Cross_correlation_DD_list.ID'
;
_item.name '_Cross_correlation_DD_software.Cross_correlation_DD_list_ID'
_item.category_id 'Cross_correlation_DD_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Cross_correlation_DD
_category.description
;
Items in the cross_correlation_DD category describe the dipole-dipole cross-correlation values assigned to a molecular assembly.
;
_category.id 'Cross_correlation_DD'
loop_
_category_key.name
'_Cross_correlation_DD.ID'
'_Cross_correlation_DD.Entry_ID'
'_Cross_correlation_DD.Cross_correlation_DD_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'dipole_dipole_cross_correlations'
stop_
save_
save__Cross_correlation_DD.ID
_item_description.description
;
Unique identifier for the observed cross-correlation value.
;
_item.name '_Cross_correlation_DD.ID'
_item.category_id 'Cross_correlation_DD'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Cross_correlation_DD.Dipole_1_assembly_atom_ID_1
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Cross_correlation_DD.Dipole_1_assembly_atom_ID_1'
_item.category_id 'Cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Cross_correlation_DD.Dipole_1_entity_assembly_ID_1
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Cross_correlation_DD.Dipole_1_entity_assembly_ID_1'
_item.category_id 'Cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Cross_correlation_DD.Dipole_1_entity_ID_1
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Cross_correlation_DD.Dipole_1_entity_ID_1'
_item.category_id 'Cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Cross_correlation_DD.Dipole_1_comp_index_ID_1
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Cross_correlation_DD.Dipole_1_comp_index_ID_1'
_item.category_id 'Cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Cross_correlation_DD.Dipole_1_seq_ID_1
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Cross_correlation_DD.Dipole_1_seq_ID_1'
_item.category_id 'Cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Cross_correlation_DD.Dipole_1_comp_ID_1
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Cross_correlation_DD.Dipole_1_comp_ID_1'
_item.category_id 'Cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Cross_correlation_DD.Dipole_1_atom_ID_1
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Cross_correlation_DD.Dipole_1_atom_ID_1'
_item.category_id 'Cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'atcode'
save_
save__Cross_correlation_DD.Dipole_1_atom_type_1
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_Cross_correlation_DD.Dipole_1_atom_type_1'
_item.category_id 'Cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Cross_correlation_DD.Dipole_1_atom_isotope_number_1
_item_description.description
;
The mass number for the chemical element defined by the tag '_Atom_type'
or any of its related tags.
;
_item.name '_Cross_correlation_DD.Dipole_1_atom_isotope_number_1'
_item.category_id 'Cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Cross_correlation_DD.Dipole_1_assembly_atom_ID_2
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Cross_correlation_DD.Dipole_1_assembly_atom_ID_2'
_item.category_id 'Cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Cross_correlation_DD.Dipole_1_entity_assembly_ID_2
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Cross_correlation_DD.Dipole_1_entity_assembly_ID_2'
_item.category_id 'Cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Cross_correlation_DD.Dipole_1_entity_ID_2
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Cross_correlation_DD.Dipole_1_entity_ID_2'
_item.category_id 'Cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Cross_correlation_DD.Dipole_1_comp_index_ID_2
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Cross_correlation_DD.Dipole_1_comp_index_ID_2'
_item.category_id 'Cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Cross_correlation_DD.Dipole_1_seq_ID_2
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Cross_correlation_DD.Dipole_1_seq_ID_2'
_item.category_id 'Cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Cross_correlation_DD.Dipole_1_comp_ID_2
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Cross_correlation_DD.Dipole_1_comp_ID_2'
_item.category_id 'Cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Cross_correlation_DD.Dipole_1_atom_ID_2
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Cross_correlation_DD.Dipole_1_atom_ID_2'
_item.category_id 'Cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'atcode'
save_
save__Cross_correlation_DD.Dipole_1_atom_type_2
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_Cross_correlation_DD.Dipole_1_atom_type_2'
_item.category_id 'Cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Cross_correlation_DD.Dipole_1_atom_isotope_number_2
_item_description.description
;
The mass number for the chemical element defined by the tag '_Atom_type'
or any of its related tags.
;
_item.name '_Cross_correlation_DD.Dipole_1_atom_isotope_number_2'
_item.category_id 'Cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Cross_correlation_DD.Dipole_2_assembly_atom_ID_1
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Cross_correlation_DD.Dipole_2_assembly_atom_ID_1'
_item.category_id 'Cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Cross_correlation_DD.Dipole_2_entity_assembly_ID_1
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Cross_correlation_DD.Dipole_2_entity_assembly_ID_1'
_item.category_id 'Cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Cross_correlation_DD.Dipole_2_entity_ID_1
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Cross_correlation_DD.Dipole_2_entity_ID_1'
_item.category_id 'Cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Cross_correlation_DD.Dipole_2_comp_index_ID_1
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Cross_correlation_DD.Dipole_2_comp_index_ID_1'
_item.category_id 'Cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Cross_correlation_DD.Dipole_2_seq_ID_1
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Cross_correlation_DD.Dipole_2_seq_ID_1'
_item.category_id 'Cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Cross_correlation_DD.Dipole_2_comp_ID_1
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Cross_correlation_DD.Dipole_2_comp_ID_1'
_item.category_id 'Cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Cross_correlation_DD.Dipole_2_atom_ID_1
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Cross_correlation_DD.Dipole_2_atom_ID_1'
_item.category_id 'Cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'atcode'
save_
save__Cross_correlation_DD.Dipole_2_atom_type_1
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_Cross_correlation_DD.Dipole_2_atom_type_1'
_item.category_id 'Cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Cross_correlation_DD.Dipole_2_atom_isotope_number_1
_item_description.description
;
The mass number for the chemical element defined by the tag '_Atom_type'
or any of its related tags.
;
_item.name '_Cross_correlation_DD.Dipole_2_atom_isotope_number_1'
_item.category_id 'Cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Cross_correlation_DD.Dipole_2_assembly_atom_ID_2
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Cross_correlation_DD.Dipole_2_assembly_atom_ID_2'
_item.category_id 'Cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Cross_correlation_DD.Dipole_2_entity_assembly_ID_2
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Cross_correlation_DD.Dipole_2_entity_assembly_ID_2'
_item.category_id 'Cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Cross_correlation_DD.Dipole_2_entity_ID_2
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Cross_correlation_DD.Dipole_2_entity_ID_2'
_item.category_id 'Cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Cross_correlation_DD.Dipole_2_chem_comp_index_ID_2
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Cross_correlation_DD.Dipole_2_chem_comp_index_ID_2'
_item.category_id 'Cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Cross_correlation_DD.Dipole_2_seq_ID_2
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Cross_correlation_DD.Dipole_2_seq_ID_2'
_item.category_id 'Cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Cross_correlation_DD.Dipole_2_comp_ID_2
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Cross_correlation_DD.Dipole_2_comp_ID_2'
_item.category_id 'Cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Cross_correlation_DD.Dipole_2_atom_ID_2
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Cross_correlation_DD.Dipole_2_atom_ID_2'
_item.category_id 'Cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'atcode'
save_
save__Cross_correlation_DD.Dipole_2_atom_type_2
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_Cross_correlation_DD.Dipole_2_atom_type_2'
_item.category_id 'Cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Cross_correlation_DD.Dipole_2_atom_isotope_number_2
_item_description.description
;
The mass number for the chemical element defined by the tag '_Atom_type'
or any of its related tags.
;
_item.name '_Cross_correlation_DD.Dipole_2_atom_isotope_number_2'
_item.category_id 'Cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Cross_correlation_DD.Val
_item_description.description
;
The cross-correlation dipole-dipole relaxation value.
;
_item.name '_Cross_correlation_DD.Val'
_item.category_id 'Cross_correlation_DD'
_item.mandatory_code yes
_item_type.code 'float'
save_
save__Cross_correlation_DD.Val_err
_item_description.description
;
The estimated error in the reported cross-correlation dipole-dipole relaxation
value.
;
_item.name '_Cross_correlation_DD.Val_err'
_item.category_id 'Cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Cross_correlation_DD.Dipole_1_Resonance_ID_1
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_Cross_correlation_DD.Dipole_1_Resonance_ID_1'
_item.category_id 'Cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Cross_correlation_DD.Dipole_1_Resonance_ID_2
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_Cross_correlation_DD.Dipole_1_Resonance_ID_2'
_item.category_id 'Cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Cross_correlation_DD.Dipole_2_Resonance_ID_1
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_Cross_correlation_DD.Dipole_2_Resonance_ID_1'
_item.category_id 'Cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Cross_correlation_DD.Dipole_2_Resonance_ID_2
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_Cross_correlation_DD.Dipole_2_Resonance_ID_2'
_item.category_id 'Cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Cross_correlation_DD.Dipole_1_auth_entity_assembly_ID_1
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_Cross_correlation_DD.Dipole_1_auth_entity_assembly_ID_1'
_item.category_id 'Cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Cross_correlation_DD.Dipole_1_auth_seq_ID_1
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Cross_correlation_DD.Dipole_1_auth_seq_ID_1'
_item.category_id 'Cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__Cross_correlation_DD.Dipole_1_auth_comp_ID_1
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Cross_correlation_DD.Dipole_1_auth_comp_ID_1'
_item.category_id 'Cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__Cross_correlation_DD.Dipole_1_auth_atom_ID_1
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Cross_correlation_DD.Dipole_1_auth_atom_ID_1'
_item.category_id 'Cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__Cross_correlation_DD.Dipole_1_auth_entity_assembly_ID_2
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_Cross_correlation_DD.Dipole_1_auth_entity_assembly_ID_2'
_item.category_id 'Cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Cross_correlation_DD.Dipole_1_auth_seq_ID_2
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Cross_correlation_DD.Dipole_1_auth_seq_ID_2'
_item.category_id 'Cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__Cross_correlation_DD.Dipole_1_auth_comp_ID_2
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Cross_correlation_DD.Dipole_1_auth_comp_ID_2'
_item.category_id 'Cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__Cross_correlation_DD.Dipole_1_auth_atom_ID_2
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Cross_correlation_DD.Dipole_1_auth_atom_ID_2'
_item.category_id 'Cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__Cross_correlation_DD.Dipole_2_auth_entity_assembly_ID_1
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_Cross_correlation_DD.Dipole_2_auth_entity_assembly_ID_1'
_item.category_id 'Cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Cross_correlation_DD.Dipole_2_auth_seq_ID_1
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Cross_correlation_DD.Dipole_2_auth_seq_ID_1'
_item.category_id 'Cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__Cross_correlation_DD.Dipole_2_auth_comp_ID_1
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Cross_correlation_DD.Dipole_2_auth_comp_ID_1'
_item.category_id 'Cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__Cross_correlation_DD.Dipole_2_auth_atom_ID_1
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Cross_correlation_DD.Dipole_2_auth_atom_ID_1'
_item.category_id 'Cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__Cross_correlation_DD.Dipole_2_auth_entity_assembly_ID_2
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_Cross_correlation_DD.Dipole_2_auth_entity_assembly_ID_2'
_item.category_id 'Cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Cross_correlation_DD.Dipole_2_auth_seq_ID_2
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Cross_correlation_DD.Dipole_2_auth_seq_ID_2'
_item.category_id 'Cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__Cross_correlation_DD.Dipole_2_auth_comp_ID_2
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Cross_correlation_DD.Dipole_2_auth_comp_ID_2'
_item.category_id 'Cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__Cross_correlation_DD.Dipole_2_auth_atom_ID_2
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Cross_correlation_DD.Dipole_2_auth_atom_ID_2'
_item.category_id 'Cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__Cross_correlation_DD.Sf_ID
_item_description.description
;
Pointer to '_Cross_correlation_DD_list.Sf_ID'
;
_item.name '_Cross_correlation_DD.Sf_ID'
_item.category_id 'Cross_correlation_DD'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Cross_correlation_DD.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Cross_correlation_DD.Entry_ID'
_item.category_id 'Cross_correlation_DD'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Cross_correlation_DD.Cross_correlation_DD_list_ID
_item_description.description
;
Pointer to '_Cross_correlation_DD_list.ID'
;
_item.name '_Cross_correlation_DD.Cross_correlation_DD_list_ID'
_item.category_id 'Cross_correlation_DD'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Theoretical_cross_correlation_DD_list
_category.description
;
Items in the theoretical_cross_correlation_DD_list category provide information about a list of reported theoretical dipole-dipole cross correlation values.
;
_category.id 'Theoretical_cross_correlation_DD_list'
loop_
_category_key.name
'_Theoretical_cross_correlation_DD_list.Entry_ID'
'_Theoretical_cross_correlation_DD_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'theoretical_dipole_dipole_cross_correlations'
stop_
save_
save__Theoretical_cross_correlation_DD_list.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_Theoretical_cross_correlation_DD_list.Sf_category'
_item.category_id 'Theoretical_cross_correlation_DD_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Theoretical_cross_correlation_DD_list.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_Theoretical_cross_correlation_DD_list.Sf_framecode'
_item.category_id 'Theoretical_cross_correlation_DD_list'
_item.mandatory_code yes
_item_type.code 'framecode'
_item_default.value 'DD_cross_correlation_relaxation_list_1'
save_
save__Theoretical_cross_correlation_DD_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Theoretical_cross_correlation_DD_list.Entry_ID'
_item.category_id 'Theoretical_cross_correlation_DD_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Theoretical_cross_correlation_DD_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Theoretical_cross_correlation_DD_list.Sf_ID' 'Theoretical_cross_correlation_DD_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Theoretical_cross_correlation_DD_list.ID
_item_description.description
;
Unique identifier for the list of cross-correlation values.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Theoretical_cross_correlation_DD_list.ID' 'Theoretical_cross_correlation_DD_list' yes
'_Theoretical_cross_correlation_DD_experiment.Theoretical_cross_correlation_DD_list_ID''Theoretical_cross_correlation_DD_experiment' yes
'_Theoretical_cross_correlation_DD_software.Theoretical_cross_correlation_DD_list_ID' 'Theoretical_cross_correlation_DD_software' yes
'_Theoretical_cross_correlation_DD.Theoretical_cross_correlation_DD_list_ID' 'Theoretical_cross_correlation_DD' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Theoretical_cross_correlation_DD_experiment.Theoretical_cross_correlation_DD_list_ID''_Theoretical_cross_correlation_DD_list.ID'
'_Theoretical_cross_correlation_DD_software.Theoretical_cross_correlation_DD_list_ID' '_Theoretical_cross_correlation_DD_list.ID'
'_Theoretical_cross_correlation_DD.Theoretical_cross_correlation_DD_list_ID' '_Theoretical_cross_correlation_DD_list.ID'
stop_
_item_type.code 'int'
save_
save__Theoretical_cross_correlation_DD_list.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Theoretical_cross_correlation_DD_list.Name'
_item.category_id 'Theoretical_cross_correlation_DD_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Theoretical_cross_correlation_DD_list.Data_file_name
_item_description.description
;
The name of the file submitted with this depostion that contains the quantitative
data for this saveframe.
;
_item.name '_Theoretical_cross_correlation_DD_list.Data_file_name'
_item.category_id 'Theoretical_cross_correlation_DD_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Theoretical_cross_correlation_DD_list.Sample_condition_list_ID
_item_description.description
;
Pointer to '_Sample_condition_list.ID'
;
_item.name '_Theoretical_cross_correlation_DD_list.Sample_condition_list_ID'
_item.category_id 'Theoretical_cross_correlation_DD_list'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Theoretical_cross_correlation_DD_list.Sample_condition_list_label
_item_description.description
;
The label for the set of experimental sample conditions used to collect
the data for determination of the cross-correlation values.
;
_item.name '_Theoretical_cross_correlation_DD_list.Sample_condition_list_label'
_item.category_id 'Theoretical_cross_correlation_DD_list'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Theoretical_cross_correlation_DD_list.Spectrometer_frequency_1H
_item_description.description
;
The operating proton frequency in MHz of the NMR spectrometer used to collect
the data.
;
_item.name '_Theoretical_cross_correlation_DD_list.Spectrometer_frequency_1H'
_item.category_id 'Theoretical_cross_correlation_DD_list'
_item.mandatory_code yes
_item_type.code 'float'
loop_
_item_examples.case
;
600.1283731
;
stop_
save_
save__Theoretical_cross_correlation_DD_list.Val_units
_item_description.description
;
Units for the cross correlation values reported.
;
_item.name '_Theoretical_cross_correlation_DD_list.Val_units'
_item.category_id 'Theoretical_cross_correlation_DD_list'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'code'
loop_
_item_enumeration.value
_item_enumeration.detail
s-1 ?
ms-1 ?
us-1 ?
stop_
loop_
_item_examples.case
;
s-1
;
stop_
save_
save__Theoretical_cross_correlation_DD_list.Details
_item_description.description
;
Text describing the reported cross correlation data.
;
_item.name '_Theoretical_cross_correlation_DD_list.Details'
_item.category_id 'Theoretical_cross_correlation_DD_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Theoretical_cross_correlation_DD_list.Text_data_format
_item_description.description
;
The data format used to represent the cross-correlation dipole-dipole relaxation
data as ASCII text in the text block that is the value to the '_Theoretical_cross_correlation_DD_list.Text_data'
tag.
;
_item.name '_Theoretical_cross_correlation_DD_list.Text_data_format'
_item.category_id 'Theoretical_cross_correlation_DD_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Theoretical_cross_correlation_DD_list.Text_data
_item_description.description
;
A set of cross-correlation dipole-dipole relaxation data formatted as ASCII
text.
;
_item.name '_Theoretical_cross_correlation_DD_list.Text_data'
_item.category_id 'Theoretical_cross_correlation_DD_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save_Theoretical_cross_correlation_DD_experiment
_category.description
;
Items in the theoretical_cross_correlation_DD_experiment category may provide pointers to the NMR experiments and samples modeled to collect the data for a set of reported theoretical cross-correlation dipole-dipole relaxation values.
;
_category.id 'Theoretical_cross_correlation_DD_experiment'
loop_
_category_key.name
'_Theoretical_cross_correlation_DD_experiment.Experiment_ID'
'_Theoretical_cross_correlation_DD_experiment.Entry_ID'
'_Theoretical_cross_correlation_DD_experiment.Theoretical_cross_correlation_DD_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'theoretical_dipole_dipole_cross_correlations'
stop_
save_
save__Theoretical_cross_correlation_DD_experiment.Experiment_ID
_item_description.description
;
Pointer to '_Experiment.ID'
;
_item.name '_Theoretical_cross_correlation_DD_experiment.Experiment_ID'
_item.category_id 'Theoretical_cross_correlation_DD_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Theoretical_cross_correlation_DD_experiment.Experiment_name
_item_description.description
;
Pointer to a saveframe of the category 'NMR_spectrometer_expt'
;
_item.name '_Theoretical_cross_correlation_DD_experiment.Experiment_name'
_item.category_id 'Theoretical_cross_correlation_DD_experiment'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Theoretical_cross_correlation_DD_experiment.Sample_ID
_item_description.description
;
Pointer to '_Sample.ID'
;
_item.name '_Theoretical_cross_correlation_DD_experiment.Sample_ID'
_item.category_id 'Theoretical_cross_correlation_DD_experiment'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_cross_correlation_DD_experiment.Sample_label
_item_description.description
;
Pointer to a saveframe of the category 'sample'
;
_item.name '_Theoretical_cross_correlation_DD_experiment.Sample_label'
_item.category_id 'Theoretical_cross_correlation_DD_experiment'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Theoretical_cross_correlation_DD_experiment.Sample_state
_item_description.description
;
Physical state of the sample either anisotropic or isotropic.
;
_item.name '_Theoretical_cross_correlation_DD_experiment.Sample_state'
_item.category_id 'Theoretical_cross_correlation_DD_experiment'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
isotropic ?
anisotropic ?
solid ?
stop_
save_
save__Theoretical_cross_correlation_DD_experiment.Sf_ID
_item_description.description
;
Pointer to '_Theoretical_cross_correlation_DD_list.Sf_ID'
;
_item.name '_Theoretical_cross_correlation_DD_experiment.Sf_ID'
_item.category_id 'Theoretical_cross_correlation_DD_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Theoretical_cross_correlation_DD_experiment.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Theoretical_cross_correlation_DD_experiment.Entry_ID'
_item.category_id 'Theoretical_cross_correlation_DD_experiment'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Theoretical_cross_correlation_DD_experiment.Theoretical_cross_correlation_DD_list_ID
_item_description.description
;
Pointer to '_Theoretical_cross_correlation_DD_list.ID'
;
_item.name '_Theoretical_cross_correlation_DD_experiment.Theoretical_cross_correlation_DD_list_ID'
_item.category_id 'Theoretical_cross_correlation_DD_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Theoretical_cross_correlation_DD_software
_category.description
;
Items in the theoretical_cross_correlation_DD_software category provide pointers to the software category and methods category where descriptions of software applications and methods used to generate the theoretical cross correlation dipole-dipole values can be found.
;
_category.id 'Theoretical_cross_correlation_DD_software'
loop_
_category_key.name
'_Theoretical_cross_correlation_DD_software.Software_ID'
'_Theoretical_cross_correlation_DD_software.Entry_ID'
'_Theoretical_cross_correlation_DD_software.Theoretical_cross_correlation_DD_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'theoretical_dipole_dipole_cross_correlations'
stop_
save_
save__Theoretical_cross_correlation_DD_software.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_Theoretical_cross_correlation_DD_software.Software_ID'
_item.category_id 'Theoretical_cross_correlation_DD_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Theoretical_cross_correlation_DD_software.Software_label
_item_description.description
;
Pointer to a saveframe of the category 'software'
;
_item.name '_Theoretical_cross_correlation_DD_software.Software_label'
_item.category_id 'Theoretical_cross_correlation_DD_software'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Theoretical_cross_correlation_DD_software.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_Theoretical_cross_correlation_DD_software.Method_ID'
_item.category_id 'Theoretical_cross_correlation_DD_software'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_cross_correlation_DD_software.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_Theoretical_cross_correlation_DD_software.Method_label'
_item.category_id 'Theoretical_cross_correlation_DD_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Theoretical_cross_correlation_DD_software.Sf_ID
_item_description.description
;
Pointer to '_Theoretical_cross_correlation_DD_list.Sf_ID'
;
_item.name '_Theoretical_cross_correlation_DD_software.Sf_ID'
_item.category_id 'Theoretical_cross_correlation_DD_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Theoretical_cross_correlation_DD_software.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Theoretical_cross_correlation_DD_software.Entry_ID'
_item.category_id 'Theoretical_cross_correlation_DD_software'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Theoretical_cross_correlation_DD_software.Theoretical_cross_correlation_DD_list_ID
_item_description.description
;
Pointer to '_Theoretical_cross_correlation_DD_list.ID'
;
_item.name '_Theoretical_cross_correlation_DD_software.Theoretical_cross_correlation_DD_list_ID'
_item.category_id 'Theoretical_cross_correlation_DD_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Theoretical_cross_correlation_DD
_category.description
;
Items in the theoretical_cross_correlation_DD category describe the theoretical cross-correlation dipole-dipole values assigned to a molecular assembly.
;
_category.id 'Theoretical_cross_correlation_DD'
loop_
_category_key.name
'_Theoretical_cross_correlation_DD.ID'
'_Theoretical_cross_correlation_DD.Entry_ID'
'_Theoretical_cross_correlation_DD.Theoretical_cross_correlation_DD_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'theoretical_dipole_dipole_cross_correlations'
stop_
save_
save__Theoretical_cross_correlation_DD.ID
_item_description.description
;
Unique identifier for the observed cross-correlation value.
;
_item.name '_Theoretical_cross_correlation_DD.ID'
_item.category_id 'Theoretical_cross_correlation_DD'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Theoretical_cross_correlation_DD.Dipole_1_assembly_atom_ID_1
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Theoretical_cross_correlation_DD.Dipole_1_assembly_atom_ID_1'
_item.category_id 'Theoretical_cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_cross_correlation_DD.Dipole_1_entity_assembly_ID_1
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Theoretical_cross_correlation_DD.Dipole_1_entity_assembly_ID_1'
_item.category_id 'Theoretical_cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_cross_correlation_DD.Dipole_1_entity_ID_1
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Theoretical_cross_correlation_DD.Dipole_1_entity_ID_1'
_item.category_id 'Theoretical_cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_cross_correlation_DD.Dipole_1_comp_index_ID_1
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Theoretical_cross_correlation_DD.Dipole_1_comp_index_ID_1'
_item.category_id 'Theoretical_cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_cross_correlation_DD.Dipole_1_seq_ID_1
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Theoretical_cross_correlation_DD.Dipole_1_seq_ID_1'
_item.category_id 'Theoretical_cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_cross_correlation_DD.Dipole_1_comp_ID_1
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Theoretical_cross_correlation_DD.Dipole_1_comp_ID_1'
_item.category_id 'Theoretical_cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Theoretical_cross_correlation_DD.Dipole_1_atom_ID_1
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Theoretical_cross_correlation_DD.Dipole_1_atom_ID_1'
_item.category_id 'Theoretical_cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'atcode'
save_
save__Theoretical_cross_correlation_DD.Dipole_1_atom_type_1
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_Theoretical_cross_correlation_DD.Dipole_1_atom_type_1'
_item.category_id 'Theoretical_cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Theoretical_cross_correlation_DD.Dipole_1_atom_isotope_number_1
_item_description.description
;
The mass number for the chemical element defined by the tag '_Atom_type'
or any of its related tags.
;
_item.name '_Theoretical_cross_correlation_DD.Dipole_1_atom_isotope_number_1'
_item.category_id 'Theoretical_cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_cross_correlation_DD.Dipole_1_assembly_atom_ID_2
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Theoretical_cross_correlation_DD.Dipole_1_assembly_atom_ID_2'
_item.category_id 'Theoretical_cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_cross_correlation_DD.Dipole_1_entity_assembly_ID_2
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Theoretical_cross_correlation_DD.Dipole_1_entity_assembly_ID_2'
_item.category_id 'Theoretical_cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_cross_correlation_DD.Dipole_1_entity_ID_2
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Theoretical_cross_correlation_DD.Dipole_1_entity_ID_2'
_item.category_id 'Theoretical_cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_cross_correlation_DD.Dipole_1_comp_index_ID_2
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Theoretical_cross_correlation_DD.Dipole_1_comp_index_ID_2'
_item.category_id 'Theoretical_cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_cross_correlation_DD.Dipole_1_seq_ID_2
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Theoretical_cross_correlation_DD.Dipole_1_seq_ID_2'
_item.category_id 'Theoretical_cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_cross_correlation_DD.Dipole_1_comp_ID_2
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Theoretical_cross_correlation_DD.Dipole_1_comp_ID_2'
_item.category_id 'Theoretical_cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Theoretical_cross_correlation_DD.Dipole_1_atom_ID_2
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Theoretical_cross_correlation_DD.Dipole_1_atom_ID_2'
_item.category_id 'Theoretical_cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'atcode'
save_
save__Theoretical_cross_correlation_DD.Dipole_1_atom_type_2
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_Theoretical_cross_correlation_DD.Dipole_1_atom_type_2'
_item.category_id 'Theoretical_cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Theoretical_cross_correlation_DD.Dipole_1_atom_isotope_number_2
_item_description.description
;
The mass number for the chemical element defined by the tag '_Atom_type'
or any of its related tags.
;
_item.name '_Theoretical_cross_correlation_DD.Dipole_1_atom_isotope_number_2'
_item.category_id 'Theoretical_cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_cross_correlation_DD.Dipole_2_assembly_atom_ID_1
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Theoretical_cross_correlation_DD.Dipole_2_assembly_atom_ID_1'
_item.category_id 'Theoretical_cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_cross_correlation_DD.Dipole_2_entity_assembly_ID_1
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Theoretical_cross_correlation_DD.Dipole_2_entity_assembly_ID_1'
_item.category_id 'Theoretical_cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_cross_correlation_DD.Dipole_2_entity_ID_1
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Theoretical_cross_correlation_DD.Dipole_2_entity_ID_1'
_item.category_id 'Theoretical_cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_cross_correlation_DD.Dipole_2_comp_index_ID_1
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Theoretical_cross_correlation_DD.Dipole_2_comp_index_ID_1'
_item.category_id 'Theoretical_cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_cross_correlation_DD.Dipole_2_seq_ID_1
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Theoretical_cross_correlation_DD.Dipole_2_seq_ID_1'
_item.category_id 'Theoretical_cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_cross_correlation_DD.Dipole_2_comp_ID_1
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Theoretical_cross_correlation_DD.Dipole_2_comp_ID_1'
_item.category_id 'Theoretical_cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Theoretical_cross_correlation_DD.Dipole_2_atom_ID_1
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Theoretical_cross_correlation_DD.Dipole_2_atom_ID_1'
_item.category_id 'Theoretical_cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'atcode'
save_
save__Theoretical_cross_correlation_DD.Dipole_2_atom_type_1
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_Theoretical_cross_correlation_DD.Dipole_2_atom_type_1'
_item.category_id 'Theoretical_cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Theoretical_cross_correlation_DD.Dipole_2_atom_isotope_number_1
_item_description.description
;
The mass number for the chemical element defined by the tag '_Atom_type'
or any of its related tags.
;
_item.name '_Theoretical_cross_correlation_DD.Dipole_2_atom_isotope_number_1'
_item.category_id 'Theoretical_cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_cross_correlation_DD.Dipole_2_assembly_atom_ID_2
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Theoretical_cross_correlation_DD.Dipole_2_assembly_atom_ID_2'
_item.category_id 'Theoretical_cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_cross_correlation_DD.Dipole_2_entity_assembly_ID_2
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Theoretical_cross_correlation_DD.Dipole_2_entity_assembly_ID_2'
_item.category_id 'Theoretical_cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_cross_correlation_DD.Dipole_2_entity_ID_2
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Theoretical_cross_correlation_DD.Dipole_2_entity_ID_2'
_item.category_id 'Theoretical_cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_cross_correlation_DD.Dipole_2_chem_comp_index_ID_2
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Theoretical_cross_correlation_DD.Dipole_2_chem_comp_index_ID_2'
_item.category_id 'Theoretical_cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_cross_correlation_DD.Dipole_2_seq_ID_2
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Theoretical_cross_correlation_DD.Dipole_2_seq_ID_2'
_item.category_id 'Theoretical_cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_cross_correlation_DD.Dipole_2_comp_ID_2
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Theoretical_cross_correlation_DD.Dipole_2_comp_ID_2'
_item.category_id 'Theoretical_cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Theoretical_cross_correlation_DD.Dipole_2_atom_ID_2
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Theoretical_cross_correlation_DD.Dipole_2_atom_ID_2'
_item.category_id 'Theoretical_cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'atcode'
save_
save__Theoretical_cross_correlation_DD.Dipole_2_atom_type_2
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_Theoretical_cross_correlation_DD.Dipole_2_atom_type_2'
_item.category_id 'Theoretical_cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Theoretical_cross_correlation_DD.Dipole_2_atom_isotope_number_2
_item_description.description
;
The mass number for the chemical element defined by the tag '_Atom_type'
or any of its related tags.
;
_item.name '_Theoretical_cross_correlation_DD.Dipole_2_atom_isotope_number_2'
_item.category_id 'Theoretical_cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_cross_correlation_DD.Val
_item_description.description
;
The cross-correlation dipole-dipole relaxation value.
;
_item.name '_Theoretical_cross_correlation_DD.Val'
_item.category_id 'Theoretical_cross_correlation_DD'
_item.mandatory_code yes
_item_type.code 'float'
save_
save__Theoretical_cross_correlation_DD.Val_err
_item_description.description
;
The estimated error in the reported cross-correlation dipole-dipole relaxation
value.
;
_item.name '_Theoretical_cross_correlation_DD.Val_err'
_item.category_id 'Theoretical_cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Theoretical_cross_correlation_DD.Dipole_1_Resonance_ID_1
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_Theoretical_cross_correlation_DD.Dipole_1_Resonance_ID_1'
_item.category_id 'Theoretical_cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_cross_correlation_DD.Dipole_1_Resonance_ID_2
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_Theoretical_cross_correlation_DD.Dipole_1_Resonance_ID_2'
_item.category_id 'Theoretical_cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_cross_correlation_DD.Dipole_2_Resonance_ID_1
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_Theoretical_cross_correlation_DD.Dipole_2_Resonance_ID_1'
_item.category_id 'Theoretical_cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_cross_correlation_DD.Dipole_2_Resonance_ID_2
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_Theoretical_cross_correlation_DD.Dipole_2_Resonance_ID_2'
_item.category_id 'Theoretical_cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Theoretical_cross_correlation_DD.Dipole_1_auth_entity_assembly_ID_1
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_Theoretical_cross_correlation_DD.Dipole_1_auth_entity_assembly_ID_1'
_item.category_id 'Theoretical_cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Theoretical_cross_correlation_DD.Dipole_1_auth_seq_ID_1
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Theoretical_cross_correlation_DD.Dipole_1_auth_seq_ID_1'
_item.category_id 'Theoretical_cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__Theoretical_cross_correlation_DD.Dipole_1_auth_comp_ID_1
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Theoretical_cross_correlation_DD.Dipole_1_auth_comp_ID_1'
_item.category_id 'Theoretical_cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__Theoretical_cross_correlation_DD.Dipole_1_auth_atom_ID_1
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Theoretical_cross_correlation_DD.Dipole_1_auth_atom_ID_1'
_item.category_id 'Theoretical_cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__Theoretical_cross_correlation_DD.Dipole_1_auth_entity_assembly_ID_2
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_Theoretical_cross_correlation_DD.Dipole_1_auth_entity_assembly_ID_2'
_item.category_id 'Theoretical_cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Theoretical_cross_correlation_DD.Dipole_1_auth_seq_ID_2
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Theoretical_cross_correlation_DD.Dipole_1_auth_seq_ID_2'
_item.category_id 'Theoretical_cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__Theoretical_cross_correlation_DD.Dipole_1_auth_comp_ID_2
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Theoretical_cross_correlation_DD.Dipole_1_auth_comp_ID_2'
_item.category_id 'Theoretical_cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__Theoretical_cross_correlation_DD.Dipole_1_auth_atom_ID_2
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Theoretical_cross_correlation_DD.Dipole_1_auth_atom_ID_2'
_item.category_id 'Theoretical_cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__Theoretical_cross_correlation_DD.Dipole_2_auth_entity_assembly_ID_1
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_Theoretical_cross_correlation_DD.Dipole_2_auth_entity_assembly_ID_1'
_item.category_id 'Theoretical_cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Theoretical_cross_correlation_DD.Dipole_2_auth_seq_ID_1
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Theoretical_cross_correlation_DD.Dipole_2_auth_seq_ID_1'
_item.category_id 'Theoretical_cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__Theoretical_cross_correlation_DD.Dipole_2_auth_comp_ID_1
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Theoretical_cross_correlation_DD.Dipole_2_auth_comp_ID_1'
_item.category_id 'Theoretical_cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__Theoretical_cross_correlation_DD.Dipole_2_auth_atom_ID_1
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Theoretical_cross_correlation_DD.Dipole_2_auth_atom_ID_1'
_item.category_id 'Theoretical_cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__Theoretical_cross_correlation_DD.Dipole_2_auth_entity_assembly_ID_2
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_Theoretical_cross_correlation_DD.Dipole_2_auth_entity_assembly_ID_2'
_item.category_id 'Theoretical_cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Theoretical_cross_correlation_DD.Dipole_2_auth_seq_ID_2
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Theoretical_cross_correlation_DD.Dipole_2_auth_seq_ID_2'
_item.category_id 'Theoretical_cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__Theoretical_cross_correlation_DD.Dipole_2_auth_comp_ID_2
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Theoretical_cross_correlation_DD.Dipole_2_auth_comp_ID_2'
_item.category_id 'Theoretical_cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__Theoretical_cross_correlation_DD.Dipole_2_auth_atom_ID_2
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Theoretical_cross_correlation_DD.Dipole_2_auth_atom_ID_2'
_item.category_id 'Theoretical_cross_correlation_DD'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__Theoretical_cross_correlation_DD.Sf_ID
_item_description.description
;
Pointer to '_Theoretical_cross_correlation_DD_list.Sf_ID'
;
_item.name '_Theoretical_cross_correlation_DD.Sf_ID'
_item.category_id 'Theoretical_cross_correlation_DD'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Theoretical_cross_correlation_DD.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Theoretical_cross_correlation_DD.Entry_ID'
_item.category_id 'Theoretical_cross_correlation_DD'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Theoretical_cross_correlation_DD.Theoretical_cross_correlation_DD_list_ID
_item_description.description
;
Pointer to '_Theoretical_cross_correlation_DD_list.ID'
;
_item.name '_Theoretical_cross_correlation_DD.Theoretical_cross_correlation_DD_list_ID'
_item.category_id 'Theoretical_cross_correlation_DD'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Cross_correlation_D_CSA_list
_category.description
;
Items in the cross_correlation_D_CSA_list category provide information about a list of reported dipole-chemical shift anisotropy cross correlation values.
;
_category.id 'Cross_correlation_D_CSA_list'
loop_
_category_key.name
'_Cross_correlation_D_CSA_list.Entry_ID'
'_Cross_correlation_D_CSA_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'dipole_CSA_cross_correlations'
stop_
save_
save__Cross_correlation_D_CSA_list.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_Cross_correlation_D_CSA_list.Sf_category'
_item.category_id 'Cross_correlation_D_CSA_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Cross_correlation_D_CSA_list.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_Cross_correlation_D_CSA_list.Sf_framecode'
_item.category_id 'Cross_correlation_D_CSA_list'
_item.mandatory_code yes
_item_type.code 'framecode'
_item_default.value 'D_CSA_cross_correlation_relaxation_list_1'
save_
save__Cross_correlation_D_CSA_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Cross_correlation_D_CSA_list.Entry_ID'
_item.category_id 'Cross_correlation_D_CSA_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Cross_correlation_D_CSA_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Cross_correlation_D_CSA_list.Sf_ID' 'Cross_correlation_D_CSA_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Cross_correlation_D_CSA_list.ID
_item_description.description
;
Unique identifier for the list of cross-correlation values.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Cross_correlation_D_CSA_list.ID' 'Cross_correlation_D_CSA_list' yes
'_Cross_correlation_D_CSA_experiment.Cross_correlation_D_CSA_list_ID' 'Cross_correlation_D_CSA_experiment' yes
'_Cross_correlation_D_CSA_software.Cross_correlation_D_CSA_list_ID' 'Cross_correlation_D_CSA_software' yes
'_Cross_correlation_D_CSA.Cross_correlation_D_CSA_list_ID' 'Cross_correlation_D_CSA' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Cross_correlation_D_CSA_experiment.Cross_correlation_D_CSA_list_ID' '_Cross_correlation_D_CSA_list.ID'
'_Cross_correlation_D_CSA_software.Cross_correlation_D_CSA_list_ID' '_Cross_correlation_D_CSA_list.ID'
'_Cross_correlation_D_CSA.Cross_correlation_D_CSA_list_ID' '_Cross_correlation_D_CSA_list.ID'
stop_
_item_type.code 'int'
save_
save__Cross_correlation_D_CSA_list.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Cross_correlation_D_CSA_list.Name'
_item.category_id 'Cross_correlation_D_CSA_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Cross_correlation_D_CSA_list.Data_file_name
_item_description.description
;
The name of the file submitted with this depostion that contains the quantitative
data for this saveframe.
;
_item.name '_Cross_correlation_D_CSA_list.Data_file_name'
_item.category_id 'Cross_correlation_D_CSA_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Cross_correlation_D_CSA_list.Sample_condition_list_ID
_item_description.description
;
Pointer to '_Sample_condition_list.ID'
;
_item.name '_Cross_correlation_D_CSA_list.Sample_condition_list_ID'
_item.category_id 'Cross_correlation_D_CSA_list'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Cross_correlation_D_CSA_list.Sample_condition_list_label
_item_description.description
;
The label for the set of experimental sample conditions used to collect
the data for determination of the cross-correlation values.
;
_item.name '_Cross_correlation_D_CSA_list.Sample_condition_list_label'
_item.category_id 'Cross_correlation_D_CSA_list'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Cross_correlation_D_CSA_list.Spectrometer_frequency_1H
_item_description.description
;
The operating proton frequency in MHz of the NMR spectrometer used to collect
the data.
;
_item.name '_Cross_correlation_D_CSA_list.Spectrometer_frequency_1H'
_item.category_id 'Cross_correlation_D_CSA_list'
_item.mandatory_code yes
_item_type.code 'float'
loop_
_item_examples.case
;
600.1283731
;
stop_
save_
save__Cross_correlation_D_CSA_list.Val_units
_item_description.description
;
Units for the cross correlation values reported.
;
_item.name '_Cross_correlation_D_CSA_list.Val_units'
_item.category_id 'Cross_correlation_D_CSA_list'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'code'
loop_
_item_enumeration.value
_item_enumeration.detail
s-1 ?
ms-1 ?
us-1 ?
stop_
loop_
_item_examples.case
;
s-1
;
stop_
save_
save__Cross_correlation_D_CSA_list.Details
_item_description.description
;
Text describing the reported cross correlation data.
;
_item.name '_Cross_correlation_D_CSA_list.Details'
_item.category_id 'Cross_correlation_D_CSA_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Cross_correlation_D_CSA_list.Text_data_format
_item_description.description
;
The data format used to represent the cross-correlation dipole-CSA relaxation
data as ASCII text in the text block that is the value to the '_Cross_correlation_D_CSA_list.Text_data'
tag.
;
_item.name '_Cross_correlation_D_CSA_list.Text_data_format'
_item.category_id 'Cross_correlation_D_CSA_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Cross_correlation_D_CSA_list.Text_data
_item_description.description
;
A set of cross-correlation dipole-CSA relaxation data formatted as ASCII text.
;
_item.name '_Cross_correlation_D_CSA_list.Text_data'
_item.category_id 'Cross_correlation_D_CSA_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save_Cross_correlation_D_CSA_experiment
_category.description
;
Items in the cross_correlation_D_CSA_experiment category provide pointers to the NMR experiments and samples used to collect the data for a set of reported cross-correlation dipole chemical shift anisotropy data.
;
_category.id 'Cross_correlation_D_CSA_experiment'
loop_
_category_key.name
'_Cross_correlation_D_CSA_experiment.Experiment_ID'
'_Cross_correlation_D_CSA_experiment.Entry_ID'
'_Cross_correlation_D_CSA_experiment.Cross_correlation_D_CSA_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'dipole_CSA_cross_correlations'
stop_
save_
save__Cross_correlation_D_CSA_experiment.Experiment_ID
_item_description.description
;
Pointer to '_Experiment.ID'
;
_item.name '_Cross_correlation_D_CSA_experiment.Experiment_ID'
_item.category_id 'Cross_correlation_D_CSA_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Cross_correlation_D_CSA_experiment.Experiment_name
_item_description.description
;
Pointer to a saveframe of the category 'NMR_spectrometer_expt'
;
_item.name '_Cross_correlation_D_CSA_experiment.Experiment_name'
_item.category_id 'Cross_correlation_D_CSA_experiment'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Cross_correlation_D_CSA_experiment.Sample_ID
_item_description.description
;
Pointer to '_Sample.ID'
;
_item.name '_Cross_correlation_D_CSA_experiment.Sample_ID'
_item.category_id 'Cross_correlation_D_CSA_experiment'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Cross_correlation_D_CSA_experiment.Sample_label
_item_description.description
;
Pointer to a saveframe of the category 'sample'
;
_item.name '_Cross_correlation_D_CSA_experiment.Sample_label'
_item.category_id 'Cross_correlation_D_CSA_experiment'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Cross_correlation_D_CSA_experiment.Sample_state
_item_description.description
;
Physical state of the sample either anisotropic or isotropic.
;
_item.name '_Cross_correlation_D_CSA_experiment.Sample_state'
_item.category_id 'Cross_correlation_D_CSA_experiment'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
isotropic ?
anisotropic ?
solid ?
stop_
save_
save__Cross_correlation_D_CSA_experiment.Sf_ID
_item_description.description
;
Pointer to '_Cross_correlation_D_CSA_list.Sf_ID'
;
_item.name '_Cross_correlation_D_CSA_experiment.Sf_ID'
_item.category_id 'Cross_correlation_D_CSA_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Cross_correlation_D_CSA_experiment.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Cross_correlation_D_CSA_experiment.Entry_ID'
_item.category_id 'Cross_correlation_D_CSA_experiment'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Cross_correlation_D_CSA_experiment.Cross_correlation_D_CSA_list_ID
_item_description.description
;
Pointer to '_Cross_correlation_D_CSA_list.ID'
;
_item.name '_Cross_correlation_D_CSA_experiment.Cross_correlation_D_CSA_list_ID'
_item.category_id 'Cross_correlation_D_CSA_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Cross_correlation_D_CSA_software
_category.description
;
Items in the cross_correlation_D_CSA_software category provide pointers to the software category and methods category where descriptions of software applications and methods can be found.
;
_category.id 'Cross_correlation_D_CSA_software'
loop_
_category_key.name
'_Cross_correlation_D_CSA_software.Software_ID'
'_Cross_correlation_D_CSA_software.Entry_ID'
'_Cross_correlation_D_CSA_software.Cross_correlation_D_CSA_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'dipole_CSA_cross_correlations'
stop_
save_
save__Cross_correlation_D_CSA_software.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_Cross_correlation_D_CSA_software.Software_ID'
_item.category_id 'Cross_correlation_D_CSA_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Cross_correlation_D_CSA_software.Software_label
_item_description.description
;
Pointer to a saveframe of the category 'software'
;
_item.name '_Cross_correlation_D_CSA_software.Software_label'
_item.category_id 'Cross_correlation_D_CSA_software'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Cross_correlation_D_CSA_software.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_Cross_correlation_D_CSA_software.Method_ID'
_item.category_id 'Cross_correlation_D_CSA_software'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Cross_correlation_D_CSA_software.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_Cross_correlation_D_CSA_software.Method_label'
_item.category_id 'Cross_correlation_D_CSA_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Cross_correlation_D_CSA_software.Sf_ID
_item_description.description
;
Pointer to '_Cross_correlation_D_CSA_list.Sf_ID'
;
_item.name '_Cross_correlation_D_CSA_software.Sf_ID'
_item.category_id 'Cross_correlation_D_CSA_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Cross_correlation_D_CSA_software.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Cross_correlation_D_CSA_software.Entry_ID'
_item.category_id 'Cross_correlation_D_CSA_software'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Cross_correlation_D_CSA_software.Cross_correlation_D_CSA_list_ID
_item_description.description
;
Pointer to '_Cross_correlation_D_CSA_list.ID'
;
_item.name '_Cross_correlation_D_CSA_software.Cross_correlation_D_CSA_list_ID'
_item.category_id 'Cross_correlation_D_CSA_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Cross_correlation_D_CSA
_category.description
;
Items in the cross_correlation_D_CSA category describe the dipole-chemical shift anisotropy cross-correlation values assigned to a molecular assembly.
;
_category.id 'Cross_correlation_D_CSA'
loop_
_category_key.name
'_Cross_correlation_D_CSA.ID'
'_Cross_correlation_D_CSA.Entry_ID'
'_Cross_correlation_D_CSA.Cross_correlation_D_CSA_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'dipole_CSA_cross_correlations'
stop_
save_
save__Cross_correlation_D_CSA.ID
_item_description.description
;
Unique identifier for the observed cross-correlation value.
;
_item.name '_Cross_correlation_D_CSA.ID'
_item.category_id 'Cross_correlation_D_CSA'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Cross_correlation_D_CSA.Dipole_assembly_atom_ID_1
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Cross_correlation_D_CSA.Dipole_assembly_atom_ID_1'
_item.category_id 'Cross_correlation_D_CSA'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Cross_correlation_D_CSA.Dipole_entity_assembly_ID_1
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Cross_correlation_D_CSA.Dipole_entity_assembly_ID_1'
_item.category_id 'Cross_correlation_D_CSA'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Cross_correlation_D_CSA.Dipole_entity_ID_1
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Cross_correlation_D_CSA.Dipole_entity_ID_1'
_item.category_id 'Cross_correlation_D_CSA'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Cross_correlation_D_CSA.Dipole_comp_index_ID_1
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Cross_correlation_D_CSA.Dipole_comp_index_ID_1'
_item.category_id 'Cross_correlation_D_CSA'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Cross_correlation_D_CSA.Dipole_seq_ID_1
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Cross_correlation_D_CSA.Dipole_seq_ID_1'
_item.category_id 'Cross_correlation_D_CSA'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Cross_correlation_D_CSA.Dipole_comp_ID_1
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Cross_correlation_D_CSA.Dipole_comp_ID_1'
_item.category_id 'Cross_correlation_D_CSA'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Cross_correlation_D_CSA.Dipole_atom_ID_1
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Cross_correlation_D_CSA.Dipole_atom_ID_1'
_item.category_id 'Cross_correlation_D_CSA'
_item.mandatory_code no
_item_type.code 'atcode'
save_
save__Cross_correlation_D_CSA.Dipole_atom_type_1
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_Cross_correlation_D_CSA.Dipole_atom_type_1'
_item.category_id 'Cross_correlation_D_CSA'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Cross_correlation_D_CSA.Dipole_atom_isotope_number_1
_item_description.description
;
The mass number for the chemical element defined by the tag '_Atom_type'
or any of its related tags.
;
_item.name '_Cross_correlation_D_CSA.Dipole_atom_isotope_number_1'
_item.category_id 'Cross_correlation_D_CSA'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Cross_correlation_D_CSA.Dipole_assembly_atom_ID_2
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Cross_correlation_D_CSA.Dipole_assembly_atom_ID_2'
_item.category_id 'Cross_correlation_D_CSA'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Cross_correlation_D_CSA.Dipole_entity_assembly_ID_2
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Cross_correlation_D_CSA.Dipole_entity_assembly_ID_2'
_item.category_id 'Cross_correlation_D_CSA'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Cross_correlation_D_CSA.Dipole_entity_ID_2
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Cross_correlation_D_CSA.Dipole_entity_ID_2'
_item.category_id 'Cross_correlation_D_CSA'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Cross_correlation_D_CSA.Dipole_comp_index_ID_2
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Cross_correlation_D_CSA.Dipole_comp_index_ID_2'
_item.category_id 'Cross_correlation_D_CSA'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Cross_correlation_D_CSA.Dipole_seq_ID_2
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Cross_correlation_D_CSA.Dipole_seq_ID_2'
_item.category_id 'Cross_correlation_D_CSA'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Cross_correlation_D_CSA.Dipole_comp_ID_2
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Cross_correlation_D_CSA.Dipole_comp_ID_2'
_item.category_id 'Cross_correlation_D_CSA'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Cross_correlation_D_CSA.Dipole_atom_ID_2
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Cross_correlation_D_CSA.Dipole_atom_ID_2'
_item.category_id 'Cross_correlation_D_CSA'
_item.mandatory_code no
_item_type.code 'atcode'
save_
save__Cross_correlation_D_CSA.Dipole_atom_type_2
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_Cross_correlation_D_CSA.Dipole_atom_type_2'
_item.category_id 'Cross_correlation_D_CSA'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Cross_correlation_D_CSA.Dipole_atom_isotope_number_2
_item_description.description
;
The mass number for the chemical element defined by the tag '_Atom_type'
or any of its related tags.
;
_item.name '_Cross_correlation_D_CSA.Dipole_atom_isotope_number_2'
_item.category_id 'Cross_correlation_D_CSA'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Cross_correlation_D_CSA.CSA_assembly_atom_ID_1
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Cross_correlation_D_CSA.CSA_assembly_atom_ID_1'
_item.category_id 'Cross_correlation_D_CSA'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Cross_correlation_D_CSA.CSA_entity_assembly_ID_1
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Cross_correlation_D_CSA.CSA_entity_assembly_ID_1'
_item.category_id 'Cross_correlation_D_CSA'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Cross_correlation_D_CSA.CSA_entity_ID_1
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Cross_correlation_D_CSA.CSA_entity_ID_1'
_item.category_id 'Cross_correlation_D_CSA'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Cross_correlation_D_CSA.CSA_comp_index_ID_1
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Cross_correlation_D_CSA.CSA_comp_index_ID_1'
_item.category_id 'Cross_correlation_D_CSA'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Cross_correlation_D_CSA.CSA_seq_ID_1
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Cross_correlation_D_CSA.CSA_seq_ID_1'
_item.category_id 'Cross_correlation_D_CSA'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Cross_correlation_D_CSA.CSA_comp_ID_1
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Cross_correlation_D_CSA.CSA_comp_ID_1'
_item.category_id 'Cross_correlation_D_CSA'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Cross_correlation_D_CSA.CSA_atom_ID_1
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Cross_correlation_D_CSA.CSA_atom_ID_1'
_item.category_id 'Cross_correlation_D_CSA'
_item.mandatory_code no
_item_type.code 'atcode'
save_
save__Cross_correlation_D_CSA.CSA_atom_type_1
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_Cross_correlation_D_CSA.CSA_atom_type_1'
_item.category_id 'Cross_correlation_D_CSA'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Cross_correlation_D_CSA.CSA_atom_isotope_number_1
_item_description.description
;
The mass number for the chemical element defined by the tag '_Atom_type'
or any of its related tags.
;
_item.name '_Cross_correlation_D_CSA.CSA_atom_isotope_number_1'
_item.category_id 'Cross_correlation_D_CSA'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Cross_correlation_D_CSA.CSA_assembly_atom_ID_2
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Cross_correlation_D_CSA.CSA_assembly_atom_ID_2'
_item.category_id 'Cross_correlation_D_CSA'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Cross_correlation_D_CSA.CSA_entity_assembly_ID_2
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Cross_correlation_D_CSA.CSA_entity_assembly_ID_2'
_item.category_id 'Cross_correlation_D_CSA'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Cross_correlation_D_CSA.CSA_entity_ID_2
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Cross_correlation_D_CSA.CSA_entity_ID_2'
_item.category_id 'Cross_correlation_D_CSA'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Cross_correlation_D_CSA.CSA_comp_index_ID_2
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Cross_correlation_D_CSA.CSA_comp_index_ID_2'
_item.category_id 'Cross_correlation_D_CSA'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Cross_correlation_D_CSA.CSA_seq_ID_2
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Cross_correlation_D_CSA.CSA_seq_ID_2'
_item.category_id 'Cross_correlation_D_CSA'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Cross_correlation_D_CSA.CSA_comp_ID_2
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Cross_correlation_D_CSA.CSA_comp_ID_2'
_item.category_id 'Cross_correlation_D_CSA'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Cross_correlation_D_CSA.CSA_atom_ID_2
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Cross_correlation_D_CSA.CSA_atom_ID_2'
_item.category_id 'Cross_correlation_D_CSA'
_item.mandatory_code no
_item_type.code 'atcode'
save_
save__Cross_correlation_D_CSA.CSA_atom_type_2
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_Cross_correlation_D_CSA.CSA_atom_type_2'
_item.category_id 'Cross_correlation_D_CSA'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Cross_correlation_D_CSA.CSA_atom_isotope_number_2
_item_description.description
;
The mass number for the chemical element defined by the tag '_Atom_type'
or any of its related tags.
;
_item.name '_Cross_correlation_D_CSA.CSA_atom_isotope_number_2'
_item.category_id 'Cross_correlation_D_CSA'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Cross_correlation_D_CSA.Val
_item_description.description
;
The cross-correlation dipole-CSA relaxation value.
;
_item.name '_Cross_correlation_D_CSA.Val'
_item.category_id 'Cross_correlation_D_CSA'
_item.mandatory_code yes
_item_type.code 'float'
save_
save__Cross_correlation_D_CSA.Val_err
_item_description.description
;
The estimated error in the reported cross-correlation dipole-CSA relaxation
value.
;
_item.name '_Cross_correlation_D_CSA.Val_err'
_item.category_id 'Cross_correlation_D_CSA'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Cross_correlation_D_CSA.Dipole_resonance_ID_1
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_Cross_correlation_D_CSA.Dipole_resonance_ID_1'
_item.category_id 'Cross_correlation_D_CSA'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Cross_correlation_D_CSA.Dipole_resonance_ID_2
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_Cross_correlation_D_CSA.Dipole_resonance_ID_2'
_item.category_id 'Cross_correlation_D_CSA'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Cross_correlation_D_CSA.CSA_resonance_ID_1
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_Cross_correlation_D_CSA.CSA_resonance_ID_1'
_item.category_id 'Cross_correlation_D_CSA'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Cross_correlation_D_CSA.CSA_resonance_ID_2
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_Cross_correlation_D_CSA.CSA_resonance_ID_2'
_item.category_id 'Cross_correlation_D_CSA'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Cross_correlation_D_CSA.Dipole_auth_entity_assembly_ID_1
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_Cross_correlation_D_CSA.Dipole_auth_entity_assembly_ID_1'
_item.category_id 'Cross_correlation_D_CSA'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Cross_correlation_D_CSA.Dipole_auth_seq_ID_1
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Cross_correlation_D_CSA.Dipole_auth_seq_ID_1'
_item.category_id 'Cross_correlation_D_CSA'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__Cross_correlation_D_CSA.Dipole_auth_comp_ID_1
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Cross_correlation_D_CSA.Dipole_auth_comp_ID_1'
_item.category_id 'Cross_correlation_D_CSA'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__Cross_correlation_D_CSA.Dipole_auth_atom_ID_1
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Cross_correlation_D_CSA.Dipole_auth_atom_ID_1'
_item.category_id 'Cross_correlation_D_CSA'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__Cross_correlation_D_CSA.Dipole_auth_entity_assembly_ID_2
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_Cross_correlation_D_CSA.Dipole_auth_entity_assembly_ID_2'
_item.category_id 'Cross_correlation_D_CSA'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Cross_correlation_D_CSA.Dipole_auth_seq_ID_2
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Cross_correlation_D_CSA.Dipole_auth_seq_ID_2'
_item.category_id 'Cross_correlation_D_CSA'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__Cross_correlation_D_CSA.Dipole_auth_comp_ID_2
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Cross_correlation_D_CSA.Dipole_auth_comp_ID_2'
_item.category_id 'Cross_correlation_D_CSA'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__Cross_correlation_D_CSA.Dipole_auth_atom_ID_2
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Cross_correlation_D_CSA.Dipole_auth_atom_ID_2'
_item.category_id 'Cross_correlation_D_CSA'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__Cross_correlation_D_CSA.CSA_auth_entity_assembly_ID_1
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_Cross_correlation_D_CSA.CSA_auth_entity_assembly_ID_1'
_item.category_id 'Cross_correlation_D_CSA'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Cross_correlation_D_CSA.CSA_auth_seq_ID_1
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Cross_correlation_D_CSA.CSA_auth_seq_ID_1'
_item.category_id 'Cross_correlation_D_CSA'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__Cross_correlation_D_CSA.CSA_auth_comp_ID_1
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Cross_correlation_D_CSA.CSA_auth_comp_ID_1'
_item.category_id 'Cross_correlation_D_CSA'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__Cross_correlation_D_CSA.CSA_auth_atom_ID_1
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Cross_correlation_D_CSA.CSA_auth_atom_ID_1'
_item.category_id 'Cross_correlation_D_CSA'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__Cross_correlation_D_CSA.CSA_auth_entity_assembly_ID_2
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_Cross_correlation_D_CSA.CSA_auth_entity_assembly_ID_2'
_item.category_id 'Cross_correlation_D_CSA'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Cross_correlation_D_CSA.CSA_auth_seq_ID_2
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Cross_correlation_D_CSA.CSA_auth_seq_ID_2'
_item.category_id 'Cross_correlation_D_CSA'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__Cross_correlation_D_CSA.CSA_auth_comp_ID_2
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Cross_correlation_D_CSA.CSA_auth_comp_ID_2'
_item.category_id 'Cross_correlation_D_CSA'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__Cross_correlation_D_CSA.CSA_auth_atom_ID_2
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Cross_correlation_D_CSA.CSA_auth_atom_ID_2'
_item.category_id 'Cross_correlation_D_CSA'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__Cross_correlation_D_CSA.Sf_ID
_item_description.description
;
Pointer to '_Cross_correlation_D_CSA_list.Sf_ID'
;
_item.name '_Cross_correlation_D_CSA.Sf_ID'
_item.category_id 'Cross_correlation_D_CSA'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Cross_correlation_D_CSA.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Cross_correlation_D_CSA.Entry_ID'
_item.category_id 'Cross_correlation_D_CSA'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Cross_correlation_D_CSA.Cross_correlation_D_CSA_list_ID
_item_description.description
;
Pointer to '_Cross_correlation_D_CSA_list.ID'
;
_item.name '_Cross_correlation_D_CSA.Cross_correlation_D_CSA_list_ID'
_item.category_id 'Cross_correlation_D_CSA'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Order_parameter_list
_category.description
;
Items in the order_parameter_list category provide information about a list of reported order parameter values.
;
_category.id 'Order_parameter_list'
loop_
_category_key.name
'_Order_parameter_list.Entry_ID'
'_Order_parameter_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'order_parameters'
stop_
save_
save__Order_parameter_list.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_Order_parameter_list.Sf_category'
_item.category_id 'Order_parameter_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Order_parameter_list.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_Order_parameter_list.Sf_framecode'
_item.category_id 'Order_parameter_list'
_item.mandatory_code yes
_item_type.code 'framecode'
_item_default.value 'order_parameter_list_1'
save_
save__Order_parameter_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Order_parameter_list.Entry_ID'
_item.category_id 'Order_parameter_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Order_parameter_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Order_parameter_list.Sf_ID' 'Order_parameter_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Order_parameter_list.ID
_item_description.description
;
Unique identifier for the list of reported order parameter values.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Order_parameter_list.ID' 'Order_parameter_list' yes
'_Order_parameter_experiment.Order_parameter_list_ID' 'Order_parameter_experiment' yes
'_Order_parameter_software.Order_parameter_list_ID' 'Order_parameter_software' yes
'_Order_param.Order_parameter_list_ID' 'Order_param' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Order_parameter_experiment.Order_parameter_list_ID' '_Order_parameter_list.ID'
'_Order_parameter_software.Order_parameter_list_ID' '_Order_parameter_list.ID'
'_Order_param.Order_parameter_list_ID' '_Order_parameter_list.ID'
stop_
_item_type.code 'int'
save_
save__Order_parameter_list.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Order_parameter_list.Name'
_item.category_id 'Order_parameter_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Order_parameter_list.Data_file_name
_item_description.description
;
The name of the file submitted with this depostion that contains the quantitative
data for this saveframe.
;
_item.name '_Order_parameter_list.Data_file_name'
_item.category_id 'Order_parameter_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Order_parameter_list.Sample_condition_list_ID
_item_description.description
;
Pointer to '_Sample_condition_list.ID'
;
_item.name '_Order_parameter_list.Sample_condition_list_ID'
_item.category_id 'Order_parameter_list'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Order_parameter_list.Sample_condition_list_label
_item_description.description
;
The label for the set of experimental sample conditions used to collect
the data for determination of the order parameters.
;
_item.name '_Order_parameter_list.Sample_condition_list_label'
_item.category_id 'Order_parameter_list'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Order_parameter_list.Tau_e_val_units
_item_description.description
;
The units for the effective correlation time of the molecule.
;
_item.name '_Order_parameter_list.Tau_e_val_units'
_item.category_id 'Order_parameter_list'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'code'
loop_
_item_enumeration.value
_item_enumeration.detail
s ?
ms ?
us ?
ns ?
ps ?
stop_
loop_
_item_examples.case
;
ps; ns
;
stop_
save_
save__Order_parameter_list.Tau_f_val_units
_item_description.description
;
The units for the correlation time representing fast internal motions of
the molecule.
;
_item.name '_Order_parameter_list.Tau_f_val_units'
_item.category_id 'Order_parameter_list'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'code'
loop_
_item_enumeration.value
_item_enumeration.detail
s ?
ms ?
us ?
ns ?
ps ?
stop_
loop_
_item_examples.case
;
ps; ns
;
stop_
save_
save__Order_parameter_list.Tau_s_val_units
_item_description.description
;
The units for the correlation time representing slow internal motions of
the molecule.
;
_item.name '_Order_parameter_list.Tau_s_val_units'
_item.category_id 'Order_parameter_list'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'code'
loop_
_item_enumeration.value
_item_enumeration.detail
s ?
ms ?
us ?
ns ?
ps ?
stop_
loop_
_item_examples.case
;
ps; ns
;
stop_
save_
save__Order_parameter_list.Rex_field_strength
_item_description.description
;
1H spectrometer field strength at which Rex values have been measured.
;
_item.name '_Order_parameter_list.Rex_field_strength'
_item.category_id 'Order_parameter_list'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
600
;
stop_
save_
save__Order_parameter_list.Rex_val_units
_item_description.description
;
The units for the reported R exchange values.
;
_item.name '_Order_parameter_list.Rex_val_units'
_item.category_id 'Order_parameter_list'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'code'
loop_
_item_enumeration.value
_item_enumeration.detail
s-1 ?
ms-1 ?
us-1 ?
stop_
loop_
_item_examples.case
;
ms; us
;
stop_
save_
save__Order_parameter_list.Details
_item_description.description
;
Text describing the reported order parameter values.
;
_item.name '_Order_parameter_list.Details'
_item.category_id 'Order_parameter_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Order_parameter_list.Text_data_format
_item_description.description
;
The data format used to represent the order parameter data as ASCII text
in the text block that is the value to the '_Order_parameter_list.Text_data' tag.
;
_item.name '_Order_parameter_list.Text_data_format'
_item.category_id 'Order_parameter_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Order_parameter_list.Text_data
_item_description.description
;
A set of order parameter data formatted as ASCII text.
;
_item.name '_Order_parameter_list.Text_data'
_item.category_id 'Order_parameter_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save_Order_parameter_experiment
_category.description
;
Items in the order_parameter_experiment category provide pointers to the NMR experiments and samples used to collect the data for a set of reported order parameters.
;
_category.id 'Order_parameter_experiment'
loop_
_category_key.name
'_Order_parameter_experiment.Experiment_ID'
'_Order_parameter_experiment.Entry_ID'
'_Order_parameter_experiment.Order_parameter_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'order_parameters'
stop_
save_
save__Order_parameter_experiment.Experiment_ID
_item_description.description
;
Pointer to '_Experiment.ID'
;
_item.name '_Order_parameter_experiment.Experiment_ID'
_item.category_id 'Order_parameter_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Order_parameter_experiment.Experiment_name
_item_description.description
;
Pointer to a saveframe of the category 'NMR_spectrometer_expt'
;
_item.name '_Order_parameter_experiment.Experiment_name'
_item.category_id 'Order_parameter_experiment'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Order_parameter_experiment.Sample_ID
_item_description.description
;
Pointer to '_Sample.ID'
;
_item.name '_Order_parameter_experiment.Sample_ID'
_item.category_id 'Order_parameter_experiment'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Order_parameter_experiment.Sample_label
_item_description.description
;
Pointer to a saveframe of the category 'sample'
;
_item.name '_Order_parameter_experiment.Sample_label'
_item.category_id 'Order_parameter_experiment'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Order_parameter_experiment.Sample_state
_item_description.description
;
Physical state of the sample either anisotropic or isotropic.
;
_item.name '_Order_parameter_experiment.Sample_state'
_item.category_id 'Order_parameter_experiment'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
isotropic ?
anisotropic ?
solid ?
stop_
save_
save__Order_parameter_experiment.Sf_ID
_item_description.description
;
Pointer to '_Order_parameter_list.Sf_ID'
;
_item.name '_Order_parameter_experiment.Sf_ID'
_item.category_id 'Order_parameter_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Order_parameter_experiment.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Order_parameter_experiment.Entry_ID'
_item.category_id 'Order_parameter_experiment'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Order_parameter_experiment.Order_parameter_list_ID
_item_description.description
;
Pointer to '_Order_parameter_list.ID'
;
_item.name '_Order_parameter_experiment.Order_parameter_list_ID'
_item.category_id 'Order_parameter_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Order_parameter_software
_category.description
;
Items in the order_parameter_software category provide pointers to the software category and methods category where descriptions of software applications and methods can be found.
;
_category.id 'Order_parameter_software'
loop_
_category_key.name
'_Order_parameter_software.Software_ID'
'_Order_parameter_software.Entry_ID'
'_Order_parameter_software.Order_parameter_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'order_parameters'
stop_
save_
save__Order_parameter_software.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_Order_parameter_software.Software_ID'
_item.category_id 'Order_parameter_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Order_parameter_software.Software_label
_item_description.description
;
Pointer to a saveframe of the category 'software'
;
_item.name '_Order_parameter_software.Software_label'
_item.category_id 'Order_parameter_software'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Order_parameter_software.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_Order_parameter_software.Method_ID'
_item.category_id 'Order_parameter_software'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Order_parameter_software.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_Order_parameter_software.Method_label'
_item.category_id 'Order_parameter_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Order_parameter_software.Sf_ID
_item_description.description
;
Pointer to '_Order_parameter_list.Sf_ID'
;
_item.name '_Order_parameter_software.Sf_ID'
_item.category_id 'Order_parameter_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Order_parameter_software.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Order_parameter_software.Entry_ID'
_item.category_id 'Order_parameter_software'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Order_parameter_software.Order_parameter_list_ID
_item_description.description
;
Pointer to '_Order_parameter_list.ID'
;
_item.name '_Order_parameter_software.Order_parameter_list_ID'
_item.category_id 'Order_parameter_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Order_param
_category.description
;
Items in the order_param category describe the order parameter values assigned to specific atoms in a molecular assembly.
;
_category.id 'Order_param'
loop_
_category_key.name
'_Order_param.ID'
'_Order_param.Entry_ID'
'_Order_param.Order_parameter_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'order_parameters'
stop_
save_
save__Order_param.ID
_item_description.description
;
Unique identifier for the observed order parameter value.
;
_item.name '_Order_param.ID'
_item.category_id 'Order_param'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Order_param.Assembly_atom_ID
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Order_param.Assembly_atom_ID'
_item.category_id 'Order_param'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Order_param.Entity_assembly_ID
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Order_param.Entity_assembly_ID'
_item.category_id 'Order_param'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Order_param.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Order_param.Entity_ID'
_item.category_id 'Order_param'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Order_param.Comp_index_ID
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Order_param.Comp_index_ID'
_item.category_id 'Order_param'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Order_param.Seq_ID
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Order_param.Seq_ID'
_item.category_id 'Order_param'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Order_param.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Order_param.Comp_ID'
_item.category_id 'Order_param'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Order_param.Atom_ID
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Order_param.Atom_ID'
_item.category_id 'Order_param'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Order_param.Atom_type
_item_description.description
;
The value for this tag is a standard IUPAC abbreviation for an element
(i.e., H, C, P, etc).
;
_item.name '_Order_param.Atom_type'
_item.category_id 'Order_param'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Order_param.Atom_isotope_number
_item_description.description
;
The mass number for the chemical element defined by the tag '_Atom_type'
or any of its related tags.
;
_item.name '_Order_param.Atom_isotope_number'
_item.category_id 'Order_param'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Order_param.Order_param_val
_item_description.description
;
The value for the fitted order parameter.
;
_item.name '_Order_param.Order_param_val'
_item.category_id 'Order_param'
_item.mandatory_code yes
_item_type.code 'float'
save_
save__Order_param.Order_param_val_fit_err
_item_description.description
;
The estimated error in the fitted order parameter value.
;
_item.name '_Order_param.Order_param_val_fit_err'
_item.category_id 'Order_param'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Order_param.Tau_e_val
_item_description.description
;
The value of the effective correlation time for the atom.
;
_item.name '_Order_param.Tau_e_val'
_item.category_id 'Order_param'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Order_param.Tau_e_val_fit_err
_item_description.description
;
The estimated error in the fitted effective correlation time value.
;
_item.name '_Order_param.Tau_e_val_fit_err'
_item.category_id 'Order_param'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Order_param.Tau_f_val
_item_description.description
;
?
;
_item.name '_Order_param.Tau_f_val'
_item.category_id 'Order_param'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Order_param.Tau_f_val_fit_err
_item_description.description
;
?
;
_item.name '_Order_param.Tau_f_val_fit_err'
_item.category_id 'Order_param'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Order_param.Tau_s_val
_item_description.description
;
The value for the fitted effective correlation time value for the 'slow'
motion in the molecule.
;
_item.name '_Order_param.Tau_s_val'
_item.category_id 'Order_param'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Order_param.Tau_s_val_fit_err
_item_description.description
;
The estimated error in the fitted effective correlation time value for
the the 'slow' motion in the molecule.
;
_item.name '_Order_param.Tau_s_val_fit_err'
_item.category_id 'Order_param'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Order_param.Rex_val
_item_description.description
;
The exchange broadening contribution value.
;
_item.name '_Order_param.Rex_val'
_item.category_id 'Order_param'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Order_param.Rex_val_fit_err
_item_description.description
;
The estimated error in the fitted exchange broadening contribution value.
;
_item.name '_Order_param.Rex_val_fit_err'
_item.category_id 'Order_param'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Order_param.Model_free_sum_squared_errs
_item_description.description
;
The sum of the squared errors from a fit of the data using the 'Model-Free'
software package.
;
_item.name '_Order_param.Model_free_sum_squared_errs'
_item.category_id 'Order_param'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Order_param.Model_fit
_item_description.description
;
The model used to fit the experimental data.
;
_item.name '_Order_param.Model_fit'
_item.category_id 'Order_param'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
? ?
Rex ?
S2 ?
'S2, te' ?
'S2, Rex' ?
'S2, te, Rex' ?
'S2f, S2, ts' ?
'S2f, S2s, ts' ?
'S2f, tf, S2, ts' ?
'S2f, tf, S2s, ts' ?
'S2f, S2, ts, Rex' ?
'S2f, S2s, ts, Rex' ?
'S2f, tf, S2, ts, Rex' ?
'S2f, tf, S2s, ts, Rex' ?
stop_
save_
save__Order_param.Sf2_val
_item_description.description
;
The value for the fitted order parameter for the 'fast' motion in the molecule.
;
_item.name '_Order_param.Sf2_val'
_item.category_id 'Order_param'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Order_param.Sf2_val_fit_err
_item_description.description
;
The estimated error in the fitted order parameter for the 'fast' motion
in the molecule.
;
_item.name '_Order_param.Sf2_val_fit_err'
_item.category_id 'Order_param'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Order_param.Ss2_val
_item_description.description
;
The value for the fitted order parameter for the 'slow' motion in the molecule.
;
_item.name '_Order_param.Ss2_val'
_item.category_id 'Order_param'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Order_param.Ss2_val_fit_err
_item_description.description
;
The estimated error in the fitted order parameter for the 'slow' motion
in the molecule.
;
_item.name '_Order_param.Ss2_val_fit_err'
_item.category_id 'Order_param'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Order_param.SH2_val
_item_description.description
;
The value for the fitted order parameter value for a hydrogen atom.
;
_item.name '_Order_param.SH2_val'
_item.category_id 'Order_param'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Order_param.SH2_val_fit_err
_item_description.description
;
The estimated error in the fitted order parameter value for a hydrogen atom.
;
_item.name '_Order_param.SH2_val_fit_err'
_item.category_id 'Order_param'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Order_param.SN2_val
_item_description.description
;
The value for the fitted order parameter value for a nitrogen atom.
;
_item.name '_Order_param.SN2_val'
_item.category_id 'Order_param'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Order_param.SN2_val_fit_err
_item_description.description
;
The estimated error in the fitted order parameter value for a nitrogen atom.
;
_item.name '_Order_param.SN2_val_fit_err'
_item.category_id 'Order_param'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Order_param.Resonance_ID
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_Order_param.Resonance_ID'
_item.category_id 'Order_param'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Order_param.Auth_entity_assembly_ID
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_Order_param.Auth_entity_assembly_ID'
_item.category_id 'Order_param'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Order_param.Auth_seq_ID
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Order_param.Auth_seq_ID'
_item.category_id 'Order_param'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__Order_param.Auth_comp_ID
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Order_param.Auth_comp_ID'
_item.category_id 'Order_param'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__Order_param.Auth_atom_ID
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Order_param.Auth_atom_ID'
_item.category_id 'Order_param'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__Order_param.Sf_ID
_item_description.description
;
Pointer to '_Order_parameter_list.Sf_ID'
;
_item.name '_Order_param.Sf_ID'
_item.category_id 'Order_param'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Order_param.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Order_param.Entry_ID'
_item.category_id 'Order_param'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Order_param.Order_parameter_list_ID
_item_description.description
;
Pointer to '_Order_parameter_list.ID'
;
_item.name '_Order_param.Order_parameter_list_ID'
_item.category_id 'Order_param'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_PH_titration_list
_category.description
;
Items in the pH_titration_list category provide information about a list of reported pH titration experimental values.
;
_category.id 'PH_titration_list'
loop_
_category_key.name
'_PH_titration_list.Entry_ID'
'_PH_titration_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'pH_titration'
stop_
save_
save__PH_titration_list.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_PH_titration_list.Sf_category'
_item.category_id 'PH_titration_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__PH_titration_list.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_PH_titration_list.Sf_framecode'
_item.category_id 'PH_titration_list'
_item.mandatory_code yes
_item_type.code 'framecode'
_item_default.value 'pH_titration_list_1'
save_
save__PH_titration_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_PH_titration_list.Entry_ID'
_item.category_id 'PH_titration_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__PH_titration_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_PH_titration_list.Sf_ID' 'PH_titration_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__PH_titration_list.ID
_item_description.description
;
Unique identifier for the list of pKa values.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_PH_titration_list.ID' 'PH_titration_list' yes
'_PH_titration_experiment.PH_titration_list_ID' 'PH_titration_experiment' yes
'_PH_titration_software.PH_titration_list_ID' 'PH_titration_software' yes
'_PH_titr_result.PH_titration_list_ID' 'PH_titr_result' yes
'_PH_param_list.PH_titration_list_ID' 'PH_param_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_PH_titration_experiment.PH_titration_list_ID' '_PH_titration_list.ID'
'_PH_titration_software.PH_titration_list_ID' '_PH_titration_list.ID'
'_PH_titr_result.PH_titration_list_ID' '_PH_titration_list.ID'
'_PH_param_list.PH_titration_list_ID' '_PH_titration_list.ID'
stop_
_item_type.code 'int'
save_
save__PH_titration_list.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_PH_titration_list.Name'
_item.category_id 'PH_titration_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__PH_titration_list.Data_file_name
_item_description.description
;
The name of the file submitted with this depostion that contains the quantitative
data for this saveframe.
;
_item.name '_PH_titration_list.Data_file_name'
_item.category_id 'PH_titration_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__PH_titration_list.Sample_condition_list_ID
_item_description.description
;
Pointer to '_Sample_condition_list.ID'
;
_item.name '_PH_titration_list.Sample_condition_list_ID'
_item.category_id 'PH_titration_list'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__PH_titration_list.Sample_condition_list_label
_item_description.description
;
The label for the set of experimental sample conditions used to collect
the pH titration data.
;
_item.name '_PH_titration_list.Sample_condition_list_label'
_item.category_id 'PH_titration_list'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__PH_titration_list.Expt_observed_param
_item_description.description
;
The spectral parameter or derived parameter measured and used to determine
the effect of pH on the macromolecule.
;
_item.name '_PH_titration_list.Expt_observed_param'
_item.category_id 'PH_titration_list'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
'chemical shift' ?
'coupling constant' ?
'peak height' ?
'peak volume' ?
stop_
loop_
_item_examples.case
;
chemical shift; peak height
;
stop_
save_
save__PH_titration_list.Details
_item_description.description
;
Text describing the reported pH titration values.
;
_item.name '_PH_titration_list.Details'
_item.category_id 'PH_titration_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save__PH_titration_list.Text_data_format
_item_description.description
;
The data format used to represent the pK, pHmid, and other data as ASCII
text in the text block that is the value to the '_PH_titration_list.Text_data' tag.
;
_item.name '_PH_titration_list.Text_data_format'
_item.category_id 'PH_titration_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__PH_titration_list.Text_data
_item_description.description
;
A set of pK or pHmid data formatted as ASCII text.
;
_item.name '_PH_titration_list.Text_data'
_item.category_id 'PH_titration_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save_PH_titration_experiment
_category.description
;
Items in the pH_titration_experiment category provide pointers to the NMR experiments and samples used to collect the data for a set of reported pH titration experiments.
;
_category.id 'PH_titration_experiment'
loop_
_category_key.name
'_PH_titration_experiment.Experiment_ID'
'_PH_titration_experiment.Entry_ID'
'_PH_titration_experiment.PH_titration_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'pH_titration'
stop_
save_
save__PH_titration_experiment.Experiment_ID
_item_description.description
;
Pointer to '_Experiment.ID'
;
_item.name '_PH_titration_experiment.Experiment_ID'
_item.category_id 'PH_titration_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__PH_titration_experiment.Experiment_name
_item_description.description
;
Pointer to a saveframe of the category 'NMR_spectrometer_expt'
;
_item.name '_PH_titration_experiment.Experiment_name'
_item.category_id 'PH_titration_experiment'
_item.mandatory_code no
_item_type.code 'line'
save_
save__PH_titration_experiment.Sample_ID
_item_description.description
;
Pointer to '_Sample.ID'
;
_item.name '_PH_titration_experiment.Sample_ID'
_item.category_id 'PH_titration_experiment'
_item.mandatory_code no
_item_type.code 'int'
save_
save__PH_titration_experiment.Sample_label
_item_description.description
;
Pointer to a saveframe of the category 'sample'
;
_item.name '_PH_titration_experiment.Sample_label'
_item.category_id 'PH_titration_experiment'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__PH_titration_experiment.Sample_state
_item_description.description
;
Physical state of the sample either anisotropic or isotropic.
;
_item.name '_PH_titration_experiment.Sample_state'
_item.category_id 'PH_titration_experiment'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
isotropic ?
anisotropic ?
solid ?
stop_
save_
save__PH_titration_experiment.Sf_ID
_item_description.description
;
Pointer to '_PH_titration_list.Sf_ID'
;
_item.name '_PH_titration_experiment.Sf_ID'
_item.category_id 'PH_titration_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__PH_titration_experiment.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_PH_titration_experiment.Entry_ID'
_item.category_id 'PH_titration_experiment'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__PH_titration_experiment.PH_titration_list_ID
_item_description.description
;
Pointer to '_PH_titration_list.ID'
;
_item.name '_PH_titration_experiment.PH_titration_list_ID'
_item.category_id 'PH_titration_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_PH_titration_software
_category.description
;
Items in the pH_titration_software category provide pointers to the software category and methods category where descriptions of software applications and methods can be found.
;
_category.id 'PH_titration_software'
loop_
_category_key.name
'_PH_titration_software.Software_ID'
'_PH_titration_software.Entry_ID'
'_PH_titration_software.PH_titration_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'pH_titration'
stop_
save_
save__PH_titration_software.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_PH_titration_software.Software_ID'
_item.category_id 'PH_titration_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__PH_titration_software.Software_label
_item_description.description
;
Pointer to a saveframe of the category 'software'
;
_item.name '_PH_titration_software.Software_label'
_item.category_id 'PH_titration_software'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__PH_titration_software.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_PH_titration_software.Method_ID'
_item.category_id 'PH_titration_software'
_item.mandatory_code no
_item_type.code 'int'
save_
save__PH_titration_software.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_PH_titration_software.Method_label'
_item.category_id 'PH_titration_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__PH_titration_software.Sf_ID
_item_description.description
;
Pointer to '_PH_titration_list.Sf_ID'
;
_item.name '_PH_titration_software.Sf_ID'
_item.category_id 'PH_titration_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__PH_titration_software.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_PH_titration_software.Entry_ID'
_item.category_id 'PH_titration_software'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__PH_titration_software.PH_titration_list_ID
_item_description.description
;
Pointer to '_PH_titration_list.ID'
;
_item.name '_PH_titration_software.PH_titration_list_ID'
_item.category_id 'PH_titration_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_PH_titr_result
_category.description
;
Items in the pH_titr_result category describe the pKa or pHmid values that have been determined and the functional groups involved.
;
_category.id 'PH_titr_result'
loop_
_category_key.name
'_PH_titr_result.ID'
'_PH_titr_result.Entry_ID'
'_PH_titr_result.PH_titration_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'pH_titration'
stop_
save_
save__PH_titr_result.ID
_item_description.description
;
Unique identifier for the observed pKa value.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_PH_titr_result.ID' 'PH_titr_result' yes
'_PH_param.PH_titr_result_ID' 'PH_param' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_PH_param.PH_titr_result_ID' '_PH_titr_result.ID'
stop_
_item_type.code 'int'
save_
save__PH_titr_result.Atm_obs_assembly_atom_ID
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_PH_titr_result.Atm_obs_assembly_atom_ID'
_item.category_id 'PH_titr_result'
_item.mandatory_code no
_item_type.code 'int'
save_
save__PH_titr_result.Atm_obs_entity_assembly_ID
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_PH_titr_result.Atm_obs_entity_assembly_ID'
_item.category_id 'PH_titr_result'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__PH_titr_result.Atm_obs_entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_PH_titr_result.Atm_obs_entity_ID'
_item.category_id 'PH_titr_result'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__PH_titr_result.Atm_obs_comp_index_ID
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_PH_titr_result.Atm_obs_comp_index_ID'
_item.category_id 'PH_titr_result'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__PH_titr_result.Atm_obs_seq_ID
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_PH_titr_result.Atm_obs_seq_ID'
_item.category_id 'PH_titr_result'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__PH_titr_result.Atm_obs_comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_PH_titr_result.Atm_obs_comp_ID'
_item.category_id 'PH_titr_result'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__PH_titr_result.Atm_obs_atom_ID
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_PH_titr_result.Atm_obs_atom_ID'
_item.category_id 'PH_titr_result'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__PH_titr_result.Atm_obs_atom_type
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_PH_titr_result.Atm_obs_atom_type'
_item.category_id 'PH_titr_result'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__PH_titr_result.Atm_obs_atom_isotope_number
_item_description.description
;
The mass number for the chemical element defined by the tag '_Atom_type'
or any of its related tags.
;
_item.name '_PH_titr_result.Atm_obs_atom_isotope_number'
_item.category_id 'PH_titr_result'
_item.mandatory_code no
_item_type.code 'int'
save_
save__PH_titr_result.Atm_obs_auth_entity_assembly_ID
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_PH_titr_result.Atm_obs_auth_entity_assembly_ID'
_item.category_id 'PH_titr_result'
_item.mandatory_code no
_item_type.code 'code'
save_
save__PH_titr_result.Atm_obs_auth_seq_ID
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_PH_titr_result.Atm_obs_auth_seq_ID'
_item.category_id 'PH_titr_result'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__PH_titr_result.Atm_obs_auth_comp_ID
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_PH_titr_result.Atm_obs_auth_comp_ID'
_item.category_id 'PH_titr_result'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__PH_titr_result.Atm_obs_auth_atom_ID
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_PH_titr_result.Atm_obs_auth_atom_ID'
_item.category_id 'PH_titr_result'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__PH_titr_result.Atm_titr_assembly_atom_ID
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_PH_titr_result.Atm_titr_assembly_atom_ID'
_item.category_id 'PH_titr_result'
_item.mandatory_code no
_item_type.code 'int'
save_
save__PH_titr_result.Atm_titr_entity_assembly_ID
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_PH_titr_result.Atm_titr_entity_assembly_ID'
_item.category_id 'PH_titr_result'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__PH_titr_result.Atm_titr_entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_PH_titr_result.Atm_titr_entity_ID'
_item.category_id 'PH_titr_result'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__PH_titr_result.Atm_titr_comp_index_ID
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_PH_titr_result.Atm_titr_comp_index_ID'
_item.category_id 'PH_titr_result'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__PH_titr_result.Atm_titr_seq_ID
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_PH_titr_result.Atm_titr_seq_ID'
_item.category_id 'PH_titr_result'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__PH_titr_result.Atm_titr_comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_PH_titr_result.Atm_titr_comp_ID'
_item.category_id 'PH_titr_result'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__PH_titr_result.Atm_titr_atom_ID
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_PH_titr_result.Atm_titr_atom_ID'
_item.category_id 'PH_titr_result'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__PH_titr_result.Atm_titr_atom_type
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_PH_titr_result.Atm_titr_atom_type'
_item.category_id 'PH_titr_result'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__PH_titr_result.Atm_titr_atom_isotope_number
_item_description.description
;
The mass number for the chemical element defined by the tag '_Atom_type'
or any of its related tags.
;
_item.name '_PH_titr_result.Atm_titr_atom_isotope_number'
_item.category_id 'PH_titr_result'
_item.mandatory_code no
_item_type.code 'int'
save_
save__PH_titr_result.Atm_titr_auth_entity_assembly_ID
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_PH_titr_result.Atm_titr_auth_entity_assembly_ID'
_item.category_id 'PH_titr_result'
_item.mandatory_code no
_item_type.code 'code'
save_
save__PH_titr_result.Atm_titr_auth_seq_ID
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_PH_titr_result.Atm_titr_auth_seq_ID'
_item.category_id 'PH_titr_result'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__PH_titr_result.Atm_titr_auth_comp_ID
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_PH_titr_result.Atm_titr_auth_comp_ID'
_item.category_id 'PH_titr_result'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__PH_titr_result.Atm_titr_auth_atom_ID
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_PH_titr_result.Atm_titr_auth_atom_ID'
_item.category_id 'PH_titr_result'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__PH_titr_result.Hill_coeff_val
_item_description.description
;
Value for the Hill coefficient derived from fitting the pH titration data.
;
_item.name '_PH_titr_result.Hill_coeff_val'
_item.category_id 'PH_titr_result'
_item.mandatory_code no
_item_type.code 'float'
save_
save__PH_titr_result.Hill_coeff_val_fit_err
_item_description.description
;
Estimated error in the fitted Hill coefficient.
;
_item.name '_PH_titr_result.Hill_coeff_val_fit_err'
_item.category_id 'PH_titr_result'
_item.mandatory_code no
_item_type.code 'float'
save_
save__PH_titr_result.High_PH_param_fit_val
_item_description.description
;
In a fit of the pH titration data to a single pK value, the estimated high
pH value.
;
_item.name '_PH_titr_result.High_PH_param_fit_val'
_item.category_id 'PH_titr_result'
_item.mandatory_code no
_item_type.code 'float'
save_
save__PH_titr_result.High_PH_param_fit_val_err
_item_description.description
;
Estimated error in the fitted high pH value.
;
_item.name '_PH_titr_result.High_PH_param_fit_val_err'
_item.category_id 'PH_titr_result'
_item.mandatory_code no
_item_type.code 'float'
save_
save__PH_titr_result.Low_PH_param_fit_val
_item_description.description
;
In a fit of the pH titration data to a single pK value, the estimated low
pH value.
;
_item.name '_PH_titr_result.Low_PH_param_fit_val'
_item.category_id 'PH_titr_result'
_item.mandatory_code no
_item_type.code 'float'
save_
save__PH_titr_result.Low_PH_param_fit_val_err
_item_description.description
;
Estimated error in the fitted low pH value.
;
_item.name '_PH_titr_result.Low_PH_param_fit_val_err'
_item.category_id 'PH_titr_result'
_item.mandatory_code no
_item_type.code 'float'
save_
save__PH_titr_result.PKa_val
_item_description.description
;
pKa value estimated from a fit of a pH titration data set.
;
_item.name '_PH_titr_result.PKa_val'
_item.category_id 'PH_titr_result'
_item.mandatory_code no
_item_type.code 'float'
save_
save__PH_titr_result.PKa_val_fit_err
_item_description.description
;
Estimated error in the pKa value.
;
_item.name '_PH_titr_result.PKa_val_fit_err'
_item.category_id 'PH_titr_result'
_item.mandatory_code no
_item_type.code 'float'
save_
save__PH_titr_result.PHmid_val
_item_description.description
;
pHmid value estimated from a fit of a pH titration data set.
;
_item.name '_PH_titr_result.PHmid_val'
_item.category_id 'PH_titr_result'
_item.mandatory_code no
_item_type.code 'float'
save_
save__PH_titr_result.PHmid_val_fit_err
_item_description.description
;
Estimated error in the fitted pHmid value.
;
_item.name '_PH_titr_result.PHmid_val_fit_err'
_item.category_id 'PH_titr_result'
_item.mandatory_code no
_item_type.code 'float'
save_
save__PH_titr_result.Sf_ID
_item_description.description
;
Pointer to '_PH_titration_list.Sf_ID'
;
_item.name '_PH_titr_result.Sf_ID'
_item.category_id 'PH_titr_result'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__PH_titr_result.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_PH_titr_result.Entry_ID'
_item.category_id 'PH_titr_result'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__PH_titr_result.PH_titration_list_ID
_item_description.description
;
Pointer to '_PH_titration_list.ID'
;
_item.name '_PH_titr_result.PH_titration_list_ID'
_item.category_id 'PH_titr_result'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_PH_param_list
_category.description
;
Items in the pH_param_list category provided meta data regarding the pH parameter values measured and used to calculate pK values and related parameters.
;
_category.id 'PH_param_list'
loop_
_category_key.name
'_PH_param_list.Entry_ID'
'_PH_param_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'pH_param_list'
stop_
save_
save__PH_param_list.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_PH_param_list.Sf_category'
_item.category_id 'PH_param_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__PH_param_list.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_PH_param_list.Sf_framecode'
_item.category_id 'PH_param_list'
_item.mandatory_code yes
_item_type.code 'framecode'
_item_default.value 'pH_parameter_list_1'
save_
save__PH_param_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_PH_param_list.Entry_ID'
_item.category_id 'PH_param_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__PH_param_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_PH_param_list.Sf_ID' 'PH_param_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__PH_param_list.ID
_item_description.description
;
Unique identifier for the list of data values used to calculate a pKa value.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_PH_param_list.ID' 'PH_param_list' yes
'_PH_param.PH_param_list_ID' 'PH_param' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_PH_param.PH_param_list_ID' '_PH_param_list.ID'
stop_
_item_type.code 'int'
save_
save__PH_param_list.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_PH_param_list.Name'
_item.category_id 'PH_param_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__PH_param_list.PH_titration_list_ID
_item_description.description
;
Pointer to 'PH_titration_list.ID'
;
_item.name '_PH_param_list.PH_titration_list_ID'
_item.category_id 'PH_param_list'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__PH_param_list.PH_titration_list_label
_item_description.description
;
Pointer to the saveframe where the measured values used to calculate the
reported pKa values are provided.
;
_item.name '_PH_param_list.PH_titration_list_label'
_item.category_id 'PH_param_list'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__PH_param_list.Observed_NMR_param
_item_description.description
;
The spectral parameter or derived parameter measured and used to determine
the effect of pH on the macromolecule.
;
_item.name '_PH_param_list.Observed_NMR_param'
_item.category_id 'PH_param_list'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
'chemical shift' ?
'coupling constant' ?
'peak height' ?
'peak volume' ?
stop_
loop_
_item_examples.case
;
chemical shift; peak height
;
stop_
save_
save__PH_param_list.Data_file_name
_item_description.description
;
The name of the file submitted with this depostion that contains the quantitative
data for this saveframe.
;
_item.name '_PH_param_list.Data_file_name'
_item.category_id 'PH_param_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__PH_param_list.Details
_item_description.description
;
Text describing the reported pH parameter values.
;
_item.name '_PH_param_list.Details'
_item.category_id 'PH_param_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save__PH_param_list.Text_data_format
_item_description.description
;
The data format used to represent the pH titration data as ASCII text in
the text block that is the value to the '_PH_param_list.Text_data' tag.
;
_item.name '_PH_param_list.Text_data_format'
_item.category_id 'PH_param_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__PH_param_list.Text_data
_item_description.description
;
A set of pH titration data formatted as ASCII text.
;
_item.name '_PH_param_list.Text_data'
_item.category_id 'PH_param_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save_PH_param
_category.description
;
Items in the pH_param category define the measured values used to calculate pK values and related parameters.
;
_category.id 'PH_param'
loop_
_category_key.name
'_PH_param.ID'
'_PH_param.Entry_ID'
'_PH_param.PH_param_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'pH_param_list'
stop_
save_
save__PH_param.ID
_item_description.description
;
Unique identifier for the observed NMR parameter value.
;
_item.name '_PH_param.ID'
_item.category_id 'PH_param'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__PH_param.PH_titr_result_ID
_item_description.description
;
Pointer to '_PH_titr_result.ID'
;
_item.name '_PH_param.PH_titr_result_ID'
_item.category_id 'PH_param'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__PH_param.PH_val
_item_description.description
;
pH value at which the observed NMR parameter value was observed.
;
_item.name '_PH_param.PH_val'
_item.category_id 'PH_param'
_item.mandatory_code yes
_item_type.code 'float'
save_
save__PH_param.PH_val_err
_item_description.description
;
Error in the measured pH value.
;
_item.name '_PH_param.PH_val_err'
_item.category_id 'PH_param'
_item.mandatory_code no
_item_type.code 'float'
save_
save__PH_param.Observed_NMR_param_val
_item_description.description
;
Value for the observed NMR parameter.
;
_item.name '_PH_param.Observed_NMR_param_val'
_item.category_id 'PH_param'
_item.mandatory_code yes
_item_type.code 'float'
save_
save__PH_param.Observed_NMR_param_val_err
_item_description.description
;
Error in the reported NMR parameter value.
;
_item.name '_PH_param.Observed_NMR_param_val_err'
_item.category_id 'PH_param'
_item.mandatory_code no
_item_type.code 'float'
save_
save__PH_param.Sf_ID
_item_description.description
;
Pointer to '_PH_param_list.Sf_ID'
;
_item.name '_PH_param.Sf_ID'
_item.category_id 'PH_param'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__PH_param.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_PH_param.Entry_ID'
_item.category_id 'PH_param'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__PH_param.PH_param_list_ID
_item_description.description
;
Pointer to '_PH_param_list.ID'
;
_item.name '_PH_param.PH_param_list_ID'
_item.category_id 'PH_param'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_D_H_fractionation_factor_list
_category.description
;
Items in the D_H_fractionation_factor_list category provide information about a list of reported deuterium/hydrogen fractionation factor values.
;
_category.id 'D_H_fractionation_factor_list'
loop_
_category_key.name
'_D_H_fractionation_factor_list.Entry_ID'
'_D_H_fractionation_factor_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'D_H_fractionation_factors'
stop_
save_
save__D_H_fractionation_factor_list.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_D_H_fractionation_factor_list.Sf_category'
_item.category_id 'D_H_fractionation_factor_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__D_H_fractionation_factor_list.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_D_H_fractionation_factor_list.Sf_framecode'
_item.category_id 'D_H_fractionation_factor_list'
_item.mandatory_code yes
_item_type.code 'framecode'
_item_default.value 'D_H_fractionation_factor_list_1'
save_
save__D_H_fractionation_factor_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_D_H_fractionation_factor_list.Entry_ID'
_item.category_id 'D_H_fractionation_factor_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__D_H_fractionation_factor_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_D_H_fractionation_factor_list.Sf_ID' 'D_H_fractionation_factor_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__D_H_fractionation_factor_list.ID
_item_description.description
;
Unique identifier for the list of reported deuterium/hydrogen fractionation
factors.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_D_H_fractionation_factor_list.ID' 'D_H_fractionation_factor_list' yes
'_D_H_fract_factor_experiment.D_H_fractionation_factor_list_ID' 'D_H_fract_factor_experiment' yes
'_D_H_fract_factor_software.D_H_fractionation_factor_list_ID' 'D_H_fract_factor_software' yes
'_D_H_fractionation_factor.D_H_fractionation_factor_list_ID' 'D_H_fractionation_factor' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_D_H_fract_factor_experiment.D_H_fractionation_factor_list_ID' '_D_H_fractionation_factor_list.ID'
'_D_H_fract_factor_software.D_H_fractionation_factor_list_ID' '_D_H_fractionation_factor_list.ID'
'_D_H_fractionation_factor.D_H_fractionation_factor_list_ID' '_D_H_fractionation_factor_list.ID'
stop_
_item_type.code 'int'
save_
save__D_H_fractionation_factor_list.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_D_H_fractionation_factor_list.Name'
_item.category_id 'D_H_fractionation_factor_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__D_H_fractionation_factor_list.Data_file_name
_item_description.description
;
The name of the file submitted with this depostion that contains the quantitative
data for this saveframe.
;
_item.name '_D_H_fractionation_factor_list.Data_file_name'
_item.category_id 'D_H_fractionation_factor_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__D_H_fractionation_factor_list.Sample_condition_list_ID
_item_description.description
;
Pointer to '_Sample_condition_list.ID'
;
_item.name '_D_H_fractionation_factor_list.Sample_condition_list_ID'
_item.category_id 'D_H_fractionation_factor_list'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__D_H_fractionation_factor_list.Sample_condition_list_label
_item_description.description
;
The label for the set of experimental sample conditions used to collect
the data for determination of the D/H fractionation factors.
;
_item.name '_D_H_fractionation_factor_list.Sample_condition_list_label'
_item.category_id 'D_H_fractionation_factor_list'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__D_H_fractionation_factor_list.Details
_item_description.description
;
Text describing the reported deuterium/hydrogen fractionation factors.
;
_item.name '_D_H_fractionation_factor_list.Details'
_item.category_id 'D_H_fractionation_factor_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save__D_H_fractionation_factor_list.Text_data_format
_item_description.description
;
The data format used to represent the deuterium-proton fractionation factor
data as ASCII text in the text block that is the value to the '_D_H_fractionation_factor_list.Text_data'
tag.
;
_item.name '_D_H_fractionation_factor_list.Text_data_format'
_item.category_id 'D_H_fractionation_factor_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__D_H_fractionation_factor_list.Text_data
_item_description.description
;
A set of deuterium-hydrogen fractionation factor data formatted as ASCII text.
;
_item.name '_D_H_fractionation_factor_list.Text_data'
_item.category_id 'D_H_fractionation_factor_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save_D_H_fract_factor_experiment
_category.description
;
Items in the D_H_fract_factor_experiment category provide pointers to the NMR experiments and samples used to collect the data for a set of reported D/H fractionation factors.
;
_category.id 'D_H_fract_factor_experiment'
loop_
_category_key.name
'_D_H_fract_factor_experiment.Experiment_ID'
'_D_H_fract_factor_experiment.Entry_ID'
'_D_H_fract_factor_experiment.D_H_fractionation_factor_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'D_H_fractionation_factors'
stop_
save_
save__D_H_fract_factor_experiment.Experiment_ID
_item_description.description
;
Pointer to '_Experiment.ID'
;
_item.name '_D_H_fract_factor_experiment.Experiment_ID'
_item.category_id 'D_H_fract_factor_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__D_H_fract_factor_experiment.Experiment_name
_item_description.description
;
Pointer to a saveframe of the category 'NMR_spectrometer_expt'
;
_item.name '_D_H_fract_factor_experiment.Experiment_name'
_item.category_id 'D_H_fract_factor_experiment'
_item.mandatory_code no
_item_type.code 'line'
save_
save__D_H_fract_factor_experiment.Sample_ID
_item_description.description
;
Pointer to '_Sample.ID'
;
_item.name '_D_H_fract_factor_experiment.Sample_ID'
_item.category_id 'D_H_fract_factor_experiment'
_item.mandatory_code no
_item_type.code 'int'
save_
save__D_H_fract_factor_experiment.Sample_label
_item_description.description
;
Pointer to a saveframe of the category 'sample'
;
_item.name '_D_H_fract_factor_experiment.Sample_label'
_item.category_id 'D_H_fract_factor_experiment'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__D_H_fract_factor_experiment.Sample_state
_item_description.description
;
Physical state of the sample either anisotropic or isotropic.
;
_item.name '_D_H_fract_factor_experiment.Sample_state'
_item.category_id 'D_H_fract_factor_experiment'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
isotropic ?
anisotropic ?
solid ?
stop_
save_
save__D_H_fract_factor_experiment.Sf_ID
_item_description.description
;
Pointer to '_D_H_fractionation_factor_list.Sf_ID'
;
_item.name '_D_H_fract_factor_experiment.Sf_ID'
_item.category_id 'D_H_fract_factor_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__D_H_fract_factor_experiment.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_D_H_fract_factor_experiment.Entry_ID'
_item.category_id 'D_H_fract_factor_experiment'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__D_H_fract_factor_experiment.D_H_fractionation_factor_list_ID
_item_description.description
;
Pointer to '_D_H_fractionation_factor_list.ID'
;
_item.name '_D_H_fract_factor_experiment.D_H_fractionation_factor_list_ID'
_item.category_id 'D_H_fract_factor_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_D_H_fract_factor_software
_category.description
;
Items in the D_H_fract_factor_software category provide pointers to the software category and methods category where descriptions of software applications and methods can be found.
;
_category.id 'D_H_fract_factor_software'
loop_
_category_key.name
'_D_H_fract_factor_software.Software_ID'
'_D_H_fract_factor_software.Entry_ID'
'_D_H_fract_factor_software.D_H_fractionation_factor_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'D_H_fractionation_factors'
stop_
save_
save__D_H_fract_factor_software.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_D_H_fract_factor_software.Software_ID'
_item.category_id 'D_H_fract_factor_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__D_H_fract_factor_software.Software_label
_item_description.description
;
Pointer to a saveframe of the category 'software'
;
_item.name '_D_H_fract_factor_software.Software_label'
_item.category_id 'D_H_fract_factor_software'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__D_H_fract_factor_software.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_D_H_fract_factor_software.Method_ID'
_item.category_id 'D_H_fract_factor_software'
_item.mandatory_code no
_item_type.code 'int'
save_
save__D_H_fract_factor_software.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_D_H_fract_factor_software.Method_label'
_item.category_id 'D_H_fract_factor_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__D_H_fract_factor_software.Sf_ID
_item_description.description
;
Pointer to '_D_H_fractionation_factor_list.Sf_ID'
;
_item.name '_D_H_fract_factor_software.Sf_ID'
_item.category_id 'D_H_fract_factor_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__D_H_fract_factor_software.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_D_H_fract_factor_software.Entry_ID'
_item.category_id 'D_H_fract_factor_software'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__D_H_fract_factor_software.D_H_fractionation_factor_list_ID
_item_description.description
;
Pointer to '_D_H_fractionation_factor_list.ID'
;
_item.name '_D_H_fract_factor_software.D_H_fractionation_factor_list_ID'
_item.category_id 'D_H_fract_factor_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_D_H_fractionation_factor
_category.description
;
Items in the D_H_fractionation_factor category describe the deuterium/hydrogen fractionation factor values for a molecular assembly.
;
_category.id 'D_H_fractionation_factor'
loop_
_category_key.name
'_D_H_fractionation_factor.ID'
'_D_H_fractionation_factor.Entry_ID'
'_D_H_fractionation_factor.D_H_fractionation_factor_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'D_H_fractionation_factors'
stop_
save_
save__D_H_fractionation_factor.ID
_item_description.description
;
Unique identifier for the observed deuterium/hydrogen fractionation factor.
;
_item.name '_D_H_fractionation_factor.ID'
_item.category_id 'D_H_fractionation_factor'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__D_H_fractionation_factor.Assembly_atom_ID
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_D_H_fractionation_factor.Assembly_atom_ID'
_item.category_id 'D_H_fractionation_factor'
_item.mandatory_code no
_item_type.code 'int'
save_
save__D_H_fractionation_factor.Entity_assembly_ID
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_D_H_fractionation_factor.Entity_assembly_ID'
_item.category_id 'D_H_fractionation_factor'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__D_H_fractionation_factor.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_D_H_fractionation_factor.Entity_ID'
_item.category_id 'D_H_fractionation_factor'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__D_H_fractionation_factor.Comp_index_ID
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_D_H_fractionation_factor.Comp_index_ID'
_item.category_id 'D_H_fractionation_factor'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__D_H_fractionation_factor.Seq_ID
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_D_H_fractionation_factor.Seq_ID'
_item.category_id 'D_H_fractionation_factor'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__D_H_fractionation_factor.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_D_H_fractionation_factor.Comp_ID'
_item.category_id 'D_H_fractionation_factor'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__D_H_fractionation_factor.Atom_ID
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_D_H_fractionation_factor.Atom_ID'
_item.category_id 'D_H_fractionation_factor'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__D_H_fractionation_factor.Atom_type
_item_description.description
;
The value for this tag is a standard IUPAC abbreviation for an element
(i.e., H, C, P, etc).
;
_item.name '_D_H_fractionation_factor.Atom_type'
_item.category_id 'D_H_fractionation_factor'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__D_H_fractionation_factor.Val
_item_description.description
;
Deuterium-hydrogen fractionation factor value.
;
_item.name '_D_H_fractionation_factor.Val'
_item.category_id 'D_H_fractionation_factor'
_item.mandatory_code yes
_item_type.code 'float'
save_
save__D_H_fractionation_factor.Val_err
_item_description.description
;
Estimated error in the reported deuterium-hydrogen fractionation factor value.
;
_item.name '_D_H_fractionation_factor.Val_err'
_item.category_id 'D_H_fractionation_factor'
_item.mandatory_code no
_item_type.code 'float'
save_
save__D_H_fractionation_factor.Resonance_ID
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_D_H_fractionation_factor.Resonance_ID'
_item.category_id 'D_H_fractionation_factor'
_item.mandatory_code no
_item_type.code 'int'
save_
save__D_H_fractionation_factor.Auth_entity_assembly_ID
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_D_H_fractionation_factor.Auth_entity_assembly_ID'
_item.category_id 'D_H_fractionation_factor'
_item.mandatory_code no
_item_type.code 'code'
save_
save__D_H_fractionation_factor.Auth_seq_ID
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_D_H_fractionation_factor.Auth_seq_ID'
_item.category_id 'D_H_fractionation_factor'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__D_H_fractionation_factor.Auth_comp_ID
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_D_H_fractionation_factor.Auth_comp_ID'
_item.category_id 'D_H_fractionation_factor'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__D_H_fractionation_factor.Auth_atom_ID
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_D_H_fractionation_factor.Auth_atom_ID'
_item.category_id 'D_H_fractionation_factor'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__D_H_fractionation_factor.Sf_ID
_item_description.description
;
Pointer to '_D_H_fractionation_factor_list.Sf_ID'
;
_item.name '_D_H_fractionation_factor.Sf_ID'
_item.category_id 'D_H_fractionation_factor'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__D_H_fractionation_factor.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_D_H_fractionation_factor.Entry_ID'
_item.category_id 'D_H_fractionation_factor'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__D_H_fractionation_factor.D_H_fractionation_factor_list_ID
_item_description.description
;
Pointer to '_D_H_fractionation_factor_list.ID'
;
_item.name '_D_H_fractionation_factor.D_H_fractionation_factor_list_ID'
_item.category_id 'D_H_fractionation_factor'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Binding_value_list
_category.description
;
NOT AVAILABLE
;
_category.id 'Binding_value_list'
loop_
_category_key.name
'_Binding_value_list.Entry_ID'
'_Binding_value_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'binding_data'
stop_
save_
save__Binding_value_list.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_Binding_value_list.Sf_category'
_item.category_id 'Binding_value_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Binding_value_list.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_Binding_value_list.Sf_framecode'
_item.category_id 'Binding_value_list'
_item.mandatory_code yes
_item_type.code 'framecode'
_item_default.value 'binding_constants'
save_
save__Binding_value_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Binding_value_list.Entry_ID'
_item.category_id 'Binding_value_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Binding_value_list.Sf_ID
_item_description.description
;
An integer value that is the unique identifier for the saveframe that applies
across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Binding_value_list.Sf_ID' 'Binding_value_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Binding_value_list.ID
_item_description.description
;
?
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Binding_value_list.ID' 'Binding_value_list' yes
'_Binding_experiment.Binding_value_list_ID' 'Binding_experiment' yes
'_Binding_software.Binding_value_list_ID' 'Binding_software' yes
'_Binding_result.Binding_value_list_ID' 'Binding_result' yes
'_Binding_partners.Binding_value_list_ID' 'Binding_partners' yes
'_Binding_param_list.Binding_value_list_ID' 'Binding_param_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Binding_experiment.Binding_value_list_ID' '_Binding_value_list.ID'
'_Binding_software.Binding_value_list_ID' '_Binding_value_list.ID'
'_Binding_result.Binding_value_list_ID' '_Binding_value_list.ID'
'_Binding_partners.Binding_value_list_ID' '_Binding_value_list.ID'
'_Binding_param_list.Binding_value_list_ID' '_Binding_value_list.ID'
stop_
_item_type.code 'int'
save_
save__Binding_value_list.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Binding_value_list.Name'
_item.category_id 'Binding_value_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Binding_value_list.Data_file_name
_item_description.description
;
The name of the file submitted with this depostion that contains the quantitative
data for this saveframe.
;
_item.name '_Binding_value_list.Data_file_name'
_item.category_id 'Binding_value_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Binding_value_list.Sample_condition_list_ID
_item_description.description
;
Pointer to '_Sample_condition_list.ID'
;
_item.name '_Binding_value_list.Sample_condition_list_ID'
_item.category_id 'Binding_value_list'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Binding_value_list.Sample_condition_list_label
_item_description.description
;
The label for the set of experimental sample conditions used to collect
the binding data.
;
_item.name '_Binding_value_list.Sample_condition_list_label'
_item.category_id 'Binding_value_list'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Binding_value_list.Details
_item_description.description
;
Text describing the reported binding values.
;
_item.name '_Binding_value_list.Details'
_item.category_id 'Binding_value_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Binding_value_list.Text_data_format
_item_description.description
;
The data format used to represent the binding data as ASCII text in the
text block that is the value to the '_Binding_value_list.Text_data' tag.
;
_item.name '_Binding_value_list.Text_data_format'
_item.category_id 'Binding_value_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Binding_value_list.Text_data
_item_description.description
;
A set of binding data formatted as ASCII text.
;
_item.name '_Binding_value_list.Text_data'
_item.category_id 'Binding_value_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save_Binding_experiment
_category.description
;
NOT AVAILABLE
;
_category.id 'Binding_experiment'
loop_
_category_key.name
'_Binding_experiment.Experiment_ID'
'_Binding_experiment.Entry_ID'
'_Binding_experiment.Binding_value_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'binding_data'
stop_
save_
save__Binding_experiment.Experiment_ID
_item_description.description
;
Pointer to '_Experiment.ID'
;
_item.name '_Binding_experiment.Experiment_ID'
_item.category_id 'Binding_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Binding_experiment.Experiment_name
_item_description.description
;
?
;
_item.name '_Binding_experiment.Experiment_name'
_item.category_id 'Binding_experiment'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Binding_experiment.Sample_ID
_item_description.description
;
Pointer to '_Sample.ID'
;
_item.name '_Binding_experiment.Sample_ID'
_item.category_id 'Binding_experiment'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Binding_experiment.Sample_label
_item_description.description
;
Pointer to a saveframe of the category 'sample'
;
_item.name '_Binding_experiment.Sample_label'
_item.category_id 'Binding_experiment'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Binding_experiment.Sample_state
_item_description.description
;
Physical state of the sample either anisotropic or isotropic.
;
_item.name '_Binding_experiment.Sample_state'
_item.category_id 'Binding_experiment'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
anisotropic ?
isotropic ?
stop_
save_
save__Binding_experiment.Sf_ID
_item_description.description
;
Pointer to '_Binding_value_list.Sf_ID'
;
_item.name '_Binding_experiment.Sf_ID'
_item.category_id 'Binding_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Binding_experiment.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Binding_experiment.Entry_ID'
_item.category_id 'Binding_experiment'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Binding_experiment.Binding_value_list_ID
_item_description.description
;
Pointer to '_Binding_value_list.ID'
;
_item.name '_Binding_experiment.Binding_value_list_ID'
_item.category_id 'Binding_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Binding_software
_category.description
;
NOT AVAILABLE
;
_category.id 'Binding_software'
loop_
_category_key.name
'_Binding_software.Software_ID'
'_Binding_software.Entry_ID'
'_Binding_software.Binding_value_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'binding_data'
stop_
save_
save__Binding_software.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_Binding_software.Software_ID'
_item.category_id 'Binding_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Binding_software.Software_label
_item_description.description
;
Pointer to a saveframe of the category 'software'
;
_item.name '_Binding_software.Software_label'
_item.category_id 'Binding_software'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Binding_software.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_Binding_software.Method_ID'
_item.category_id 'Binding_software'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Binding_software.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_Binding_software.Method_label'
_item.category_id 'Binding_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Binding_software.Sf_ID
_item_description.description
;
Pointer to '_Binding_value_list.Sf_ID'
;
_item.name '_Binding_software.Sf_ID'
_item.category_id 'Binding_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Binding_software.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Binding_software.Entry_ID'
_item.category_id 'Binding_software'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Binding_software.Binding_value_list_ID
_item_description.description
;
Pointer to '_Binding_value_list.ID'
;
_item.name '_Binding_software.Binding_value_list_ID'
_item.category_id 'Binding_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Binding_result
_category.description
;
NOT AVAILABLE
;
_category.id 'Binding_result'
loop_
_category_key.name
'_Binding_result.ID'
'_Binding_result.Entry_ID'
'_Binding_result.Binding_value_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'binding_data'
stop_
save_
save__Binding_result.ID
_item_description.description
;
Unique identifier for the observed binding constant.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Binding_result.ID' 'Binding_result' yes
'_Binding_partners.Binding_result_ID' 'Binding_partners' yes
'_Binding_param.Binding_result_ID' 'Binding_param' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Binding_partners.Binding_result_ID' '_Binding_result.ID'
'_Binding_param.Binding_result_ID' '_Binding_result.ID'
stop_
_item_type.code 'int'
save_
save__Binding_result.Experiment_ID
_item_description.description
;
Pointer to '_Experiment.ID'
;
_item.name '_Binding_result.Experiment_ID'
_item.category_id 'Binding_result'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Binding_result.Assembly_ID
_item_description.description
;
Pointer to '_Assembly.ID'
;
_item.name '_Binding_result.Assembly_ID'
_item.category_id 'Binding_result'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Binding_result.Atm_obs_assembly_atom_ID
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Binding_result.Atm_obs_assembly_atom_ID'
_item.category_id 'Binding_result'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Binding_result.Atm_obs_entity_assembly_ID
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Binding_result.Atm_obs_entity_assembly_ID'
_item.category_id 'Binding_result'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Binding_result.Atm_obs_entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Binding_result.Atm_obs_entity_ID'
_item.category_id 'Binding_result'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Binding_result.Atm_obs_comp_index_ID
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Binding_result.Atm_obs_comp_index_ID'
_item.category_id 'Binding_result'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Binding_result.Atm_obs_seq_ID
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Binding_result.Atm_obs_seq_ID'
_item.category_id 'Binding_result'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Binding_result.Atm_obs_comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Binding_result.Atm_obs_comp_ID'
_item.category_id 'Binding_result'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Binding_result.Atm_obs_atom_ID
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Binding_result.Atm_obs_atom_ID'
_item.category_id 'Binding_result'
_item.mandatory_code no
_item_type.code 'atcode'
save_
save__Binding_result.Atm_obs_atom_type
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_Binding_result.Atm_obs_atom_type'
_item.category_id 'Binding_result'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Binding_result.Atm_obs_atom_isotope_number
_item_description.description
;
?
;
_item.name '_Binding_result.Atm_obs_atom_isotope_number'
_item.category_id 'Binding_result'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Binding_result.Resonance_ID
_item_description.description
;
?
;
_item.name '_Binding_result.Resonance_ID'
_item.category_id 'Binding_result'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Binding_result.Atm_obs_auth_entity_assembly_ID
_item_description.description
;
?
;
_item.name '_Binding_result.Atm_obs_auth_entity_assembly_ID'
_item.category_id 'Binding_result'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Binding_result.Atm_obs_auth_seq_ID
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Binding_result.Atm_obs_auth_seq_ID'
_item.category_id 'Binding_result'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__Binding_result.Atm_obs_auth_comp_ID
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Binding_result.Atm_obs_auth_comp_ID'
_item.category_id 'Binding_result'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__Binding_result.Atm_obs_auth_atom_ID
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Binding_result.Atm_obs_auth_atom_ID'
_item.category_id 'Binding_result'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__Binding_result.Expt_observed_param
_item_description.description
;
?
;
_item.name '_Binding_result.Expt_observed_param'
_item.category_id 'Binding_result'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Binding_result.Val_type
_item_description.description
;
?
;
_item.name '_Binding_result.Val_type'
_item.category_id 'Binding_result'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Binding_result.Val
_item_description.description
;
Binding value estimated from a fit of a binding titration data set.
;
_item.name '_Binding_result.Val'
_item.category_id 'Binding_result'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Binding_result.Val_err
_item_description.description
;
Estimated error in the binding constant.
;
_item.name '_Binding_result.Val_err'
_item.category_id 'Binding_result'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Binding_result.Val_units
_item_description.description
;
?
;
_item.name '_Binding_result.Val_units'
_item.category_id 'Binding_result'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Binding_result.Sf_ID
_item_description.description
;
Pointer to '_Binding_value_list.Sf_ID'
;
_item.name '_Binding_result.Sf_ID'
_item.category_id 'Binding_result'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Binding_result.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Binding_result.Entry_ID'
_item.category_id 'Binding_result'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Binding_result.Binding_value_list_ID
_item_description.description
;
Pointer to '_Binding_value_list.ID'
;
_item.name '_Binding_result.Binding_value_list_ID'
_item.category_id 'Binding_result'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Binding_partners
_category.description
;
NOT AVAILABLE
;
_category.id 'Binding_partners'
loop_
_category_key.name
'_Binding_partners.Assembly_ID'
'_Binding_partners.Entity_ID'
'_Binding_partners.Entry_ID'
'_Binding_partners.Binding_value_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'binding_data'
stop_
save_
save__Binding_partners.Binding_result_ID
_item_description.description
;
Pointer to '_Binding_result.ID'
;
_item.name '_Binding_partners.Binding_result_ID'
_item.category_id 'Binding_partners'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Binding_partners.Assembly_ID
_item_description.description
;
Pointer to '_Assembly.ID'
;
_item.name '_Binding_partners.Assembly_ID'
_item.category_id 'Binding_partners'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Binding_partners.Entity_assembly_ID
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Binding_partners.Entity_assembly_ID'
_item.category_id 'Binding_partners'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Binding_partners.Entity_assembly_name
_item_description.description
;
?
;
_item.name '_Binding_partners.Entity_assembly_name'
_item.category_id 'Binding_partners'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Binding_partners.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Binding_partners.Entity_ID'
_item.category_id 'Binding_partners'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Binding_partners.Entity_label
_item_description.description
;
?
;
_item.name '_Binding_partners.Entity_label'
_item.category_id 'Binding_partners'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Binding_partners.Sf_ID
_item_description.description
;
Pointer to '_Binding_value_list.Sf_ID'
;
_item.name '_Binding_partners.Sf_ID'
_item.category_id 'Binding_partners'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Binding_partners.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Binding_partners.Entry_ID'
_item.category_id 'Binding_partners'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Binding_partners.Binding_value_list_ID
_item_description.description
;
Pointer to '_Binding_value_list.ID'
;
_item.name '_Binding_partners.Binding_value_list_ID'
_item.category_id 'Binding_partners'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Binding_param_list
_category.description
;
NOT AVAILABLE
;
_category.id 'Binding_param_list'
loop_
_category_key.name
'_Binding_param_list.Entry_ID'
'_Binding_param_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'binding_param_list'
stop_
save_
save__Binding_param_list.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_Binding_param_list.Sf_category'
_item.category_id 'Binding_param_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Binding_param_list.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_Binding_param_list.Sf_framecode'
_item.category_id 'Binding_param_list'
_item.mandatory_code yes
_item_type.code 'framecode'
_item_default.value 'binding_parameter'
save_
save__Binding_param_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Binding_param_list.Entry_ID'
_item.category_id 'Binding_param_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Binding_param_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Binding_param_list.Sf_ID' 'Binding_param_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Binding_param_list.ID
_item_description.description
;
Unique identifier for the list of data values used to calculate a pKa value.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Binding_param_list.ID' 'Binding_param_list' yes
'_Binding_param.Binding_param_list_ID' 'Binding_param' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Binding_param.Binding_param_list_ID' '_Binding_param_list.ID'
stop_
_item_type.code 'int'
save_
save__Binding_param_list.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Binding_param_list.Name'
_item.category_id 'Binding_param_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Binding_param_list.Binding_value_list_ID
_item_description.description
;
Pointer to '_Binding_value_list.ID'
;
_item.name '_Binding_param_list.Binding_value_list_ID'
_item.category_id 'Binding_param_list'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Binding_param_list.Binding_value_list_label
_item_description.description
;
Pointer to the saveframe where the binding constant values are reported
that were calculated from the measured data values provided in this save frame.
;
_item.name '_Binding_param_list.Binding_value_list_label'
_item.category_id 'Binding_param_list'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Binding_param_list.Concentration_val_units
_item_description.description
;
Units for the concentration values reported in the save frame.
;
_item.name '_Binding_param_list.Concentration_val_units'
_item.category_id 'Binding_param_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Binding_param_list.Observed_param
_item_description.description
;
The experimental parameter measured when collecting the data used to calculate
binding constants.
;
_item.name '_Binding_param_list.Observed_param'
_item.category_id 'Binding_param_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Binding_param_list.Data_file_name
_item_description.description
;
The name of the file submitted with this depostion that contains the quantitative
data for this saveframe.
;
_item.name '_Binding_param_list.Data_file_name'
_item.category_id 'Binding_param_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Binding_param_list.Details
_item_description.description
;
Text describing the reported binding parameter values.
;
_item.name '_Binding_param_list.Details'
_item.category_id 'Binding_param_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Binding_param_list.Text_data_format
_item_description.description
;
The data format used to represent the binding titration data as ASCII text
in the text block that is the value to the '_Binding_param_list.Text_data' tag.
;
_item.name '_Binding_param_list.Text_data_format'
_item.category_id 'Binding_param_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Binding_param_list.Text_data
_item_description.description
;
A set of binding titration data formatted as ASCII text.
;
_item.name '_Binding_param_list.Text_data'
_item.category_id 'Binding_param_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save_Binding_param
_category.description
;
NOT AVAILABLE
;
_category.id 'Binding_param'
loop_
_category_key.name
'_Binding_param.ID'
'_Binding_param.Entry_ID'
'_Binding_param.Binding_param_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'binding_param_list'
stop_
save_
save__Binding_param.ID
_item_description.description
;
Unique identifier for the observed parameter value.
;
_item.name '_Binding_param.ID'
_item.category_id 'Binding_param'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Binding_param.Binding_result_ID
_item_description.description
;
Pointer to '_Binding_result.ID'
;
_item.name '_Binding_param.Binding_result_ID'
_item.category_id 'Binding_param'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Binding_param.Concentration_val
_item_description.description
;
Concentration value at which the observed parameter value was measured.
;
_item.name '_Binding_param.Concentration_val'
_item.category_id 'Binding_param'
_item.mandatory_code yes
_item_type.code 'float'
save_
save__Binding_param.Concentration_val_err
_item_description.description
;
Error in the measured value.
;
_item.name '_Binding_param.Concentration_val_err'
_item.category_id 'Binding_param'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Binding_param.Concentration_val_units
_item_description.description
;
?
;
_item.name '_Binding_param.Concentration_val_units'
_item.category_id 'Binding_param'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Binding_param.Observed_param_val
_item_description.description
;
Value for the observed parameter.
;
_item.name '_Binding_param.Observed_param_val'
_item.category_id 'Binding_param'
_item.mandatory_code yes
_item_type.code 'float'
save_
save__Binding_param.Observed_param_val_err
_item_description.description
;
Error in the reported parameter value.
;
_item.name '_Binding_param.Observed_param_val_err'
_item.category_id 'Binding_param'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Binding_param.Observed_param
_item_description.description
;
?
;
_item.name '_Binding_param.Observed_param'
_item.category_id 'Binding_param'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Binding_param.Sf_ID
_item_description.description
;
Pointer to '_Binding_param_list.Sf_ID'
;
_item.name '_Binding_param.Sf_ID'
_item.category_id 'Binding_param'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Binding_param.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Binding_param.Entry_ID'
_item.category_id 'Binding_param'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Binding_param.Binding_param_list_ID
_item_description.description
;
Pointer to '_Binding_param_list.ID'
;
_item.name '_Binding_param.Binding_param_list_ID'
_item.category_id 'Binding_param'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Deduced_secd_struct_list
_category.description
;
Items in the deduced_secd_struct_list category provide information about a list of reported secondary structure elements deduced from experimental data and not from a calculated structure.
;
_category.id 'Deduced_secd_struct_list'
loop_
_category_key.name
'_Deduced_secd_struct_list.Entry_ID'
'_Deduced_secd_struct_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'deduced_secd_struct_features'
stop_
save_
save__Deduced_secd_struct_list.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_Deduced_secd_struct_list.Sf_category'
_item.category_id 'Deduced_secd_struct_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Deduced_secd_struct_list.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_Deduced_secd_struct_list.Sf_framecode'
_item.category_id 'Deduced_secd_struct_list'
_item.mandatory_code yes
_item_type.code 'framecode'
_item_default.value 'secondary_structure_feature_list_1'
save_
save__Deduced_secd_struct_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Deduced_secd_struct_list.Entry_ID'
_item.category_id 'Deduced_secd_struct_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Deduced_secd_struct_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Deduced_secd_struct_list.Sf_ID' 'Deduced_secd_struct_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Deduced_secd_struct_list.ID
_item_description.description
;
Unique identifier for the list of reported secondary structure features.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Deduced_secd_struct_list.ID' 'Deduced_secd_struct_list' yes
'_Deduced_secd_struct_experiment.Deduced_secd_struct_list_ID' 'Deduced_secd_struct_experiment' yes
'_Deduced_secd_struct_software.Deduced_secd_struct_list_ID' 'Deduced_secd_struct_software' yes
'_Deduced_secd_struct_exptl.Deduced_secd_struct_list_ID' 'Deduced_secd_struct_exptl' yes
'_Deduced_secd_struct_feature.Deduced_secd_struct_list_ID' 'Deduced_secd_struct_feature' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Deduced_secd_struct_experiment.Deduced_secd_struct_list_ID' '_Deduced_secd_struct_list.ID'
'_Deduced_secd_struct_software.Deduced_secd_struct_list_ID' '_Deduced_secd_struct_list.ID'
'_Deduced_secd_struct_exptl.Deduced_secd_struct_list_ID' '_Deduced_secd_struct_list.ID'
'_Deduced_secd_struct_feature.Deduced_secd_struct_list_ID' '_Deduced_secd_struct_list.ID'
stop_
_item_type.code 'int'
save_
save__Deduced_secd_struct_list.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Deduced_secd_struct_list.Name'
_item.category_id 'Deduced_secd_struct_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Deduced_secd_struct_list.Data_file_name
_item_description.description
;
The name of the file submitted with this depostion that contains the quantitative
data for this saveframe.
;
_item.name '_Deduced_secd_struct_list.Data_file_name'
_item.category_id 'Deduced_secd_struct_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Deduced_secd_struct_list.Details
_item_description.description
;
Text providing additional information about the set of secondary structural
elements and their derivation.
;
_item.name '_Deduced_secd_struct_list.Details'
_item.category_id 'Deduced_secd_struct_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Deduced_secd_struct_list.Sample_condition_list_ID
_item_description.description
;
Pointer to '_Sample_condition_list.ID'
;
_item.name '_Deduced_secd_struct_list.Sample_condition_list_ID'
_item.category_id 'Deduced_secd_struct_list'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Deduced_secd_struct_list.Sample_condition_list_label
_item_description.description
;
Pointer to a saveframe of the category 'sample_conditions'
;
_item.name '_Deduced_secd_struct_list.Sample_condition_list_label'
_item.category_id 'Deduced_secd_struct_list'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Deduced_secd_struct_list.Residue_struct_value_details
_item_description.description
;
Text providing additional information about the values assigned to specific
residues in the secondary structures.
;
_item.name '_Deduced_secd_struct_list.Residue_struct_value_details'
_item.category_id 'Deduced_secd_struct_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Deduced_secd_struct_list.Text_data_format
_item_description.description
;
The data format used to represent the secondary structure data as ASCII
text in the text block that is the value to the '_Deduced_secd_struct_list.Text_data'
tag.
;
_item.name '_Deduced_secd_struct_list.Text_data_format'
_item.category_id 'Deduced_secd_struct_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Deduced_secd_struct_list.Text_data
_item_description.description
;
A set of secondary structure data formatted as ASCII text.
;
_item.name '_Deduced_secd_struct_list.Text_data'
_item.category_id 'Deduced_secd_struct_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save_Deduced_secd_struct_experiment
_category.description
;
Items in the deduced_secd_struct_experiment category provide pointers to the NMR experiments and samples used to derive the data.
;
_category.id 'Deduced_secd_struct_experiment'
loop_
_category_key.name
'_Deduced_secd_struct_experiment.Experiment_ID'
'_Deduced_secd_struct_experiment.Entry_ID'
'_Deduced_secd_struct_experiment.Deduced_secd_struct_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'deduced_secd_struct_features'
stop_
save_
save__Deduced_secd_struct_experiment.Experiment_ID
_item_description.description
;
Pointer to '_Experiment.ID'
;
_item.name '_Deduced_secd_struct_experiment.Experiment_ID'
_item.category_id 'Deduced_secd_struct_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Deduced_secd_struct_experiment.Experiment_name
_item_description.description
;
Pointer to a saveframe of the category 'NMR_spectrometer_expt'
;
_item.name '_Deduced_secd_struct_experiment.Experiment_name'
_item.category_id 'Deduced_secd_struct_experiment'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Deduced_secd_struct_experiment.Sample_ID
_item_description.description
;
Pointer to '_Sample.ID'
;
_item.name '_Deduced_secd_struct_experiment.Sample_ID'
_item.category_id 'Deduced_secd_struct_experiment'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Deduced_secd_struct_experiment.Sample_label
_item_description.description
;
Pointer to a saveframe of the category 'sample'
;
_item.name '_Deduced_secd_struct_experiment.Sample_label'
_item.category_id 'Deduced_secd_struct_experiment'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Deduced_secd_struct_experiment.Sample_state
_item_description.description
;
Physical state of the sample either anisotropic or isotropic.
;
_item.name '_Deduced_secd_struct_experiment.Sample_state'
_item.category_id 'Deduced_secd_struct_experiment'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
isotropic ?
anisotropic ?
solid ?
stop_
save_
save__Deduced_secd_struct_experiment.Sf_ID
_item_description.description
;
Pointer to '_Deduced_secd_struct_list.Sf_ID'
;
_item.name '_Deduced_secd_struct_experiment.Sf_ID'
_item.category_id 'Deduced_secd_struct_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Deduced_secd_struct_experiment.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Deduced_secd_struct_experiment.Entry_ID'
_item.category_id 'Deduced_secd_struct_experiment'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Deduced_secd_struct_experiment.Deduced_secd_struct_list_ID
_item_description.description
;
Pointer to '_Deduced_secd_struct_list.ID'
;
_item.name '_Deduced_secd_struct_experiment.Deduced_secd_struct_list_ID'
_item.category_id 'Deduced_secd_struct_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Deduced_secd_struct_software
_category.description
;
Items in the deduced_secd_struct_software category provide pointers to the software category and methods category where descriptions of software applications and methods can be found.
;
_category.id 'Deduced_secd_struct_software'
loop_
_category_key.name
'_Deduced_secd_struct_software.Software_ID'
'_Deduced_secd_struct_software.Entry_ID'
'_Deduced_secd_struct_software.Deduced_secd_struct_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'deduced_secd_struct_features'
stop_
save_
save__Deduced_secd_struct_software.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_Deduced_secd_struct_software.Software_ID'
_item.category_id 'Deduced_secd_struct_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Deduced_secd_struct_software.Software_label
_item_description.description
;
Pointer to a saveframe of the category 'software'
;
_item.name '_Deduced_secd_struct_software.Software_label'
_item.category_id 'Deduced_secd_struct_software'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Deduced_secd_struct_software.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_Deduced_secd_struct_software.Method_ID'
_item.category_id 'Deduced_secd_struct_software'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Deduced_secd_struct_software.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_Deduced_secd_struct_software.Method_label'
_item.category_id 'Deduced_secd_struct_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Deduced_secd_struct_software.Sf_ID
_item_description.description
;
Pointer to '_Deduced_secd_struct_list.Sf_ID'
;
_item.name '_Deduced_secd_struct_software.Sf_ID'
_item.category_id 'Deduced_secd_struct_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Deduced_secd_struct_software.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Deduced_secd_struct_software.Entry_ID'
_item.category_id 'Deduced_secd_struct_software'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Deduced_secd_struct_software.Deduced_secd_struct_list_ID
_item_description.description
;
Pointer to '_Deduced_secd_struct_list.ID'
;
_item.name '_Deduced_secd_struct_software.Deduced_secd_struct_list_ID'
_item.category_id 'Deduced_secd_struct_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Deduced_secd_struct_exptl
_category.description
;
Items in the deduced_secd_struct_exptl describe secondary structure elements and their orientations determined experimentally.
;
_category.id 'Deduced_secd_struct_exptl'
loop_
_category_key.name
'_Deduced_secd_struct_exptl.ID'
'_Deduced_secd_struct_exptl.Entry_ID'
'_Deduced_secd_struct_exptl.Deduced_secd_struct_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'deduced_secd_struct_features'
stop_
save_
save__Deduced_secd_struct_exptl.ID
_item_description.description
;
An integer value that uniquely defines the secondary structure in the list.
;
_item.name '_Deduced_secd_struct_exptl.ID'
_item.category_id 'Deduced_secd_struct_exptl'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Deduced_secd_struct_exptl.Entity_assembly_ID
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Deduced_secd_struct_exptl.Entity_assembly_ID'
_item.category_id 'Deduced_secd_struct_exptl'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Deduced_secd_struct_exptl.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Deduced_secd_struct_exptl.Entity_ID'
_item.category_id 'Deduced_secd_struct_exptl'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Deduced_secd_struct_exptl.Comp_index_ID_start
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Deduced_secd_struct_exptl.Comp_index_ID_start'
_item.category_id 'Deduced_secd_struct_exptl'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Deduced_secd_struct_exptl.Comp_index_ID_end
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Deduced_secd_struct_exptl.Comp_index_ID_end'
_item.category_id 'Deduced_secd_struct_exptl'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Deduced_secd_struct_exptl.Seq_ID_start
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Deduced_secd_struct_exptl.Seq_ID_start'
_item.category_id 'Deduced_secd_struct_exptl'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Deduced_secd_struct_exptl.Seq_ID_end
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Deduced_secd_struct_exptl.Seq_ID_end'
_item.category_id 'Deduced_secd_struct_exptl'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Deduced_secd_struct_exptl.Auth_seq_ID_start
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Deduced_secd_struct_exptl.Auth_seq_ID_start'
_item.category_id 'Deduced_secd_struct_exptl'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Deduced_secd_struct_exptl.Auth_seq_ID_end
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Deduced_secd_struct_exptl.Auth_seq_ID_end'
_item.category_id 'Deduced_secd_struct_exptl'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Deduced_secd_struct_exptl.Name
_item_description.description
;
Name assigned to the secondary structural element.
;
_item.name '_Deduced_secd_struct_exptl.Name'
_item.category_id 'Deduced_secd_struct_exptl'
_item.mandatory_code yes
_item_type.code 'line'
loop_
_item_examples.case
;
helix A
;
stop_
save_
save__Deduced_secd_struct_exptl.Code
_item_description.description
;
Code that defines the type of secondary structural element.
;
_item.name '_Deduced_secd_struct_exptl.Code'
_item.category_id 'Deduced_secd_struct_exptl'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Deduced_secd_struct_exptl.Static_field_orientation_angle
_item_description.description
;
The angle between the axis of+BA1528 a helical structural element and the
static field (Bo) for a solid state sample.
;
_item.name '_Deduced_secd_struct_exptl.Static_field_orientation_angle'
_item.category_id 'Deduced_secd_struct_exptl'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Deduced_secd_struct_exptl.Selection_method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_Deduced_secd_struct_exptl.Selection_method_ID'
_item.category_id 'Deduced_secd_struct_exptl'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Deduced_secd_struct_exptl.Selection_method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_Deduced_secd_struct_exptl.Selection_method_label'
_item.category_id 'Deduced_secd_struct_exptl'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Deduced_secd_struct_exptl.Details
_item_description.description
;
Text providing additional information regarding the secondary structure element.
;
_item.name '_Deduced_secd_struct_exptl.Details'
_item.category_id 'Deduced_secd_struct_exptl'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Deduced_secd_struct_exptl.Sf_ID
_item_description.description
;
Pointer to '_Deduced_secd_struct_list.Sf_ID'
;
_item.name '_Deduced_secd_struct_exptl.Sf_ID'
_item.category_id 'Deduced_secd_struct_exptl'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Deduced_secd_struct_exptl.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Deduced_secd_struct_exptl.Entry_ID'
_item.category_id 'Deduced_secd_struct_exptl'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Deduced_secd_struct_exptl.Deduced_secd_struct_list_ID
_item_description.description
;
Pointer to '_Deduced_secd_struct_list.ID'
;
_item.name '_Deduced_secd_struct_exptl.Deduced_secd_struct_list_ID'
_item.category_id 'Deduced_secd_struct_exptl'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Deduced_secd_struct_feature
_category.description
;
Items in the deduced_secd_struct_feature category define the kinds of secondary structure features that have been deduced to exist from the experimental data in an entry.
;
_category.id 'Deduced_secd_struct_feature'
loop_
_category_key.name
'_Deduced_secd_struct_feature.ID'
'_Deduced_secd_struct_feature.Entity_assembly_ID'
'_Deduced_secd_struct_feature.Comp_index_ID'
'_Deduced_secd_struct_feature.Atom_ID'
'_Deduced_secd_struct_feature.Entry_ID'
'_Deduced_secd_struct_feature.Deduced_secd_struct_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'deduced_secd_struct_features'
stop_
save_
save__Deduced_secd_struct_feature.ID
_item_description.description
;
Unique identifier for the reported secondary structure feature.
;
_item.name '_Deduced_secd_struct_feature.ID'
_item.category_id 'Deduced_secd_struct_feature'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Deduced_secd_struct_feature.Assembly_atom_ID
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Deduced_secd_struct_feature.Assembly_atom_ID'
_item.category_id 'Deduced_secd_struct_feature'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Deduced_secd_struct_feature.Entity_assembly_ID
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Deduced_secd_struct_feature.Entity_assembly_ID'
_item.category_id 'Deduced_secd_struct_feature'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Deduced_secd_struct_feature.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Deduced_secd_struct_feature.Entity_ID'
_item.category_id 'Deduced_secd_struct_feature'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Deduced_secd_struct_feature.Comp_index_ID
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Deduced_secd_struct_feature.Comp_index_ID'
_item.category_id 'Deduced_secd_struct_feature'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Deduced_secd_struct_feature.Seq_ID
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Deduced_secd_struct_feature.Seq_ID'
_item.category_id 'Deduced_secd_struct_feature'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Deduced_secd_struct_feature.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Deduced_secd_struct_feature.Comp_ID'
_item.category_id 'Deduced_secd_struct_feature'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Deduced_secd_struct_feature.Atom_ID
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Deduced_secd_struct_feature.Atom_ID'
_item.category_id 'Deduced_secd_struct_feature'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Deduced_secd_struct_feature.Atom_type
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_Deduced_secd_struct_feature.Atom_type'
_item.category_id 'Deduced_secd_struct_feature'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Deduced_secd_struct_feature.Chem_comp_struct_val
_item_description.description
;
A value defining the assignment of the chemical component to a secondary
structure feature.
;
_item.name '_Deduced_secd_struct_feature.Chem_comp_struct_val'
_item.category_id 'Deduced_secd_struct_feature'
_item.mandatory_code yes
_item_type.code 'float'
save_
save__Deduced_secd_struct_feature.Chem_comp_struct_element_type
_item_description.description
;
Enter a name for this secondary structure element
;
_item.name '_Deduced_secd_struct_feature.Chem_comp_struct_element_type'
_item.category_id 'Deduced_secd_struct_feature'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Deduced_secd_struct_feature.Figure_of_merit
_item_description.description
;
A value that indicates the certainty with which this secondary structure
feature has been determined.
;
_item.name '_Deduced_secd_struct_feature.Figure_of_merit'
_item.category_id 'Deduced_secd_struct_feature'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Deduced_secd_struct_feature.Spin_system_ID
_item_description.description
;
Pointer to '_Spin_system.ID'
;
_item.name '_Deduced_secd_struct_feature.Spin_system_ID'
_item.category_id 'Deduced_secd_struct_feature'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Deduced_secd_struct_feature.Auth_entity_assembly_ID
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_Deduced_secd_struct_feature.Auth_entity_assembly_ID'
_item.category_id 'Deduced_secd_struct_feature'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Deduced_secd_struct_feature.Auth_seq_ID
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Deduced_secd_struct_feature.Auth_seq_ID'
_item.category_id 'Deduced_secd_struct_feature'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__Deduced_secd_struct_feature.Auth_comp_ID
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Deduced_secd_struct_feature.Auth_comp_ID'
_item.category_id 'Deduced_secd_struct_feature'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__Deduced_secd_struct_feature.Auth_atom_ID
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Deduced_secd_struct_feature.Auth_atom_ID'
_item.category_id 'Deduced_secd_struct_feature'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__Deduced_secd_struct_feature.Sf_ID
_item_description.description
;
Pointer to '_Deduced_secd_struct_list.Sf_ID'
;
_item.name '_Deduced_secd_struct_feature.Sf_ID'
_item.category_id 'Deduced_secd_struct_feature'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Deduced_secd_struct_feature.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Deduced_secd_struct_feature.Entry_ID'
_item.category_id 'Deduced_secd_struct_feature'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Deduced_secd_struct_feature.Deduced_secd_struct_list_ID
_item_description.description
;
Pointer to '_Deduced_secd_struct_list.ID'
;
_item.name '_Deduced_secd_struct_feature.Deduced_secd_struct_list_ID'
_item.category_id 'Deduced_secd_struct_feature'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Deduced_H_bond_list
_category.description
;
Items in the deduced_H_bond_list category provide information about a list of reported hydrogen bonds deduced from experimental data and not from a calculated structure.
;
_category.id 'Deduced_H_bond_list'
loop_
_category_key.name
'_Deduced_H_bond_list.Entry_ID'
'_Deduced_H_bond_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'deduced_hydrogen_bonds'
stop_
save_
save__Deduced_H_bond_list.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_Deduced_H_bond_list.Sf_category'
_item.category_id 'Deduced_H_bond_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Deduced_H_bond_list.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_Deduced_H_bond_list.Sf_framecode'
_item.category_id 'Deduced_H_bond_list'
_item.mandatory_code yes
_item_type.code 'framecode'
_item_default.value 'deduced_H_bond_list_1'
save_
save__Deduced_H_bond_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Deduced_H_bond_list.Entry_ID'
_item.category_id 'Deduced_H_bond_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Deduced_H_bond_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Deduced_H_bond_list.Sf_ID' 'Deduced_H_bond_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Deduced_H_bond_list.ID
_item_description.description
;
Unique identifier for the list of reported hydrogen bonds deduced from
experimental data.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Deduced_H_bond_list.ID' 'Deduced_H_bond_list' yes
'_Deduced_H_bond_experiment.Deduced_H_bond_list_ID' 'Deduced_H_bond_experiment' yes
'_Deduced_H_bond_software.Deduced_H_bond_list_ID' 'Deduced_H_bond_software' yes
'_Deduced_H_bond.Deduced_hydrogen_bond_list_ID' 'Deduced_H_bond' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Deduced_H_bond_experiment.Deduced_H_bond_list_ID' '_Deduced_H_bond_list.ID'
'_Deduced_H_bond_software.Deduced_H_bond_list_ID' '_Deduced_H_bond_list.ID'
'_Deduced_H_bond.Deduced_hydrogen_bond_list_ID' '_Deduced_H_bond_list.ID'
stop_
_item_type.code 'int'
save_
save__Deduced_H_bond_list.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Deduced_H_bond_list.Name'
_item.category_id 'Deduced_H_bond_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Deduced_H_bond_list.Data_file_name
_item_description.description
;
The name of the file submitted with this depostion that contains the quantitative
data for this saveframe.
;
_item.name '_Deduced_H_bond_list.Data_file_name'
_item.category_id 'Deduced_H_bond_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Deduced_H_bond_list.Details
_item_description.description
;
Text providing additional information regarding the hydrogen bonds.
;
_item.name '_Deduced_H_bond_list.Details'
_item.category_id 'Deduced_H_bond_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Deduced_H_bond_list.Sample_condition_list_ID
_item_description.description
;
Pointer to '_Sample_condition_list.ID'
;
_item.name '_Deduced_H_bond_list.Sample_condition_list_ID'
_item.category_id 'Deduced_H_bond_list'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Deduced_H_bond_list.Sample_condition_list_label
_item_description.description
;
Pointer to a saveframe of the category 'sample_conditions'
;
_item.name '_Deduced_H_bond_list.Sample_condition_list_label'
_item.category_id 'Deduced_H_bond_list'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Deduced_H_bond_list.Text_data_format
_item_description.description
;
The data format used to represent the deduced hydrogen bond data as ASCII
text in the text block that is the value to the '_Deduced_H_bond_list.Text_data' tag.
;
_item.name '_Deduced_H_bond_list.Text_data_format'
_item.category_id 'Deduced_H_bond_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Deduced_H_bond_list.Text_data
_item_description.description
;
A set of hydrogen bond data formatted as ASCII text.
;
_item.name '_Deduced_H_bond_list.Text_data'
_item.category_id 'Deduced_H_bond_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save_Deduced_H_bond_experiment
_category.description
;
Items in the deduced_H_bond_experiment category provide pointers to the NMR experiments and samples used to derive the data.
;
_category.id 'Deduced_H_bond_experiment'
loop_
_category_key.name
'_Deduced_H_bond_experiment.Experiment_ID'
'_Deduced_H_bond_experiment.Entry_ID'
'_Deduced_H_bond_experiment.Deduced_H_bond_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'deduced_hydrogen_bonds'
stop_
save_
save__Deduced_H_bond_experiment.Experiment_ID
_item_description.description
;
Pointer to '_Experiment.ID'
;
_item.name '_Deduced_H_bond_experiment.Experiment_ID'
_item.category_id 'Deduced_H_bond_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Deduced_H_bond_experiment.Experiment_name
_item_description.description
;
Pointer to a saveframe of the category 'NMR_spectrometer_expt'
;
_item.name '_Deduced_H_bond_experiment.Experiment_name'
_item.category_id 'Deduced_H_bond_experiment'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Deduced_H_bond_experiment.Sample_ID
_item_description.description
;
Pointer to '_Sample.ID'
;
_item.name '_Deduced_H_bond_experiment.Sample_ID'
_item.category_id 'Deduced_H_bond_experiment'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Deduced_H_bond_experiment.Sample_label
_item_description.description
;
Pointer to a saveframe of the category 'sample'
;
_item.name '_Deduced_H_bond_experiment.Sample_label'
_item.category_id 'Deduced_H_bond_experiment'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Deduced_H_bond_experiment.Sample_state
_item_description.description
;
Physical state of the sample either anisotropic or isotropic.
;
_item.name '_Deduced_H_bond_experiment.Sample_state'
_item.category_id 'Deduced_H_bond_experiment'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
isotropic ?
anisotropic ?
solid ?
stop_
save_
save__Deduced_H_bond_experiment.Sf_ID
_item_description.description
;
Pointer to '_Deduced_H_bond_list.Sf_ID'
;
_item.name '_Deduced_H_bond_experiment.Sf_ID'
_item.category_id 'Deduced_H_bond_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Deduced_H_bond_experiment.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Deduced_H_bond_experiment.Entry_ID'
_item.category_id 'Deduced_H_bond_experiment'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Deduced_H_bond_experiment.Deduced_H_bond_list_ID
_item_description.description
;
Pointer to '_Deduced_H_bond_list.ID'
;
_item.name '_Deduced_H_bond_experiment.Deduced_H_bond_list_ID'
_item.category_id 'Deduced_H_bond_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Deduced_H_bond_software
_category.description
;
Items in the deduced_H_bond_software category provide pointers to the software category and methods category where descriptions of software applications and methods can be found.
;
_category.id 'Deduced_H_bond_software'
loop_
_category_key.name
'_Deduced_H_bond_software.Software_ID'
'_Deduced_H_bond_software.Entry_ID'
'_Deduced_H_bond_software.Deduced_H_bond_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'deduced_hydrogen_bonds'
stop_
save_
save__Deduced_H_bond_software.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_Deduced_H_bond_software.Software_ID'
_item.category_id 'Deduced_H_bond_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Deduced_H_bond_software.Software_label
_item_description.description
;
Pointer to a saveframe of the category 'software'
;
_item.name '_Deduced_H_bond_software.Software_label'
_item.category_id 'Deduced_H_bond_software'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Deduced_H_bond_software.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_Deduced_H_bond_software.Method_ID'
_item.category_id 'Deduced_H_bond_software'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Deduced_H_bond_software.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_Deduced_H_bond_software.Method_label'
_item.category_id 'Deduced_H_bond_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Deduced_H_bond_software.Sf_ID
_item_description.description
;
Pointer to '_Deduced_H_bond_list.Sf_ID'
;
_item.name '_Deduced_H_bond_software.Sf_ID'
_item.category_id 'Deduced_H_bond_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Deduced_H_bond_software.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Deduced_H_bond_software.Entry_ID'
_item.category_id 'Deduced_H_bond_software'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Deduced_H_bond_software.Deduced_H_bond_list_ID
_item_description.description
;
Pointer to '_Deduced_H_bond_list.ID'
;
_item.name '_Deduced_H_bond_software.Deduced_H_bond_list_ID'
_item.category_id 'Deduced_H_bond_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Deduced_H_bond
_category.description
;
Items in the deduced_H_bond category define the hydrogen bonds that have been deduced to exist in a molecular structure from the experimental data provided in an entry.
;
_category.id 'Deduced_H_bond'
loop_
_category_key.name
'_Deduced_H_bond.ID'
'_Deduced_H_bond.Entry_ID'
'_Deduced_H_bond.Deduced_hydrogen_bond_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'deduced_hydrogen_bonds'
stop_
save_
save__Deduced_H_bond.ID
_item_description.description
;
Unique identifier for the hydrogen bond deduced from experimental data.
;
_item.name '_Deduced_H_bond.ID'
_item.category_id 'Deduced_H_bond'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Deduced_H_bond.Donor_atom_ID
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'. The atom designated is the one that
is donating the proton in the hydrogen bond.
;
_item.name '_Deduced_H_bond.Donor_atom_ID'
_item.category_id 'Deduced_H_bond'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Deduced_H_bond.Heavy_atom_assembly_atom_ID_1
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Deduced_H_bond.Heavy_atom_assembly_atom_ID_1'
_item.category_id 'Deduced_H_bond'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Deduced_H_bond.Heavy_atom_entity_assembly_ID_1
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Deduced_H_bond.Heavy_atom_entity_assembly_ID_1'
_item.category_id 'Deduced_H_bond'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Deduced_H_bond.Heavy_atom_entity_ID_1
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Deduced_H_bond.Heavy_atom_entity_ID_1'
_item.category_id 'Deduced_H_bond'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Deduced_H_bond.Heavy_atom_comp_index_ID_1
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Deduced_H_bond.Heavy_atom_comp_index_ID_1'
_item.category_id 'Deduced_H_bond'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Deduced_H_bond.Heavy_atom_seq_ID_1
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Deduced_H_bond.Heavy_atom_seq_ID_1'
_item.category_id 'Deduced_H_bond'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Deduced_H_bond.Heavy_atom_comp_ID_1
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Deduced_H_bond.Heavy_atom_comp_ID_1'
_item.category_id 'Deduced_H_bond'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Deduced_H_bond.Heavy_atom_atom_ID_1
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Deduced_H_bond.Heavy_atom_atom_ID_1'
_item.category_id 'Deduced_H_bond'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Deduced_H_bond.Heavy_atom_atom_type_1
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_Deduced_H_bond.Heavy_atom_atom_type_1'
_item.category_id 'Deduced_H_bond'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Deduced_H_bond.Heavy_atom_assembly_atom_ID_2
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Deduced_H_bond.Heavy_atom_assembly_atom_ID_2'
_item.category_id 'Deduced_H_bond'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Deduced_H_bond.Heavy_atom_entity_assembly_ID_2
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Deduced_H_bond.Heavy_atom_entity_assembly_ID_2'
_item.category_id 'Deduced_H_bond'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Deduced_H_bond.Heavy_atom_entity_ID_2
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Deduced_H_bond.Heavy_atom_entity_ID_2'
_item.category_id 'Deduced_H_bond'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Deduced_H_bond.Heavy_atom_comp_index_ID_2
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Deduced_H_bond.Heavy_atom_comp_index_ID_2'
_item.category_id 'Deduced_H_bond'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Deduced_H_bond.Heavy_atom_seq_ID_2
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Deduced_H_bond.Heavy_atom_seq_ID_2'
_item.category_id 'Deduced_H_bond'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Deduced_H_bond.Heavy_atom_comp_ID_2
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Deduced_H_bond.Heavy_atom_comp_ID_2'
_item.category_id 'Deduced_H_bond'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Deduced_H_bond.Heavy_atom_atom_ID_2
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Deduced_H_bond.Heavy_atom_atom_ID_2'
_item.category_id 'Deduced_H_bond'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Deduced_H_bond.Heavy_atom_atom_type_2
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_Deduced_H_bond.Heavy_atom_atom_type_2'
_item.category_id 'Deduced_H_bond'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Deduced_H_bond.Heavy_atom_auth_entity_assembly_ID_1
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_Deduced_H_bond.Heavy_atom_auth_entity_assembly_ID_1'
_item.category_id 'Deduced_H_bond'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Deduced_H_bond.Heavy_atom_auth_seq_ID_1
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Deduced_H_bond.Heavy_atom_auth_seq_ID_1'
_item.category_id 'Deduced_H_bond'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__Deduced_H_bond.Heavy_atom_auth_comp_ID_1
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Deduced_H_bond.Heavy_atom_auth_comp_ID_1'
_item.category_id 'Deduced_H_bond'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__Deduced_H_bond.Heavy_atom_auth_atom_ID_1
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Deduced_H_bond.Heavy_atom_auth_atom_ID_1'
_item.category_id 'Deduced_H_bond'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__Deduced_H_bond.Heavy_atom_auth_entity_assembly_ID_2
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_Deduced_H_bond.Heavy_atom_auth_entity_assembly_ID_2'
_item.category_id 'Deduced_H_bond'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Deduced_H_bond.Heavy_atom_auth_seq_ID_2
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Deduced_H_bond.Heavy_atom_auth_seq_ID_2'
_item.category_id 'Deduced_H_bond'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__Deduced_H_bond.Heavy_atom_auth_comp_ID_2
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Deduced_H_bond.Heavy_atom_auth_comp_ID_2'
_item.category_id 'Deduced_H_bond'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__Deduced_H_bond.Heavy_atom_auth_atom_ID_2
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Deduced_H_bond.Heavy_atom_auth_atom_ID_2'
_item.category_id 'Deduced_H_bond'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__Deduced_H_bond.H_atom_assembly_atom_ID
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Deduced_H_bond.H_atom_assembly_atom_ID'
_item.category_id 'Deduced_H_bond'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Deduced_H_bond.H_atom_entity_assembly_ID
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Deduced_H_bond.H_atom_entity_assembly_ID'
_item.category_id 'Deduced_H_bond'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Deduced_H_bond.H_atom_entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Deduced_H_bond.H_atom_entity_ID'
_item.category_id 'Deduced_H_bond'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Deduced_H_bond.H_atom_comp_index_ID
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Deduced_H_bond.H_atom_comp_index_ID'
_item.category_id 'Deduced_H_bond'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Deduced_H_bond.H_atom_seq_ID
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Deduced_H_bond.H_atom_seq_ID'
_item.category_id 'Deduced_H_bond'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Deduced_H_bond.H_atom_comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Deduced_H_bond.H_atom_comp_ID'
_item.category_id 'Deduced_H_bond'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Deduced_H_bond.H_atom_ID
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Deduced_H_bond.H_atom_ID'
_item.category_id 'Deduced_H_bond'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Deduced_H_bond.H_atom_auth_entity_assembly_ID
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_Deduced_H_bond.H_atom_auth_entity_assembly_ID'
_item.category_id 'Deduced_H_bond'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Deduced_H_bond.H_atom_auth_seq_ID
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Deduced_H_bond.H_atom_auth_seq_ID'
_item.category_id 'Deduced_H_bond'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__Deduced_H_bond.H_atom_auth_comp_ID
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Deduced_H_bond.H_atom_auth_comp_ID'
_item.category_id 'Deduced_H_bond'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__Deduced_H_bond.H_atom_auth_atom_ID
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Deduced_H_bond.H_atom_auth_atom_ID'
_item.category_id 'Deduced_H_bond'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__Deduced_H_bond.Figure_of_merit
_item_description.description
;
A value that indicates the certainty with which this hydrogen bond is believed
to exist.
;
_item.name '_Deduced_H_bond.Figure_of_merit'
_item.category_id 'Deduced_H_bond'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Deduced_H_bond.Sf_ID
_item_description.description
;
Pointer to '_Deduced_H_bond_list.Sf_ID'
;
_item.name '_Deduced_H_bond.Sf_ID'
_item.category_id 'Deduced_H_bond'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Deduced_H_bond.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Deduced_H_bond.Entry_ID'
_item.category_id 'Deduced_H_bond'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Deduced_H_bond.Deduced_hydrogen_bond_list_ID
_item_description.description
;
Pointer to '_Deduced_H_bond_list.ID'
;
_item.name '_Deduced_H_bond.Deduced_hydrogen_bond_list_ID'
_item.category_id 'Deduced_H_bond'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Conformer_stat_list
_category.description
;
Items in the conformer_stat_list category provide information about a list of reported statistics derived from a set of conformers calculated for a molecular assembly.
;
_category.id 'Conformer_stat_list'
loop_
_category_key.name
'_Conformer_stat_list.Entry_ID'
'_Conformer_stat_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'conformer_statistics'
stop_
save_
save__Conformer_stat_list.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_Conformer_stat_list.Sf_category'
_item.category_id 'Conformer_stat_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Conformer_stat_list.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_Conformer_stat_list.Sf_framecode'
_item.category_id 'Conformer_stat_list'
_item.mandatory_code yes
_item_type.code 'framecode'
_item_default.value 'conformer_statistics'
save_
save__Conformer_stat_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Conformer_stat_list.Entry_ID'
_item.category_id 'Conformer_stat_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Conformer_stat_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Conformer_stat_list.Sf_ID' 'Conformer_stat_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Conformer_stat_list.ID
_item_description.description
;
An integer value that uniquely identifies this saveframe of conformer statistics
from other saveframes of this category in an entry.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Conformer_stat_list.ID' 'Conformer_stat_list' yes
'_Conformer_stat_list_ens.Conformer_stat_list_ID' 'Conformer_stat_list_ens' yes
'_Conformer_stat_list_rep.Conformer_stat_list_ID' 'Conformer_stat_list_rep' yes
'_Conf_stats_software.Conformer_stat_list_ID' 'Conf_stats_software' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Conformer_stat_list_ens.Conformer_stat_list_ID' '_Conformer_stat_list.ID'
'_Conformer_stat_list_rep.Conformer_stat_list_ID' '_Conformer_stat_list.ID'
'_Conf_stats_software.Conformer_stat_list_ID' '_Conformer_stat_list.ID'
stop_
_item_type.code 'int'
save_
save__Conformer_stat_list.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Conformer_stat_list.Name'
_item.category_id 'Conformer_stat_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Conformer_stat_list.Conformer_ensemble_only
_item_description.description
;
Check this box if your atomic coordinate file contains data for an ensemble
of structures, where one structure from the ensemble will be designated as
a representative structure. All of the members of the ensemble have been calculated
using the same method.
;
_item.name '_Conformer_stat_list.Conformer_ensemble_only'
_item.category_id 'Conformer_stat_list'
_item.mandatory_code yes
_item_type.code 'yes_no'
_item_default.value 'no'
save_
save__Conformer_stat_list.Both_ensemble_and_rep_conformer
_item_description.description
;
Select this box if your atomic coordinate file contains data for an ensemble
of conformers and a representative conformer derived using a method different
from that used for the other conformers in the file. An example would be a
file that contains an ensemble of conformers calculated from the NMR constraints
and one conformer that was derived as an averaged minimized structure from the
other conformers in the file.
;
_item.name '_Conformer_stat_list.Both_ensemble_and_rep_conformer'
_item.category_id 'Conformer_stat_list'
_item.mandatory_code yes
_item_type.code 'yes_no'
_item_default.value 'no'
save_
save__Conformer_stat_list.Representative_conformer_only
_item_description.description
;
Check this box if your atomic coordinate file contains the data for a single
structure.
;
_item.name '_Conformer_stat_list.Representative_conformer_only'
_item.category_id 'Conformer_stat_list'
_item.mandatory_code yes
_item_type.code 'yes_no'
_item_default.value 'no'
save_
save__Conformer_stat_list.Data_file_name
_item_description.description
;
The name of the file submitted with this depostion that contains the quantitative
data for this saveframe.
;
_item.name '_Conformer_stat_list.Data_file_name'
_item.category_id 'Conformer_stat_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Conformer_stat_list.Text_data_format
_item_description.description
;
The data format used to represent the conformer statistical data as ASCII
text in the text block that is the value to the '_Conformer_stat_list.Text_data' tag.
;
_item.name '_Conformer_stat_list.Text_data_format'
_item.category_id 'Conformer_stat_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Conformer_stat_list.Text_data
_item_description.description
;
A set of conformer statistics data formatted as ASCII text.
;
_item.name '_Conformer_stat_list.Text_data'
_item.category_id 'Conformer_stat_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Conformer_stat_list.Original_conformer_stats_file_ID
_item_description.description
;
Local unique identifier assigned to the conformer statistics file submitted
by a depositor.
;
_item.name '_Conformer_stat_list.Original_conformer_stats_file_ID'
_item.category_id 'Conformer_stat_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Conformer_stat_list.Conf_family_coord_set_ID
_item_description.description
;
Pointer to '_Conformer_family_coord_set.ID'
;
_item.name '_Conformer_stat_list.Conf_family_coord_set_ID'
_item.category_id 'Conformer_stat_list'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Conformer_stat_list.Conf_family_coord_set_label
_item_description.description
;
Pointer to a saveframe of the category conformer_family_coord_set.
;
_item.name '_Conformer_stat_list.Conf_family_coord_set_label'
_item.category_id 'Conformer_stat_list'
_item.mandatory_code yes
_item_type.code 'framecode'
loop_
_item_examples.case
;
Rnase structure ensemble
;
stop_
save_
save__Conformer_stat_list.Representative_conformer_ID
_item_description.description
;
Pointer to '_Representative_conformer.ID'
;
_item.name '_Conformer_stat_list.Representative_conformer_ID'
_item.category_id 'Conformer_stat_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Conformer_stat_list.Representative_conformer_label
_item_description.description
;
Pointer to saveframe of category 'representative_conformer'
;
_item.name '_Conformer_stat_list.Representative_conformer_label'
_item.category_id 'Conformer_stat_list'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Conformer_stat_list.Conformer_calculated_total_num
_item_description.description
;
Enter the total number of conformers that were calculated.
;
_item.name '_Conformer_stat_list.Conformer_calculated_total_num'
_item.category_id 'Conformer_stat_list'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
200
;
stop_
save_
save__Conformer_stat_list.Conformer_submitted_total_num
_item_description.description
;
Provide the number of conformers deposited.
;
_item.name '_Conformer_stat_list.Conformer_submitted_total_num'
_item.category_id 'Conformer_stat_list'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
20
;
stop_
save_
save__Conformer_stat_list.Conformer_selection_criteria
_item_description.description
;
Give the criteria used to select the conformers that have been deposited
from the total number of calculated conformers.
;
_item.name '_Conformer_stat_list.Conformer_selection_criteria'
_item.category_id 'Conformer_stat_list'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
'all calculated structures submitted' ?
'back calculated data agree with experimental NOESY spectrum' ?
'structures with the lowest energy' ?
'structures with the least restraint violations' ?
'structures with acceptable covalent geometry' ?
'structures with favorable non-bond energy' ?
'target function' ?
stop_
loop_
_item_examples.case
;
lowest energy
;
stop_
save_
save__Conformer_stat_list.Representative_conformer
_item_description.description
;
From the deposited family of conformers, enter the number or position of
the conformer in the family that is representative for the family.
;
_item.name '_Conformer_stat_list.Representative_conformer'
_item.category_id 'Conformer_stat_list'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Conformer_stat_list.Rep_conformer_selection_criteria
_item_description.description
;
Enter the criteria used to select the conformer defined as representative
of the conformer family.
;
_item.name '_Conformer_stat_list.Rep_conformer_selection_criteria'
_item.category_id 'Conformer_stat_list'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'text'
loop_
_item_enumeration.value
_item_enumeration.detail
'closest to the average' ?
'lowest energy' ?
'fewest violations' ?
'minimized average structure' ?
stop_
loop_
_item_examples.case
;
lowest energy
;
stop_
save_
save__Conformer_stat_list.Statistical_struct_param_details
_item_description.description
;
Text providing additional information regarding the reported statistical
parameters for the conformer family and representative conformer.
;
_item.name '_Conformer_stat_list.Statistical_struct_param_details'
_item.category_id 'Conformer_stat_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Conformer_stat_list.Details
_item_description.description
;
Text providing additional information regarding the conformer statistics.
;
_item.name '_Conformer_stat_list.Details'
_item.category_id 'Conformer_stat_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save_Conformer_stat_list_ens
_category.description
;
Items in the conformer_stat_list_ens category provide statistical measures describing the characteristics and quality of the ensemble of conformers provided in the entry.
;
_category.id 'Conformer_stat_list_ens'
loop_
_category_key.name
'_Conformer_stat_list_ens.Entry_ID'
'_Conformer_stat_list_ens.Conformer_stat_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'conformer_statistics'
stop_
save_
save__Conformer_stat_list_ens.Stats_not_available
_item_description.description
;
Depositors are strongly encouraged to enter a few statistical parameters
that described the deposited ensemble of conformers. If this information cannot
be entered at the time of deposition, check the box provided. After checking the
box and clicking on the 'save' button, the statistical fields will no longer
be marked mandatory and you will be able to complete and submit your deposition
without providing this information.
;
_item.name '_Conformer_stat_list_ens.Stats_not_available'
_item.category_id 'Conformer_stat_list_ens'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
loop_
_item_examples.case
;
yes/no
;
stop_
save_
save__Conformer_stat_list_ens.Ramachan_most_favored_pct
_item_description.description
;
Percent of residues in the most favored region of the Ramachandran plot
as defined for proteins.
;
_item.name '_Conformer_stat_list_ens.Ramachan_most_favored_pct'
_item.category_id 'Conformer_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
loop_
_item_examples.case
;
71
;
stop_
save_
save__Conformer_stat_list_ens.Ramachan_allowed_pct
_item_description.description
;
Percent of residues in the allowed region of the Ramachandran plot as defined
for proteins.
;
_item.name '_Conformer_stat_list_ens.Ramachan_allowed_pct'
_item.category_id 'Conformer_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
loop_
_item_examples.case
;
24
;
stop_
save_
save__Conformer_stat_list_ens.Ramachan_gen_allowed_pct
_item_description.description
;
Percent of residues in the generously allowed region of the Ramachandran
plot as defined for proteins.
;
_item.name '_Conformer_stat_list_ens.Ramachan_gen_allowed_pct'
_item.category_id 'Conformer_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
loop_
_item_examples.case
;
4
;
stop_
save_
save__Conformer_stat_list_ens.Ramachan_disallowed_pct
_item_description.description
;
Percent of residues in the disallowed region of the Ramachandran plot as
defined for proteins.
;
_item.name '_Conformer_stat_list_ens.Ramachan_disallowed_pct'
_item.category_id 'Conformer_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Conformer_stat_list_ens.Total_E_value_
_item_description.description
;
Total energy value calculated for the ensemble of conformers.
;
_item.name '_Conformer_stat_list_ens.Total_E_value_'
_item.category_id 'Conformer_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Conformer_stat_list_ens.Total_E_value_err
_item_description.description
;
Estimated error in the total energy value calculated for the ensemble of
conformers.
;
_item.name '_Conformer_stat_list_ens.Total_E_value_err'
_item.category_id 'Conformer_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Conformer_stat_list_ens.Bond_E_value
_item_description.description
;
Bond energy value calculated for the ensemble of conformers.
;
_item.name '_Conformer_stat_list_ens.Bond_E_value'
_item.category_id 'Conformer_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
loop_
_item_examples.case
;
6.1
;
stop_
save_
save__Conformer_stat_list_ens.Bond_E_value_err
_item_description.description
;
Estimated error in the bond energy value calculated for the ensemble of
conformers.
;
_item.name '_Conformer_stat_list_ens.Bond_E_value_err'
_item.category_id 'Conformer_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
loop_
_item_examples.case
;
0.2
;
stop_
save_
save__Conformer_stat_list_ens.Angle_E_value
_item_description.description
;
Angle energy value calculated for the ensemble of conformers.
;
_item.name '_Conformer_stat_list_ens.Angle_E_value'
_item.category_id 'Conformer_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
loop_
_item_examples.case
;
62
;
stop_
save_
save__Conformer_stat_list_ens.Angle_E_value_err
_item_description.description
;
Estimated error in the angle energy value calculated for the ensemble of
conformers.
;
_item.name '_Conformer_stat_list_ens.Angle_E_value_err'
_item.category_id 'Conformer_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Conformer_stat_list_ens.Improper_E_value
_item_description.description
;
Impropers energy value calculated for the ensemble of conformers.
;
_item.name '_Conformer_stat_list_ens.Improper_E_value'
_item.category_id 'Conformer_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
loop_
_item_examples.case
;
9.7
;
stop_
save_
save__Conformer_stat_list_ens.Improper_E_value_err
_item_description.description
;
Estimated error in the impropers energy value calculated for the ensemble
of conformers.
;
_item.name '_Conformer_stat_list_ens.Improper_E_value_err'
_item.category_id 'Conformer_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
loop_
_item_examples.case
;
0.4
;
stop_
save_
save__Conformer_stat_list_ens.Van_der_Waals_E_value
_item_description.description
;
Van der Waals energy value calculated for the ensemble of conformers.
;
_item.name '_Conformer_stat_list_ens.Van_der_Waals_E_value'
_item.category_id 'Conformer_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
loop_
_item_examples.case
;
-193
;
stop_
save_
save__Conformer_stat_list_ens.Van_der_Waals_E_value_err
_item_description.description
;
Estimated error in the Van der Waals energy value calculated for the ensemble
of conformers.
;
_item.name '_Conformer_stat_list_ens.Van_der_Waals_E_value_err'
_item.category_id 'Conformer_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
loop_
_item_examples.case
;
8
;
stop_
save_
save__Conformer_stat_list_ens.Torsional_angle_E_value
_item_description.description
;
Torsion angle energy value calculated for the ensemble of conformers.
;
_item.name '_Conformer_stat_list_ens.Torsional_angle_E_value'
_item.category_id 'Conformer_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Conformer_stat_list_ens.Torsional_angle_E_value_err
_item_description.description
;
Estimated error in the torsion angle energy value calculated for the ensemble
of conformers.
;
_item.name '_Conformer_stat_list_ens.Torsional_angle_E_value_err'
_item.category_id 'Conformer_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Conformer_stat_list_ens.NCS_E_value
_item_description.description
;
Non-crystallographic symmetry energy value calculated for the ensemble
of conformers.
;
_item.name '_Conformer_stat_list_ens.NCS_E_value'
_item.category_id 'Conformer_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Conformer_stat_list_ens.NCS_E_value_err
_item_description.description
;
Estimated error in the non-crystallographic symmetry energy value calculated
for the ensemble of conformers.
;
_item.name '_Conformer_stat_list_ens.NCS_E_value_err'
_item.category_id 'Conformer_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Conformer_stat_list_ens.Lennard_Jones_E_value
_item_description.description
;
Leonard-Jones energy value calculated for the ensemble of conformers.
;
_item.name '_Conformer_stat_list_ens.Lennard_Jones_E_value'
_item.category_id 'Conformer_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Conformer_stat_list_ens.Lennard_Jones_E_value_err
_item_description.description
;
Estimated error in the Leonard-Jones energy value calculated for the ensemble
of conformers.
;
_item.name '_Conformer_stat_list_ens.Lennard_Jones_E_value_err'
_item.category_id 'Conformer_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Conformer_stat_list_ens.Covalent_bond_rmsd
_item_description.description
;
Root mean squared deviation of bond lengths from idealized values.
;
_item.name '_Conformer_stat_list_ens.Covalent_bond_rmsd'
_item.category_id 'Conformer_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
loop_
_item_examples.case
;
0.0019
;
stop_
save_
save__Conformer_stat_list_ens.Covalent_bond_rmsd_err
_item_description.description
;
Estimated error in the rmsd value for bond lengths from idealized values.
;
_item.name '_Conformer_stat_list_ens.Covalent_bond_rmsd_err'
_item.category_id 'Conformer_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
loop_
_item_examples.case
;
0.0011
;
stop_
save_
save__Conformer_stat_list_ens.Bond_angle_rmsd
_item_description.description
;
Root mean squared deviation of bond angles from idealized values.
;
_item.name '_Conformer_stat_list_ens.Bond_angle_rmsd'
_item.category_id 'Conformer_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
loop_
_item_examples.case
;
0.3555
;
stop_
save_
save__Conformer_stat_list_ens.Bond_angle_rmsd_err
_item_description.description
;
Estimated error in the rmsd value for bond angles from idealized values.
;
_item.name '_Conformer_stat_list_ens.Bond_angle_rmsd_err'
_item.category_id 'Conformer_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
loop_
_item_examples.case
;
0.0098
;
stop_
save_
save__Conformer_stat_list_ens.Dihedral_angle_rmsd
_item_description.description
;
Root mean squared deviation of bond angles from idealized values.
;
_item.name '_Conformer_stat_list_ens.Dihedral_angle_rmsd'
_item.category_id 'Conformer_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
loop_
_item_examples.case
;
0.3555
;
stop_
save_
save__Conformer_stat_list_ens.Dihedral_angle_rmsd_err
_item_description.description
;
Estimated error in the rmsd value for bond angles from idealized values.
;
_item.name '_Conformer_stat_list_ens.Dihedral_angle_rmsd_err'
_item.category_id 'Conformer_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
loop_
_item_examples.case
;
0.0098
;
stop_
save_
save__Conformer_stat_list_ens.Improper_torsion_angle_rmsd
_item_description.description
;
Root mean squared deviation of improper angles from idealized values.
;
_item.name '_Conformer_stat_list_ens.Improper_torsion_angle_rmsd'
_item.category_id 'Conformer_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
loop_
_item_examples.case
;
0.2563
;
stop_
save_
save__Conformer_stat_list_ens.Improper_torsion_angle_rmsd_err
_item_description.description
;
Estimated error in the rmsd value for improper angles from idealized values.
;
_item.name '_Conformer_stat_list_ens.Improper_torsion_angle_rmsd_err'
_item.category_id 'Conformer_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
loop_
_item_examples.case
;
0.0146
;
stop_
save_
save__Conformer_stat_list_ens.Peptide_planarity_rmsd
_item_description.description
;
Root mean squared deviation of peptide planarity from idealized values.
;
_item.name '_Conformer_stat_list_ens.Peptide_planarity_rmsd'
_item.category_id 'Conformer_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Conformer_stat_list_ens.Peptide_planarity_rmsd_err
_item_description.description
;
Estimated error in the rmsd value for peptide planarity from idealized values.
;
_item.name '_Conformer_stat_list_ens.Peptide_planarity_rmsd_err'
_item.category_id 'Conformer_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Conformer_stat_list_ens.Atm_coord_avg_rmsd_calc_method
_item_description.description
;
Method used to calculate the average root mean squared deviation for the
atomic coordinates for the ensemble of conformers.
;
_item.name '_Conformer_stat_list_ens.Atm_coord_avg_rmsd_calc_method'
_item.category_id 'Conformer_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Conformer_stat_list_ens.BB_hvy_atm_coord_avg_rmsd
_item_description.description
;
Average root mean squared deviation for the backbone heavy atom coordinates
for the ensemble of conformers.
;
_item.name '_Conformer_stat_list_ens.BB_hvy_atm_coord_avg_rmsd'
_item.category_id 'Conformer_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Conformer_stat_list_ens.BB_hvy_atm_coord_avg_rmsd_err
_item_description.description
;
Estimated error in the average rmsd for the backbone heavy atom coordinates
for the ensemble of conformers.
;
_item.name '_Conformer_stat_list_ens.BB_hvy_atm_coord_avg_rmsd_err'
_item.category_id 'Conformer_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Conformer_stat_list_ens.BB_hvy_atm_coord_std_dev
_item_description.description
;
Standard deviation for the backbone heavy atom coordinates for the ensemble
of conformers.
;
_item.name '_Conformer_stat_list_ens.BB_hvy_atm_coord_std_dev'
_item.category_id 'Conformer_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Conformer_stat_list_ens.BB_hvy_atm_coord_std_dev_err
_item_description.description
;
Estimated error in the standard deviation for the backbone heavy atom coordinates
for the ensemble of conformers.
;
_item.name '_Conformer_stat_list_ens.BB_hvy_atm_coord_std_dev_err'
_item.category_id 'Conformer_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Conformer_stat_list_ens.BB_hvy_atm_residues_included
_item_description.description
;
Residues included in the calculation of the backbone heavy atom statistics.
;
_item.name '_Conformer_stat_list_ens.BB_hvy_atm_residues_included'
_item.category_id 'Conformer_stat_list_ens'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
Example 1: 10-146
Example 2: 5-45; 52-137
;
stop_
save_
save__Conformer_stat_list_ens.BB_hvy_atm_exclusions
_item_description.description
;
List the heavy atoms excluded in calculating the backbone heavy atom coordinate
statistics.
;
_item.name '_Conformer_stat_list_ens.BB_hvy_atm_exclusions'
_item.category_id 'Conformer_stat_list_ens'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
carbonyl oxygen
;
stop_
save_
save__Conformer_stat_list_ens.SC_hvy_atm_coord_avg_rmsd
_item_description.description
;
Average root mean squared deviation for the sidechain heavy atom coordinates
for the ensemble of conformers.
;
_item.name '_Conformer_stat_list_ens.SC_hvy_atm_coord_avg_rmsd'
_item.category_id 'Conformer_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Conformer_stat_list_ens.SC_hvy_atm_coord_avg_rmsd_err
_item_description.description
;
Estimated error in the average rmsd for the sidechain heavy atom coordinates
for the ensemble of conformers.
;
_item.name '_Conformer_stat_list_ens.SC_hvy_atm_coord_avg_rmsd_err'
_item.category_id 'Conformer_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Conformer_stat_list_ens.SC_hvy_atm_coord_std_dev
_item_description.description
;
Standard deviation for the sidechain heavy atom coordinates for the ensemble
of conformers.
;
_item.name '_Conformer_stat_list_ens.SC_hvy_atm_coord_std_dev'
_item.category_id 'Conformer_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Conformer_stat_list_ens.SC_hvy_atm_coord_std_dev_err
_item_description.description
;
Estimated error in the standard deviation for the sidechain heavy atom
coordinates for the ensemble of conformers.
;
_item.name '_Conformer_stat_list_ens.SC_hvy_atm_coord_std_dev_err'
_item.category_id 'Conformer_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Conformer_stat_list_ens.SC_hvy_atm_residues_included
_item_description.description
;
Residues included in the calculation of the sidechain heavy atom statistics.
;
_item.name '_Conformer_stat_list_ens.SC_hvy_atm_residues_included'
_item.category_id 'Conformer_stat_list_ens'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Conformer_stat_list_ens.SC_hvy_atm_exclusions
_item_description.description
;
List the heavy atoms excluded in calculating the sidechain heavy atom coordinate
statistics.
;
_item.name '_Conformer_stat_list_ens.SC_hvy_atm_exclusions'
_item.category_id 'Conformer_stat_list_ens'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Conformer_stat_list_ens.All_hvy_atm_coord_avg_rmsd
_item_description.description
;
Average root mean squared deviation for all heavy atom coordinates for
the ensemble of conformers.
;
_item.name '_Conformer_stat_list_ens.All_hvy_atm_coord_avg_rmsd'
_item.category_id 'Conformer_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Conformer_stat_list_ens.All_hvy_atm_coord_avg_rmsd_err
_item_description.description
;
Estimated error in the average rmsd for all heavy atom coordinates for
the ensemble of conformers.
;
_item.name '_Conformer_stat_list_ens.All_hvy_atm_coord_avg_rmsd_err'
_item.category_id 'Conformer_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Conformer_stat_list_ens.All_hvy_atm_coord_std_dev
_item_description.description
;
Standard deviation for all heavy atom coordinates for the ensemble of conformers.
;
_item.name '_Conformer_stat_list_ens.All_hvy_atm_coord_std_dev'
_item.category_id 'Conformer_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Conformer_stat_list_ens.All_hvy_atm_coord_std_dev_err
_item_description.description
;
Estimated error in the standard deviation for all heavy atom coordinates
for the ensemble of conformers.
;
_item.name '_Conformer_stat_list_ens.All_hvy_atm_coord_std_dev_err'
_item.category_id 'Conformer_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Conformer_stat_list_ens.All_hvy_atm_residues_included
_item_description.description
;
Residues included in the calculation of all heavy atom statistics.
;
_item.name '_Conformer_stat_list_ens.All_hvy_atm_residues_included'
_item.category_id 'Conformer_stat_list_ens'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Conformer_stat_list_ens.All_hvy_atm_exclusions
_item_description.description
;
List the heavy atoms excluded in calculating the heavy atom coordinate
statistics over 'all' heavy atoms.
;
_item.name '_Conformer_stat_list_ens.All_hvy_atm_exclusions'
_item.category_id 'Conformer_stat_list_ens'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Conformer_stat_list_ens.Sf_ID
_item_description.description
;
Pointer to '_Conformer_stat_list.Sf_ID'
;
_item.name '_Conformer_stat_list_ens.Sf_ID'
_item.category_id 'Conformer_stat_list_ens'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Conformer_stat_list_ens.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Conformer_stat_list_ens.Entry_ID'
_item.category_id 'Conformer_stat_list_ens'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Conformer_stat_list_ens.Conformer_stat_list_ID
_item_description.description
;
Pointer to '_Conformer_stat_list.ID'
;
_item.name '_Conformer_stat_list_ens.Conformer_stat_list_ID'
_item.category_id 'Conformer_stat_list_ens'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Conformer_stat_list_rep
_category.description
;
Items in the conformer_stat_list_rep category provide statistical measures describing the characteristics and quality of the representative structure provided in the entry.
;
_category.id 'Conformer_stat_list_rep'
loop_
_category_key.name
'_Conformer_stat_list_rep.Entry_ID'
'_Conformer_stat_list_rep.Conformer_stat_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'conformer_statistics'
stop_
save_
save__Conformer_stat_list_rep.Stats_not_available
_item_description.description
;
Depositors are strongly encouraged to enter a few statistical parameters
regarding the deposited representative conformer. If these data are not available,
please check the box provided. After checking the box and clicking on the 'save'
button, the statistical fields will no longer be marked as mandatovy and you
will be able to complete and submit your deposition.
;
_item.name '_Conformer_stat_list_rep.Stats_not_available'
_item.category_id 'Conformer_stat_list_rep'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
loop_
_item_examples.case
;
yes/no
;
stop_
save_
save__Conformer_stat_list_rep.Ramachan_most_favored_pct
_item_description.description
;
Percent of residues in the most favored region of the Ramachandran plot
as defined for proteins.
;
_item.name '_Conformer_stat_list_rep.Ramachan_most_favored_pct'
_item.category_id 'Conformer_stat_list_rep'
_item.mandatory_code no
_item_type.code 'float'
loop_
_item_examples.case
;
71
;
stop_
save_
save__Conformer_stat_list_rep.Ramachan_allowed_pct
_item_description.description
;
Percent of residues in the allowed region of the Ramachandran plot as defined
for proteins.
;
_item.name '_Conformer_stat_list_rep.Ramachan_allowed_pct'
_item.category_id 'Conformer_stat_list_rep'
_item.mandatory_code no
_item_type.code 'float'
loop_
_item_examples.case
;
24
;
stop_
save_
save__Conformer_stat_list_rep.Ramachan_gen_allowed_pct
_item_description.description
;
Percent of residues in the generously allowed region of the Ramachandran
plot as defined for proteins.
;
_item.name '_Conformer_stat_list_rep.Ramachan_gen_allowed_pct'
_item.category_id 'Conformer_stat_list_rep'
_item.mandatory_code no
_item_type.code 'float'
loop_
_item_examples.case
;
6
;
stop_
save_
save__Conformer_stat_list_rep.Ramachan_disallowed_pct
_item_description.description
;
Percent of residues in the disallowed region of the Ramachandran plot as
defined for proteins.
;
_item.name '_Conformer_stat_list_rep.Ramachan_disallowed_pct'
_item.category_id 'Conformer_stat_list_rep'
_item.mandatory_code no
_item_type.code 'float'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Conformer_stat_list_rep.Total_E_value
_item_description.description
;
Total energy value calculated for the representative conformer.
;
_item.name '_Conformer_stat_list_rep.Total_E_value'
_item.category_id 'Conformer_stat_list_rep'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Conformer_stat_list_rep.Total_E_value_err
_item_description.description
;
Estimated error in the total energy value calculated for the representative
conformer.
;
_item.name '_Conformer_stat_list_rep.Total_E_value_err'
_item.category_id 'Conformer_stat_list_rep'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Conformer_stat_list_rep.Bond_E_value
_item_description.description
;
Bond energy value calculated for the representative conformer.
;
_item.name '_Conformer_stat_list_rep.Bond_E_value'
_item.category_id 'Conformer_stat_list_rep'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Conformer_stat_list_rep.Bond_E_value_err
_item_description.description
;
Estimated error in the bond energy value calculated for the representative
conformer.
;
_item.name '_Conformer_stat_list_rep.Bond_E_value_err'
_item.category_id 'Conformer_stat_list_rep'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Conformer_stat_list_rep.Angle_E_value
_item_description.description
;
Angle energy value calculated for the representative conformer.
;
_item.name '_Conformer_stat_list_rep.Angle_E_value'
_item.category_id 'Conformer_stat_list_rep'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Conformer_stat_list_rep.Angle_E_value_err
_item_description.description
;
Estimated error in the angle energy value calculated for the representative
conformer.
;
_item.name '_Conformer_stat_list_rep.Angle_E_value_err'
_item.category_id 'Conformer_stat_list_rep'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Conformer_stat_list_rep.Impropers_E_value
_item_description.description
;
Impropers energy value calculated for the representative conformer.
;
_item.name '_Conformer_stat_list_rep.Impropers_E_value'
_item.category_id 'Conformer_stat_list_rep'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Conformer_stat_list_rep.Impropers_E_value_err
_item_description.description
;
Estimated error in the impropers energy value calculated for the representative
conformer.
;
_item.name '_Conformer_stat_list_rep.Impropers_E_value_err'
_item.category_id 'Conformer_stat_list_rep'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Conformer_stat_list_rep.Van_der_Waals_E_val
_item_description.description
;
Van der Waals energy value calculated for the representative conformer.
;
_item.name '_Conformer_stat_list_rep.Van_der_Waals_E_val'
_item.category_id 'Conformer_stat_list_rep'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Conformer_stat_list_rep.Van_der_Waals_E_val_err
_item_description.description
;
Estimated error in the Van der Waals energy value calculated for the representative
conformer.
;
_item.name '_Conformer_stat_list_rep.Van_der_Waals_E_val_err'
_item.category_id 'Conformer_stat_list_rep'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Conformer_stat_list_rep.NOE_E_value
_item_description.description
;
NOE energy value calculated for the representative conformer.
;
_item.name '_Conformer_stat_list_rep.NOE_E_value'
_item.category_id 'Conformer_stat_list_rep'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Conformer_stat_list_rep.NOE_E_value_err
_item_description.description
;
Estimated error in the NOE energy value calculated for the representative
conformer.
;
_item.name '_Conformer_stat_list_rep.NOE_E_value_err'
_item.category_id 'Conformer_stat_list_rep'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Conformer_stat_list_rep.Torsional_E_value
_item_description.description
;
Torsion angle energy value calculated for the representative conformer.
;
_item.name '_Conformer_stat_list_rep.Torsional_E_value'
_item.category_id 'Conformer_stat_list_rep'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Conformer_stat_list_rep.Torsional_E_value_err
_item_description.description
;
Estimated error in the torsion angle energy value calculated for the representative
conformer.
;
_item.name '_Conformer_stat_list_rep.Torsional_E_value_err'
_item.category_id 'Conformer_stat_list_rep'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Conformer_stat_list_rep.NCS_E_value
_item_description.description
;
Non-crystallographic symmetry energy value calculated for the representative
conformer.
;
_item.name '_Conformer_stat_list_rep.NCS_E_value'
_item.category_id 'Conformer_stat_list_rep'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Conformer_stat_list_rep.NCS_E_value_err
_item_description.description
;
Estimated error in the non-crystallographic symmetry energy value calculated
for the representative conformer.
;
_item.name '_Conformer_stat_list_rep.NCS_E_value_err'
_item.category_id 'Conformer_stat_list_rep'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Conformer_stat_list_rep.Lennard_Jones_E_value
_item_description.description
;
Leonard-Jones energy value calculated for the representative conformer.
;
_item.name '_Conformer_stat_list_rep.Lennard_Jones_E_value'
_item.category_id 'Conformer_stat_list_rep'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Conformer_stat_list_rep.Lennard_Jones_E_value_err
_item_description.description
;
Estimated error in the Leonard-Jones energy value calculated for the representative
conformer.
;
_item.name '_Conformer_stat_list_rep.Lennard_Jones_E_value_err'
_item.category_id 'Conformer_stat_list_rep'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Conformer_stat_list_rep.Bond_rmsd
_item_description.description
;
Root mean squared deviation of bond lengths from idealized values.
;
_item.name '_Conformer_stat_list_rep.Bond_rmsd'
_item.category_id 'Conformer_stat_list_rep'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Conformer_stat_list_rep.Bond_rmsd_err
_item_description.description
;
Estimated error in the rmsd value for bond lengths from idealized values.
;
_item.name '_Conformer_stat_list_rep.Bond_rmsd_err'
_item.category_id 'Conformer_stat_list_rep'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Conformer_stat_list_rep.Angle_rmsd
_item_description.description
;
Root mean squared deviation of bond angles from idealized values.
;
_item.name '_Conformer_stat_list_rep.Angle_rmsd'
_item.category_id 'Conformer_stat_list_rep'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Conformer_stat_list_rep.Angle_rmsd_err
_item_description.description
;
Estimated error in the rmsd value for bond angles from idealized values.
;
_item.name '_Conformer_stat_list_rep.Angle_rmsd_err'
_item.category_id 'Conformer_stat_list_rep'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Conformer_stat_list_rep.Improper_torsion_angle_rmsd
_item_description.description
;
Root mean squared deviation of improper angles from idealized values.
;
_item.name '_Conformer_stat_list_rep.Improper_torsion_angle_rmsd'
_item.category_id 'Conformer_stat_list_rep'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Conformer_stat_list_rep.Improper_torsion_angle_rmsd_err
_item_description.description
;
Estimated error in the rmsd value for improper angles from idealized values.
;
_item.name '_Conformer_stat_list_rep.Improper_torsion_angle_rmsd_err'
_item.category_id 'Conformer_stat_list_rep'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Conformer_stat_list_rep.Peptide_planarity_rmsd
_item_description.description
;
Root mean squared deviation of peptide planarity from idealized values.
;
_item.name '_Conformer_stat_list_rep.Peptide_planarity_rmsd'
_item.category_id 'Conformer_stat_list_rep'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Conformer_stat_list_rep.Peptide_planarity_rmsd_err
_item_description.description
;
Estimated error in the rmsd value for peptide planarity from idealized values.
;
_item.name '_Conformer_stat_list_rep.Peptide_planarity_rmsd_err'
_item.category_id 'Conformer_stat_list_rep'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Conformer_stat_list_rep.Struct_figure_of_merit
_item_description.description
;
A value that provides an estimate of the quality of the reported representative
structure.
;
_item.name '_Conformer_stat_list_rep.Struct_figure_of_merit'
_item.category_id 'Conformer_stat_list_rep'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Conformer_stat_list_rep.Struct_figure_of_merit_func_form
_item_description.description
;
The functional form of the structure figure of merit value.
;
_item.name '_Conformer_stat_list_rep.Struct_figure_of_merit_func_form'
_item.category_id 'Conformer_stat_list_rep'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Conformer_stat_list_rep.Sf_ID
_item_description.description
;
Pointer to '_Conformer_stat_list.Sf_ID'
;
_item.name '_Conformer_stat_list_rep.Sf_ID'
_item.category_id 'Conformer_stat_list_rep'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Conformer_stat_list_rep.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Conformer_stat_list_rep.Entry_ID'
_item.category_id 'Conformer_stat_list_rep'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Conformer_stat_list_rep.Conformer_stat_list_ID
_item_description.description
;
Pointer to '_Conformer_stat_list.ID'
;
_item.name '_Conformer_stat_list_rep.Conformer_stat_list_ID'
_item.category_id 'Conformer_stat_list_rep'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Conf_stats_software
_category.description
;
Items in the conf_stats_software category provide pointers to the software category and methods category where descriptions of software applications and methods can be found.
;
_category.id 'Conf_stats_software'
loop_
_category_key.name
'_Conf_stats_software.Software_ID'
'_Conf_stats_software.Entry_ID'
'_Conf_stats_software.Conformer_stat_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'conformer_statistics'
stop_
save_
save__Conf_stats_software.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_Conf_stats_software.Software_ID'
_item.category_id 'Conf_stats_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Conf_stats_software.Software_label
_item_description.description
;
Pointer to a saveframe of the category 'software'
;
_item.name '_Conf_stats_software.Software_label'
_item.category_id 'Conf_stats_software'
_item.mandatory_code yes
_item_type.code 'framecode'
loop_
_item_examples.case
;
X-PLOR
;
stop_
save_
save__Conf_stats_software.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_Conf_stats_software.Method_ID'
_item.category_id 'Conf_stats_software'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Conf_stats_software.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_Conf_stats_software.Method_label'
_item.category_id 'Conf_stats_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Conf_stats_software.Sf_ID
_item_description.description
;
Pointer to '_Conformer_stat_list.Sf_ID'
;
_item.name '_Conf_stats_software.Sf_ID'
_item.category_id 'Conf_stats_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Conf_stats_software.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Conf_stats_software.Entry_ID'
_item.category_id 'Conf_stats_software'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Conf_stats_software.Conformer_stat_list_ID
_item_description.description
;
Pointer to '_Conformer_stat_list.ID'
;
_item.name '_Conf_stats_software.Conformer_stat_list_ID'
_item.category_id 'Conf_stats_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Conformer_family_coord_set
_category.description
;
Items in the conformer_family_coord_set category provide meta data regarding the atomic coordinates for a family of conformers reported in an entry.
;
_category.id 'Conformer_family_coord_set'
loop_
_category_key.name
'_Conformer_family_coord_set.Entry_ID'
'_Conformer_family_coord_set.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'conformer_family_coord_set'
stop_
save_
save__Conformer_family_coord_set.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_Conformer_family_coord_set.Sf_category'
_item.category_id 'Conformer_family_coord_set'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Conformer_family_coord_set.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_Conformer_family_coord_set.Sf_framecode'
_item.category_id 'Conformer_family_coord_set'
_item.mandatory_code yes
_item_type.code 'framecode'
_item_default.value 'ensemble_coordinates'
save_
save__Conformer_family_coord_set.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Conformer_family_coord_set.Entry_ID'
_item.category_id 'Conformer_family_coord_set'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Conformer_family_coord_set.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Conformer_family_coord_set.Sf_ID' 'Conformer_family_coord_set' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Conformer_family_coord_set.ID
_item_description.description
;
An integer value that uniquely identifies this saveframe of conformer family
atomic coordinate set from other saveframes of this category in an entry.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Conformer_family_coord_set.ID' 'Conformer_family_coord_set' yes
'_Conformer_stat_list.Conf_family_coord_set_ID' 'Conformer_stat_list' yes
'_Conformer_family_refinement.Conformer_family_coord_set_ID' 'Conformer_family_refinement' yes
'_Conformer_family_software.Conformer_family_coord_set_ID' 'Conformer_family_software' yes
'_Energetic_penalty_function.Conformer_family_coord_set_ID' 'Energetic_penalty_function' yes
'_Conformer_family_coord_set_expt.Conformer_family_coord_set_ID' 'Conformer_family_coord_set_expt' yes
'_Conf_family_coord_set_constr_list.Conformer_family_coord_set_ID' 'Conf_family_coord_set_constr_list' yes
'_Struct_image.Conformer_family_coord_set_ID' 'Struct_image' yes
'_Local_structure_quality.Conformer_family_coord_set_ID' 'Local_structure_quality' yes
'_Model_type.Conformer_family_coord_set_ID' 'Model_type' yes
'_Atom_site.Conformer_family_coord_set_ID' 'Atom_site' yes
'_Atom_sites_footnote.Conformer_family_coord_set_ID' 'Atom_sites_footnote' yes
'_Representative_conformer.Conformer_family_coord_set_ID' 'Representative_conformer' yes
'_Rep_conf_software.Representative_conformer_ID' 'Rep_conf_software' yes
'_Secondary_struct.Conf_family_coord_set_ID' 'Secondary_struct' yes
'_Bond_observed_conformer.Conformer_family_coord_set_ID' 'Bond_observed_conformer' yes
'_Observed_conformer.Conformer_family_coord_set_ID' 'Observed_conformer' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Conformer_stat_list.Conf_family_coord_set_ID' '_Conformer_family_coord_set.ID'
'_Conformer_family_refinement.Conformer_family_coord_set_ID' '_Conformer_family_coord_set.ID'
'_Conformer_family_software.Conformer_family_coord_set_ID' '_Conformer_family_coord_set.ID'
'_Energetic_penalty_function.Conformer_family_coord_set_ID' '_Conformer_family_coord_set.ID'
'_Conformer_family_coord_set_expt.Conformer_family_coord_set_ID' '_Conformer_family_coord_set.ID'
'_Conf_family_coord_set_constr_list.Conformer_family_coord_set_ID' '_Conformer_family_coord_set.ID'
'_Struct_image.Conformer_family_coord_set_ID' '_Conformer_family_coord_set.ID'
'_Local_structure_quality.Conformer_family_coord_set_ID' '_Conformer_family_coord_set.ID'
'_Model_type.Conformer_family_coord_set_ID' '_Conformer_family_coord_set.ID'
'_Atom_site.Conformer_family_coord_set_ID' '_Conformer_family_coord_set.ID'
'_Atom_sites_footnote.Conformer_family_coord_set_ID' '_Conformer_family_coord_set.ID'
'_Representative_conformer.Conformer_family_coord_set_ID' '_Conformer_family_coord_set.ID'
'_Rep_conf_software.Representative_conformer_ID' '_Conformer_family_coord_set.ID'
'_Secondary_struct.Conf_family_coord_set_ID' '_Conformer_family_coord_set.ID'
'_Bond_observed_conformer.Conformer_family_coord_set_ID' '_Conformer_family_coord_set.ID'
'_Observed_conformer.Conformer_family_coord_set_ID' '_Conformer_family_coord_set.ID'
stop_
_item_type.code 'int'
save_
save__Conformer_family_coord_set.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Conformer_family_coord_set.Name'
_item.category_id 'Conformer_family_coord_set'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Conformer_family_coord_set.File_name
_item_description.description
;
Name of the file containing the atomic coordinates.
;
_item.name '_Conformer_family_coord_set.File_name'
_item.category_id 'Conformer_family_coord_set'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Conformer_family_coord_set.Constraints_PDB_file_ID
_item_description.description
;
Name of the file containing the constraints used to calculate the conformers.
Obsolete tag.
;
_item.name '_Conformer_family_coord_set.Constraints_PDB_file_ID'
_item.category_id 'Conformer_family_coord_set'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Conformer_family_coord_set.PDB_accession_code
_item_description.description
;
Accession code for the PDB entry from which the conformer family atomic
coordinate set was extracted.
;
_item.name '_Conformer_family_coord_set.PDB_accession_code'
_item.category_id 'Conformer_family_coord_set'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Conformer_family_coord_set.Sample_condition_list_ID
_item_description.description
;
Pointer to '_Sample_condition_list.ID'
;
_item.name '_Conformer_family_coord_set.Sample_condition_list_ID'
_item.category_id 'Conformer_family_coord_set'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Conformer_family_coord_set.Sample_condition_list_label
_item_description.description
;
Enter the label assigned to a set of sample conditions in the section above.
A pull down list of possible sample conditions labels should be available
for selection.
;
_item.name '_Conformer_family_coord_set.Sample_condition_list_label'
_item.category_id 'Conformer_family_coord_set'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Conformer_family_coord_set.Atom_site_uncertainty_desc
_item_description.description
;
A brief description of the method used to derive the reported uncertainties
in the atomic coordinates.
;
_item.name '_Conformer_family_coord_set.Atom_site_uncertainty_desc'
_item.category_id 'Conformer_family_coord_set'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Conformer_family_coord_set.Atom_site_ordered_flag_desc
_item_description.description
;
A brief description of the method used to derive the reported ordered flag
for the atomic coordinates.
;
_item.name '_Conformer_family_coord_set.Atom_site_ordered_flag_desc'
_item.category_id 'Conformer_family_coord_set'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Conformer_family_coord_set.Details
_item_description.description
;
Additional information describing interesting features of the conformer
ensemble and its derivation can be entered in this field.
;
_item.name '_Conformer_family_coord_set.Details'
_item.category_id 'Conformer_family_coord_set'
_item.mandatory_code no
_item_type.code 'text'
save_
save_Conformer_family_refinement
_category.description
;
Items in the conformer_family_refinement category define the refinement methods used in calculating the reported family of conformers.
;
_category.id 'Conformer_family_refinement'
loop_
_category_key.name
'_Conformer_family_refinement.Refine_method'
'_Conformer_family_refinement.Entry_ID'
'_Conformer_family_refinement.Conformer_family_coord_set_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'conformer_family_coord_set'
stop_
save_
save__Conformer_family_refinement.Refine_method
_item_description.description
;
The method used to determine the structure.
;
_item.name '_Conformer_family_refinement.Refine_method'
_item.category_id 'Conformer_family_refinement'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'text'
loop_
_item_enumeration.value
_item_enumeration.detail
'DGSA-distance geometry simulated annealing' ?
'distance geometry' ?
'simulated annealing' ?
'molecular dynamics' ?
'matrix relaxation' ?
'torsion angle dynamics' ?
na ?
stop_
loop_
_item_examples.case
;
simulated annealing
;
stop_
save_
save__Conformer_family_refinement.Refine_details
_item_description.description
;
Additional comments about the NMR refinement methods can be placed here.
;
_item.name '_Conformer_family_refinement.Refine_details'
_item.category_id 'Conformer_family_refinement'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Conformer_family_refinement.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_Conformer_family_refinement.Software_ID'
_item.category_id 'Conformer_family_refinement'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Conformer_family_refinement.Software_label
_item_description.description
;
Pointer to a saveframe of the category 'software'
;
_item.name '_Conformer_family_refinement.Software_label'
_item.category_id 'Conformer_family_refinement'
_item.mandatory_code no
_item_type.code 'framecode'
loop_
_item_examples.case
;
XPLOR-NIH
;
stop_
save_
save__Conformer_family_refinement.Sf_ID
_item_description.description
;
Pointer to '_Conformer_family_coord_set.Sf_ID'
;
_item.name '_Conformer_family_refinement.Sf_ID'
_item.category_id 'Conformer_family_refinement'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Conformer_family_refinement.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Conformer_family_refinement.Entry_ID'
_item.category_id 'Conformer_family_refinement'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Conformer_family_refinement.Conformer_family_coord_set_ID
_item_description.description
;
Pointer to '_Conformer_family_coord_set.ID'
;
_item.name '_Conformer_family_refinement.Conformer_family_coord_set_ID'
_item.category_id 'Conformer_family_refinement'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Conformer_family_software
_category.description
;
Items in the conformer_family_software category provide pointers to the software category and methods category where descriptions of software applications and methods can be found.
;
_category.id 'Conformer_family_software'
loop_
_category_key.name
'_Conformer_family_software.Software_ID'
'_Conformer_family_software.Entry_ID'
'_Conformer_family_software.Conformer_family_coord_set_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'conformer_family_coord_set'
stop_
save_
save__Conformer_family_software.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_Conformer_family_software.Software_ID'
_item.category_id 'Conformer_family_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Conformer_family_software.Software_label
_item_description.description
;
Pointer to a saveframe of the category 'software'
;
_item.name '_Conformer_family_software.Software_label'
_item.category_id 'Conformer_family_software'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Conformer_family_software.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_Conformer_family_software.Method_ID'
_item.category_id 'Conformer_family_software'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Conformer_family_software.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_Conformer_family_software.Method_label'
_item.category_id 'Conformer_family_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Conformer_family_software.Sf_ID
_item_description.description
;
Pointer to '_Conformer_family_coord_set.Sf_ID'
;
_item.name '_Conformer_family_software.Sf_ID'
_item.category_id 'Conformer_family_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Conformer_family_software.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Conformer_family_software.Entry_ID'
_item.category_id 'Conformer_family_software'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Conformer_family_software.Conformer_family_coord_set_ID
_item_description.description
;
Pointer to '_Conformer_family_coord_set.ID'
;
_item.name '_Conformer_family_software.Conformer_family_coord_set_ID'
_item.category_id 'Conformer_family_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Energetic_penalty_function
_category.description
;
Items in the energetic_penalty_function category provide descriptions for the energy penalty functions used in calculating the reported family of conformers.
;
_category.id 'Energetic_penalty_function'
loop_
_category_key.name
'_Energetic_penalty_function.Function'
'_Energetic_penalty_function.Entry_ID'
'_Energetic_penalty_function.Conformer_family_coord_set_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'conformer_family_coord_set'
stop_
save_
save__Energetic_penalty_function.Function
_item_description.description
;
Energy penalty function applied in calculating a family of conformers.
;
_item.name '_Energetic_penalty_function.Function'
_item.category_id 'Energetic_penalty_function'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Energetic_penalty_function.Description
_item_description.description
;
Text providing additional infromation about the energy penalty function.
;
_item.name '_Energetic_penalty_function.Description'
_item.category_id 'Energetic_penalty_function'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Energetic_penalty_function.Sf_ID
_item_description.description
;
Pointer to '_Conformer_family_coord_set.Sf_ID'
;
_item.name '_Energetic_penalty_function.Sf_ID'
_item.category_id 'Energetic_penalty_function'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Energetic_penalty_function.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Energetic_penalty_function.Entry_ID'
_item.category_id 'Energetic_penalty_function'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Energetic_penalty_function.Conformer_family_coord_set_ID
_item_description.description
;
Pointer to '_Conformer_family_coord_set.ID'
;
_item.name '_Energetic_penalty_function.Conformer_family_coord_set_ID'
_item.category_id 'Energetic_penalty_function'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Conformer_family_coord_set_expt
_category.description
;
Items in the conformer_family_coord_set_expt category provide pointers to the NMR experiments and samples used to collect the data for a set of molecular conformers.
;
_category.id 'Conformer_family_coord_set_expt'
loop_
_category_key.name
'_Conformer_family_coord_set_expt.Experiment_ID'
'_Conformer_family_coord_set_expt.Entry_ID'
'_Conformer_family_coord_set_expt.Conformer_family_coord_set_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'conformer_family_coord_set'
stop_
save_
save__Conformer_family_coord_set_expt.Experiment_ID
_item_description.description
;
Pointer to '_Experiment.ID'
;
_item.name '_Conformer_family_coord_set_expt.Experiment_ID'
_item.category_id 'Conformer_family_coord_set_expt'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Conformer_family_coord_set_expt.Experiment_name
_item_description.description
;
Pointer to a saveframe of the category 'NMR_spectrometer_expt'
;
_item.name '_Conformer_family_coord_set_expt.Experiment_name'
_item.category_id 'Conformer_family_coord_set_expt'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
2D 1H-15N HSQC
;
stop_
save_
save__Conformer_family_coord_set_expt.Sample_ID
_item_description.description
;
Pointer to '_Sample.ID'
;
_item.name '_Conformer_family_coord_set_expt.Sample_ID'
_item.category_id 'Conformer_family_coord_set_expt'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Conformer_family_coord_set_expt.Sample_label
_item_description.description
;
Pointer to a saveframe of the category 'sample'
;
_item.name '_Conformer_family_coord_set_expt.Sample_label'
_item.category_id 'Conformer_family_coord_set_expt'
_item.mandatory_code no
_item_type.code 'framecode'
loop_
_item_examples.case
;
sample_1
;
stop_
save_
save__Conformer_family_coord_set_expt.Sample_state
_item_description.description
;
Physical state of the sample either anisotropic or isotropic.
;
_item.name '_Conformer_family_coord_set_expt.Sample_state'
_item.category_id 'Conformer_family_coord_set_expt'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
isotropic ?
anisotropic ?
solid ?
stop_
loop_
_item_examples.case
;
isotropic
;
stop_
save_
save__Conformer_family_coord_set_expt.Sf_ID
_item_description.description
;
Pointer to '_Conformer_family_coord_set.Sf_ID'
;
_item.name '_Conformer_family_coord_set_expt.Sf_ID'
_item.category_id 'Conformer_family_coord_set_expt'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Conformer_family_coord_set_expt.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Conformer_family_coord_set_expt.Entry_ID'
_item.category_id 'Conformer_family_coord_set_expt'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Conformer_family_coord_set_expt.Conformer_family_coord_set_ID
_item_description.description
;
Pointer to '_Conformer_family_coord_set.ID'
;
_item.name '_Conformer_family_coord_set_expt.Conformer_family_coord_set_ID'
_item.category_id 'Conformer_family_coord_set_expt'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Conf_family_coord_set_constr_list
_category.description
;
Items in the conf_family_coord_set_constr_list category provide pointers to the sets of constraints that were used to calculate the reported family of conformers.
;
_category.id 'Conf_family_coord_set_constr_list'
loop_
_category_key.name
'_Conf_family_coord_set_constr_list.Constraint_list_category'
'_Conf_family_coord_set_constr_list.Constraint_list_ID'
'_Conf_family_coord_set_constr_list.Entry_ID'
'_Conf_family_coord_set_constr_list.Conformer_family_coord_set_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'conformer_family_coord_set'
stop_
save_
save__Conf_family_coord_set_constr_list.Constraint_list_category
_item_description.description
;
Saveframe category for the type of constraints used to calculate the structure.
;
_item.name '_Conf_family_coord_set_constr_list.Constraint_list_category'
_item.category_id 'Conf_family_coord_set_constr_list'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Conf_family_coord_set_constr_list.Constraint_list_ID
_item_description.description
;
Pointer to the ID for the saveframe of the category defined by the tag
'_Conf_family_coord_set_constr_list.Constraint_list_category'.
;
_item.name '_Conf_family_coord_set_constr_list.Constraint_list_ID'
_item.category_id 'Conf_family_coord_set_constr_list'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Conf_family_coord_set_constr_list.Constraint_list_label
_item_description.description
;
Pointer to a saveframe that contains structural constraint values.
;
_item.name '_Conf_family_coord_set_constr_list.Constraint_list_label'
_item.category_id 'Conf_family_coord_set_constr_list'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Conf_family_coord_set_constr_list.Sf_ID
_item_description.description
;
Pointer to '_Conformer_family_coord_set.Sf_ID'
;
_item.name '_Conf_family_coord_set_constr_list.Sf_ID'
_item.category_id 'Conf_family_coord_set_constr_list'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Conf_family_coord_set_constr_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Conf_family_coord_set_constr_list.Entry_ID'
_item.category_id 'Conf_family_coord_set_constr_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Conf_family_coord_set_constr_list.Conformer_family_coord_set_ID
_item_description.description
;
Pointer to '_Conformer_family_coord_set.ID'
;
_item.name '_Conf_family_coord_set_constr_list.Conformer_family_coord_set_ID'
_item.category_id 'Conf_family_coord_set_constr_list'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Struct_image
_category.description
;
Items in the struct_image category define the name of an electronic file and its format that contains an image of the structure(s) reported.
;
_category.id 'Struct_image'
loop_
_category_key.name
'_Struct_image.File_name'
'_Struct_image.Entry_ID'
'_Struct_image.Conformer_family_coord_set_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'conformer_family_coord_set'
stop_
save_
save__Struct_image.File_name
_item_description.description
;
Name of the file containing the image of the structure.
;
_item.name '_Struct_image.File_name'
_item.category_id 'Struct_image'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Struct_image.File_format
_item_description.description
;
File format for the file containing the image of the structure.
;
_item.name '_Struct_image.File_format'
_item.category_id 'Struct_image'
_item.mandatory_code yes
_item_type.code 'line'
loop_
_item_examples.case
;
jpg
;
stop_
save_
save__Struct_image.Details
_item_description.description
;
Text providing additional information about the image of the structure.
;
_item.name '_Struct_image.Details'
_item.category_id 'Struct_image'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Struct_image.Sf_ID
_item_description.description
;
Pointer to '_Conformer_family_coord_set.Sf_ID'
;
_item.name '_Struct_image.Sf_ID'
_item.category_id 'Struct_image'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Struct_image.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Struct_image.Entry_ID'
_item.category_id 'Struct_image'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Struct_image.Conformer_family_coord_set_ID
_item_description.description
;
Pointer to '_Conformer_family_coord_set.ID'
;
_item.name '_Struct_image.Conformer_family_coord_set_ID'
_item.category_id 'Struct_image'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Local_structure_quality
_category.description
;
NOT AVAILABLE
;
_category.id 'Local_structure_quality'
loop_
_category_key.name
'_Local_structure_quality.ID'
'_Local_structure_quality.Entry_ID'
'_Local_structure_quality.Conformer_family_coord_set_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'conformer_family_coord_set'
stop_
save_
save__Local_structure_quality.ID
_item_description.description
;
A numeric identifier for the segment of a molecule for which a quality
value is reported.
;
_item.name '_Local_structure_quality.ID'
_item.category_id 'Local_structure_quality'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Local_structure_quality.Type
_item_description.description
;
A descriptive phrase that indicates the quality of the structural conformations
reported for the defined segment of the biopolymer.
;
_item.name '_Local_structure_quality.Type'
_item.category_id 'Local_structure_quality'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
'not observed' ?
'not well defined' ?
'low restraint density' ?
'well defined' ?
'high restraint density' ?
stop_
loop_
_item_examples.case
;
illdefined
;
stop_
save_
save__Local_structure_quality.Entity_assembly_ID
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Local_structure_quality.Entity_assembly_ID'
_item.category_id 'Local_structure_quality'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Local_structure_quality.Asym_ID
_item_description.description
;
Pointer to '_Struct_asym.ID'
;
_item.name '_Local_structure_quality.Asym_ID'
_item.category_id 'Local_structure_quality'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
A
;
stop_
save_
save__Local_structure_quality.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Local_structure_quality.Entity_ID'
_item.category_id 'Local_structure_quality'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Local_structure_quality.Entity_label
_item_description.description
;
The name assigned to the molecular entity where the defined segment is located.
;
_item.name '_Local_structure_quality.Entity_label'
_item.category_id 'Local_structure_quality'
_item.mandatory_code no
_item_type.code 'framecode'
loop_
_item_examples.case
;
ubiquitin
;
stop_
save_
save__Local_structure_quality.Comp_index_ID_begin
_item_description.description
;
Pointer to '_Entity_comp_index.ID' The starting sequence position in the
molecular entity for the segment being described.
;
_item.name '_Local_structure_quality.Comp_index_ID_begin'
_item.category_id 'Local_structure_quality'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
46
;
stop_
save_
save__Local_structure_quality.Comp_index_ID_end
_item_description.description
;
Pointer to '_Entity_comp_index.ID' The ending sequence position in the
molecular entity for the segment being described.
;
_item.name '_Local_structure_quality.Comp_index_ID_end'
_item.category_id 'Local_structure_quality'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
52
;
stop_
save_
save__Local_structure_quality.Sf_ID
_item_description.description
;
Pointer to '_Conformer_family_coord_set.Sf_ID'
;
_item.name '_Local_structure_quality.Sf_ID'
_item.category_id 'Local_structure_quality'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Local_structure_quality.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Local_structure_quality.Entry_ID'
_item.category_id 'Local_structure_quality'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Local_structure_quality.Conformer_family_coord_set_ID
_item_description.description
;
Pointer to '_Conformer_family_coord_set.ID'
;
_item.name '_Local_structure_quality.Conformer_family_coord_set_ID'
_item.category_id 'Local_structure_quality'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Model_type
_category.description
;
NOT AVAILABLE
;
_category.id 'Model_type'
loop_
_category_key.name
'_Model_type.Atom_site_model_ID'
'_Model_type.Type'
stop_
loop_
_category_group.id
'inclusive_group'
'conformer_family_coord_set'
stop_
save_
save__Model_type.Atom_site_model_ID
_item_description.description
;
Pointer to '_Atom_site.Model_ID' The identifier for the model in the set
of reported structural models. This data item is a pointer to the '_Atom.site_Model_ID'
in the Atom_site category.
;
_item.name '_Model_type.Atom_site_model_ID'
_item.category_id 'Model_type'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Model_type.Type
_item_description.description
;
A brief phrase that describes an atomic coordinate model that is a member
of the set of models reported in the Atom_site category.
;
_item.name '_Model_type.Type'
_item.category_id 'Model_type'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
'experimental ensemble member' ?
'representative lowest energy' ?
'representative closest to the mean' ?
'representative average minimized' ?
'representative lowest overall target function' ?
stop_
loop_
_item_examples.case
;
representative lowest energy
;
stop_
save_
save__Model_type.Sf_ID
_item_description.description
;
Pointer to '_Conformer_family_coord_set.Sf_ID'
;
_item.name '_Model_type.Sf_ID'
_item.category_id 'Model_type'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Model_type.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Model_type.Entry_ID'
_item.category_id 'Model_type'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Model_type.Conformer_family_coord_set_ID
_item_description.description
;
Pointer to '_Conformer_family_coord_set.ID'
;
_item.name '_Model_type.Conformer_family_coord_set_ID'
_item.category_id 'Model_type'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Atom_site
_category.description
;
Data items in the atom_site category record details about the atom sites in a macromolecular structure, such as the positional coordinates, atomic displacement parameters, magnetic moments and directions.
;
_category.id 'Atom_site'
loop_
_category_key.name
'_Atom_site.ID'
'_Atom_site.Entry_ID'
'_Atom_site.Conformer_family_coord_set_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'conformer_family_coord_set'
stop_
save_
save__Atom_site.Assembly_ID
_item_description.description
;
?
;
_item.name '_Atom_site.Assembly_ID'
_item.category_id 'Atom_site'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Atom_site.Model_ID
_item_description.description
;
An integer value that uniquely defines the set of coordinates that represent
one model for the molecular assembly.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Atom_site.Model_ID' 'Atom_site' yes
'_Model_type.Atom_site_model_ID' 'Model_type' yes
'_Struct_anno_char.Atom_site_model_ID' 'Struct_anno_char' yes
'_Bond_observed_conformer.Atom_site_model_ID' 'Bond_observed_conformer' yes
'_Observed_conformer.Atom_site_model_ID' 'Observed_conformer' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Model_type.Atom_site_model_ID' '_Atom_site.Model_ID'
'_Struct_anno_char.Atom_site_model_ID' '_Atom_site.Model_ID'
'_Bond_observed_conformer.Atom_site_model_ID' '_Atom_site.Model_ID'
'_Observed_conformer.Atom_site_model_ID' '_Atom_site.Model_ID'
stop_
_item_type.code 'int'
save_
save__Atom_site.Model_site_ID
_item_description.description
;
The Model_site_ID item is an integer value that for each model in the table
has an initial value of 1 and increments in consecutive integer values for
each set of atomic coordinates reported in the model.
;
_item.name '_Atom_site.Model_site_ID'
_item.category_id 'Atom_site'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Atom_site.ID
_item_description.description
;
The value of '_Atom_site.ID' must uniquely identify a record in the atom_site
list.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Atom_site.ID' 'Atom_site' yes
'_Rep_conf.Atom_site_ID' 'Rep_conf' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Rep_conf.Atom_site_ID' '_Atom_site.ID'
stop_
_item_type.code 'int'
save_
save__Atom_site.Assembly_atom_ID
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Atom_site.Assembly_atom_ID'
_item.category_id 'Atom_site'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Atom_site.Label_entity_assembly_ID
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Atom_site.Label_entity_assembly_ID'
_item.category_id 'Atom_site'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Atom_site.Label_entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Atom_site.Label_entity_ID'
_item.category_id 'Atom_site'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Atom_site.Label_comp_index_ID
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Atom_site.Label_comp_index_ID'
_item.category_id 'Atom_site'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Atom_site.Label_comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Atom_site.Label_comp_ID'
_item.category_id 'Atom_site'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Atom_site.Label_atom_ID
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Atom_site.Label_atom_ID'
_item.category_id 'Atom_site'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Atom_site.Type_symbol
_item_description.description
;
The value for this tag is a standard IUPAC abbreviation for an element
(i.e., H, C, P, etc).
;
_item.name '_Atom_site.Type_symbol'
_item.category_id 'Atom_site'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Atom_site.Cartn_x
_item_description.description
;
The x atom-site coordinate in angstroms specified according to a set of
orthogonal Cartesian axes.
;
_item.name '_Atom_site.Cartn_x'
_item.category_id 'Atom_site'
_item.mandatory_code yes
_item_type.code 'float'
save_
save__Atom_site.Cartn_y
_item_description.description
;
The y atom-site coordinate in angstroms specified according to a set of
orthogonal Cartesian axes.
;
_item.name '_Atom_site.Cartn_y'
_item.category_id 'Atom_site'
_item.mandatory_code yes
_item_type.code 'float'
save_
save__Atom_site.Cartn_z
_item_description.description
;
The z atom-site coordinate in angstroms specified according to a set of
orthogonal Cartesian axes.
;
_item.name '_Atom_site.Cartn_z'
_item.category_id 'Atom_site'
_item.mandatory_code yes
_item_type.code 'float'
save_
save__Atom_site.Cartn_x_esd
_item_description.description
;
The standard uncertainty (estimated standard deviation) of '_Atom_site.Cartn_x'.
;
_item.name '_Atom_site.Cartn_x_esd'
_item.category_id 'Atom_site'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Atom_site.Cartn_y_esd
_item_description.description
;
The standard uncertainty (estimated standard deviation) of '_Atom_site.Cartn_y'.
;
_item.name '_Atom_site.Cartn_y_esd'
_item.category_id 'Atom_site'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Atom_site.Cartn_z_esd
_item_description.description
;
The standard uncertainty (estimated standard deviation) of '_Atom_site.Cartn_z'.
;
_item.name '_Atom_site.Cartn_z_esd'
_item.category_id 'Atom_site'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Atom_site.Occupancy
_item_description.description
;
The percent occupancy of the atom at the atom site defined by the listed
coordinates.
;
_item.name '_Atom_site.Occupancy'
_item.category_id 'Atom_site'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Atom_site.Occupancy_esd
_item_description.description
;
The standard uncertainty (estimated standard deviation) of '_Atom_site.Occupancy'.
;
_item.name '_Atom_site.Occupancy_esd'
_item.category_id 'Atom_site'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Atom_site.Uncertainty
_item_description.description
;
A value indicating the confidence in the assigned coordinate values for
this atom.
;
_item.name '_Atom_site.Uncertainty'
_item.category_id 'Atom_site'
_item.mandatory_code no
_item_type.code 'float'
loop_
_item_examples.case
;
0.84
;
stop_
save_
save__Atom_site.Ordered_flag
_item_description.description
;
A value indicating whether the atom at this site is considered in an ordered
conformation (1) or is in a disordered conformation (0) in the structure.
;
_item.name '_Atom_site.Ordered_flag'
_item.category_id 'Atom_site'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'int'
loop_
_item_enumeration.value
_item_enumeration.detail
1 'Flag indicating that the atom is in an ordered region of the structure.'
0 'Flag indicating that the atom is in a poorly ordered region of the structure.'
stop_
loop_
_item_examples.case
;
1;0
;
stop_
save_
save__Atom_site.Footnote_ID
_item_description.description
;
The value of '_Atom_site.Footnote_ID must match an ID specified by '_Atom_sites_footnote.ID'.
;
_item.name '_Atom_site.Footnote_ID'
_item.category_id 'Atom_site'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Atom_site.PDBX_label_asym_ID
_item_description.description
;
Pointer to '_Struct_asym.ID'
;
_item.name '_Atom_site.PDBX_label_asym_ID'
_item.category_id 'Atom_site'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Atom_site.PDBX_label_seq_ID
_item_description.description
;
Residue sequence number assigned by the PDB and extracted from the PDB entry.
;
_item.name '_Atom_site.PDBX_label_seq_ID'
_item.category_id 'Atom_site'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Atom_site.PDBX_label_comp_ID
_item_description.description
;
Chemical component identifier assigned by the PDB and extracted from the
PDB entry.
;
_item.name '_Atom_site.PDBX_label_comp_ID'
_item.category_id 'Atom_site'
_item.mandatory_code yes
_item_type.code 'code'
loop_
_item_examples.case
;
ASN
;
stop_
save_
save__Atom_site.PDBX_label_atom_ID
_item_description.description
;
Atom identifier assigned by the PDB and extracted from the PDB entry.
;
_item.name '_Atom_site.PDBX_label_atom_ID'
_item.category_id 'Atom_site'
_item.mandatory_code no
_item_type.code 'atcode'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__Atom_site.PDBX_formal_charge
_item_description.description
;
The net integer charge assigned to this atom. This is the formal charge
assignment normally found in chemical diagrams.
;
_item.name '_Atom_site.PDBX_formal_charge'
_item.category_id 'Atom_site'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
-1
;
stop_
save_
save__Atom_site.PDBX_label_entity_ID
_item_description.description
;
This data item is provided as a place holder for the label_entity_ID value
extracted from a pdbx file.
;
_item.name '_Atom_site.PDBX_label_entity_ID'
_item.category_id 'Atom_site'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Atom_site.PDB_record_ID
_item_description.description
;
The value is an integer that identifies a record in the atom_site list.
This is a place holder for the atom record number extracted from a PDB formatted file.
;
_item.name '_Atom_site.PDB_record_ID'
_item.category_id 'Atom_site'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
14034
;
stop_
save_
save__Atom_site.PDB_model_num
_item_description.description
;
PDB model number.
;
_item.name '_Atom_site.PDB_model_num'
_item.category_id 'Atom_site'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Atom_site.PDB_strand_ID
_item_description.description
;
PDB strand id.
;
_item.name '_Atom_site.PDB_strand_ID'
_item.category_id 'Atom_site'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
A
;
stop_
save_
save__Atom_site.PDB_ins_code
_item_description.description
;
PDB insertion code.
;
_item.name '_Atom_site.PDB_ins_code'
_item.category_id 'Atom_site'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Atom_site.PDB_residue_no
_item_description.description
;
PDB residue number.
;
_item.name '_Atom_site.PDB_residue_no'
_item.category_id 'Atom_site'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
6
;
stop_
save_
save__Atom_site.PDB_residue_name
_item_description.description
;
PDB residue name.
;
_item.name '_Atom_site.PDB_residue_name'
_item.category_id 'Atom_site'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
TYR
;
stop_
save_
save__Atom_site.PDB_atom_name
_item_description.description
;
PDB atom name.
;
_item.name '_Atom_site.PDB_atom_name'
_item.category_id 'Atom_site'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
CD1
;
stop_
save_
save__Atom_site.Auth_entity_assembly_ID
_item_description.description
;
Author assigned entity assembly ID.
;
_item.name '_Atom_site.Auth_entity_assembly_ID'
_item.category_id 'Atom_site'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
3
;
stop_
save_
save__Atom_site.Auth_asym_ID
_item_description.description
;
Author assigned asymmetric ID.
;
_item.name '_Atom_site.Auth_asym_ID'
_item.category_id 'Atom_site'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
A
;
stop_
save_
save__Atom_site.Auth_chain_ID
_item_description.description
;
Author assigned chain ID
;
_item.name '_Atom_site.Auth_chain_ID'
_item.category_id 'Atom_site'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
A
;
stop_
save_
save__Atom_site.Auth_seq_ID
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Atom_site.Auth_seq_ID' 'Atom_site' no
'_PDBX_poly_seq_scheme.Auth_seq_num' 'PDBX_poly_seq_scheme' no
'_PDBX_nonpoly_scheme.Auth_seq_num' 'PDBX_nonpoly_scheme' no
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_PDBX_poly_seq_scheme.Auth_seq_num' '_Atom_site.Auth_seq_ID'
'_PDBX_nonpoly_scheme.Auth_seq_num' '_Atom_site.Auth_seq_ID'
stop_
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__Atom_site.Auth_comp_ID
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Atom_site.Auth_comp_ID' 'Atom_site' no
'_PDBX_poly_seq_scheme.Auth_mon_ID' 'PDBX_poly_seq_scheme' no
'_PDBX_nonpoly_scheme.Auth_mon_ID' 'PDBX_nonpoly_scheme' no
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_PDBX_poly_seq_scheme.Auth_mon_ID' '_Atom_site.Auth_comp_ID'
'_PDBX_nonpoly_scheme.Auth_mon_ID' '_Atom_site.Auth_comp_ID'
stop_
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__Atom_site.Auth_atom_ID
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Atom_site.Auth_atom_ID'
_item.category_id 'Atom_site'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__Atom_site.Auth_alt_ID
_item_description.description
;
Author's alternate location identifier.
;
_item.name '_Atom_site.Auth_alt_ID'
_item.category_id 'Atom_site'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Atom_site.Auth_atom_name
_item_description.description
;
Author's atom name.
;
_item.name '_Atom_site.Auth_atom_name'
_item.category_id 'Atom_site'
_item.mandatory_code no
_item_type.code 'atcode'
save_
save__Atom_site.Details
_item_description.description
;
Text providing additional information about the atom site.
;
_item.name '_Atom_site.Details'
_item.category_id 'Atom_site'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Atom_site.Sf_ID
_item_description.description
;
Pointer to '_Conformer_family_coord_set.Sf_ID'
;
_item.name '_Atom_site.Sf_ID'
_item.category_id 'Atom_site'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Atom_site.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Atom_site.Entry_ID'
_item.category_id 'Atom_site'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Atom_site.Conformer_family_coord_set_ID
_item_description.description
;
Pointer to '_Conformer_family_coord_set.ID'
;
_item.name '_Atom_site.Conformer_family_coord_set_ID'
_item.category_id 'Atom_site'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Atom_sites_footnote
_category.description
;
Data items in the atom_sites_footnote category record detailed comments about an atom site or a group of atom sites.
;
_category.id 'Atom_sites_footnote'
loop_
_category_key.name
'_Atom_sites_footnote.Footnote_ID'
'_Atom_sites_footnote.Entry_ID'
'_Atom_sites_footnote.Conformer_family_coord_set_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'conformer_family_coord_set'
stop_
save_
save__Atom_sites_footnote.Footnote_ID
_item_description.description
;
Unique identifier for the reported footnote.
;
_item.name '_Atom_sites_footnote.Footnote_ID'
_item.category_id 'Atom_sites_footnote'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Atom_sites_footnote.Text
_item_description.description
;
The text of the footnote. Footnotes are used to describe an atom site or
a group of atom sites in the atom_site list.
;
_item.name '_Atom_sites_footnote.Text'
_item.category_id 'Atom_sites_footnote'
_item.mandatory_code yes
_item_type.code 'text'
save_
save__Atom_sites_footnote.Sf_ID
_item_description.description
;
Pointer to '_Conformer_family_coord_set.Sf_ID'
;
_item.name '_Atom_sites_footnote.Sf_ID'
_item.category_id 'Atom_sites_footnote'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Atom_sites_footnote.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Atom_sites_footnote.Entry_ID'
_item.category_id 'Atom_sites_footnote'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Atom_sites_footnote.Conformer_family_coord_set_ID
_item_description.description
;
Pointer to '_Conformer_family_coord_set.ID'
;
_item.name '_Atom_sites_footnote.Conformer_family_coord_set_ID'
_item.category_id 'Atom_sites_footnote'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Representative_conformer
_category.description
;
Items in the representative_conformer category provide meta data regarding the representative conformer atomic coordinates.
;
_category.id 'Representative_conformer'
loop_
_category_key.name
'_Representative_conformer.Entry_ID'
'_Representative_conformer.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'representative_conformer'
stop_
save_
save__Representative_conformer.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_Representative_conformer.Sf_category'
_item.category_id 'Representative_conformer'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Representative_conformer.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_Representative_conformer.Sf_framecode'
_item.category_id 'Representative_conformer'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Representative_conformer.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Representative_conformer.Entry_ID'
_item.category_id 'Representative_conformer'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Representative_conformer.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Representative_conformer.Sf_ID' 'Representative_conformer' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Representative_conformer.ID
_item_description.description
;
Unique identifier for the reported representative conformer.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Representative_conformer.ID' 'Representative_conformer' yes
'_Theoretical_chem_shift_list.Model_atomic_coordinates_ID' 'Theoretical_chem_shift_list' yes
'_Conformer_stat_list.Representative_conformer_ID' 'Conformer_stat_list' yes
'_Rep_conf_refinement.Representative_conformer_ID' 'Rep_conf_refinement' yes
'_Terminal_residue.Representative_conformer_ID' 'Terminal_residue' yes
'_Rep_conf.Representative_conformer_ID' 'Rep_conf' yes
'_Rep_coordinate_details.Representative_conformer_ID' 'Rep_coordinate_details' yes
'_Secondary_struct_list.Representative_conformer_ID' 'Secondary_struct_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Theoretical_chem_shift_list.Model_atomic_coordinates_ID' '_Representative_conformer.ID'
'_Conformer_stat_list.Representative_conformer_ID' '_Representative_conformer.ID'
'_Rep_conf_refinement.Representative_conformer_ID' '_Representative_conformer.ID'
'_Terminal_residue.Representative_conformer_ID' '_Representative_conformer.ID'
'_Rep_conf.Representative_conformer_ID' '_Representative_conformer.ID'
'_Rep_coordinate_details.Representative_conformer_ID' '_Representative_conformer.ID'
'_Secondary_struct_list.Representative_conformer_ID' '_Representative_conformer.ID'
stop_
_item_type.code 'int'
save_
save__Representative_conformer.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Representative_conformer.Name'
_item.category_id 'Representative_conformer'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Representative_conformer.Details
_item_description.description
;
Text providing additional information regarding the reported representative
conformer.
;
_item.name '_Representative_conformer.Details'
_item.category_id 'Representative_conformer'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Representative_conformer.Type
_item_description.description
;
The type of representative conformer defined by the listed coordinates.
;
_item.name '_Representative_conformer.Type'
_item.category_id 'Representative_conformer'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
experimental ?
'derived experimentally' ?
theoretical ?
stop_
save_
save__Representative_conformer.Rep_conformer_derivation
_item_description.description
;
Method used to derive the representative conformer from a family of conformers.
;
_item.name '_Representative_conformer.Rep_conformer_derivation'
_item.category_id 'Representative_conformer'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Representative_conformer.Atom_pos_uncertainty_derivation
_item_description.description
;
Provide a brief but complete description of the method used to calculate
the reported uncertainty in the individual atom coordinates.
;
_item.name '_Representative_conformer.Atom_pos_uncertainty_derivation'
_item.category_id 'Representative_conformer'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Representative_conformer.Rep_conformer_file_name
_item_description.description
;
Name of the file containing the atomic coordinates for the representative
conformer.
;
_item.name '_Representative_conformer.Rep_conformer_file_name'
_item.category_id 'Representative_conformer'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Representative_conformer.Rep_conformer_original_file
_item_description.description
;
Name of the original file that contained the atomic coordinates for the
representative conformer.
;
_item.name '_Representative_conformer.Rep_conformer_original_file'
_item.category_id 'Representative_conformer'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Representative_conformer.PDB_accession_code
_item_description.description
;
Accession code for the PDB entry from which the representative conformer
coordinates were extracted.
;
_item.name '_Representative_conformer.PDB_accession_code'
_item.category_id 'Representative_conformer'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Representative_conformer.Conformer_family_coord_set_ID
_item_description.description
;
Pointer to '_Conformer_family_coord_set.ID'
;
_item.name '_Representative_conformer.Conformer_family_coord_set_ID'
_item.category_id 'Representative_conformer'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Representative_conformer.Conformer_family_coord_set_label
_item_description.description
;
Pointer to a saveframe of the type conformer_family_coord_set.
;
_item.name '_Representative_conformer.Conformer_family_coord_set_label'
_item.category_id 'Representative_conformer'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save_Rep_conf_refinement
_category.description
;
Items in the rep_conf_refinement category describe the refinement methods used in calculating the atomic coordinates for the reported representative conformer.
;
_category.id 'Rep_conf_refinement'
loop_
_category_key.name
'_Rep_conf_refinement.Refine_method'
'_Rep_conf_refinement.Entry_ID'
'_Rep_conf_refinement.Representative_conformer_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'representative_conformer'
stop_
save_
save__Rep_conf_refinement.Refine_method
_item_description.description
;
The method used to determine the structure.
;
_item.name '_Rep_conf_refinement.Refine_method'
_item.category_id 'Rep_conf_refinement'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'text'
loop_
_item_enumeration.value
_item_enumeration.detail
'distance geometry' ?
'DGSA-distance geometry simulated annealing' ?
'simulated annealing' ?
'molecular dynamics' ?
'matrix relaxation' ?
'torsion angle dynamics' ?
na ?
stop_
loop_
_item_examples.case
;
simulated annealing
;
stop_
save_
save__Rep_conf_refinement.Refine_details
_item_description.description
;
Additional comments about the NMR refinement methods can be placed here.
;
_item.name '_Rep_conf_refinement.Refine_details'
_item.category_id 'Rep_conf_refinement'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Rep_conf_refinement.Sf_ID
_item_description.description
;
Pointer to '_Representative_conformer.Sf_ID'
;
_item.name '_Rep_conf_refinement.Sf_ID'
_item.category_id 'Rep_conf_refinement'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Rep_conf_refinement.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Rep_conf_refinement.Entry_ID'
_item.category_id 'Rep_conf_refinement'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Rep_conf_refinement.Representative_conformer_ID
_item_description.description
;
Pointer to '_Representative_conformer.ID'
;
_item.name '_Rep_conf_refinement.Representative_conformer_ID'
_item.category_id 'Rep_conf_refinement'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Rep_conf_software
_category.description
;
NOT AVAILABLE
;
_category.id 'Rep_conf_software'
loop_
_category_key.name
'_Rep_conf_software.Software_ID'
'_Rep_conf_software.Entry_ID'
'_Rep_conf_software.Representative_conformer_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'representative_conformer'
stop_
save_
save__Rep_conf_software.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_Rep_conf_software.Software_ID'
_item.category_id 'Rep_conf_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Rep_conf_software.Software_label
_item_description.description
;
Pointer to a saveframe of the category 'software'
;
_item.name '_Rep_conf_software.Software_label'
_item.category_id 'Rep_conf_software'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Rep_conf_software.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_Rep_conf_software.Method_ID'
_item.category_id 'Rep_conf_software'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Rep_conf_software.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_Rep_conf_software.Method_label'
_item.category_id 'Rep_conf_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Rep_conf_software.Sf_ID
_item_description.description
;
Pointer to '_Conformer_family_coord_set.Sf_ID'
;
_item.name '_Rep_conf_software.Sf_ID'
_item.category_id 'Rep_conf_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Rep_conf_software.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Rep_conf_software.Entry_ID'
_item.category_id 'Rep_conf_software'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Rep_conf_software.Representative_conformer_ID
_item_description.description
;
Pointer to '_Conformer_family_coord_set.ID'
;
_item.name '_Rep_conf_software.Representative_conformer_ID'
_item.category_id 'Rep_conf_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Terminal_residue
_category.description
;
Items in the terminal_residue category define the terminal residue for each molecular entity in the representative conformer.
;
_category.id 'Terminal_residue'
loop_
_category_key.name
'_Terminal_residue.Entity_ID'
'_Terminal_residue.Comp_index_ID'
'_Terminal_residue.Entry_ID'
'_Terminal_residue.Representative_conformer_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'representative_conformer'
stop_
save_
save__Terminal_residue.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Terminal_residue.Entity_ID'
_item.category_id 'Terminal_residue'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Terminal_residue.Comp_index_ID
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Terminal_residue.Comp_index_ID'
_item.category_id 'Terminal_residue'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Terminal_residue.Seq_ID
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Terminal_residue.Seq_ID'
_item.category_id 'Terminal_residue'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Terminal_residue.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Terminal_residue.Comp_ID'
_item.category_id 'Terminal_residue'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Terminal_residue.Auth_seq_ID
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Terminal_residue.Auth_seq_ID'
_item.category_id 'Terminal_residue'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__Terminal_residue.Auth_comp_ID
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Terminal_residue.Auth_comp_ID'
_item.category_id 'Terminal_residue'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__Terminal_residue.Sf_ID
_item_description.description
;
Pointer to '_Representative_conformer.Sf_ID'
;
_item.name '_Terminal_residue.Sf_ID'
_item.category_id 'Terminal_residue'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Terminal_residue.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Terminal_residue.Entry_ID'
_item.category_id 'Terminal_residue'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Terminal_residue.Representative_conformer_ID
_item_description.description
;
Pointer to '_Representative_conformer.ID'
;
_item.name '_Terminal_residue.Representative_conformer_ID'
_item.category_id 'Terminal_residue'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Rep_conf
_category.description
;
Items in the rep_conf category provide the atomic coordinates for the reported representative conformer.
;
_category.id 'Rep_conf'
loop_
_category_key.name
'_Rep_conf.Atom_coordinate_ID'
'_Rep_conf.Entry_ID'
'_Rep_conf.Representative_conformer_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'representative_conformer'
stop_
save_
save__Rep_conf.Atom_coordinate_ID
_item_description.description
;
An intervalue that uniquely identifies the listed set of x, y, z atomic
coordinates.
;
_item.name '_Rep_conf.Atom_coordinate_ID'
_item.category_id 'Rep_conf'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Rep_conf.Assembly_atom_ID
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Rep_conf.Assembly_atom_ID'
_item.category_id 'Rep_conf'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Rep_conf.Atom_site_ID
_item_description.description
;
Pointer to '_Atom_site.ID'
;
_item.name '_Rep_conf.Atom_site_ID'
_item.category_id 'Rep_conf'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Rep_conf.Entity_assembly_ID
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Rep_conf.Entity_assembly_ID'
_item.category_id 'Rep_conf'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Rep_conf.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Rep_conf.Entity_ID'
_item.category_id 'Rep_conf'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Rep_conf.Comp_index_ID
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Rep_conf.Comp_index_ID'
_item.category_id 'Rep_conf'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Rep_conf.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Rep_conf.Comp_ID'
_item.category_id 'Rep_conf'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Rep_conf.Chem_comp_PDB_ID_code
_item_description.description
;
Code assigned by the PDB to the chemical component.
;
_item.name '_Rep_conf.Chem_comp_PDB_ID_code'
_item.category_id 'Rep_conf'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Rep_conf.Seq_ID
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Rep_conf.Seq_ID'
_item.category_id 'Rep_conf'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Rep_conf.Atom_ID
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Rep_conf.Atom_ID'
_item.category_id 'Rep_conf'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Rep_conf.Atom_type
_item_description.description
;
The value for this tag is a standard IUPAC abbreviation for an element
(i.e., H, C, P, etc).
;
_item.name '_Rep_conf.Atom_type'
_item.category_id 'Rep_conf'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Rep_conf.Atom_cartn_x
_item_description.description
;
The x atom-site coordinate in angstroms specified according to a set of
orthogonal Cartesian axes.
;
_item.name '_Rep_conf.Atom_cartn_x'
_item.category_id 'Rep_conf'
_item.mandatory_code yes
_item_type.code 'float'
save_
save__Rep_conf.Atom_cartn_y
_item_description.description
;
The y atom-site coordinate in angstroms specified according to a set of
orthogonal Cartesian axes.
;
_item.name '_Rep_conf.Atom_cartn_y'
_item.category_id 'Rep_conf'
_item.mandatory_code yes
_item_type.code 'float'
save_
save__Rep_conf.Atom_cartn_z
_item_description.description
;
The z atom-site coordinate in angstroms specified according to a set of
orthogonal Cartesian axes.
;
_item.name '_Rep_conf.Atom_cartn_z'
_item.category_id 'Rep_conf'
_item.mandatory_code yes
_item_type.code 'float'
save_
save__Rep_conf.Atom_cartn_x_esd
_item_description.description
;
The standard uncertainty (estimated standard deviation) of '_Rep_conf.Atom_cartn_x'.
;
_item.name '_Rep_conf.Atom_cartn_x_esd'
_item.category_id 'Rep_conf'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Rep_conf.Atom_cartn_y_esd
_item_description.description
;
The standard uncertainty (estimated standard deviation) of '_Rep_conf.Atom_cartn_y'.
;
_item.name '_Rep_conf.Atom_cartn_y_esd'
_item.category_id 'Rep_conf'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Rep_conf.Atom_cartn_z_esd
_item_description.description
;
The standard uncertainty (estimated standard deviation) of '_Rep_conf.Atom_cartn_z'.
;
_item.name '_Rep_conf.Atom_cartn_z_esd'
_item.category_id 'Rep_conf'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Rep_conf.Atom_position_uncertainty
_item_description.description
;
A value for the overall uncertainty in the reported atom coordinates.
;
_item.name '_Rep_conf.Atom_position_uncertainty'
_item.category_id 'Rep_conf'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Rep_conf.Atom_coord_footnote_ID
_item_description.description
;
Pointer to '_Rep_coordinate_details.Footnote_ID'
;
_item.name '_Rep_conf.Atom_coord_footnote_ID'
_item.category_id 'Rep_conf'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Rep_conf.Auth_entity_assembly_ID
_item_description.description
;
An alternative identifier for entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for entity_assembly_ID.
;
_item.name '_Rep_conf.Auth_entity_assembly_ID'
_item.category_id 'Rep_conf'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
2
;
stop_
save_
save__Rep_conf.Auth_seq_ID
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Rep_conf.Auth_seq_ID'
_item.category_id 'Rep_conf'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__Rep_conf.Auth_comp_ID
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Rep_conf.Auth_comp_ID'
_item.category_id 'Rep_conf'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__Rep_conf.Auth_atom_ID
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Rep_conf.Auth_atom_ID'
_item.category_id 'Rep_conf'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__Rep_conf.Sf_ID
_item_description.description
;
Pointer to '_Representative_conformer.Sf_ID'
;
_item.name '_Rep_conf.Sf_ID'
_item.category_id 'Rep_conf'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Rep_conf.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Rep_conf.Entry_ID'
_item.category_id 'Rep_conf'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Rep_conf.Representative_conformer_ID
_item_description.description
;
Pointer to '_Representative_conformer.ID'
;
_item.name '_Rep_conf.Representative_conformer_ID'
_item.category_id 'Rep_conf'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Rep_coordinate_details
_category.description
;
Items in the rep_coordinate_details provide additional information about individual atomic coordinates in the reported representative conformer.
;
_category.id 'Rep_coordinate_details'
loop_
_category_key.name
'_Rep_coordinate_details.Footnote_ID'
'_Rep_coordinate_details.Entry_ID'
'_Rep_coordinate_details.Representative_conformer_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'representative_conformer'
stop_
save_
save__Rep_coordinate_details.Footnote_ID
_item_description.description
;
An integer value that uniquely identifies the listed footnote.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Rep_coordinate_details.Footnote_ID' 'Rep_coordinate_details' yes
'_Rep_conf.Atom_coord_footnote_ID' 'Rep_conf' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Rep_conf.Atom_coord_footnote_ID' '_Rep_coordinate_details.Footnote_ID'
stop_
_item_type.code 'int'
save_
save__Rep_coordinate_details.Footnote
_item_description.description
;
Text providing additional information regarding the coordinates for an
atom in the representative structure.
;
_item.name '_Rep_coordinate_details.Footnote'
_item.category_id 'Rep_coordinate_details'
_item.mandatory_code yes
_item_type.code 'text'
save_
save__Rep_coordinate_details.Sf_ID
_item_description.description
;
Pointer to '_Representative_conformer.Sf_ID'
;
_item.name '_Rep_coordinate_details.Sf_ID'
_item.category_id 'Rep_coordinate_details'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Rep_coordinate_details.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Rep_coordinate_details.Entry_ID'
_item.category_id 'Rep_coordinate_details'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Rep_coordinate_details.Representative_conformer_ID
_item_description.description
;
Pointer to '_Representative_conformer.ID'
;
_item.name '_Rep_coordinate_details.Representative_conformer_ID'
_item.category_id 'Rep_coordinate_details'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Constraint_stat_list
_category.description
;
Items in the constraint_stat_list category provide information about a list of reported constraint statistics derived from the constraints used to calculate the structure of a molecular assembly.
;
_category.id 'Constraint_stat_list'
loop_
_category_key.name
'_Constraint_stat_list.Entry_ID'
'_Constraint_stat_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'constraint_statistics'
stop_
save_
save__Constraint_stat_list.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_Constraint_stat_list.Sf_category'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Constraint_stat_list.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_Constraint_stat_list.Sf_framecode'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Constraint_stat_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Constraint_stat_list.Entry_ID'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Constraint_stat_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Constraint_stat_list.Sf_ID' 'Constraint_stat_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Constraint_stat_list.ID
_item_description.description
;
Unique identifier for the reported list of contraint statistics.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Constraint_stat_list.ID' 'Constraint_stat_list' yes
'_Constraint_stat_list_ens.Constraint_stat_list_ID' 'Constraint_stat_list_ens' yes
'_Constraint_stat_list_rep.Constraint_stat_list_ID' 'Constraint_stat_list_rep' yes
'_Constraint_stats_constr_list.Constraint_stat_list_ID' 'Constraint_stats_constr_list' yes
'_Constraint_file.Constraint_stat_list_ID' 'Constraint_file' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Constraint_stat_list_ens.Constraint_stat_list_ID' '_Constraint_stat_list.ID'
'_Constraint_stat_list_rep.Constraint_stat_list_ID' '_Constraint_stat_list.ID'
'_Constraint_stats_constr_list.Constraint_stat_list_ID' '_Constraint_stat_list.ID'
'_Constraint_file.Constraint_stat_list_ID' '_Constraint_stat_list.ID'
stop_
_item_type.code 'int'
save_
save__Constraint_stat_list.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Constraint_stat_list.Name'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Constraint_stat_list.Data_file_name
_item_description.description
;
The name of the file submitted with this depostion that contains the quantitative
data for this saveframe.
;
_item.name '_Constraint_stat_list.Data_file_name'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Constraint_stat_list.Details
_item_description.description
;
Text providing additional information regarding the reported constraint
statistics.
;
_item.name '_Constraint_stat_list.Details'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Constraint_stat_list.Text_data_format
_item_description.description
;
The data format used to represent the constraint statistical data as ASCII
text in the text block that is the value to the '_Constraint_stat_list.Text_data'
tag.
;
_item.name '_Constraint_stat_list.Text_data_format'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Constraint_stat_list.Text_data
_item_description.description
;
A set of constraint statistics data formatted as ASCII text.
;
_item.name '_Constraint_stat_list.Text_data'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Constraint_stat_list.Stats_not_available
_item_description.description
;
Depositors are strongly encouraged to enter a few statistical parameters
describing the constraints used to calculate the deposited conformers. If these
data are not available, please check the box provided. After checking the box
and clicking on the 'save' button, the fields for entering constraint statistics
will not be marked as mandatory and you will be able to complete your depositions
without providing this information.
;
_item.name '_Constraint_stat_list.Stats_not_available'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
loop_
_item_examples.case
;
yes/no
;
stop_
save_
save__Constraint_stat_list.NOE_interproton_dist_evaluation
_item_description.description
;
Method used to evaluate interproton distances from NOE data.
;
_item.name '_Constraint_stat_list.NOE_interproton_dist_evaluation'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
'Tryptophan ring proton NOE intensities' ?
'Glycine alpha proton NOE intensities' ?
stop_
save_
save__Constraint_stat_list.NOE_pseudoatom_corrections
_item_description.description
;
A yes/no flag that defines whether pseudoatom corrections have been applied
in calculating the NOE restraint statistics.
;
_item.name '_Constraint_stat_list.NOE_pseudoatom_corrections'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'yes_no'
loop_
_item_examples.case
;
yes/no
;
stop_
save_
save__Constraint_stat_list.NOE_dist_averaging_method
_item_description.description
;
Mothod used to correct for motional averaging in evaluating interproton
distances from NOE data.
;
_item.name '_Constraint_stat_list.NOE_dist_averaging_method'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
r-6 ?
r-3 ?
sum ?
center ?
stop_
loop_
_item_examples.case
;
r-3
;
stop_
save_
save__Constraint_stat_list.ROE_interproton_dist_evaluation
_item_description.description
;
Method used to evaluate interproton distances from ROE data.
;
_item.name '_Constraint_stat_list.ROE_interproton_dist_evaluation'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
'Tryptophan ring proton NOE intensities' ?
'Glycine alpha proton NOE intensities' ?
stop_
save_
save__Constraint_stat_list.ROE_pseudoatom_corrections
_item_description.description
;
A yes/no flag that defines whether pseudoatom corrections have been applied
in calculating the ROE restraint statistics.
;
_item.name '_Constraint_stat_list.ROE_pseudoatom_corrections'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'yes_no'
loop_
_item_examples.case
;
yes/no
;
stop_
save_
save__Constraint_stat_list.ROE_dist_averaging_method
_item_description.description
;
Mothod used to correct for motional averaging in evaluating interproton
distances from ROE data.
;
_item.name '_Constraint_stat_list.ROE_dist_averaging_method'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
r-6 ?
r-3 ?
sum ?
center ?
stop_
loop_
_item_examples.case
;
r-3
;
stop_
save_
save__Constraint_stat_list.NOE_tot_num
_item_description.description
;
Provide the total count of all NOE values used to calculate the conformers.
;
_item.name '_Constraint_stat_list.NOE_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
1423
;
stop_
save_
save__Constraint_stat_list.RDC_tot_num
_item_description.description
;
Total number of all RDC constraints
;
_item.name '_Constraint_stat_list.RDC_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
220
;
stop_
save_
save__Constraint_stat_list.Dihedral_angle_tot_num
_item_description.description
;
Please enter the total number of dihedral and torsion angle constraints
used to calculate the reported conformers. This would include constraints for all
components in the molecular system (proteins, nucleic acids, and ligands).
;
_item.name '_Constraint_stat_list.Dihedral_angle_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
255
;
stop_
save_
save__Constraint_stat_list.Protein_dihedral_angle_tot_num
_item_description.description
;
Enter the total number of dihedral and torsion angle constraints related
to the protein components of the molecular system studied.
;
_item.name '_Constraint_stat_list.Protein_dihedral_angle_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
236
;
stop_
save_
save__Constraint_stat_list.NA_dihedral_angle_tot_num
_item_description.description
;
Enter the total number of dihedral and torsion angle constraints related
to the nucleic acid components of the molecular system studied.
;
_item.name '_Constraint_stat_list.NA_dihedral_angle_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
139
;
stop_
save_
save__Constraint_stat_list.NOE_intraresidue_tot_num
_item_description.description
;
Enter the total count of NOE values that represent interactions between
atoms within a single residue (amino acid, nucleic acid, or other residue).
;
_item.name '_Constraint_stat_list.NOE_intraresidue_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
409
;
stop_
save_
save__Constraint_stat_list.NOE_sequential_tot_num
_item_description.description
;
Enter the total count of NOE values that represent interactions between
sequential residues in the biopolymer chain (|i-j| = 1).
;
_item.name '_Constraint_stat_list.NOE_sequential_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
379
;
stop_
save_
save__Constraint_stat_list.NOE_medium_range_tot_num
_item_description.description
;
Provide the total count of the NOE values that represent interactions between
residues defined as 'medium-range' or relatively close in the sequence of
the biopolymer chain (|i-j| < 5). For proteins, these NOEs are often used to define
secondary structure.
;
_item.name '_Constraint_stat_list.NOE_medium_range_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
217
;
stop_
save_
save__Constraint_stat_list.NOE_long_range_tot_num
_item_description.description
;
Enter the total count of 'long-range' NOE values representing interactions
between residues distance in the biopolymer sequence (|i-j| > 4) and other NOEs
not included in the other counts.
;
_item.name '_Constraint_stat_list.NOE_long_range_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
418
;
stop_
save_
save__Constraint_stat_list.NOE_unique_tot_num
_item_description.description
;
Total number of unique NOE constraints.
;
_item.name '_Constraint_stat_list.NOE_unique_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Constraint_stat_list.NOE_intraresidue_unique_tot_num
_item_description.description
;
Total number of unique intraresidue (i-j=0) NOE constraints.
;
_item.name '_Constraint_stat_list.NOE_intraresidue_unique_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Constraint_stat_list.NOE_sequential_unique_tot_num
_item_description.description
;
Total number of unique sequential (|i-j|=1) NOE constraints.
;
_item.name '_Constraint_stat_list.NOE_sequential_unique_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Constraint_stat_list.NOE_medium_range_unique_tot_num
_item_description.description
;
Total number of unique medium range (2<|i-j|<5) NOE constraints.
;
_item.name '_Constraint_stat_list.NOE_medium_range_unique_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Constraint_stat_list.NOE_long_range_unique_tot_num
_item_description.description
;
Total number of unique long range (|i-j|>4) NOE constraints.
;
_item.name '_Constraint_stat_list.NOE_long_range_unique_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Constraint_stat_list.NOE_unamb_intramol_tot_num
_item_description.description
;
Total number of unambiguous intramolecular NOE constraints.
;
_item.name '_Constraint_stat_list.NOE_unamb_intramol_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Constraint_stat_list.NOE_unamb_intermol_tot_num
_item_description.description
;
Total number of unambiguous intermolecular NOE constraints.
;
_item.name '_Constraint_stat_list.NOE_unamb_intermol_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Constraint_stat_list.NOE_ambig_intramol_tot_num
_item_description.description
;
Total number of ambiguous intramolecular NOE constraints.
;
_item.name '_Constraint_stat_list.NOE_ambig_intramol_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Constraint_stat_list.NOE_ambig_intermol_tot_num
_item_description.description
;
Total number of ambiguous intermolecular NOE constraints.
;
_item.name '_Constraint_stat_list.NOE_ambig_intermol_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Constraint_stat_list.NOE_interentity_tot_num
_item_description.description
;
Enter the total number of NOE constraints that represent interactions between
nuclei on different molecular components in the molecular assembly studied.
;
_item.name '_Constraint_stat_list.NOE_interentity_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
37
;
stop_
save_
save__Constraint_stat_list.NOE_other_tot_num
_item_description.description
;
Provide a total count of NOE values that do not fit in any of the catagories
for specific types of NOE constraints (not the total NOE count) listed above.
These might be NOE values from interactions between nuclei within a ligand.
;
_item.name '_Constraint_stat_list.NOE_other_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
28
;
stop_
save_
save__Constraint_stat_list.ROE_tot_num
_item_description.description
;
Provide the total count of all NOE values used to calculate the conformers.
;
_item.name '_Constraint_stat_list.ROE_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Constraint_stat_list.ROE_intraresidue_tot_num
_item_description.description
;
Enter the total count of NOE values that represent interactions between
atoms within a single residue (amino acid, nucleic acid, or other residue).
;
_item.name '_Constraint_stat_list.ROE_intraresidue_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Constraint_stat_list.ROE_sequential_tot_num
_item_description.description
;
Enter the total count of NOE values that represent interactions between
sequential residues in the biopolymer chain (|i-j| = 1).
;
_item.name '_Constraint_stat_list.ROE_sequential_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Constraint_stat_list.ROE_medium_range_tot_num
_item_description.description
;
Provide the total count of the NOE values that represent interactions between
residues defined as 'medium-range' or relatively close in the sequence of
the biopolymer chain (|i-j| < 5). For proteins, these NOEs are often used to define
secondary structure.
;
_item.name '_Constraint_stat_list.ROE_medium_range_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Constraint_stat_list.ROE_long_range_tot_num
_item_description.description
;
Enter the total count of 'long-range' NOE values representing interactions
between residues distance in the biopolymer sequence (|i-j| > 4) and other NOEs
not included in the other counts.
;
_item.name '_Constraint_stat_list.ROE_long_range_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Constraint_stat_list.ROE_unambig_intramol_tot_num
_item_description.description
;
Total number of unambiguous intramolecular ROE constraints.
;
_item.name '_Constraint_stat_list.ROE_unambig_intramol_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Constraint_stat_list.ROE_unambig_intermol_tot_num
_item_description.description
;
Total number of unambiguous intermolecular ROE constraints.
;
_item.name '_Constraint_stat_list.ROE_unambig_intermol_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Constraint_stat_list.ROE_ambig_intramol_tot_num
_item_description.description
;
Total number of ambiguous intramolecular ROE constraints.
;
_item.name '_Constraint_stat_list.ROE_ambig_intramol_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Constraint_stat_list.ROE_ambig_intermol_tot_num
_item_description.description
;
Total number of ambiguous intermolecular ROE constraints.
;
_item.name '_Constraint_stat_list.ROE_ambig_intermol_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Constraint_stat_list.ROE_other_tot_num
_item_description.description
;
Total number of other kinds of ROE constraints.
;
_item.name '_Constraint_stat_list.ROE_other_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Constraint_stat_list.RDC_HH_tot_num
_item_description.description
;
Total number of H to H RDC constraints
;
_item.name '_Constraint_stat_list.RDC_HH_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Constraint_stat_list.RDC_HNC_tot_num
_item_description.description
;
Two bond interresidue coupling between amide proton and carbonyl carbon
of previous residue
;
_item.name '_Constraint_stat_list.RDC_HNC_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
25
;
stop_
save_
save__Constraint_stat_list.RDC_NH_tot_num
_item_description.description
;
One bond coupling between amide nitrogen and amide proton
;
_item.name '_Constraint_stat_list.RDC_NH_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
30
;
stop_
save_
save__Constraint_stat_list.RDC_CC_tot_num
_item_description.description
;
Total number of C to C RDC constraints
;
_item.name '_Constraint_stat_list.RDC_CC_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Constraint_stat_list.RDC_CN_i_1_tot_num
_item_description.description
;
One bond interesidue coupling between amide nitrogen and carbonyl carbon
of previous residue
;
_item.name '_Constraint_stat_list.RDC_CN_i_1_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
25
;
stop_
save_
save__Constraint_stat_list.RDC_CAHA_tot_num
_item_description.description
;
One bond coupling between alpha carbon and alpha proton
;
_item.name '_Constraint_stat_list.RDC_CAHA_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
30
;
stop_
save_
save__Constraint_stat_list.RDC_HNHA_tot_num
_item_description.description
;
Three bond intraresidue coupling between amide proton and alpha proton
;
_item.name '_Constraint_stat_list.RDC_HNHA_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
27
;
stop_
save_
save__Constraint_stat_list.RDC_HNHA_i_1_tot_num
_item_description.description
;
Four bond interresidue coupling between amide proton and alpha proton of
previous residue
;
_item.name '_Constraint_stat_list.RDC_HNHA_i_1_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
25
;
stop_
save_
save__Constraint_stat_list.RDC_CAC_tot_num
_item_description.description
;
One bond coupling between alpha carbon and carbonyl carbon
;
_item.name '_Constraint_stat_list.RDC_CAC_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
30
;
stop_
save_
save__Constraint_stat_list.RDC_CAN_tot_num
_item_description.description
;
One bond coupling between alpha carbon and amide nitrogen
;
_item.name '_Constraint_stat_list.RDC_CAN_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
28
;
stop_
save_
save__Constraint_stat_list.RDC_intraresidue_tot_num
_item_description.description
;
Total number of intraresidue (i-j=0) residual dipolar coupling constraints.
;
_item.name '_Constraint_stat_list.RDC_intraresidue_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Constraint_stat_list.RDC_sequential_tot_num
_item_description.description
;
Total number of sequential (|i-j|=1) residual dipolar coupling constraints.
;
_item.name '_Constraint_stat_list.RDC_sequential_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Constraint_stat_list.RDC_medium_range_tot_num
_item_description.description
;
Total number of medium range (|i-j|<5) residual dipolar coupling constraints.
;
_item.name '_Constraint_stat_list.RDC_medium_range_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Constraint_stat_list.RDC_long_range_tot_num
_item_description.description
;
Total number of long range (|i-j|>4) and other residual dipolar coupling
constraints.
;
_item.name '_Constraint_stat_list.RDC_long_range_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Constraint_stat_list.RDC_other_tot_num
_item_description.description
;
Total number of other residual dipolar coupling constraints.
;
_item.name '_Constraint_stat_list.RDC_other_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Constraint_stat_list.RDC_unambig_intramol_tot_num
_item_description.description
;
Total number of unambiguous intramolecular residual dipolar coupling constraints.
;
_item.name '_Constraint_stat_list.RDC_unambig_intramol_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Constraint_stat_list.RDC_unambig_intermol_tot_num
_item_description.description
;
Total number of unambiguous intermolecular residual dipolar coupling constraints.
;
_item.name '_Constraint_stat_list.RDC_unambig_intermol_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Constraint_stat_list.RDC_ambig_intramol_tot_num
_item_description.description
;
Total number of ambiguous intramolecular residual dipolar coupling constraints.
;
_item.name '_Constraint_stat_list.RDC_ambig_intramol_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Constraint_stat_list.RDC_ambig_intermol_tot_num
_item_description.description
;
Total number of ambiguous intermolecular residual dipolar coupling constraints.
;
_item.name '_Constraint_stat_list.RDC_ambig_intermol_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Constraint_stat_list.RDC_intermol_tot_num
_item_description.description
;
Total number of intermolecular RDC constraints
;
_item.name '_Constraint_stat_list.RDC_intermol_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
21
;
stop_
save_
save__Constraint_stat_list.Protein_phi_angle_tot_num
_item_description.description
;
Total number of protein phi angle constraints
;
_item.name '_Constraint_stat_list.Protein_phi_angle_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
58
;
stop_
save_
save__Constraint_stat_list.Protein_psi_angle_tot_num
_item_description.description
;
Total number of protein psi angle constraints
;
_item.name '_Constraint_stat_list.Protein_psi_angle_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
58
;
stop_
save_
save__Constraint_stat_list.Protein_chi_one_angle_tot_num
_item_description.description
;
Total number of protein chi1 angle constraints
;
_item.name '_Constraint_stat_list.Protein_chi_one_angle_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
18
;
stop_
save_
save__Constraint_stat_list.Protein_other_angle_tot_num
_item_description.description
;
Total number of protein constraints for other torsion or dihedral angles
;
_item.name '_Constraint_stat_list.Protein_other_angle_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Constraint_stat_list.Protein_ambig_dihedral_tot_num
_item_description.description
;
Total number of ambiguous dihedral angle constraints
;
_item.name '_Constraint_stat_list.Protein_ambig_dihedral_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Constraint_stat_list.Protein_other_tot_num
_item_description.description
;
Total number of other protein constraints
;
_item.name '_Constraint_stat_list.Protein_other_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Constraint_stat_list.NA_alpha_angle_tot_num
_item_description.description
;
Total number of nucleic acid alpha angle contstraints
;
_item.name '_Constraint_stat_list.NA_alpha_angle_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Constraint_stat_list.NA_beta_angle_tot_num
_item_description.description
;
Total number of nucleic acid beta angle constraints
;
_item.name '_Constraint_stat_list.NA_beta_angle_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Constraint_stat_list.NA_gamma_angle_tot_num
_item_description.description
;
Total number of nucleic acid gamma angle constraints
;
_item.name '_Constraint_stat_list.NA_gamma_angle_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Constraint_stat_list.NA_delta_angle_tot_num
_item_description.description
;
Total number of nucleic acid delta angle constraints
;
_item.name '_Constraint_stat_list.NA_delta_angle_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Constraint_stat_list.NA_epsilon_angle_tot_num
_item_description.description
;
Total number of nucleic acid epsilon angle constraints
;
_item.name '_Constraint_stat_list.NA_epsilon_angle_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Constraint_stat_list.NA_chi_angle_tot_num
_item_description.description
;
Total number of nucleic acid chi angle constraints
;
_item.name '_Constraint_stat_list.NA_chi_angle_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Constraint_stat_list.NA_sugar_pucker_tot_num
_item_description.description
;
Total number of nucleic acid sugar pucker constraints
;
_item.name '_Constraint_stat_list.NA_sugar_pucker_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Constraint_stat_list.NA_other_angle_tot_num
_item_description.description
;
Total number of constraints for other nucleic acid angles
;
_item.name '_Constraint_stat_list.NA_other_angle_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Constraint_stat_list.NA_amb_dihedral_angle_tot_num
_item_description.description
;
Total number of ambiguous nucleic acid dihedral angle constraints
;
_item.name '_Constraint_stat_list.NA_amb_dihedral_angle_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Constraint_stat_list.NA_other_tot_num
_item_description.description
;
Total number of other kinds of nucleic acid constraints
;
_item.name '_Constraint_stat_list.NA_other_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Constraint_stat_list.H_bonds_constrained_tot_num
_item_description.description
;
Number of H-bonds constrained by experimental data
;
_item.name '_Constraint_stat_list.H_bonds_constrained_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Constraint_stat_list.Constr_def_H_bonds_tot_num
_item_description.description
;
Total number constraint values defining H-bonds
;
_item.name '_Constraint_stat_list.Constr_def_H_bonds_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Constraint_stat_list.SS_bonds_constrained_tot_num
_item_description.description
;
Number of disulfide bonds constrained by experimental values
;
_item.name '_Constraint_stat_list.SS_bonds_constrained_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Constraint_stat_list.Constr_def_SS_bonds_tot_num
_item_description.description
;
Total number of constraint values defining disulfide bonds
;
_item.name '_Constraint_stat_list.Constr_def_SS_bonds_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Constraint_stat_list.Derived_coupling_const_tot_num
_item_description.description
;
Total number of constraints derived from coupling constant data.
;
_item.name '_Constraint_stat_list.Derived_coupling_const_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Constraint_stat_list.Derived_CACB_chem_shift_tot_num
_item_description.description
;
Total number of constraints derived from CA and CB chemical shift data.
;
_item.name '_Constraint_stat_list.Derived_CACB_chem_shift_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Constraint_stat_list.Derived_1H_chem_shifts_tot_num
_item_description.description
;
Total number of constraints derived from 1H chemical shift data.
;
_item.name '_Constraint_stat_list.Derived_1H_chem_shifts_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Constraint_stat_list.Derived_photo_cidnps_tot_num
_item_description.description
;
Total number of constraints derived from photo cidnp data.
;
_item.name '_Constraint_stat_list.Derived_photo_cidnps_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Constraint_stat_list.Derived_paramag_relax_tot_num
_item_description.description
;
Total number of constraints derived from paramagnetic relaxation data.
;
_item.name '_Constraint_stat_list.Derived_paramag_relax_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
32
;
stop_
save_
save__Constraint_stat_list.Assumed_distances_tot_num
_item_description.description
;
Total number of distance constraints assumed to be present. These may have
been taken from an X-ray structure.
;
_item.name '_Constraint_stat_list.Assumed_distances_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
8
;
stop_
save_
save__Constraint_stat_list.Assumed_angles_tot_num
_item_description.description
;
Total number of angle constraints assumed to be present.
;
_item.name '_Constraint_stat_list.Assumed_angles_tot_num'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
34
;
stop_
save_
save__Constraint_stat_list.Constraints_per_residue_avg
_item_description.description
;
Average number of constraints per residue in the biopolymer.
;
_item.name '_Constraint_stat_list.Constraints_per_residue_avg'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'float'
loop_
_item_examples.case
;
17
;
stop_
save_
save__Constraint_stat_list.Constr_violations_per_residue_avg
_item_description.description
;
Average number of constraint violations per residue in the biopolymer.
;
_item.name '_Constraint_stat_list.Constr_violations_per_residue_avg'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Constraint_stat_list.Dist_constr_violat_stat_calc_method
_item_description.description
;
Method used to calculate the distance constraint violations.
;
_item.name '_Constraint_stat_list.Dist_constr_violat_stat_calc_method'
_item.category_id 'Constraint_stat_list'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
'calculated over all distance constraints' ?
'calculated for distance violations only' ?
stop_
save_
save_Constraint_stat_list_ens
_category.description
;
Items in the constraint_stat_list_ens category record statistical information about the constraints used to calculate the reported ensemble of conformers.
;
_category.id 'Constraint_stat_list_ens'
loop_
_category_key.name
'_Constraint_stat_list_ens.Entry_ID'
'_Constraint_stat_list_ens.Constraint_stat_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'constraint_statistics'
stop_
save_
save__Constraint_stat_list_ens.Constraint_stats_not_available
_item_description.description
;
Depositors are strongly encouraged to provide a few statistics related
to the constraints used to calculate the ensemble of conformers and the conformer
ensemble. If the statistics are not available, the box provided can be checked
and the constraint statistics page saved. This will remove the mandatory requirement
to enter the statistical data.
;
_item.name '_Constraint_stat_list_ens.Constraint_stats_not_available'
_item.category_id 'Constraint_stat_list_ens'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
loop_
_item_examples.case
;
yes/no
;
stop_
save_
save__Constraint_stat_list_ens.Dist_Constraint_violation_max
_item_description.description
;
Value for the maximum distance constraint violation in angstroms.
;
_item.name '_Constraint_stat_list_ens.Dist_Constraint_violation_max'
_item.category_id 'Constraint_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
loop_
_item_examples.case
;
0.7
;
stop_
save_
save__Constraint_stat_list_ens.Upper_dist_constr_violat_max
_item_description.description
;
Value for the maximum upper distance constraint violation in angstroms.
;
_item.name '_Constraint_stat_list_ens.Upper_dist_constr_violat_max'
_item.category_id 'Constraint_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Constraint_stat_list_ens.Lower_dist_constr_violat_max
_item_description.description
;
Value for the maximum lower distance constraint violation in angstroms.
;
_item.name '_Constraint_stat_list_ens.Lower_dist_constr_violat_max'
_item.category_id 'Constraint_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Constraint_stat_list_ens.Dist_Constraint_violation_avg
_item_description.description
;
Value for the average distance constraint violation.
;
_item.name '_Constraint_stat_list_ens.Dist_Constraint_violation_avg'
_item.category_id 'Constraint_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
loop_
_item_examples.case
;
0.02
;
stop_
save_
save__Constraint_stat_list_ens.All_dist_rmsd
_item_description.description
;
Root mean squared deviation calculated over all distance constraint violations.
;
_item.name '_Constraint_stat_list_ens.All_dist_rmsd'
_item.category_id 'Constraint_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Constraint_stat_list_ens.All_dist_rmsd_err
_item_description.description
;
Estimated error in the rmsd calculated over all distance contstraint violations.
;
_item.name '_Constraint_stat_list_ens.All_dist_rmsd_err'
_item.category_id 'Constraint_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Constraint_stat_list_ens.Intraresidue_dist_rmsd
_item_description.description
;
Root mean squared deviation calculated over the intraresidue distance constrant
violations for the ensemble of conformers.
;
_item.name '_Constraint_stat_list_ens.Intraresidue_dist_rmsd'
_item.category_id 'Constraint_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Constraint_stat_list_ens.Intraresidue_dist_rmsd_err
_item_description.description
;
Estimated error in the rmsd calculated over the intraresidue distance constraint
violations for the ensemble of conformers.
;
_item.name '_Constraint_stat_list_ens.Intraresidue_dist_rmsd_err'
_item.category_id 'Constraint_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Constraint_stat_list_ens.Sequential_dist_rmsd
_item_description.description
;
Root mean squared deviation calculated over the 'sequencial distance constraint
violations for the ensemble of conformers.
;
_item.name '_Constraint_stat_list_ens.Sequential_dist_rmsd'
_item.category_id 'Constraint_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Constraint_stat_list_ens.Sequential_dist_rmsd_err
_item_description.description
;
Estimated error in the rmsd calculated over the 'sequencial' distance constraint
violations for the ensemble of conformers.
;
_item.name '_Constraint_stat_list_ens.Sequential_dist_rmsd_err'
_item.category_id 'Constraint_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Constraint_stat_list_ens.Short_range_dist_rmsd
_item_description.description
;
Root mean squared deviation calculated over the 'short range' distance
constraint violations for the ensemble of conformers.
;
_item.name '_Constraint_stat_list_ens.Short_range_dist_rmsd'
_item.category_id 'Constraint_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Constraint_stat_list_ens.Short_range_dist_rmsd_err
_item_description.description
;
Estimated error in the rmsd calculated over the 'short range' distance
constraint violations for the ensemble of conformers.
;
_item.name '_Constraint_stat_list_ens.Short_range_dist_rmsd_err'
_item.category_id 'Constraint_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Constraint_stat_list_ens.Long_range_dist_rmsd
_item_description.description
;
Root mean squared deviation calculated over the 'long range' distance constraint
violations for the ensemble of conformers.
;
_item.name '_Constraint_stat_list_ens.Long_range_dist_rmsd'
_item.category_id 'Constraint_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Constraint_stat_list_ens.Long_range_dist_rmsd_err
_item_description.description
;
Estimated error in the rmsd calculated over the 'long range' distnace constraint
violations for the ensemble of conformers.
;
_item.name '_Constraint_stat_list_ens.Long_range_dist_rmsd_err'
_item.category_id 'Constraint_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Constraint_stat_list_ens.Unamb_intermol_dist_rmsd
_item_description.description
;
Root mean squared deviation calculated over the unambiguous intermolecular
distance constraint violations for the ensemble of conformers.
;
_item.name '_Constraint_stat_list_ens.Unamb_intermol_dist_rmsd'
_item.category_id 'Constraint_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Constraint_stat_list_ens.Unamb_intermol_dist_rmsd_err
_item_description.description
;
Estimated error in the rmsd calculated over the unambiguous intermolecular
distance constraint violations for the ensemble of conformers.
;
_item.name '_Constraint_stat_list_ens.Unamb_intermol_dist_rmsd_err'
_item.category_id 'Constraint_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Constraint_stat_list_ens.Amb_intermol_dist_rmsd
_item_description.description
;
Root mean squared deviation calculated over the ambiguous intermolecular
distance constraint violations for the ensemble of conformers.
;
_item.name '_Constraint_stat_list_ens.Amb_intermol_dist_rmsd'
_item.category_id 'Constraint_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Constraint_stat_list_ens.Amb_intermol_dist_rmsd_err
_item_description.description
;
Estimated error in the rmsd calculated over the ambiguous intermolecular
distance constraint violations for the ensemble of conformers.
;
_item.name '_Constraint_stat_list_ens.Amb_intermol_dist_rmsd_err'
_item.category_id 'Constraint_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Constraint_stat_list_ens.Amb_intramol_dist_rmsd
_item_description.description
;
Root mean squared deviation calculated over the ambiguous intramolecular
distance constraint violations for the ensemble of conformers.
;
_item.name '_Constraint_stat_list_ens.Amb_intramol_dist_rmsd'
_item.category_id 'Constraint_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Constraint_stat_list_ens.Amb_intramol_dist_rmsd_err
_item_description.description
;
Estimated error in the rmsd calculated over the ambiguous intramolecular
distance constraint violations for the ensemble of conformers.
;
_item.name '_Constraint_stat_list_ens.Amb_intramol_dist_rmsd_err'
_item.category_id 'Constraint_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Constraint_stat_list_ens.Hydrogen_bond_rmsd
_item_description.description
;
Root mean squared deviation calculated over the hydrogen bond constraint
violations for the ensemble of conformers.
;
_item.name '_Constraint_stat_list_ens.Hydrogen_bond_rmsd'
_item.category_id 'Constraint_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Constraint_stat_list_ens.Hydrogen_bond_rmsd_err
_item_description.description
;
Estimated error in the rmsd calculated over the hydrogen bond constraint
violations for the ensemble of conformers.
;
_item.name '_Constraint_stat_list_ens.Hydrogen_bond_rmsd_err'
_item.category_id 'Constraint_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Constraint_stat_list_ens.Dihedral_const_stat_calc_meth
_item_description.description
;
Method used to calculate the dihedral angle constraint violation statistics.
;
_item.name '_Constraint_stat_list_ens.Dihedral_const_stat_calc_meth'
_item.category_id 'Constraint_stat_list_ens'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
'calculated over all dihedral constraints' ?
'calculated for dihedral violations only' ?
stop_
save_
save__Constraint_stat_list_ens.Dihedral_const_violat_max
_item_description.description
;
Value for the maximum dihedral angle constratint violation for the ensemble
of conformers.
;
_item.name '_Constraint_stat_list_ens.Dihedral_const_violat_max'
_item.category_id 'Constraint_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
loop_
_item_examples.case
;
10
;
stop_
save_
save__Constraint_stat_list_ens.Dihedral_const_violat_avg
_item_description.description
;
Average dihedral angle constraint violation calculated over the ensemble
of conformers.
;
_item.name '_Constraint_stat_list_ens.Dihedral_const_violat_avg'
_item.category_id 'Constraint_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Constraint_stat_list_ens.Dihedral_angle_rmsd
_item_description.description
;
Root mean squared deviation value for the dihedral angle constraint violations
calculated over the ensemble of conformers.
;
_item.name '_Constraint_stat_list_ens.Dihedral_angle_rmsd'
_item.category_id 'Constraint_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Constraint_stat_list_ens.Dihedral_angle_rmsd_err
_item_description.description
;
Estimated error in the dihedral angle constraint violations calculated
over the ensemble of conformers.
;
_item.name '_Constraint_stat_list_ens.Dihedral_angle_rmsd_err'
_item.category_id 'Constraint_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Constraint_stat_list_ens.Dipolar_1H_1H_rmsd
_item_description.description
;
Root mean square deviation for the 1H-1H residual dipolar coupling restraints.
;
_item.name '_Constraint_stat_list_ens.Dipolar_1H_1H_rmsd'
_item.category_id 'Constraint_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Constraint_stat_list_ens.Dipolar_1H_1H_rmsd_err
_item_description.description
;
Root mean square deviation error for the 1H-1H residual dipolar coupling
restraints.
;
_item.name '_Constraint_stat_list_ens.Dipolar_1H_1H_rmsd_err'
_item.category_id 'Constraint_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Constraint_stat_list_ens.Dipolar_1H_15N_rmsd
_item_description.description
;
Root mean square deviation for the 1H-15N residual dipolar coupling restraints.
;
_item.name '_Constraint_stat_list_ens.Dipolar_1H_15N_rmsd'
_item.category_id 'Constraint_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Constraint_stat_list_ens.Dipolar_1H_15N_rmsd_err
_item_description.description
;
Root mean square deviation error for the 1H-15N residual dipolar coupling
restraints.
;
_item.name '_Constraint_stat_list_ens.Dipolar_1H_15N_rmsd_err'
_item.category_id 'Constraint_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Constraint_stat_list_ens.Dipolar_1H_13C_rmsd
_item_description.description
;
Root mean square deviation for the 1H-13C residual dipolar coupling restraints.
;
_item.name '_Constraint_stat_list_ens.Dipolar_1H_13C_rmsd'
_item.category_id 'Constraint_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Constraint_stat_list_ens.Dipolar_1H_13C_rmsd_err
_item_description.description
;
Root mean square deviation error for the 1H-13C residual dipolar coupling
restraints.
;
_item.name '_Constraint_stat_list_ens.Dipolar_1H_13C_rmsd_err'
_item.category_id 'Constraint_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Constraint_stat_list_ens.Dipolar_13C_13C_rmsd
_item_description.description
;
Root mean square deviation for the 13C-13C residual dipolar coupling restraints.
;
_item.name '_Constraint_stat_list_ens.Dipolar_13C_13C_rmsd'
_item.category_id 'Constraint_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Constraint_stat_list_ens.Dipolar_13C_13C_rmsd_err
_item_description.description
;
Root mean square deviation error for the 13C-13C residual dipolar coupling
restraints.
;
_item.name '_Constraint_stat_list_ens.Dipolar_13C_13C_rmsd_err'
_item.category_id 'Constraint_stat_list_ens'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Constraint_stat_list_ens.Sf_ID
_item_description.description
;
Pointer to '_Constraint_stat_list.Sf_ID'
;
_item.name '_Constraint_stat_list_ens.Sf_ID'
_item.category_id 'Constraint_stat_list_ens'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Constraint_stat_list_ens.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Constraint_stat_list_ens.Entry_ID'
_item.category_id 'Constraint_stat_list_ens'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Constraint_stat_list_ens.Constraint_stat_list_ID
_item_description.description
;
Pointer to '_Constraint_stat_list.ID'
;
_item.name '_Constraint_stat_list_ens.Constraint_stat_list_ID'
_item.category_id 'Constraint_stat_list_ens'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Constraint_stat_list_rep
_category.description
;
Items in the constraint_stat_list_rep category record statistical information about the constraints in relation to the reported representative conformer.
;
_category.id 'Constraint_stat_list_rep'
loop_
_category_key.name
'_Constraint_stat_list_rep.Entry_ID'
'_Constraint_stat_list_rep.Constraint_stat_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'constraint_statistics'
stop_
save_
save__Constraint_stat_list_rep.Constraint_stats_not_available
_item_description.description
;
Depositors are strongly encouraged to enter statistics regarding the submitted
constraints and the coordinates for the deposited representative conformer.
;
_item.name '_Constraint_stat_list_rep.Constraint_stats_not_available'
_item.category_id 'Constraint_stat_list_rep'
_item.mandatory_code no
_item_type.code 'yes_no'
_item_default.value 'no'
save_
save__Constraint_stat_list_rep.Dist_constraint_viol_max
_item_description.description
;
Value for the maximum distance constraint violation in angstroms.
;
_item.name '_Constraint_stat_list_rep.Dist_constraint_viol_max'
_item.category_id 'Constraint_stat_list_rep'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Constraint_stat_list_rep.Upper_dist_constr_violat_max
_item_description.description
;
Value for the maximum upper distance constraint violation in angstroms.
;
_item.name '_Constraint_stat_list_rep.Upper_dist_constr_violat_max'
_item.category_id 'Constraint_stat_list_rep'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Constraint_stat_list_rep.Lower_dist_constr_violat_max
_item_description.description
;
Value for the maximum lower distance constraint violation in angstroms.
;
_item.name '_Constraint_stat_list_rep.Lower_dist_constr_violat_max'
_item.category_id 'Constraint_stat_list_rep'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Constraint_stat_list_rep.Dist_Constraint_violation_avg
_item_description.description
;
Value for the average distance constraint violation.
;
_item.name '_Constraint_stat_list_rep.Dist_Constraint_violation_avg'
_item.category_id 'Constraint_stat_list_rep'
_item.mandatory_code no
_item_type.code 'float'
loop_
_item_examples.case
;
0.02
;
stop_
save_
save__Constraint_stat_list_rep.Intraresidue_dist_rmsd
_item_description.description
;
Root mean squared deviation calculated over the intraresidue distance constrant
violations for the representative conformer.
;
_item.name '_Constraint_stat_list_rep.Intraresidue_dist_rmsd'
_item.category_id 'Constraint_stat_list_rep'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Constraint_stat_list_rep.Intraresidue_dist_rmsd_err
_item_description.description
;
Estimated error in the rmsd calculated over the intraresidue distance constraint
violations for the representative conformer.
;
_item.name '_Constraint_stat_list_rep.Intraresidue_dist_rmsd_err'
_item.category_id 'Constraint_stat_list_rep'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Constraint_stat_list_rep.Sequential_dist_rmsd
_item_description.description
;
Root mean squared deviation calculated over the 'sequencial distance constraint
violations for the representative conformer.
;
_item.name '_Constraint_stat_list_rep.Sequential_dist_rmsd'
_item.category_id 'Constraint_stat_list_rep'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Constraint_stat_list_rep.Sequential_dist_rmsd_err
_item_description.description
;
Estimated error in the rmsd calculated over the 'sequencial' distance constraint
violations for the representative conformer.
;
_item.name '_Constraint_stat_list_rep.Sequential_dist_rmsd_err'
_item.category_id 'Constraint_stat_list_rep'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Constraint_stat_list_rep.Short_range_dist_rmsd
_item_description.description
;
Root mean squared deviation calculated over the 'short range' distance
constraint violations for the representative conformer.
;
_item.name '_Constraint_stat_list_rep.Short_range_dist_rmsd'
_item.category_id 'Constraint_stat_list_rep'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Constraint_stat_list_rep.Short_range_dist_rmsd_err
_item_description.description
;
Estimated error in the rmsd calculated over the 'short range' distance
constraint violations for the representative conformer.
;
_item.name '_Constraint_stat_list_rep.Short_range_dist_rmsd_err'
_item.category_id 'Constraint_stat_list_rep'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Constraint_stat_list_rep.Long_range_dist_rmsd
_item_description.description
;
Root mean squared deviation calculated over the 'long range' distance constraint
violations for the representative conformer.
;
_item.name '_Constraint_stat_list_rep.Long_range_dist_rmsd'
_item.category_id 'Constraint_stat_list_rep'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Constraint_stat_list_rep.Long_range_dist_rmsd_err
_item_description.description
;
Estimated error in the rmsd calculated over the 'long range' distnace constraint
violations for the representative conformer.
;
_item.name '_Constraint_stat_list_rep.Long_range_dist_rmsd_err'
_item.category_id 'Constraint_stat_list_rep'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Constraint_stat_list_rep.Unamb_intermol_dist_rmsd
_item_description.description
;
Root mean squared deviation calculated over the unambiguous intermolecular
distance constraint violations for the representative conformer.
;
_item.name '_Constraint_stat_list_rep.Unamb_intermol_dist_rmsd'
_item.category_id 'Constraint_stat_list_rep'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Constraint_stat_list_rep.Unamb_intermol_dist_rmsd_err
_item_description.description
;
Estimated error in the rmsd calculated over the unambiguous intermolecular
distance constraint violations for the representative conformer.
;
_item.name '_Constraint_stat_list_rep.Unamb_intermol_dist_rmsd_err'
_item.category_id 'Constraint_stat_list_rep'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Constraint_stat_list_rep.Amb_intermol_dist_rmsd
_item_description.description
;
Root mean squared deviation calculated over the ambiguous intermolecular
distance constraint violations for the representative conformer.
;
_item.name '_Constraint_stat_list_rep.Amb_intermol_dist_rmsd'
_item.category_id 'Constraint_stat_list_rep'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Constraint_stat_list_rep.Amb_intermol_dist_rmsd_err
_item_description.description
;
Estimated error in the rmsd calculated over the ambiguous intermolecular
distance constraint violations for the representative conformer.
;
_item.name '_Constraint_stat_list_rep.Amb_intermol_dist_rmsd_err'
_item.category_id 'Constraint_stat_list_rep'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Constraint_stat_list_rep.Amb_intramol_dist_rmsd
_item_description.description
;
Root mean squared deviation calculated over the ambiguous intramolecular
distance constraint violations for the representative conformer.
;
_item.name '_Constraint_stat_list_rep.Amb_intramol_dist_rmsd'
_item.category_id 'Constraint_stat_list_rep'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Constraint_stat_list_rep.Amb_intramol_dist_rmsd_err
_item_description.description
;
Estimated error in the rmsd calculated over the ambiguous intramolecular
distance constraint violations for the representative conformer.
;
_item.name '_Constraint_stat_list_rep.Amb_intramol_dist_rmsd_err'
_item.category_id 'Constraint_stat_list_rep'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Constraint_stat_list_rep.Hydrogen_bond_rmsd
_item_description.description
;
Root mean squared deviation calculated over the hydrogen bond constraint
violations for the representative conformer.
;
_item.name '_Constraint_stat_list_rep.Hydrogen_bond_rmsd'
_item.category_id 'Constraint_stat_list_rep'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Constraint_stat_list_rep.Hydrogen_bond_rmsd_err
_item_description.description
;
Estimated error in the rmsd calculated over the hydrogen bond constraint
violations for the representative conformer.
;
_item.name '_Constraint_stat_list_rep.Hydrogen_bond_rmsd_err'
_item.category_id 'Constraint_stat_list_rep'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Constraint_stat_list_rep.Dihedral_angle_rmsd
_item_description.description
;
Root mean squared deviation value for the dihedral angle constraint violations
calculated over the representative conformer.
;
_item.name '_Constraint_stat_list_rep.Dihedral_angle_rmsd'
_item.category_id 'Constraint_stat_list_rep'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Constraint_stat_list_rep.Dihedral_angle_rmsd_err
_item_description.description
;
Estimated error in the dihedral angle constraint violations calculated
over the representative conformer.
;
_item.name '_Constraint_stat_list_rep.Dihedral_angle_rmsd_err'
_item.category_id 'Constraint_stat_list_rep'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Constraint_stat_list_rep.Dipolar_1H_1H_rmsd
_item_description.description
;
Root mean square deviation for the 1H-1H residual dipolar coupling restraints.
;
_item.name '_Constraint_stat_list_rep.Dipolar_1H_1H_rmsd'
_item.category_id 'Constraint_stat_list_rep'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Constraint_stat_list_rep.Dipolar_1H_1H_rmsd_err
_item_description.description
;
Root mean square deviation error for the 1H-1H residual dipolar coupling
restraints.
;
_item.name '_Constraint_stat_list_rep.Dipolar_1H_1H_rmsd_err'
_item.category_id 'Constraint_stat_list_rep'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Constraint_stat_list_rep.Dipolar_1H_13C_rmsd
_item_description.description
;
Root mean square deviation for the 1H-15N residual dipolar coupling restraints.
;
_item.name '_Constraint_stat_list_rep.Dipolar_1H_13C_rmsd'
_item.category_id 'Constraint_stat_list_rep'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Constraint_stat_list_rep.Dipolar_1H_13C_rmsd_err
_item_description.description
;
Root mean square deviation error for the 1H-15N residual dipolar coupling
restraints.
;
_item.name '_Constraint_stat_list_rep.Dipolar_1H_13C_rmsd_err'
_item.category_id 'Constraint_stat_list_rep'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Constraint_stat_list_rep.Dipolar_1H_15N_rmsd
_item_description.description
;
Root mean square deviation for the 1H-13C residual dipolar coupling restraints.
;
_item.name '_Constraint_stat_list_rep.Dipolar_1H_15N_rmsd'
_item.category_id 'Constraint_stat_list_rep'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Constraint_stat_list_rep.Dipolar_1H_15N_rmsd_err
_item_description.description
;
Root mean square deviation error for the 1H-13C residual dipolar coupling
restraints.
;
_item.name '_Constraint_stat_list_rep.Dipolar_1H_15N_rmsd_err'
_item.category_id 'Constraint_stat_list_rep'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Constraint_stat_list_rep.Dipolar_13C_13C_rmsd
_item_description.description
;
Root mean square deviation for the 13C-13C residual dipolar coupling restraints.
;
_item.name '_Constraint_stat_list_rep.Dipolar_13C_13C_rmsd'
_item.category_id 'Constraint_stat_list_rep'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Constraint_stat_list_rep.Dipolar_13C_13C_rmsd_err
_item_description.description
;
Root mean square deviation error for the 13C-13C residual dipolar coupling
restraints.
;
_item.name '_Constraint_stat_list_rep.Dipolar_13C_13C_rmsd_err'
_item.category_id 'Constraint_stat_list_rep'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Constraint_stat_list_rep.Sf_ID
_item_description.description
;
Pointer to '_Constraint_stat_list.Sf_ID'
;
_item.name '_Constraint_stat_list_rep.Sf_ID'
_item.category_id 'Constraint_stat_list_rep'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Constraint_stat_list_rep.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Constraint_stat_list_rep.Entry_ID'
_item.category_id 'Constraint_stat_list_rep'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Constraint_stat_list_rep.Constraint_stat_list_ID
_item_description.description
;
Pointer to '_Constraint_stat_list.ID'
;
_item.name '_Constraint_stat_list_rep.Constraint_stat_list_ID'
_item.category_id 'Constraint_stat_list_rep'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Constraint_stats_constr_list
_category.description
;
Items in the constraint_stats_constr_list category define the sets of constraints used to calculate the statistical values reported.
;
_category.id 'Constraint_stats_constr_list'
loop_
_category_key.name
'_Constraint_stats_constr_list.Constraint_list_category'
'_Constraint_stats_constr_list.Constraint_list_ID'
'_Constraint_stats_constr_list.Entry_ID'
'_Constraint_stats_constr_list.Constraint_stat_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'constraint_statistics'
stop_
save_
save__Constraint_stats_constr_list.Constraint_list_category
_item_description.description
;
Saveframe category for the type of constraints used to calculate the constraint
statistics.
;
_item.name '_Constraint_stats_constr_list.Constraint_list_category'
_item.category_id 'Constraint_stats_constr_list'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Constraint_stats_constr_list.Constraint_list_ID
_item_description.description
;
Pointer to the ID for the saveframe of the category defined by the tag
'_Conf_family_coord_set_constr_list.Constraint_list_category'.
;
_item.name '_Constraint_stats_constr_list.Constraint_list_ID'
_item.category_id 'Constraint_stats_constr_list'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Constraint_stats_constr_list.Constraint_list_label
_item_description.description
;
Pointer to a saveframe that contains structural constraint values.
;
_item.name '_Constraint_stats_constr_list.Constraint_list_label'
_item.category_id 'Constraint_stats_constr_list'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Constraint_stats_constr_list.Sf_ID
_item_description.description
;
Pointer to '_Conformer_family_coord_set.Sf_ID'
;
_item.name '_Constraint_stats_constr_list.Sf_ID'
_item.category_id 'Constraint_stats_constr_list'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Constraint_stats_constr_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Constraint_stats_constr_list.Entry_ID'
_item.category_id 'Constraint_stats_constr_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Constraint_stats_constr_list.Constraint_stat_list_ID
_item_description.description
;
Pointer to '_Constraint_stat_list.ID'
;
_item.name '_Constraint_stats_constr_list.Constraint_stat_list_ID'
_item.category_id 'Constraint_stats_constr_list'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Constraint_file
_category.description
;
Items in the constraint_file category record the name of the constraint file, the software used to calculate conformers with the constraint file, and the characteristics of the constraints in the constraint file.
;
_category.id 'Constraint_file'
loop_
_category_key.name
'_Constraint_file.Constraint_filename'
'_Constraint_file.Constraint_type'
'_Constraint_file.Constraint_subtype'
'_Constraint_file.Entry_ID'
'_Constraint_file.Constraint_stat_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'constraint_statistics'
stop_
save_
save__Constraint_file.ID
_item_description.description
;
Local unique identifier for the listed constraint file.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Constraint_file.ID' 'Constraint_file' no
'_Gen_dist_constraint_list.Constraint_file_ID' 'Gen_dist_constraint_list' no
'_Distance_constraint_list.Constraint_file_ID' 'Distance_constraint_list' no
'_Torsion_angle_constraint_list.Constraint_file_ID' 'Torsion_angle_constraint_list' no
'_RDC_constraint_list.Constraint_file_ID' 'RDC_constraint_list' no
'_J_three_bond_constraint_list.Constraint_file_ID' 'J_three_bond_constraint_list' no
'_CA_CB_constraint_list.Constraint_file_ID' 'CA_CB_constraint_list' no
'_H_chem_shift_constraint_list.Constraint_file_ID' 'H_chem_shift_constraint_list' no
'_Other_constraint_list.Constraint_file_ID' 'Other_constraint_list' no
'_Org_constr_file_comment.Constraint_file_ID' 'Org_constr_file_comment' no
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Gen_dist_constraint_list.Constraint_file_ID' '_Constraint_file.ID'
'_Distance_constraint_list.Constraint_file_ID' '_Constraint_file.ID'
'_Torsion_angle_constraint_list.Constraint_file_ID' '_Constraint_file.ID'
'_RDC_constraint_list.Constraint_file_ID' '_Constraint_file.ID'
'_J_three_bond_constraint_list.Constraint_file_ID' '_Constraint_file.ID'
'_CA_CB_constraint_list.Constraint_file_ID' '_Constraint_file.ID'
'_H_chem_shift_constraint_list.Constraint_file_ID' '_Constraint_file.ID'
'_Other_constraint_list.Constraint_file_ID' '_Constraint_file.ID'
'_Org_constr_file_comment.Constraint_file_ID' '_Constraint_file.ID'
stop_
_item_type.code 'int'
save_
save__Constraint_file.Constraint_filename
_item_description.description
;
Name of the uploaded file that contains the constraint data.
;
_item.name '_Constraint_file.Constraint_filename'
_item.category_id 'Constraint_file'
_item.mandatory_code yes
_item_type.code 'line'
loop_
_item_examples.case
;
sns_restraints.txt
;
stop_
save_
save__Constraint_file.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_Constraint_file.Software_ID'
_item.category_id 'Constraint_file'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Constraint_file.Software_label
_item_description.description
;
A pointer to a saveframe of category software.
;
_item.name '_Constraint_file.Software_label'
_item.category_id 'Constraint_file'
_item.mandatory_code no
_item_type.code 'framecode'
loop_
_item_examples.case
;
X-PLOR NIH
;
stop_
save_
save__Constraint_file.Software_name
_item_description.description
;
Name of the software application that the listed constraint file is used
as input.
;
_item.name '_Constraint_file.Software_name'
_item.category_id 'Constraint_file'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
AMBER ?
ARIA ?
CNS ?
CYANA ?
DISCOVER ?
TALOS ?
X-PLOR ?
NMR-STAR ?
stop_
save_
save__Constraint_file.Block_ID
_item_description.description
;
Local unique identifier for a block of constraints within the constraint file.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Constraint_file.Block_ID' 'Constraint_file' no
'_Gen_dist_constraint_list.Block_ID' 'Gen_dist_constraint_list' no
'_Distance_constraint_list.Block_ID' 'Distance_constraint_list' no
'_Torsion_angle_constraint_list.Block_ID' 'Torsion_angle_constraint_list' no
'_RDC_constraint_list.Block_ID' 'RDC_constraint_list' no
'_J_three_bond_constraint_list.Block_ID' 'J_three_bond_constraint_list' no
'_CA_CB_constraint_list.Block_ID' 'CA_CB_constraint_list' no
'_H_chem_shift_constraint_list.Block_ID' 'H_chem_shift_constraint_list' no
'_Other_constraint_list.Block_ID' 'Other_constraint_list' no
'_Org_constr_file_comment.Block_ID' 'Org_constr_file_comment' no
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Gen_dist_constraint_list.Block_ID' '_Constraint_file.Block_ID'
'_Distance_constraint_list.Block_ID' '_Constraint_file.Block_ID'
'_Torsion_angle_constraint_list.Block_ID' '_Constraint_file.Block_ID'
'_RDC_constraint_list.Block_ID' '_Constraint_file.Block_ID'
'_J_three_bond_constraint_list.Block_ID' '_Constraint_file.Block_ID'
'_CA_CB_constraint_list.Block_ID' '_Constraint_file.Block_ID'
'_H_chem_shift_constraint_list.Block_ID' '_Constraint_file.Block_ID'
'_Other_constraint_list.Block_ID' '_Constraint_file.Block_ID'
'_Org_constr_file_comment.Block_ID' '_Constraint_file.Block_ID'
stop_
_item_type.code 'int'
loop_
_item_examples.case
;
5
;
stop_
save_
save__Constraint_file.Constraint_type
_item_description.description
;
The general type of constraint (distance, torsion angle, RDC, etc.)
;
_item.name '_Constraint_file.Constraint_type'
_item.category_id 'Constraint_file'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
distance ?
'dipolar coupling' ?
'protein dihedral angle' ?
'nucleic acid dihedral angle' ?
'coupling constant' ?
'chemical shift' ?
'other angle' ?
'chemical shift anisotropy' ?
'hydrogen exchange' ?
'line broadening' ?
'pseudocontact shift' ?
'intervector projection angle' ?
'protein peptide planarity' ?
'protein other kinds of constraints' ?
'nucleic acid base planarity' ?
'nucleic acid other kinds of constraints' ?
stop_
loop_
_item_examples.case
;
distance
;
stop_
save_
save__Constraint_file.Constraint_subtype
_item_description.description
;
Specific type of constraint.
;
_item.name '_Constraint_file.Constraint_subtype'
_item.category_id 'Constraint_file'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
'Not applicable' ?
NOE ?
'NOE buildup' ?
'NOE not seen' ?
'general distance' ?
'alignment tensor' ?
chirality ?
prochirality ?
'disulfide bond' ?
'hydrogen bond' ?
symmetry ?
ROE ?
peptide ?
ring ?
PRE ?
stop_
loop_
_item_examples.case
;
NOE
;
stop_
save_
save__Constraint_file.Constraint_subsubtype
_item_description.description
;
Another level of description of the type of constraints in the file (simple,
ambiguous, etc.)
;
_item.name '_Constraint_file.Constraint_subsubtype'
_item.category_id 'Constraint_file'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag yes
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
ambi ?
simple ?
stop_
loop_
_item_examples.case
;
yes
;
stop_
save_
save__Constraint_file.Constraint_number
_item_description.description
;
Number of constraints of this type and subtype in the file.
;
_item.name '_Constraint_file.Constraint_number'
_item.category_id 'Constraint_file'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
2045
;
stop_
save_
save__Constraint_file.Sf_ID
_item_description.description
;
Pointer to '_Constraint_stat_list.Sf_ID'
;
_item.name '_Constraint_file.Sf_ID'
_item.category_id 'Constraint_file'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Constraint_file.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Constraint_file.Entry_ID'
_item.category_id 'Constraint_file'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Constraint_file.Constraint_stat_list_ID
_item_description.description
;
Pointer to '_Constraint_stat_list.ID'
;
_item.name '_Constraint_file.Constraint_stat_list_ID'
_item.category_id 'Constraint_file'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Force_constant_list
_category.description
;
Items in the force_constant_list category provide information about a list of reported force constants used in calculating the structure of a molecular assembly.
;
_category.id 'Force_constant_list'
loop_
_category_key.name
'_Force_constant_list.Entry_ID'
'_Force_constant_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'force_constants'
stop_
save_
save__Force_constant_list.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_Force_constant_list.Sf_category'
_item.category_id 'Force_constant_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Force_constant_list.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_Force_constant_list.Sf_framecode'
_item.category_id 'Force_constant_list'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Force_constant_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Force_constant_list.Entry_ID'
_item.category_id 'Force_constant_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Force_constant_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Force_constant_list.Sf_ID' 'Force_constant_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Force_constant_list.ID
_item_description.description
;
Unique identifier for the list of reported force constants used in calculating
structures.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Force_constant_list.ID' 'Force_constant_list' yes
'_Force_constant_software.Force_constant_list_ID' 'Force_constant_software' yes
'_Force_constant.Force_constant_list_ID' 'Force_constant' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Force_constant_software.Force_constant_list_ID' '_Force_constant_list.ID'
'_Force_constant.Force_constant_list_ID' '_Force_constant_list.ID'
stop_
_item_type.code 'int'
save_
save__Force_constant_list.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Force_constant_list.Name'
_item.category_id 'Force_constant_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Force_constant_list.Data_file_name
_item_description.description
;
Name of the uploaded data file that contains the list of force constant
values used in calculating the structure.
;
_item.name '_Force_constant_list.Data_file_name'
_item.category_id 'Force_constant_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Force_constant_list.Default_software_values_used
_item_description.description
;
Code defining if the default force constant values provided with the software
package were used.
;
_item.name '_Force_constant_list.Default_software_values_used'
_item.category_id 'Force_constant_list'
_item.mandatory_code no
_item_type.code 'yes_no'
loop_
_item_examples.case
;
yes
;
stop_
save_
save__Force_constant_list.Details
_item_description.description
;
Text providing additional information regarding the force constants used
in calculating a structure.
;
_item.name '_Force_constant_list.Details'
_item.category_id 'Force_constant_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save_Force_constant_software
_category.description
;
Items in the force_constant_software category provide pointers to the software category and methods category where descriptions of software applications and methods can be found.
;
_category.id 'Force_constant_software'
loop_
_category_key.name
'_Force_constant_software.Software_ID'
'_Force_constant_software.Entry_ID'
'_Force_constant_software.Force_constant_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'force_constants'
stop_
save_
save__Force_constant_software.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_Force_constant_software.Software_ID'
_item.category_id 'Force_constant_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Force_constant_software.Software_label
_item_description.description
;
Pointer to a saveframe of the category 'software'
;
_item.name '_Force_constant_software.Software_label'
_item.category_id 'Force_constant_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Force_constant_software.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_Force_constant_software.Method_ID'
_item.category_id 'Force_constant_software'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Force_constant_software.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_Force_constant_software.Method_label'
_item.category_id 'Force_constant_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Force_constant_software.Sf_ID
_item_description.description
;
Pointer to '_Force_constant_list.Sf_ID'
;
_item.name '_Force_constant_software.Sf_ID'
_item.category_id 'Force_constant_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Force_constant_software.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Force_constant_software.Entry_ID'
_item.category_id 'Force_constant_software'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Force_constant_software.Force_constant_list_ID
_item_description.description
;
Pointer to '_Force_constant_list.ID'
;
_item.name '_Force_constant_software.Force_constant_list_ID'
_item.category_id 'Force_constant_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Force_constant
_category.description
;
Items in the force_constant category record the force constant terms and their values used in calculating the reported conformers.
;
_category.id 'Force_constant'
loop_
_category_key.name
'_Force_constant.ID'
'_Force_constant.Entry_ID'
'_Force_constant.Force_constant_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'force_constants'
stop_
save_
save__Force_constant.ID
_item_description.description
;
Unique identifier for the reported force constant.
;
_item.name '_Force_constant.ID'
_item.category_id 'Force_constant'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Force_constant.Term
_item_description.description
;
Select a force constant parameter from the list provided or enter your
own name for the parameter that you are entering a value.
;
_item.name '_Force_constant.Term'
_item.category_id 'Force_constant'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
'distance term' ?
'torsion angle term' ?
'1J coupling term' ?
'3J coupling term' ?
'13C shift term' ?
'1H shift term' ?
'dipolar couplings term' ?
'2H isotope shift term' ?
'T1 term' ?
'T2 term' ?
'CSA term' ?
'Pseudocontact shift term' ?
'covalent geometry bond term' ?
'covalent geometry angles term' ?
'covalent geometry impropers term' ?
'non-bonded van der Waals interaction term' ?
'non-bonded radius of gyration interaction term' ?
stop_
save_
save__Force_constant.Units
_item_description.description
;
Provide the units for the value entered.
;
_item.name '_Force_constant.Units'
_item.category_id 'Force_constant'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'code'
loop_
_item_enumeration.value
_item_enumeration.detail
kcal/mol*A2 'bonds; distance; radius of gyration; planarity'
kcal/mol*rad2 'angle or dihedral angle'
kcal/mol*A4 "van der Waals"
kcal/mol*Hz2 "dipolar coupling; scalar couplings; T1/T2; CSA"
kcal/mol*ppm2 "Chemical shifts; pseudocontact shifts"
stop_
save_
save__Force_constant.Val
_item_description.description
;
Enter the value for the selected or manually entered force constant parameter.
;
_item.name '_Force_constant.Val'
_item.category_id 'Force_constant'
_item.mandatory_code yes
_item_type.code 'float'
save_
save__Force_constant.Sf_ID
_item_description.description
;
Pointer to '_Force_constant_list.Sf_ID'
;
_item.name '_Force_constant.Sf_ID'
_item.category_id 'Force_constant'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Force_constant.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Force_constant.Entry_ID'
_item.category_id 'Force_constant'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Force_constant.Force_constant_list_ID
_item_description.description
;
Pointer to '_Force_constant_list.ID'
;
_item.name '_Force_constant.Force_constant_list_ID'
_item.category_id 'Force_constant'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Angular_order_parameter_list
_category.description
;
Items in the angular_order_parameter_list category provide information about a list of reported angular order parameter values.
;
_category.id 'Angular_order_parameter_list'
loop_
_category_key.name
'_Angular_order_parameter_list.Entry_ID'
'_Angular_order_parameter_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'angular_order_parameters'
stop_
save_
save__Angular_order_parameter_list.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_Angular_order_parameter_list.Sf_category'
_item.category_id 'Angular_order_parameter_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Angular_order_parameter_list.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_Angular_order_parameter_list.Sf_framecode'
_item.category_id 'Angular_order_parameter_list'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Angular_order_parameter_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Angular_order_parameter_list.Entry_ID'
_item.category_id 'Angular_order_parameter_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Angular_order_parameter_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Angular_order_parameter_list.Sf_ID' 'Angular_order_parameter_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Angular_order_parameter_list.ID
_item_description.description
;
Unique identifier for the list of reported angular order parameters.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Angular_order_parameter_list.ID' 'Angular_order_parameter_list' yes
'_Angular_order_param.Angular_order_parameter_list_ID' 'Angular_order_param' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Angular_order_param.Angular_order_parameter_list_ID' '_Angular_order_parameter_list.ID'
stop_
_item_type.code 'int'
save_
save__Angular_order_parameter_list.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Angular_order_parameter_list.Name'
_item.category_id 'Angular_order_parameter_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Angular_order_parameter_list.Data_file_name
_item_description.description
;
The name of the file submitted with this depostion that contains the quantitative
data for this saveframe.
;
_item.name '_Angular_order_parameter_list.Data_file_name'
_item.category_id 'Angular_order_parameter_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Angular_order_parameter_list.Text_data_format
_item_description.description
;
The data format used to represent the angular order parameter data as ASCII
text in the text block that is the value to the '_Angular_order_parameter_list.Text_data'
tag.
;
_item.name '_Angular_order_parameter_list.Text_data_format'
_item.category_id 'Angular_order_parameter_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Angular_order_parameter_list.Text_data
_item_description.description
;
A set of angular order parameter data formatted as ASCII text.
;
_item.name '_Angular_order_parameter_list.Text_data'
_item.category_id 'Angular_order_parameter_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save_Angular_order_param
_category.description
;
Items in the angular_order_param category define the values of the angular order parameters calculated from the reported conformers.
;
_category.id 'Angular_order_param'
loop_
_category_key.name
'_Angular_order_param.ID'
'_Angular_order_param.Entry_ID'
'_Angular_order_param.Angular_order_parameter_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'angular_order_parameters'
stop_
save_
save__Angular_order_param.ID
_item_description.description
;
Unique identifier for the reported angular order parameter value.
;
_item.name '_Angular_order_param.ID'
_item.category_id 'Angular_order_param'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Angular_order_param.Assembly_atom_ID
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Angular_order_param.Assembly_atom_ID'
_item.category_id 'Angular_order_param'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Angular_order_param.Entity_assembly_ID
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Angular_order_param.Entity_assembly_ID'
_item.category_id 'Angular_order_param'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Angular_order_param.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Angular_order_param.Entity_ID'
_item.category_id 'Angular_order_param'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Angular_order_param.Comp_index_ID
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Angular_order_param.Comp_index_ID'
_item.category_id 'Angular_order_param'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Angular_order_param.Seq_ID
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Angular_order_param.Seq_ID'
_item.category_id 'Angular_order_param'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Angular_order_param.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Angular_order_param.Comp_ID'
_item.category_id 'Angular_order_param'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Angular_order_param.Phi_S_angle_val
_item_description.description
;
Order parameter value for the phi torsion angle in a protein.
;
_item.name '_Angular_order_param.Phi_S_angle_val'
_item.category_id 'Angular_order_param'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Angular_order_param.Psi_S_angle_val
_item_description.description
;
Order parameter value for the psi torsion angle in a protein.
;
_item.name '_Angular_order_param.Psi_S_angle_val'
_item.category_id 'Angular_order_param'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Angular_order_param.Chi_1_S_angle_val
_item_description.description
;
Order parameter value for the chi1 torsion angle in a protein.
;
_item.name '_Angular_order_param.Chi_1_S_angle_val'
_item.category_id 'Angular_order_param'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Angular_order_param.Chi_2_S_angle_val
_item_description.description
;
Order parameter value for the chi2 torsion angle in a protein.
;
_item.name '_Angular_order_param.Chi_2_S_angle_val'
_item.category_id 'Angular_order_param'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Angular_order_param.Auth_entity_assembly_ID
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number.
;
_item.name '_Angular_order_param.Auth_entity_assembly_ID'
_item.category_id 'Angular_order_param'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
2
;
stop_
save_
save__Angular_order_param.Auth_seq_ID
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Angular_order_param.Auth_seq_ID'
_item.category_id 'Angular_order_param'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__Angular_order_param.Auth_comp_ID
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Angular_order_param.Auth_comp_ID'
_item.category_id 'Angular_order_param'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__Angular_order_param.Auth_atom_ID
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Angular_order_param.Auth_atom_ID'
_item.category_id 'Angular_order_param'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__Angular_order_param.Sf_ID
_item_description.description
;
Pointer to '_Angular_order_parameter_list.Sf_ID'
;
_item.name '_Angular_order_param.Sf_ID'
_item.category_id 'Angular_order_param'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Angular_order_param.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Angular_order_param.Entry_ID'
_item.category_id 'Angular_order_param'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Angular_order_param.Angular_order_parameter_list_ID
_item_description.description
;
Pointer to '_Angular_order_parameter_list.ID'
;
_item.name '_Angular_order_param.Angular_order_parameter_list_ID'
_item.category_id 'Angular_order_param'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Tertiary_struct_element_list
_category.description
;
Items in the tertiary_struct_element_list category provide information about a list of reported annotations for tertiary structural elements found in the structure of a molecular assembly.
;
_category.id 'Tertiary_struct_element_list'
loop_
_category_key.name
'_Tertiary_struct_element_list.Entry_ID'
'_Tertiary_struct_element_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'tertiary_struct_elements'
stop_
save_
save__Tertiary_struct_element_list.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_Tertiary_struct_element_list.Sf_category'
_item.category_id 'Tertiary_struct_element_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Tertiary_struct_element_list.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_Tertiary_struct_element_list.Sf_framecode'
_item.category_id 'Tertiary_struct_element_list'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Tertiary_struct_element_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Tertiary_struct_element_list.Entry_ID'
_item.category_id 'Tertiary_struct_element_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Tertiary_struct_element_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Tertiary_struct_element_list.Sf_ID' 'Tertiary_struct_element_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Tertiary_struct_element_list.ID
_item_description.description
;
Unique identifier for the list of reported tertiary structure elements.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Tertiary_struct_element_list.ID' 'Tertiary_struct_element_list' yes
'_Tertiary_struct_element_sel.Tertiary_struct_element_list_ID' 'Tertiary_struct_element_sel' yes
'_Tertiary_struct.Tertiary_struct_element_list_ID' 'Tertiary_struct' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Tertiary_struct_element_sel.Tertiary_struct_element_list_ID' '_Tertiary_struct_element_list.ID'
'_Tertiary_struct.Tertiary_struct_element_list_ID' '_Tertiary_struct_element_list.ID'
stop_
_item_type.code 'int'
loop_
_item_examples.case
;
10
;
stop_
save_
save__Tertiary_struct_element_list.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Tertiary_struct_element_list.Name'
_item.category_id 'Tertiary_struct_element_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save_Tertiary_struct_element_sel
_category.description
;
Items in the tertiary_struct_element_sel category provide pointers to the methods used to identify tertiary structural elements in the reported conformers.
;
_category.id 'Tertiary_struct_element_sel'
loop_
_category_key.name
'_Tertiary_struct_element_sel.Method_ID'
'_Tertiary_struct_element_sel.Entry_ID'
'_Tertiary_struct_element_sel.Tertiary_struct_element_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'tertiary_struct_elements'
stop_
save_
save__Tertiary_struct_element_sel.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_Tertiary_struct_element_sel.Method_ID'
_item.category_id 'Tertiary_struct_element_sel'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
10
;
stop_
save_
save__Tertiary_struct_element_sel.Method_label
_item_description.description
;
Name of the method used to select the chemical components of the system
that make up the tertiary structural element.
;
_item.name '_Tertiary_struct_element_sel.Method_label'
_item.category_id 'Tertiary_struct_element_sel'
_item.mandatory_code no
_item_type.code 'framecode'
loop_
_item_examples.case
;
author defined
;
stop_
save_
save__Tertiary_struct_element_sel.Sf_ID
_item_description.description
;
Pointer to '_Tertiary_struct_element_list.Sf_ID'
;
_item.name '_Tertiary_struct_element_sel.Sf_ID'
_item.category_id 'Tertiary_struct_element_sel'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Tertiary_struct_element_sel.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Tertiary_struct_element_sel.Entry_ID'
_item.category_id 'Tertiary_struct_element_sel'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Tertiary_struct_element_sel.Tertiary_struct_element_list_ID
_item_description.description
;
Pointer to '_Tertiary_struct_element_list.ID'
;
_item.name '_Tertiary_struct_element_sel.Tertiary_struct_element_list_ID'
_item.category_id 'Tertiary_struct_element_sel'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save_Tertiary_struct
_category.description
;
Items in the tertiary_struct category define the types and locations of the tertiary structure elements described for the reported conformers.
;
_category.id 'Tertiary_struct'
loop_
_category_key.name
'_Tertiary_struct.ID'
'_Tertiary_struct.Entity_assembly_ID'
'_Tertiary_struct.Comp_index_ID'
'_Tertiary_struct.Atom_ID'
'_Tertiary_struct.Entry_ID'
'_Tertiary_struct.Tertiary_struct_element_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'tertiary_struct_elements'
stop_
save_
save__Tertiary_struct.ID
_item_description.description
;
Unique identifier for the reported tertiary structure element.
;
_item.name '_Tertiary_struct.ID'
_item.category_id 'Tertiary_struct'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
8
;
stop_
save_
save__Tertiary_struct.Tertiary_struct_code
_item_description.description
;
A word or very brief phrase that defines a specific type of local region
of a biopolymer's tertiary structure.
;
_item.name '_Tertiary_struct.Tertiary_struct_code'
_item.category_id 'Tertiary_struct'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Tertiary_struct.Tertiary_struct_name
_item_description.description
;
An author defined name for the tertiary structure element.
;
_item.name '_Tertiary_struct.Tertiary_struct_name'
_item.category_id 'Tertiary_struct'
_item.mandatory_code yes
_item_type.code 'line'
loop_
_item_examples.case
;
NADP binding site
;
stop_
save_
save__Tertiary_struct.Assembly_atom_ID
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Tertiary_struct.Assembly_atom_ID'
_item.category_id 'Tertiary_struct'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Tertiary_struct.Entity_assembly_ID
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Tertiary_struct.Entity_assembly_ID'
_item.category_id 'Tertiary_struct'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Tertiary_struct.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Tertiary_struct.Entity_ID'
_item.category_id 'Tertiary_struct'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Tertiary_struct.Entity_label
_item_description.description
;
Pointer to a saveframe of the category 'entity'
;
_item.name '_Tertiary_struct.Entity_label'
_item.category_id 'Tertiary_struct'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Tertiary_struct.Comp_index_ID
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Tertiary_struct.Comp_index_ID'
_item.category_id 'Tertiary_struct'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
24
;
stop_
save_
save__Tertiary_struct.Seq_ID
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Tertiary_struct.Seq_ID'
_item.category_id 'Tertiary_struct'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
24
;
stop_
save_
save__Tertiary_struct.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Tertiary_struct.Comp_ID'
_item.category_id 'Tertiary_struct'
_item.mandatory_code yes
_item_type.code 'code'
loop_
_item_examples.case
;
ALA
;
stop_
save_
save__Tertiary_struct.Atom_ID
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Tertiary_struct.Atom_ID'
_item.category_id 'Tertiary_struct'
_item.mandatory_code yes
_item_type.code 'atcode'
loop_
_item_examples.case
;
HA
;
stop_
save_
save__Tertiary_struct.Atom_type
_item_description.description
;
The value for this tag is a standard IUPAC abbreviation for a chemical
element (i.e., H, C, P, etc).
;
_item.name '_Tertiary_struct.Atom_type'
_item.category_id 'Tertiary_struct'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
H
;
stop_
save_
save__Tertiary_struct.Tertiary_struct_element_code
_item_description.description
;
Code defining the type of tertiary structure element that is being defined.
;
_item.name '_Tertiary_struct.Tertiary_struct_element_code'
_item.category_id 'Tertiary_struct'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Tertiary_struct.Details
_item_description.description
;
Text providing additional information concerning the reported tertiary
structure element.
;
_item.name '_Tertiary_struct.Details'
_item.category_id 'Tertiary_struct'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Tertiary_struct.Auth_entity_assembly_ID
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number.
;
_item.name '_Tertiary_struct.Auth_entity_assembly_ID'
_item.category_id 'Tertiary_struct'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
2
;
stop_
save_
save__Tertiary_struct.Auth_seq_ID
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Tertiary_struct.Auth_seq_ID'
_item.category_id 'Tertiary_struct'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__Tertiary_struct.Auth_comp_ID
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Tertiary_struct.Auth_comp_ID'
_item.category_id 'Tertiary_struct'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__Tertiary_struct.Auth_atom_ID
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Tertiary_struct.Auth_atom_ID'
_item.category_id 'Tertiary_struct'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__Tertiary_struct.Sf_ID
_item_description.description
;
Pointer to '_Tertiary_struct_element_list.Sf_ID'
;
_item.name '_Tertiary_struct.Sf_ID'
_item.category_id 'Tertiary_struct'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Tertiary_struct.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Tertiary_struct.Entry_ID'
_item.category_id 'Tertiary_struct'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Tertiary_struct.Tertiary_struct_element_list_ID
_item_description.description
;
Pointer to '_Tertiary_struct_element_list.ID'
;
_item.name '_Tertiary_struct.Tertiary_struct_element_list_ID'
_item.category_id 'Tertiary_struct'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save_Structure_annotation
_category.description
;
NOT AVAILABLE
;
_category.id 'Structure_annotation'
loop_
_category_key.name
'_Structure_annotation.Entry_ID'
'_Structure_annotation.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'structure_annotation'
stop_
save_
save__Structure_annotation.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_Structure_annotation.Sf_category'
_item.category_id 'Structure_annotation'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Structure_annotation.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_Structure_annotation.Sf_framecode'
_item.category_id 'Structure_annotation'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Structure_annotation.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Structure_annotation.Entry_ID'
_item.category_id 'Structure_annotation'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Structure_annotation.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Structure_annotation.Sf_ID' 'Structure_annotation' no
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Structure_annotation.ID
_item_description.description
;
Unique identifier for the list of reported structure annotation information.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Structure_annotation.ID' 'Structure_annotation' yes
'_Struct_anno_software.Structure_annotation_ID' 'Struct_anno_software' yes
'_Struct_classification.Structure_annotation_ID' 'Struct_classification' yes
'_Struct_anno_char.Structure_annotation_ID' 'Struct_anno_char' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Struct_anno_software.Structure_annotation_ID' '_Structure_annotation.ID'
'_Struct_classification.Structure_annotation_ID' '_Structure_annotation.ID'
'_Struct_anno_char.Structure_annotation_ID' '_Structure_annotation.ID'
stop_
_item_type.code 'int'
save_
save__Structure_annotation.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Structure_annotation.Name'
_item.category_id 'Structure_annotation'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Structure_annotation.PDB_ID
_item_description.description
;
PDB entry identifier
;
_item.name '_Structure_annotation.PDB_ID'
_item.category_id 'Structure_annotation'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Structure_annotation.DB_queried_date
_item_description.description
;
Date the database from which the structure annotation was extracted was
last queried for new information.
;
_item.name '_Structure_annotation.DB_queried_date'
_item.category_id 'Structure_annotation'
_item.mandatory_code no
_item_type.code 'yyyy-mm-dd'
save_
save__Structure_annotation.DB_source
_item_description.description
;
Name or acronym for the database the structure annotation information was
extracted.
;
_item.name '_Structure_annotation.DB_source'
_item.category_id 'Structure_annotation'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Structure_annotation.DB_electronic_address
_item_description.description
;
URL, email, or other electronic address for the database from which the
structure annotation was extracted.
;
_item.name '_Structure_annotation.DB_electronic_address'
_item.category_id 'Structure_annotation'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Structure_annotation.DB_source_release_designation
_item_description.description
;
Designation used by the external database for releases of the data.
;
_item.name '_Structure_annotation.DB_source_release_designation'
_item.category_id 'Structure_annotation'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Structure_annotation.DB_source_release_date
_item_description.description
;
Date the database from which the structure annotation was extracted released
their data to the public.
;
_item.name '_Structure_annotation.DB_source_release_date'
_item.category_id 'Structure_annotation'
_item.mandatory_code no
_item_type.code 'yyyy-mm-dd'
save_
save__Structure_annotation.Details
_item_description.description
;
Additional details about the structure annotation contained in the save frame.
;
_item.name '_Structure_annotation.Details'
_item.category_id 'Structure_annotation'
_item.mandatory_code no
_item_type.code 'text'
save_
save_Struct_anno_software
_category.description
;
NOT AVAILABLE
;
_category.id 'Struct_anno_software'
loop_
_category_key.name
'_Struct_anno_software.Software_ID'
'_Struct_anno_software.Entry_ID'
'_Struct_anno_software.Structure_annotation_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'structure_annotation'
stop_
save_
save__Struct_anno_software.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_Struct_anno_software.Software_ID'
_item.category_id 'Struct_anno_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Struct_anno_software.Software_label
_item_description.description
;
Pointer to a saveframe of the category 'software'
;
_item.name '_Struct_anno_software.Software_label'
_item.category_id 'Struct_anno_software'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Struct_anno_software.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_Struct_anno_software.Method_ID'
_item.category_id 'Struct_anno_software'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Struct_anno_software.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_Struct_anno_software.Method_label'
_item.category_id 'Struct_anno_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Struct_anno_software.Sf_ID
_item_description.description
;
Pointer to '_Structure_annotation.Sf_ID'
;
_item.name '_Struct_anno_software.Sf_ID'
_item.category_id 'Struct_anno_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Struct_anno_software.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Struct_anno_software.Entry_ID'
_item.category_id 'Struct_anno_software'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Struct_anno_software.Structure_annotation_ID
_item_description.description
;
Pointer to '_Structure_annotation.ID'
;
_item.name '_Struct_anno_software.Structure_annotation_ID'
_item.category_id 'Struct_anno_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Struct_classification
_category.description
;
NOT AVAILABLE
;
_category.id 'Struct_classification'
loop_
_category_key.name
'_Struct_classification.ID'
'_Struct_classification.Entry_ID'
'_Struct_classification.Structure_annotation_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'structure_annotation'
stop_
save_
save__Struct_classification.ID
_item_description.description
;
Unique identifier for the reported structure classification annotation.
;
_item.name '_Struct_classification.ID'
_item.category_id 'Struct_classification'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Struct_classification.Code
_item_description.description
;
Code for the structure classification annotation.
;
_item.name '_Struct_classification.Code'
_item.category_id 'Struct_classification'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Struct_classification.Class
_item_description.description
;
Structure class annotation
;
_item.name '_Struct_classification.Class'
_item.category_id 'Struct_classification'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Struct_classification.Fold
_item_description.description
;
Structure fold annotation
;
_item.name '_Struct_classification.Fold'
_item.category_id 'Struct_classification'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Struct_classification.Superfamily
_item_description.description
;
Structure super family annotation
;
_item.name '_Struct_classification.Superfamily'
_item.category_id 'Struct_classification'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Struct_classification.Family
_item_description.description
;
Structure family annotation
;
_item.name '_Struct_classification.Family'
_item.category_id 'Struct_classification'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Struct_classification.DB_source_ID
_item_description.description
;
The identification code assigned to the structure annotation by the database
used as the source of the information.
;
_item.name '_Struct_classification.DB_source_ID'
_item.category_id 'Struct_classification'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Struct_classification.Description
_item_description.description
;
Additional description for the structure annotation provided by the database
that is the source.
;
_item.name '_Struct_classification.Description'
_item.category_id 'Struct_classification'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Struct_classification.Sf_ID
_item_description.description
;
Pointer to '_Structure_annotation.Sf_ID'
;
_item.name '_Struct_classification.Sf_ID'
_item.category_id 'Struct_classification'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Struct_classification.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Struct_classification.Entry_ID'
_item.category_id 'Struct_classification'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Struct_classification.Structure_annotation_ID
_item_description.description
;
Pointer to '_Structure_annotation.ID'
;
_item.name '_Struct_classification.Structure_annotation_ID'
_item.category_id 'Struct_classification'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Struct_anno_char
_category.description
;
NOT AVAILABLE
;
_category.id 'Struct_anno_char'
loop_
_category_key.name
'_Struct_anno_char.ID'
'_Struct_anno_char.Entry_ID'
'_Struct_anno_char.Structure_annotation_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'structure_annotation'
stop_
save_
save__Struct_anno_char.ID
_item_description.description
;
Unique identifier for the reported structure annotation.
;
_item.name '_Struct_anno_char.ID'
_item.category_id 'Struct_anno_char'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Struct_anno_char.Atom_site_model_ID
_item_description.description
;
Pointer to '_Atom_site.Model_ID'
;
_item.name '_Struct_anno_char.Atom_site_model_ID'
_item.category_id 'Struct_anno_char'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Struct_anno_char.Assembly_ID
_item_description.description
;
Pointer to '_Assembly.ID'
;
_item.name '_Struct_anno_char.Assembly_ID'
_item.category_id 'Struct_anno_char'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Struct_anno_char.Entity_assembly_ID
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Struct_anno_char.Entity_assembly_ID'
_item.category_id 'Struct_anno_char'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Struct_anno_char.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Struct_anno_char.Entity_ID'
_item.category_id 'Struct_anno_char'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Struct_anno_char.Comp_index_ID
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Struct_anno_char.Comp_index_ID'
_item.category_id 'Struct_anno_char'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Struct_anno_char.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Struct_anno_char.Comp_ID'
_item.category_id 'Struct_anno_char'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Struct_anno_char.PDB_strand_ID
_item_description.description
;
PDB strand ID taken from the PDB file
;
_item.name '_Struct_anno_char.PDB_strand_ID'
_item.category_id 'Struct_anno_char'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Struct_anno_char.Secondary_structure_code
_item_description.description
;
Code defining the type of secondary structure derived for the defined residue.
;
_item.name '_Struct_anno_char.Secondary_structure_code'
_item.category_id 'Struct_anno_char'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Struct_anno_char.Edge_designation
_item_description.description
;
Edge designation code defined by the software used to derive the secondary
structure information. This code defines if the residue is at the edge of a
secondary structure element in the structure or is an internal residue in the secondary
structure.
;
_item.name '_Struct_anno_char.Edge_designation'
_item.category_id 'Struct_anno_char'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Struct_anno_char.Phi_angle
_item_description.description
;
Value for the phi torsion angle calculated from the atomic coordinates.
;
_item.name '_Struct_anno_char.Phi_angle'
_item.category_id 'Struct_anno_char'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Struct_anno_char.Psi_angle
_item_description.description
;
Value for the psi torsion angle calculated from the atomic coordinates.
;
_item.name '_Struct_anno_char.Psi_angle'
_item.category_id 'Struct_anno_char'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Struct_anno_char.Hydrophobicity
_item_description.description
;
Hydrophobicity value for the residue.
;
_item.name '_Struct_anno_char.Hydrophobicity'
_item.category_id 'Struct_anno_char'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Struct_anno_char.Solvent_accessible_surface_area
_item_description.description
;
Solvent accessible surface area for the residue calculated from the atomic
coordinates.
;
_item.name '_Struct_anno_char.Solvent_accessible_surface_area'
_item.category_id 'Struct_anno_char'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Struct_anno_char.Sf_ID
_item_description.description
;
Pointer to '_Structure_annotation.Sf_ID'
;
_item.name '_Struct_anno_char.Sf_ID'
_item.category_id 'Struct_anno_char'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Struct_anno_char.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Struct_anno_char.Entry_ID'
_item.category_id 'Struct_anno_char'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Struct_anno_char.Structure_annotation_ID
_item_description.description
;
Pointer to '_Structure_annotation.ID'
;
_item.name '_Struct_anno_char.Structure_annotation_ID'
_item.category_id 'Struct_anno_char'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Secondary_struct_list
_category.description
;
Items in the secondary_struct_list category provide information about a list of reported annotations for secondary structural elements found in the structure of a molecular assembly.
;
_category.id 'Secondary_struct_list'
loop_
_category_key.name
'_Secondary_struct_list.Entry_ID'
'_Secondary_struct_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'secondary_structs'
stop_
save_
save__Secondary_struct_list.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_Secondary_struct_list.Sf_category'
_item.category_id 'Secondary_struct_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Secondary_struct_list.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_Secondary_struct_list.Sf_framecode'
_item.category_id 'Secondary_struct_list'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Secondary_struct_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Secondary_struct_list.Entry_ID'
_item.category_id 'Secondary_struct_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Secondary_struct_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Secondary_struct_list.Sf_ID' 'Secondary_struct_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Secondary_struct_list.ID
_item_description.description
;
An integer value that uniquely identifies this saveframe of secondary structure
element data from other saveframes of this category in an entry.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Secondary_struct_list.ID' 'Secondary_struct_list' yes
'_Secondary_struct_sel.Secondary_struct_list_ID' 'Secondary_struct_sel' yes
'_Secondary_struct.Secondary_struct_list_ID' 'Secondary_struct' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Secondary_struct_sel.Secondary_struct_list_ID' '_Secondary_struct_list.ID'
'_Secondary_struct.Secondary_struct_list_ID' '_Secondary_struct_list.ID'
stop_
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Secondary_struct_list.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Secondary_struct_list.Name'
_item.category_id 'Secondary_struct_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Secondary_struct_list.Representative_conformer_ID
_item_description.description
;
Pointer to '_Representative_conformer.ID'
;
_item.name '_Secondary_struct_list.Representative_conformer_ID'
_item.category_id 'Secondary_struct_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Secondary_struct_list.Representative_conformer_label
_item_description.description
;
Pointer to a saveframe of the category 'representative_conformer'
;
_item.name '_Secondary_struct_list.Representative_conformer_label'
_item.category_id 'Secondary_struct_list'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save_Secondary_struct_sel
_category.description
;
Items in the secondary_struct_sel category provide pointers to the methods used to identify secondary structure elements in the reported conformers.
;
_category.id 'Secondary_struct_sel'
loop_
_category_key.name
'_Secondary_struct_sel.Method_ID'
'_Secondary_struct_sel.Entry_ID'
'_Secondary_struct_sel.Secondary_struct_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'secondary_structs'
stop_
save_
save__Secondary_struct_sel.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_Secondary_struct_sel.Method_ID'
_item.category_id 'Secondary_struct_sel'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
8
;
stop_
save_
save__Secondary_struct_sel.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_Secondary_struct_sel.Method_label'
_item.category_id 'Secondary_struct_sel'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Secondary_struct_sel.Sf_ID
_item_description.description
;
Pointer to '_Secondary_struct_list.Sf_ID'
;
_item.name '_Secondary_struct_sel.Sf_ID'
_item.category_id 'Secondary_struct_sel'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Secondary_struct_sel.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Secondary_struct_sel.Entry_ID'
_item.category_id 'Secondary_struct_sel'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Secondary_struct_sel.Secondary_struct_list_ID
_item_description.description
;
Pointer to '_Secondary_struct_list.ID'
;
_item.name '_Secondary_struct_sel.Secondary_struct_list_ID'
_item.category_id 'Secondary_struct_sel'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save_Secondary_struct
_category.description
;
Items in the secondary_struct category define the types and locations of the secondary structure elements in the reported conformers.
;
_category.id 'Secondary_struct'
loop_
_category_key.name
'_Secondary_struct.ID'
'_Secondary_struct.Entry_ID'
'_Secondary_struct.Secondary_struct_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'secondary_structs'
stop_
save_
save__Secondary_struct.ID
_item_description.description
;
An integer value that uniquely identifies the reported secondary structure
element.
;
_item.name '_Secondary_struct.ID'
_item.category_id 'Secondary_struct'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Secondary_struct.Conf_family_coord_set_ID
_item_description.description
;
Pointer to '_Conformer_family_coord_set.ID'
;
_item.name '_Secondary_struct.Conf_family_coord_set_ID'
_item.category_id 'Secondary_struct'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Secondary_struct.Conf_family_coord_set_label
_item_description.description
;
Pointer to a saveframe of the category 'conformer_family'
;
_item.name '_Secondary_struct.Conf_family_coord_set_label'
_item.category_id 'Secondary_struct'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Secondary_struct.Entity_assembly_ID
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Secondary_struct.Entity_assembly_ID'
_item.category_id 'Secondary_struct'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Secondary_struct.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Secondary_struct.Entity_ID'
_item.category_id 'Secondary_struct'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Secondary_struct.Comp_index_ID_start
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Secondary_struct.Comp_index_ID_start'
_item.category_id 'Secondary_struct'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
24
;
stop_
save_
save__Secondary_struct.Comp_index_ID_end
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Secondary_struct.Comp_index_ID_end'
_item.category_id 'Secondary_struct'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
31
;
stop_
save_
save__Secondary_struct.Seq_ID_start
_item_description.description
;
Sequence number for the first chemical component in the structure element.
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Secondary_struct.Seq_ID_start'
_item.category_id 'Secondary_struct'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
24
;
stop_
save_
save__Secondary_struct.Seq_ID_end
_item_description.description
;
Sequence number for the Last chemical component in the structure element.
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Secondary_struct.Seq_ID_end'
_item.category_id 'Secondary_struct'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
31
;
stop_
save_
save__Secondary_struct.Auth_seq_ID_start
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Secondary_struct.Auth_seq_ID_start'
_item.category_id 'Secondary_struct'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__Secondary_struct.Auth_seq_ID_end
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Secondary_struct.Auth_seq_ID_end'
_item.category_id 'Secondary_struct'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__Secondary_struct.Name
_item_description.description
;
An author defined name for the tertiary structure element.
;
_item.name '_Secondary_struct.Name'
_item.category_id 'Secondary_struct'
_item.mandatory_code yes
_item_type.code 'line'
loop_
_item_examples.case
;
Helix A
;
stop_
save_
save__Secondary_struct.Code
_item_description.description
;
Code defining the type of secondary structure element that is being defined.
;
_item.name '_Secondary_struct.Code'
_item.category_id 'Secondary_struct'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Secondary_struct.Details
_item_description.description
;
Text providing additional information concerning the reported secondary
structure element.
;
_item.name '_Secondary_struct.Details'
_item.category_id 'Secondary_struct'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Secondary_struct.Sf_ID
_item_description.description
;
Pointer to '_Secondary_struct_list.Sf_ID'
;
_item.name '_Secondary_struct.Sf_ID'
_item.category_id 'Secondary_struct'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Secondary_struct.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Secondary_struct.Entry_ID'
_item.category_id 'Secondary_struct'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Secondary_struct.Secondary_struct_list_ID
_item_description.description
;
Pointer to '_Secondary_struct_list.ID'
;
_item.name '_Secondary_struct.Secondary_struct_list_ID'
_item.category_id 'Secondary_struct'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Bond_annotation_list
_category.description
;
Items in the bond_annotation_list category provide information about a list of reported bond annotations for the structure of a molecular assembly.
;
_category.id 'Bond_annotation_list'
loop_
_category_key.name
'_Bond_annotation_list.Entry_ID'
'_Bond_annotation_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'bond_annotation'
stop_
save_
save__Bond_annotation_list.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_Bond_annotation_list.Sf_category'
_item.category_id 'Bond_annotation_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Bond_annotation_list.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_Bond_annotation_list.Sf_framecode'
_item.category_id 'Bond_annotation_list'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Bond_annotation_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Bond_annotation_list.Entry_ID'
_item.category_id 'Bond_annotation_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Bond_annotation_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Bond_annotation_list.Sf_ID' 'Bond_annotation_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Bond_annotation_list.ID
_item_description.description
;
Unique identifier for the list of bond annotations.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Bond_annotation_list.ID' 'Bond_annotation_list' yes
'_Bond_annotation.Bond_annotation_list_ID' 'Bond_annotation' yes
'_Bond_observed_conformer.Bond_annotation_list_ID' 'Bond_observed_conformer' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Bond_annotation.Bond_annotation_list_ID' '_Bond_annotation_list.ID'
'_Bond_observed_conformer.Bond_annotation_list_ID' '_Bond_annotation_list.ID'
stop_
_item_type.code 'int'
save_
save__Bond_annotation_list.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Bond_annotation_list.Name'
_item.category_id 'Bond_annotation_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Bond_annotation_list.Details
_item_description.description
;
Text information that provides additional information about a bond.
;
_item.name '_Bond_annotation_list.Details'
_item.category_id 'Bond_annotation_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save_Bond_annotation
_category.description
;
Items in the bond_annotation category record additional information describing characteristics of specific bonds in the reported conformers.
;
_category.id 'Bond_annotation'
loop_
_category_key.name
'_Bond_annotation.ID'
'_Bond_annotation.Entry_ID'
'_Bond_annotation.Bond_annotation_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'bond_annotation'
stop_
save_
save__Bond_annotation.ID
_item_description.description
;
Unique identifier for the reported bond annotation.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Bond_annotation.ID' 'Bond_annotation' yes
'_Bond_observed_conformer.Bond_annotation_ID' 'Bond_observed_conformer' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Bond_observed_conformer.Bond_annotation_ID' '_Bond_annotation.ID'
stop_
_item_type.code 'int'
save_
save__Bond_annotation.Type
_item_description.description
;
A commonly used term that describes the chemical nature of the bond.
;
_item.name '_Bond_annotation.Type'
_item.category_id 'Bond_annotation'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'code'
loop_
_item_enumeration.value
_item_enumeration.detail
amide ?
covalent ?
directed ?
disulfide ?
ester ?
ether ?
hydrogen ?
'metal coordination' ?
peptide ?
thioether ?
oxime ?
thioester ?
phosphoester ?
phosphodiester ?
diselenide ?
na ?
stop_
loop_
_item_examples.case
;
disufide
;
stop_
save_
save__Bond_annotation.Value_order
_item_description.description
;
The order of the defined bond.
;
_item.name '_Bond_annotation.Value_order'
_item.category_id 'Bond_annotation'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'code'
loop_
_item_enumeration.value
_item_enumeration.detail
sing 'single bond'
doub 'double bond'
trip 'triple bond'
quad 'quadruple bond'
arom 'aromatic bond'
poly 'polymeric bond'
delo 'delocalized double bond'
pi 'pi bond'
directed 'N ->O'
stop_
loop_
_item_examples.case
;
single
;
stop_
save_
save__Bond_annotation.Selection_method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_Bond_annotation.Selection_method_ID'
_item.category_id 'Bond_annotation'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Bond_annotation.Assembly_atom_ID_1
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Bond_annotation.Assembly_atom_ID_1'
_item.category_id 'Bond_annotation'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Bond_annotation.Entity_assembly_ID_1
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Bond_annotation.Entity_assembly_ID_1'
_item.category_id 'Bond_annotation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Bond_annotation.Entity_ID_1
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Bond_annotation.Entity_ID_1'
_item.category_id 'Bond_annotation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Bond_annotation.Comp_index_ID_1
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Bond_annotation.Comp_index_ID_1'
_item.category_id 'Bond_annotation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Bond_annotation.Seq_ID_1
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Bond_annotation.Seq_ID_1'
_item.category_id 'Bond_annotation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Bond_annotation.Comp_ID_1
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Bond_annotation.Comp_ID_1'
_item.category_id 'Bond_annotation'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Bond_annotation.Atom_ID_1
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Bond_annotation.Atom_ID_1'
_item.category_id 'Bond_annotation'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Bond_annotation.Atom_type_1
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_Bond_annotation.Atom_type_1'
_item.category_id 'Bond_annotation'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Bond_annotation.Atom_isotope_number_1
_item_description.description
;
The mass number for the chemical element defined by the tag '_Atom_type'
or any of its related tags.
;
_item.name '_Bond_annotation.Atom_isotope_number_1'
_item.category_id 'Bond_annotation'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Bond_annotation.Assembly_atom_ID_2
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Bond_annotation.Assembly_atom_ID_2'
_item.category_id 'Bond_annotation'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Bond_annotation.Entity_assembly_ID_2
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Bond_annotation.Entity_assembly_ID_2'
_item.category_id 'Bond_annotation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Bond_annotation.Entity_ID_2
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Bond_annotation.Entity_ID_2'
_item.category_id 'Bond_annotation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Bond_annotation.Comp_index_ID_2
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Bond_annotation.Comp_index_ID_2'
_item.category_id 'Bond_annotation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Bond_annotation.Seq_ID_2
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Bond_annotation.Seq_ID_2'
_item.category_id 'Bond_annotation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Bond_annotation.Comp_ID_2
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Bond_annotation.Comp_ID_2'
_item.category_id 'Bond_annotation'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Bond_annotation.Atom_ID_2
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Bond_annotation.Atom_ID_2'
_item.category_id 'Bond_annotation'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Bond_annotation.Atom_type_2
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_Bond_annotation.Atom_type_2'
_item.category_id 'Bond_annotation'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Bond_annotation.Atom_isotope_number_2
_item_description.description
;
The mass number for the chemical element defined by the tag '_Atom_type'
or any of its related tags.
;
_item.name '_Bond_annotation.Atom_isotope_number_2'
_item.category_id 'Bond_annotation'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Bond_annotation.Details
_item_description.description
;
Text description providing additional information about the reported bond.
;
_item.name '_Bond_annotation.Details'
_item.category_id 'Bond_annotation'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Bond_annotation.Auth_entity_assembly_ID_1
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number.
;
_item.name '_Bond_annotation.Auth_entity_assembly_ID_1'
_item.category_id 'Bond_annotation'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
2
;
stop_
save_
save__Bond_annotation.Auth_seq_ID_1
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Bond_annotation.Auth_seq_ID_1'
_item.category_id 'Bond_annotation'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__Bond_annotation.Auth_comp_ID_1
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Bond_annotation.Auth_comp_ID_1'
_item.category_id 'Bond_annotation'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__Bond_annotation.Auth_atom_ID_1
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Bond_annotation.Auth_atom_ID_1'
_item.category_id 'Bond_annotation'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__Bond_annotation.Auth_entity_assembly_ID_2
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number.
;
_item.name '_Bond_annotation.Auth_entity_assembly_ID_2'
_item.category_id 'Bond_annotation'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
2
;
stop_
save_
save__Bond_annotation.Auth_seq_ID_2
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Bond_annotation.Auth_seq_ID_2'
_item.category_id 'Bond_annotation'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__Bond_annotation.Auth_comp_ID_2
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Bond_annotation.Auth_comp_ID_2'
_item.category_id 'Bond_annotation'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__Bond_annotation.Auth_atom_ID_2
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Bond_annotation.Auth_atom_ID_2'
_item.category_id 'Bond_annotation'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__Bond_annotation.Sf_ID
_item_description.description
;
Pointer to '_Bond_annotation_list.Sf_ID'
;
_item.name '_Bond_annotation.Sf_ID'
_item.category_id 'Bond_annotation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Bond_annotation.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Bond_annotation.Entry_ID'
_item.category_id 'Bond_annotation'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Bond_annotation.Bond_annotation_list_ID
_item_description.description
;
Pointer to '_Bond_annotation_list.ID'
;
_item.name '_Bond_annotation.Bond_annotation_list_ID'
_item.category_id 'Bond_annotation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Bond_observed_conformer
_category.description
;
Items in the bond_observed_conformer define the individual conformer within a family of conformers where the bond characteristics identified are found.
;
_category.id 'Bond_observed_conformer'
loop_
_category_key.name
'_Bond_observed_conformer.Bond_annotation_ID'
'_Bond_observed_conformer.Conformer_family_coord_set_ID'
'_Bond_observed_conformer.Atom_site_model_ID'
'_Bond_observed_conformer.Entry_ID'
'_Bond_observed_conformer.Bond_annotation_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'bond_annotation'
stop_
save_
save__Bond_observed_conformer.Bond_annotation_ID
_item_description.description
;
Pointer to '_Bond_annotation.ID'
;
_item.name '_Bond_observed_conformer.Bond_annotation_ID'
_item.category_id 'Bond_observed_conformer'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Bond_observed_conformer.Conformer_family_coord_set_ID
_item_description.description
;
Pointer to '_Conformer_family_coord_set.ID'
;
_item.name '_Bond_observed_conformer.Conformer_family_coord_set_ID'
_item.category_id 'Bond_observed_conformer'
_item.mandatory_code yes
_item_type.code 'int'
loop_
_item_examples.case
;
10
;
stop_
save_
save__Bond_observed_conformer.Atom_site_model_ID
_item_description.description
;
Pointer to '_Atom_site.Model_ID'
;
_item.name '_Bond_observed_conformer.Atom_site_model_ID'
_item.category_id 'Bond_observed_conformer'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Bond_observed_conformer.Sf_ID
_item_description.description
;
Pointer to '_Bond_annotation_list.Sf_ID'
;
_item.name '_Bond_observed_conformer.Sf_ID'
_item.category_id 'Bond_observed_conformer'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Bond_observed_conformer.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Bond_observed_conformer.Entry_ID'
_item.category_id 'Bond_observed_conformer'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Bond_observed_conformer.Bond_annotation_list_ID
_item_description.description
;
Pointer to '_Bond_annotation_list.ID'
;
_item.name '_Bond_observed_conformer.Bond_annotation_list_ID'
_item.category_id 'Bond_observed_conformer'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Structure_interaction_list
_category.description
;
Items in the structure_interaction_list category provide information about a list of reported structure interaction annotations derived from the analysis of tertiary and/or quaternary structure of a molecular assembly.
;
_category.id 'Structure_interaction_list'
loop_
_category_key.name
'_Structure_interaction_list.Entry_ID'
'_Structure_interaction_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'structure_interactions'
stop_
save_
save__Structure_interaction_list.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_Structure_interaction_list.Sf_category'
_item.category_id 'Structure_interaction_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Structure_interaction_list.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_Structure_interaction_list.Sf_framecode'
_item.category_id 'Structure_interaction_list'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Structure_interaction_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Structure_interaction_list.Entry_ID'
_item.category_id 'Structure_interaction_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Structure_interaction_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Structure_interaction_list.Sf_ID' 'Structure_interaction_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Structure_interaction_list.ID
_item_description.description
;
Unique identifier for the list of reported structure interactions.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Structure_interaction_list.ID' 'Structure_interaction_list' yes
'_Structure_interaction.Structure_interaction_list_ID' 'Structure_interaction' yes
'_Observed_conformer.Structure_interaction_list_ID' 'Observed_conformer' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Structure_interaction.Structure_interaction_list_ID' '_Structure_interaction_list.ID'
'_Observed_conformer.Structure_interaction_list_ID' '_Structure_interaction_list.ID'
stop_
_item_type.code 'int'
save_
save__Structure_interaction_list.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Structure_interaction_list.Name'
_item.category_id 'Structure_interaction_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Structure_interaction_list.Details
_item_description.description
;
Text description providing additional information about the reported list
of structure interactions.
;
_item.name '_Structure_interaction_list.Details'
_item.category_id 'Structure_interaction_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save_Structure_interaction
_category.description
;
Items in the structure_interaction category define the types and locations of structural interactions identified in the reported conformers.
;
_category.id 'Structure_interaction'
loop_
_category_key.name
'_Structure_interaction.ID'
'_Structure_interaction.Entry_ID'
'_Structure_interaction.Structure_interaction_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'structure_interactions'
stop_
save_
save__Structure_interaction.ID
_item_description.description
;
Unique identifier for the reported structural interaction.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Structure_interaction.ID' 'Structure_interaction' yes
'_Observed_conformer.Structure_interaction_ID' 'Observed_conformer' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Observed_conformer.Structure_interaction_ID' '_Structure_interaction.ID'
stop_
_item_type.code 'int'
save_
save__Structure_interaction.Type
_item_description.description
;
A code defining the type of interaction observed.
;
_item.name '_Structure_interaction.Type'
_item.category_id 'Structure_interaction'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Structure_interaction.Selection_method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_Structure_interaction.Selection_method_ID'
_item.category_id 'Structure_interaction'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Structure_interaction.Assembly_atom_ID_1
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Structure_interaction.Assembly_atom_ID_1'
_item.category_id 'Structure_interaction'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Structure_interaction.Entity_assembly_ID_1
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Structure_interaction.Entity_assembly_ID_1'
_item.category_id 'Structure_interaction'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Structure_interaction.Entity_ID_1
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Structure_interaction.Entity_ID_1'
_item.category_id 'Structure_interaction'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Structure_interaction.Comp_index_ID_1
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Structure_interaction.Comp_index_ID_1'
_item.category_id 'Structure_interaction'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Structure_interaction.Seq_ID_1
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Structure_interaction.Seq_ID_1'
_item.category_id 'Structure_interaction'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Structure_interaction.Comp_ID_1
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Structure_interaction.Comp_ID_1'
_item.category_id 'Structure_interaction'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Structure_interaction.Atom_ID_1
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Structure_interaction.Atom_ID_1'
_item.category_id 'Structure_interaction'
_item.mandatory_code no
_item_type.code 'atcode'
save_
save__Structure_interaction.Atom_type_1
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_Structure_interaction.Atom_type_1'
_item.category_id 'Structure_interaction'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Structure_interaction.Assembly_atom_ID_2
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Structure_interaction.Assembly_atom_ID_2'
_item.category_id 'Structure_interaction'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Structure_interaction.Entity_assembly_ID_2
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Structure_interaction.Entity_assembly_ID_2'
_item.category_id 'Structure_interaction'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Structure_interaction.Entity_ID_2
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Structure_interaction.Entity_ID_2'
_item.category_id 'Structure_interaction'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Structure_interaction.Comp_index_ID_2
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Structure_interaction.Comp_index_ID_2'
_item.category_id 'Structure_interaction'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Structure_interaction.Seq_ID_2
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Structure_interaction.Seq_ID_2'
_item.category_id 'Structure_interaction'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Structure_interaction.Comp_ID_2
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Structure_interaction.Comp_ID_2'
_item.category_id 'Structure_interaction'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Structure_interaction.Atom_ID_2
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Structure_interaction.Atom_ID_2'
_item.category_id 'Structure_interaction'
_item.mandatory_code no
_item_type.code 'atcode'
save_
save__Structure_interaction.Atom_type_2
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_Structure_interaction.Atom_type_2'
_item.category_id 'Structure_interaction'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Structure_interaction.Details
_item_description.description
;
Text description providing additional information about the reported structure
interaction.
;
_item.name '_Structure_interaction.Details'
_item.category_id 'Structure_interaction'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Structure_interaction.Auth_entity_assembly_ID_1
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number.
;
_item.name '_Structure_interaction.Auth_entity_assembly_ID_1'
_item.category_id 'Structure_interaction'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
2
;
stop_
save_
save__Structure_interaction.Auth_seq_ID_1
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Structure_interaction.Auth_seq_ID_1'
_item.category_id 'Structure_interaction'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__Structure_interaction.Auth_comp_ID_1
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Structure_interaction.Auth_comp_ID_1'
_item.category_id 'Structure_interaction'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__Structure_interaction.Auth_atom_ID_1
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Structure_interaction.Auth_atom_ID_1'
_item.category_id 'Structure_interaction'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__Structure_interaction.Auth_entity_assembly_ID_2
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number.
;
_item.name '_Structure_interaction.Auth_entity_assembly_ID_2'
_item.category_id 'Structure_interaction'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
2
;
stop_
save_
save__Structure_interaction.Auth_seq_ID_2
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Structure_interaction.Auth_seq_ID_2'
_item.category_id 'Structure_interaction'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__Structure_interaction.Auth_comp_ID_2
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Structure_interaction.Auth_comp_ID_2'
_item.category_id 'Structure_interaction'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__Structure_interaction.Auth_atom_ID_2
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Structure_interaction.Auth_atom_ID_2'
_item.category_id 'Structure_interaction'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__Structure_interaction.Sf_ID
_item_description.description
;
Pointer to '_Structure_interaction_list.Sf_ID'
;
_item.name '_Structure_interaction.Sf_ID'
_item.category_id 'Structure_interaction'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Structure_interaction.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Structure_interaction.Entry_ID'
_item.category_id 'Structure_interaction'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Structure_interaction.Structure_interaction_list_ID
_item_description.description
;
Pointer to '_Structure_interaction_list.ID'
;
_item.name '_Structure_interaction.Structure_interaction_list_ID'
_item.category_id 'Structure_interaction'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Observed_conformer
_category.description
;
Items in the observed_conformer category define the individual conformer(s) where the reported interactions are observed.
;
_category.id 'Observed_conformer'
loop_
_category_key.name
'_Observed_conformer.Structure_interaction_ID'
'_Observed_conformer.Conformer_family_coord_set_ID'
'_Observed_conformer.Atom_site_model_ID'
'_Observed_conformer.Entry_ID'
'_Observed_conformer.Structure_interaction_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'structure_interactions'
stop_
save_
save__Observed_conformer.Structure_interaction_ID
_item_description.description
;
Pointer to '_Structure_interaction.ID'
;
_item.name '_Observed_conformer.Structure_interaction_ID'
_item.category_id 'Observed_conformer'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Observed_conformer.Conformer_family_coord_set_ID
_item_description.description
;
Pointer to '_Conformer_family_coord_set.ID'
;
_item.name '_Observed_conformer.Conformer_family_coord_set_ID'
_item.category_id 'Observed_conformer'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Observed_conformer.Atom_site_model_ID
_item_description.description
;
Pointer to '_Atom_site.Model_ID'
;
_item.name '_Observed_conformer.Atom_site_model_ID'
_item.category_id 'Observed_conformer'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Observed_conformer.Sf_ID
_item_description.description
;
Pointer to '_Structure_interaction_list.Sf_ID'
;
_item.name '_Observed_conformer.Sf_ID'
_item.category_id 'Observed_conformer'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Observed_conformer.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Observed_conformer.Entry_ID'
_item.category_id 'Observed_conformer'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Observed_conformer.Structure_interaction_list_ID
_item_description.description
;
Pointer to '_Structure_interaction_list.ID'
;
_item.name '_Observed_conformer.Structure_interaction_list_ID'
_item.category_id 'Observed_conformer'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Other_struct_feature_list
_category.description
;
Items in the other_struct_feature_list category provide information about a list of reported structure features for a molecular assembly.
;
_category.id 'Other_struct_feature_list'
loop_
_category_key.name
'_Other_struct_feature_list.Entry_ID'
'_Other_struct_feature_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'other_struct_features'
stop_
save_
save__Other_struct_feature_list.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_Other_struct_feature_list.Sf_category'
_item.category_id 'Other_struct_feature_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Other_struct_feature_list.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_Other_struct_feature_list.Sf_framecode'
_item.category_id 'Other_struct_feature_list'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Other_struct_feature_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Other_struct_feature_list.Entry_ID'
_item.category_id 'Other_struct_feature_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Other_struct_feature_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Other_struct_feature_list.Sf_ID' 'Other_struct_feature_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Other_struct_feature_list.ID
_item_description.description
;
Unique identifier for the reported list of structure features.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Other_struct_feature_list.ID' 'Other_struct_feature_list' yes
'_Other_struct_feature.Other_struct_feature_list_ID' 'Other_struct_feature' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Other_struct_feature.Other_struct_feature_list_ID' '_Other_struct_feature_list.ID'
stop_
_item_type.code 'int'
save_
save__Other_struct_feature_list.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Other_struct_feature_list.Name'
_item.category_id 'Other_struct_feature_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Other_struct_feature_list.Struct_feature_name
_item_description.description
;
Author defined name for the reported structural feature.
;
_item.name '_Other_struct_feature_list.Struct_feature_name'
_item.category_id 'Other_struct_feature_list'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Other_struct_feature_list.Struct_feature_definition
_item_description.description
;
Author provided definition for the reported structural feature.
;
_item.name '_Other_struct_feature_list.Struct_feature_definition'
_item.category_id 'Other_struct_feature_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Other_struct_feature_list.Details
_item_description.description
;
Text description providing additional information about the reported structure
feature.
;
_item.name '_Other_struct_feature_list.Details'
_item.category_id 'Other_struct_feature_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Other_struct_feature_list.Selection_method
_item_description.description
;
Method used to identify and define this structure element
;
_item.name '_Other_struct_feature_list.Selection_method'
_item.category_id 'Other_struct_feature_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save_Other_struct_feature
_category.description
;
Items in the other_struct_feature category define the type of structure feature described and its location in the three-dimensional structure reported.
;
_category.id 'Other_struct_feature'
loop_
_category_key.name
'_Other_struct_feature.ID'
'_Other_struct_feature.Entry_ID'
'_Other_struct_feature.Other_struct_feature_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'other_struct_features'
stop_
save_
save__Other_struct_feature.ID
_item_description.description
;
Unique identifier for the reported structure feature.
;
_item.name '_Other_struct_feature.ID'
_item.category_id 'Other_struct_feature'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Other_struct_feature.Entity_assembly_ID
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Other_struct_feature.Entity_assembly_ID'
_item.category_id 'Other_struct_feature'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Other_struct_feature.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Other_struct_feature.Entity_ID'
_item.category_id 'Other_struct_feature'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Other_struct_feature.Seq_ID
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Other_struct_feature.Seq_ID'
_item.category_id 'Other_struct_feature'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Other_struct_feature.Auth_seq_ID
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Other_struct_feature.Auth_seq_ID'
_item.category_id 'Other_struct_feature'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__Other_struct_feature.Code
_item_description.description
;
Code used to define the type of structure feature.
;
_item.name '_Other_struct_feature.Code'
_item.category_id 'Other_struct_feature'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Other_struct_feature.Sf_ID
_item_description.description
;
Pointer to '_Other_struct_feature_list.Sf_ID'
;
_item.name '_Other_struct_feature.Sf_ID'
_item.category_id 'Other_struct_feature'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Other_struct_feature.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Other_struct_feature.Entry_ID'
_item.category_id 'Other_struct_feature'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Other_struct_feature.Other_struct_feature_list_ID
_item_description.description
;
Pointer to '_Other_struct_feature_list.ID'
;
_item.name '_Other_struct_feature.Other_struct_feature_list_ID'
_item.category_id 'Other_struct_feature'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Tensor_list
_category.description
;
NOT AVAILABLE
;
_category.id 'Tensor_list'
loop_
_category_key.name
'_Tensor_list.Entry_ID'
'_Tensor_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'tensor'
stop_
save_
save__Tensor_list.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_Tensor_list.Sf_category'
_item.category_id 'Tensor_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Tensor_list.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_Tensor_list.Sf_framecode'
_item.category_id 'Tensor_list'
_item.mandatory_code no
_item_type.code 'framecode'
_item_default.value 'Tensor_data_1'
save_
save__Tensor_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Tensor_list.Entry_ID'
_item.category_id 'Tensor_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Tensor_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Tensor_list.Sf_ID' 'Tensor_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Tensor_list.ID
_item_description.description
;
Unique identifier for the list of chemical shift tensors.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Tensor_list.ID' 'Tensor_list' yes
'_Theoretical_chem_shift_list.Tensor_list_ID' 'Theoretical_chem_shift_list' yes
'_Tensor.Tensor_list_ID' 'Tensor' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Theoretical_chem_shift_list.Tensor_list_ID' '_Tensor_list.ID'
'_Tensor.Tensor_list_ID' '_Tensor_list.ID'
stop_
_item_type.code 'int'
save_
save__Tensor_list.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Tensor_list.Name'
_item.category_id 'Tensor_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Tensor_list.Data_file_name
_item_description.description
;
Name of the auxiliary file containing tensor data.
;
_item.name '_Tensor_list.Data_file_name'
_item.category_id 'Tensor_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Tensor_list.Tensor_type
_item_description.description
;
The type of tensor data reported.
;
_item.name '_Tensor_list.Tensor_type'
_item.category_id 'Tensor_list'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag yes
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
diffusion ?
CS ?
shielding ?
alignment ?
stop_
save_
save__Tensor_list.Tensor_shape
_item_description.description
;
The shape of the tensor.
;
_item.name '_Tensor_list.Tensor_shape'
_item.category_id 'Tensor_list'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag yes
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
sphere ?
spheroid ?
'oblate spheroid' ?
'prolate spheroid' ?
ellipsoid ?
stop_
save_
save__Tensor_list.Matrix_val_units
_item_description.description
;
The units for the matrix values.
;
_item.name '_Tensor_list.Matrix_val_units'
_item.category_id 'Tensor_list'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag yes
_item_type.code 'code'
loop_
_item_enumeration.value
_item_enumeration.detail
s-1 ?
stop_
save_
save__Tensor_list.Isotropic_val_type
_item_description.description
;
The type of isotropic value reported.
;
_item.name '_Tensor_list.Isotropic_val_type'
_item.category_id 'Tensor_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Tensor_list.Angle_units
_item_description.description
;
The units for the reported angle.
;
_item.name '_Tensor_list.Angle_units'
_item.category_id 'Tensor_list'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Tensor_list.Isotropic_val_formula
_item_description.description
;
The formula for the isotropic value.
;
_item.name '_Tensor_list.Isotropic_val_formula'
_item.category_id 'Tensor_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Tensor_list.Anisotropic_val_formula
_item_description.description
;
The formula for the anisotropic value.
;
_item.name '_Tensor_list.Anisotropic_val_formula'
_item.category_id 'Tensor_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Tensor_list.Rhombic_val_formula
_item_description.description
;
The formula for the rhombic value.
;
_item.name '_Tensor_list.Rhombic_val_formula'
_item.category_id 'Tensor_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Tensor_list.Euler_angle_type
_item_description.description
;
The type of Euler angle reported.
;
_item.name '_Tensor_list.Euler_angle_type'
_item.category_id 'Tensor_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Tensor_list.Details
_item_description.description
;
Text providing additional information regarding the chemical shift tensor
list and its derivation.
;
_item.name '_Tensor_list.Details'
_item.category_id 'Tensor_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save_Tensor
_category.description
;
NOT AVAILABLE
;
_category.id 'Tensor'
loop_
_category_key.name
'_Tensor.ID'
'_Tensor.Entry_ID'
'_Tensor.Tensor_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'tensor'
stop_
save_
save__Tensor.ID
_item_description.description
;
Unique identifier for the tensor.
;
_item.name '_Tensor.ID'
_item.category_id 'Tensor'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Tensor.Interatomic_distance_list_ID
_item_description.description
;
Pointer to '_Interatomic_dist.Interatomic_distance_list_ID'
;
_item.name '_Tensor.Interatomic_distance_list_ID'
_item.category_id 'Tensor'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Tensor.Interatomic_dist_set_ID
_item_description.description
;
Pointer to '_Interatomic_dist.Set_ID'
;
_item.name '_Tensor.Interatomic_dist_set_ID'
_item.category_id 'Tensor'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Tensor.Calc_type_ID
_item_description.description
;
Pointer to '_Chem_shifts_calc_type.ID'
;
_item.name '_Tensor.Calc_type_ID'
_item.category_id 'Tensor'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Tensor.Assembly_atom_ID
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Tensor.Assembly_atom_ID'
_item.category_id 'Tensor'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Tensor.Entity_assembly_ID
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Tensor.Entity_assembly_ID'
_item.category_id 'Tensor'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Tensor.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Tensor.Entity_ID'
_item.category_id 'Tensor'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Tensor.Comp_index_ID
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Tensor.Comp_index_ID'
_item.category_id 'Tensor'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Tensor.Seq_ID
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Tensor.Seq_ID'
_item.category_id 'Tensor'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Tensor.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Tensor.Comp_ID'
_item.category_id 'Tensor'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Tensor.Atom_ID
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Tensor.Atom_ID'
_item.category_id 'Tensor'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Tensor.Atom_type
_item_description.description
;
The value for this tag is a standard IUPAC abbreviation for an element
(i.e., H, C, P, etc).
;
_item.name '_Tensor.Atom_type'
_item.category_id 'Tensor'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Tensor.Atom_isotope_number
_item_description.description
;
The mass number for the chemical element defined by the tag '_Atom_type'
or any of its related tags.
;
_item.name '_Tensor.Atom_isotope_number'
_item.category_id 'Tensor'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Tensor.Axial_sym_axis_polar_angle
_item_description.description
;
?
;
_item.name '_Tensor.Axial_sym_axis_polar_angle'
_item.category_id 'Tensor'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Tensor.Axial_sym_axis_aximuthal_angle
_item_description.description
;
?
;
_item.name '_Tensor.Axial_sym_axis_aximuthal_angle'
_item.category_id 'Tensor'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Tensor.Isotropic_val
_item_description.description
;
?
;
_item.name '_Tensor.Isotropic_val'
_item.category_id 'Tensor'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Tensor.Anisotropic_val
_item_description.description
;
?
;
_item.name '_Tensor.Anisotropic_val'
_item.category_id 'Tensor'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Tensor.Rhombic_val
_item_description.description
;
?
;
_item.name '_Tensor.Rhombic_val'
_item.category_id 'Tensor'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Tensor.Euler_angle_alpha
_item_description.description
;
?
;
_item.name '_Tensor.Euler_angle_alpha'
_item.category_id 'Tensor'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Tensor.Euler_angle_beta
_item_description.description
;
?
;
_item.name '_Tensor.Euler_angle_beta'
_item.category_id 'Tensor'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Tensor.Euler_angle_gamma
_item_description.description
;
?
;
_item.name '_Tensor.Euler_angle_gamma'
_item.category_id 'Tensor'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Tensor.Isotropic_comp_1_1_val
_item_description.description
;
By the standard convention, the value of the 1_1 element of the isotropic
component of the chemical shielding tensor.
;
_item.name '_Tensor.Isotropic_comp_1_1_val'
_item.category_id 'Tensor'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Tensor.Isotropic_comp_2_2_val
_item_description.description
;
By the standard convention, the value of the 2_2 element of the isotropic
component of the chemical shielding tensor.
;
_item.name '_Tensor.Isotropic_comp_2_2_val'
_item.category_id 'Tensor'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Tensor.Isotropic_comp_3_3_val
_item_description.description
;
By the standard convention, the value of the 3_3 element of the isotropic
component of the chemical shielding tensor.
;
_item.name '_Tensor.Isotropic_comp_3_3_val'
_item.category_id 'Tensor'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Tensor.Anti_sym_comp_1_2_val
_item_description.description
;
The value for the 1_2 element of the anti-symmetric component of the chemical
shielding tensor.
;
_item.name '_Tensor.Anti_sym_comp_1_2_val'
_item.category_id 'Tensor'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Tensor.Anti_sym_comp_1_3_val
_item_description.description
;
The value for the 1_3 element of the anti-symmetric component of the chemical
shielding tensor.
;
_item.name '_Tensor.Anti_sym_comp_1_3_val'
_item.category_id 'Tensor'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Tensor.Anti_sym_comp_2_3_val
_item_description.description
;
The value for the 2_3 element of the anti-symmetric component of the chemical
shielding tensor.
;
_item.name '_Tensor.Anti_sym_comp_2_3_val'
_item.category_id 'Tensor'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Tensor.Sym_traceless_comp_1_1_val
_item_description.description
;
The value for the 1_1 element of the symmetric traceless component of the
chemical shielding tensor.
;
_item.name '_Tensor.Sym_traceless_comp_1_1_val'
_item.category_id 'Tensor'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Tensor.Sym_traceless_comp_1_2_val
_item_description.description
;
The value for the 1_2 element of the symmetric traceless component of the
chemical shielding tensor.
;
_item.name '_Tensor.Sym_traceless_comp_1_2_val'
_item.category_id 'Tensor'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Tensor.Sym_traceless_comp_1_3_val
_item_description.description
;
The value for the 1_3 element of the symmetric traceless component of the
chemical shielding tensor.
;
_item.name '_Tensor.Sym_traceless_comp_1_3_val'
_item.category_id 'Tensor'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Tensor.Sym_traceless_comp_2_2_val
_item_description.description
;
The value for the 2_2 element of the symmetric traceless component of the
chemical shielding tensor.
;
_item.name '_Tensor.Sym_traceless_comp_2_2_val'
_item.category_id 'Tensor'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Tensor.Sym_traceless_comp_2_3_val
_item_description.description
;
The value for the 2_3 element of the symmetric traceless component of the
chemical shielding tensor.
;
_item.name '_Tensor.Sym_traceless_comp_2_3_val'
_item.category_id 'Tensor'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Tensor.Reduceable_matrix_1_1_val
_item_description.description
;
The value for the 1_1 element of the reduceable chemical shielding tensor.
;
_item.name '_Tensor.Reduceable_matrix_1_1_val'
_item.category_id 'Tensor'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Tensor.Reduceable_matrix_1_2_val
_item_description.description
;
The value for the 1_2 element of the reduceable chemical shielding tensor.
;
_item.name '_Tensor.Reduceable_matrix_1_2_val'
_item.category_id 'Tensor'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Tensor.Reduceable_matrix_1_3_val
_item_description.description
;
The value for the 1_3 element of the reduceable chemical shielding tensor.
;
_item.name '_Tensor.Reduceable_matrix_1_3_val'
_item.category_id 'Tensor'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Tensor.Reduceable_matrix_2_1_val
_item_description.description
;
The value for the 2_1 element of the reduceable chemical shielding tensor.
;
_item.name '_Tensor.Reduceable_matrix_2_1_val'
_item.category_id 'Tensor'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Tensor.Reduceable_matrix_2_2_val
_item_description.description
;
The value for the 2_2 element of the reduceable chemical shielding tensor.
;
_item.name '_Tensor.Reduceable_matrix_2_2_val'
_item.category_id 'Tensor'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Tensor.Reduceable_matrix_2_3_val
_item_description.description
;
The value for the 2_3 element of the reduceable chemical shielding tensor.
;
_item.name '_Tensor.Reduceable_matrix_2_3_val'
_item.category_id 'Tensor'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Tensor.Reduceable_matrix_3_1_val
_item_description.description
;
The value for the 3_1 element of the reduceable chemical shielding tensor.
;
_item.name '_Tensor.Reduceable_matrix_3_1_val'
_item.category_id 'Tensor'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Tensor.Reduceable_matrix_3_2_val
_item_description.description
;
The value for the 3_2 element of the reduceable chemical shielding tensor.
;
_item.name '_Tensor.Reduceable_matrix_3_2_val'
_item.category_id 'Tensor'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Tensor.Reduceable_matrix_3_3_val
_item_description.description
;
The value for the 3_3 element of the reduceable chemical shielding tensor.
;
_item.name '_Tensor.Reduceable_matrix_3_3_val'
_item.category_id 'Tensor'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Tensor.Auth_entity_assembly_ID
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not
need to correspond to the value for Entity_assembly_ID.
;
_item.name '_Tensor.Auth_entity_assembly_ID'
_item.category_id 'Tensor'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Tensor.Auth_seq_ID
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Tensor.Auth_seq_ID'
_item.category_id 'Tensor'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__Tensor.Auth_comp_ID
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Tensor.Auth_comp_ID'
_item.category_id 'Tensor'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__Tensor.Auth_atom_ID
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Tensor.Auth_atom_ID'
_item.category_id 'Tensor'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__Tensor.Sf_ID
_item_description.description
;
Pointer to '_Tensor_list.Sf_ID'
;
_item.name '_Tensor.Sf_ID'
_item.category_id 'Tensor'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Tensor.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Tensor.Entry_ID'
_item.category_id 'Tensor'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Tensor.Tensor_list_ID
_item_description.description
;
Pointer to '_Tensor_list.ID'
;
_item.name '_Tensor.Tensor_list_ID'
_item.category_id 'Tensor'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Interatomic_distance_list
_category.description
;
NOT AVAILABLE
;
_category.id 'Interatomic_distance_list'
loop_
_category_key.name
'_Interatomic_distance_list.Entry_ID'
'_Interatomic_distance_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'interatomic_distance'
stop_
save_
save__Interatomic_distance_list.Sf_category
_item_description.description
;
?
;
_item.name '_Interatomic_distance_list.Sf_category'
_item.category_id 'Interatomic_distance_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Interatomic_distance_list.Sf_framecode
_item_description.description
;
?
;
_item.name '_Interatomic_distance_list.Sf_framecode'
_item.category_id 'Interatomic_distance_list'
_item.mandatory_code no
_item_type.code 'framecode'
_item_default.value 'Interatomic_distance_data_1'
loop_
_item_examples.case
;
Interatomic distance list 1
;
stop_
save_
save__Interatomic_distance_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Interatomic_distance_list.Entry_ID'
_item.category_id 'Interatomic_distance_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Interatomic_distance_list.Sf_ID
_item_description.description
;
?
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Interatomic_distance_list.Sf_ID' 'Interatomic_distance_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Interatomic_distance_list.ID
_item_description.description
;
?
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Interatomic_distance_list.ID' 'Interatomic_distance_list' yes
'_Interatomic_dist.Interatomic_distance_list_ID' 'Interatomic_dist' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Interatomic_dist.Interatomic_distance_list_ID' '_Interatomic_distance_list.ID'
stop_
_item_type.code 'int'
save_
save__Interatomic_distance_list.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Interatomic_distance_list.Name'
_item.category_id 'Interatomic_distance_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Interatomic_distance_list.Data_file_name
_item_description.description
;
Name of the file containing interatomic distance data.
;
_item.name '_Interatomic_distance_list.Data_file_name'
_item.category_id 'Interatomic_distance_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Interatomic_distance_list.Details
_item_description.description
;
?
;
_item.name '_Interatomic_distance_list.Details'
_item.category_id 'Interatomic_distance_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Interatomic_distance_list.Text_data_format
_item_description.description
;
?
;
_item.name '_Interatomic_distance_list.Text_data_format'
_item.category_id 'Interatomic_distance_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Interatomic_distance_list.Text_data
_item_description.description
;
?
;
_item.name '_Interatomic_distance_list.Text_data'
_item.category_id 'Interatomic_distance_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save_Interatomic_dist
_category.description
;
NOT AVAILABLE
;
_category.id 'Interatomic_dist'
loop_
_category_key.name
'_Interatomic_dist.ID'
'_Interatomic_dist.Entry_ID'
'_Interatomic_dist.Interatomic_distance_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'interatomic_distance'
stop_
save_
save__Interatomic_dist.ID
_item_description.description
;
?
;
_item.name '_Interatomic_dist.ID'
_item.category_id 'Interatomic_dist'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Interatomic_dist.Set_ID
_item_description.description
;
?
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Interatomic_dist.Set_ID' 'Interatomic_dist' yes
'_Tensor.Interatomic_dist_set_ID' 'Tensor' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Tensor.Interatomic_dist_set_ID' '_Interatomic_dist.Set_ID'
stop_
_item_type.code 'int'
save_
save__Interatomic_dist.Assembly_atom_ID_1
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Interatomic_dist.Assembly_atom_ID_1'
_item.category_id 'Interatomic_dist'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Interatomic_dist.Entity_assembly_ID_1
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Interatomic_dist.Entity_assembly_ID_1'
_item.category_id 'Interatomic_dist'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Interatomic_dist.Entity_ID_1
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Interatomic_dist.Entity_ID_1'
_item.category_id 'Interatomic_dist'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Interatomic_dist.Comp_index_ID_1
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Interatomic_dist.Comp_index_ID_1'
_item.category_id 'Interatomic_dist'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Interatomic_dist.Seq_ID_1
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Interatomic_dist.Seq_ID_1'
_item.category_id 'Interatomic_dist'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Interatomic_dist.Comp_ID_1
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Interatomic_dist.Comp_ID_1'
_item.category_id 'Interatomic_dist'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Interatomic_dist.Atom_ID_1
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Interatomic_dist.Atom_ID_1'
_item.category_id 'Interatomic_dist'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Interatomic_dist.Atom_type_1
_item_description.description
;
The value for this tag is a standard IUPAC abbreviation for an element
(i.e., H, C, P, etc).
;
_item.name '_Interatomic_dist.Atom_type_1'
_item.category_id 'Interatomic_dist'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Interatomic_dist.Assembly_atom_ID_2
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Interatomic_dist.Assembly_atom_ID_2'
_item.category_id 'Interatomic_dist'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Interatomic_dist.Entity_assembly_ID_2
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Interatomic_dist.Entity_assembly_ID_2'
_item.category_id 'Interatomic_dist'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Interatomic_dist.Entity_ID_2
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Interatomic_dist.Entity_ID_2'
_item.category_id 'Interatomic_dist'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Interatomic_dist.Comp_index_ID_2
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Interatomic_dist.Comp_index_ID_2'
_item.category_id 'Interatomic_dist'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Interatomic_dist.Seq_ID_2
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Interatomic_dist.Seq_ID_2'
_item.category_id 'Interatomic_dist'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Interatomic_dist.Comp_ID_2
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Interatomic_dist.Comp_ID_2'
_item.category_id 'Interatomic_dist'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Interatomic_dist.Atom_ID_2
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Interatomic_dist.Atom_ID_2'
_item.category_id 'Interatomic_dist'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Interatomic_dist.Atom_type_2
_item_description.description
;
The value for this tag is a standard IUPAC abbreviation for an element
(i.e., H, C, P, etc).
;
_item.name '_Interatomic_dist.Atom_type_2'
_item.category_id 'Interatomic_dist'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Interatomic_dist.Val
_item_description.description
;
?
;
_item.name '_Interatomic_dist.Val'
_item.category_id 'Interatomic_dist'
_item.mandatory_code yes
_item_type.code 'float'
save_
save__Interatomic_dist.Auth_asym_ID_1
_item_description.description
;
An alternative identifier for Asym_ID that may be provided by an author
in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not need to correspond
to the value f
;
_item.name '_Interatomic_dist.Auth_asym_ID_1'
_item.category_id 'Interatomic_dist'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Interatomic_dist.Auth_entity_assembly_ID_1
_item_description.description
;
?
;
_item.name '_Interatomic_dist.Auth_entity_assembly_ID_1'
_item.category_id 'Interatomic_dist'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Interatomic_dist.Auth_seq_ID_1
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Interatomic_dist.Auth_seq_ID_1'
_item.category_id 'Interatomic_dist'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Interatomic_dist.Auth_comp_ID_1
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Interatomic_dist.Auth_comp_ID_1'
_item.category_id 'Interatomic_dist'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Interatomic_dist.Auth_atom_ID_1
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Interatomic_dist.Auth_atom_ID_1'
_item.category_id 'Interatomic_dist'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Interatomic_dist.Auth_asym_ID_2
_item_description.description
;
An alternative identifier for Asym_ID that may be provided by an author
in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not need to correspond
to the value f
;
_item.name '_Interatomic_dist.Auth_asym_ID_2'
_item.category_id 'Interatomic_dist'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Interatomic_dist.Auth_entity_assembly_ID_2
_item_description.description
;
?
;
_item.name '_Interatomic_dist.Auth_entity_assembly_ID_2'
_item.category_id 'Interatomic_dist'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Interatomic_dist.Auth_seq_ID_2
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Interatomic_dist.Auth_seq_ID_2'
_item.category_id 'Interatomic_dist'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Interatomic_dist.Auth_comp_ID_2
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Interatomic_dist.Auth_comp_ID_2'
_item.category_id 'Interatomic_dist'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Interatomic_dist.Auth_atom_ID_2
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Interatomic_dist.Auth_atom_ID_2'
_item.category_id 'Interatomic_dist'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Interatomic_dist.Sf_ID
_item_description.description
;
Pointer to '_Interatomic_distance_list.Sf_ID'
;
_item.name '_Interatomic_dist.Sf_ID'
_item.category_id 'Interatomic_dist'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Interatomic_dist.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Interatomic_dist.Entry_ID'
_item.category_id 'Interatomic_dist'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Interatomic_dist.Interatomic_distance_list_ID
_item_description.description
;
Pointer to '_Interatomic_distance_list.ID'
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Interatomic_dist.Interatomic_distance_list_ID' 'Interatomic_dist' yes
'_Tensor.Interatomic_distance_list_ID' 'Tensor' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Tensor.Interatomic_distance_list_ID' '_Interatomic_dist.Interatomic_distance_list_ID'
stop_
_item_type.code 'int'
save_
save_Gen_dist_constraint_list
_category.description
;
NOT AVAILABLE
;
_category.id 'Gen_dist_constraint_list'
loop_
_category_key.name
'_Gen_dist_constraint_list.Entry_ID'
'_Gen_dist_constraint_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'general_distance_constraints'
stop_
save_
save__Gen_dist_constraint_list.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_Gen_dist_constraint_list.Sf_category'
_item.category_id 'Gen_dist_constraint_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Gen_dist_constraint_list.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_Gen_dist_constraint_list.Sf_framecode'
_item.category_id 'Gen_dist_constraint_list'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Gen_dist_constraint_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Gen_dist_constraint_list.Entry_ID'
_item.category_id 'Gen_dist_constraint_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Gen_dist_constraint_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Gen_dist_constraint_list.Sf_ID' 'Gen_dist_constraint_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Gen_dist_constraint_list.ID
_item_description.description
;
Unique identifier for the list of reported distance constraints.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Gen_dist_constraint_list.ID' 'Gen_dist_constraint_list' yes
'_Gen_dist_constraint_expt.Gen_dist_constraint_list_ID' 'Gen_dist_constraint_expt' yes
'_Gen_dist_constraint_software.Gen_dist_constraint_list_ID' 'Gen_dist_constraint_software' yes
'_Gen_dist_constraint_software_param.Gen_dist_constraint_list_ID' 'Gen_dist_constraint_software_param' yes
'_Gen_dist_constraint.Gen_dist_constraint_list_ID' 'Gen_dist_constraint' yes
'_Gen_dist_constraint_comment_org.Gen_dist_constraint_list_ID' 'Gen_dist_constraint_comment_org' yes
'_Gen_dist_constraint_parse_err.Gen_dist_constraint_list_ID' 'Gen_dist_constraint_parse_err' yes
'_Gen_dist_constraint_parse_file.Gen_dist_constraint_list_ID' 'Gen_dist_constraint_parse_file' yes
'_Gen_dist_constraint_conv_err.Gen_dist_constraint_list_ID' 'Gen_dist_constraint_conv_err' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Gen_dist_constraint_expt.Gen_dist_constraint_list_ID' '_Gen_dist_constraint_list.ID'
'_Gen_dist_constraint_software.Gen_dist_constraint_list_ID' '_Gen_dist_constraint_list.ID'
'_Gen_dist_constraint_software_param.Gen_dist_constraint_list_ID' '_Gen_dist_constraint_list.ID'
'_Gen_dist_constraint.Gen_dist_constraint_list_ID' '_Gen_dist_constraint_list.ID'
'_Gen_dist_constraint_comment_org.Gen_dist_constraint_list_ID' '_Gen_dist_constraint_list.ID'
'_Gen_dist_constraint_parse_err.Gen_dist_constraint_list_ID' '_Gen_dist_constraint_list.ID'
'_Gen_dist_constraint_parse_file.Gen_dist_constraint_list_ID' '_Gen_dist_constraint_list.ID'
'_Gen_dist_constraint_conv_err.Gen_dist_constraint_list_ID' '_Gen_dist_constraint_list.ID'
stop_
_item_type.code 'int'
save_
save__Gen_dist_constraint_list.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Gen_dist_constraint_list.Name'
_item.category_id 'Gen_dist_constraint_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Gen_dist_constraint_list.Data_file_name
_item_description.description
;
Name of the uploaded file that contains the distance constraint data.
;
_item.name '_Gen_dist_constraint_list.Data_file_name'
_item.category_id 'Gen_dist_constraint_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Gen_dist_constraint_list.Constraint_type
_item_description.description
;
The type of reported distance constraint.
;
_item.name '_Gen_dist_constraint_list.Constraint_type'
_item.category_id 'Gen_dist_constraint_list'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
NOE 'Distance constraints determined from NOE experiments'
'NOE build-up' 'Distance constraints determined from a series of NOE experiments with different mixing times'
'NOE not seen' 'Distance constraints supplied when an expected NOE was not observed'
ROE 'Distance constraints determined from ROE experiments'
'ROE build-up' 'Distance constraints determine from a series of ROE experiments with different mixing times'
'hydrogen bond' 'Hydrogen bond distance constraints'
'disulfide bond' 'Disulfide bond distance constraints'
'paramagnetic relaxation' 'Distance constraints determined from paramagnetic relaxation studies'
symmetry 'Distance constraint enforces symmetry - for example to enforce symmetry between monomers in a multimer'
'general distance' 'Specific distance constraint is not known'
stop_
loop_
_item_examples.case
;
NOE
;
stop_
save_
save__Gen_dist_constraint_list.Constraint_file_ID
_item_description.description
;
Pointer to '_Constraint_file.ID'
;
_item.name '_Gen_dist_constraint_list.Constraint_file_ID'
_item.category_id 'Gen_dist_constraint_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Gen_dist_constraint_list.Potential_type
_item_description.description
;
The potential type used to model the distance restraints.
;
_item.name '_Gen_dist_constraint_list.Potential_type'
_item.category_id 'Gen_dist_constraint_list'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'code'
loop_
_item_enumeration.value
_item_enumeration.detail
log-harmonic ?
parabolic ?
square-well-parabolic ?
square-well-parabolic-linear ?
upper-bound-parabolic ?
lower-bound-parabolic ?
upper-bound-parabolic-linear ?
lower-bound-parabolic-linear ?
stop_
save_
save__Gen_dist_constraint_list.Block_ID
_item_description.description
;
Pointer to '_Constraint_file.Block_ID'
;
_item.name '_Gen_dist_constraint_list.Block_ID'
_item.category_id 'Gen_dist_constraint_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Gen_dist_constraint_list.Details
_item_description.description
;
Text description providing additional information about the reported distance
constraints.
;
_item.name '_Gen_dist_constraint_list.Details'
_item.category_id 'Gen_dist_constraint_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Gen_dist_constraint_list.Text_data_format
_item_description.description
;
The data format used to represent the distance constraint data as ASCII
text in the text block that is the value to the '_Gen_dist_constraint_list.Text_data'
tag.
;
_item.name '_Gen_dist_constraint_list.Text_data_format'
_item.category_id 'Gen_dist_constraint_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Gen_dist_constraint_list.Text_data
_item_description.description
;
A set of distance constraint data formatted as ASCII text.
;
_item.name '_Gen_dist_constraint_list.Text_data'
_item.category_id 'Gen_dist_constraint_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save_Gen_dist_constraint_expt
_category.description
;
NOT AVAILABLE
;
_category.id 'Gen_dist_constraint_expt'
loop_
_category_key.name
'_Gen_dist_constraint_expt.Experiment_ID'
'_Gen_dist_constraint_expt.Entry_ID'
'_Gen_dist_constraint_expt.Gen_dist_constraint_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'general_distance_constraints'
stop_
save_
save__Gen_dist_constraint_expt.Experiment_ID
_item_description.description
;
Pointer to '_Experiment.ID'
;
_item.name '_Gen_dist_constraint_expt.Experiment_ID'
_item.category_id 'Gen_dist_constraint_expt'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Gen_dist_constraint_expt.Experiment_name
_item_description.description
;
Pointer to a saveframe of the category 'NMR_spectrometer_expt'
;
_item.name '_Gen_dist_constraint_expt.Experiment_name'
_item.category_id 'Gen_dist_constraint_expt'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Gen_dist_constraint_expt.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_Gen_dist_constraint_expt.Method_ID'
_item.category_id 'Gen_dist_constraint_expt'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Gen_dist_constraint_expt.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_Gen_dist_constraint_expt.Method_label'
_item.category_id 'Gen_dist_constraint_expt'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Gen_dist_constraint_expt.Sample_ID
_item_description.description
;
Pointer to '_Sample.ID'
;
_item.name '_Gen_dist_constraint_expt.Sample_ID'
_item.category_id 'Gen_dist_constraint_expt'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Gen_dist_constraint_expt.Sample_label
_item_description.description
;
Pointer to a saveframe of the category 'sample'.
;
_item.name '_Gen_dist_constraint_expt.Sample_label'
_item.category_id 'Gen_dist_constraint_expt'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Gen_dist_constraint_expt.Sample_state
_item_description.description
;
Physical state of the sample either anisotropic or isotropic.
;
_item.name '_Gen_dist_constraint_expt.Sample_state'
_item.category_id 'Gen_dist_constraint_expt'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
isotropic ?
anisotropic ?
solid ?
stop_
save_
save__Gen_dist_constraint_expt.Sf_ID
_item_description.description
;
Pointer to '_Gen_dist_constraint_list.Sf_ID'
;
_item.name '_Gen_dist_constraint_expt.Sf_ID'
_item.category_id 'Gen_dist_constraint_expt'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Gen_dist_constraint_expt.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Gen_dist_constraint_expt.Entry_ID'
_item.category_id 'Gen_dist_constraint_expt'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Gen_dist_constraint_expt.Gen_dist_constraint_list_ID
_item_description.description
;
Pointer to '_Gen_dist_constraint_list.ID'
;
_item.name '_Gen_dist_constraint_expt.Gen_dist_constraint_list_ID'
_item.category_id 'Gen_dist_constraint_expt'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Gen_dist_constraint_software
_category.description
;
NOT AVAILABLE
;
_category.id 'Gen_dist_constraint_software'
loop_
_category_key.name
'_Gen_dist_constraint_software.Software_ID'
'_Gen_dist_constraint_software.Entry_ID'
'_Gen_dist_constraint_software.Gen_dist_constraint_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'general_distance_constraints'
stop_
save_
save__Gen_dist_constraint_software.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_Gen_dist_constraint_software.Software_ID'
_item.category_id 'Gen_dist_constraint_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Gen_dist_constraint_software.Software_label
_item_description.description
;
Pointer to a saveframe of the category 'software'
;
_item.name '_Gen_dist_constraint_software.Software_label'
_item.category_id 'Gen_dist_constraint_software'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Gen_dist_constraint_software.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_Gen_dist_constraint_software.Method_ID'
_item.category_id 'Gen_dist_constraint_software'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Gen_dist_constraint_software.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_Gen_dist_constraint_software.Method_label'
_item.category_id 'Gen_dist_constraint_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Gen_dist_constraint_software.Sf_ID
_item_description.description
;
Pointer to '_Gen_dist_constraint_list.Sf_ID'
;
_item.name '_Gen_dist_constraint_software.Sf_ID'
_item.category_id 'Gen_dist_constraint_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Gen_dist_constraint_software.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Gen_dist_constraint_software.Entry_ID'
_item.category_id 'Gen_dist_constraint_software'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Gen_dist_constraint_software.Gen_dist_constraint_list_ID
_item_description.description
;
Pointer to '_Gen_dist_constraint_list.ID'
;
_item.name '_Gen_dist_constraint_software.Gen_dist_constraint_list_ID'
_item.category_id 'Gen_dist_constraint_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Gen_dist_constraint_software_param
_category.description
;
NOT AVAILABLE
;
_category.id 'Gen_dist_constraint_software_param'
loop_
_category_key.name
'_Gen_dist_constraint_software_param.Software_ID'
'_Gen_dist_constraint_software_param.Type'
'_Gen_dist_constraint_software_param.Entry_ID'
'_Gen_dist_constraint_software_param.Gen_dist_constraint_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'general_distance_constraints'
stop_
save_
save__Gen_dist_constraint_software_param.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_Gen_dist_constraint_software_param.Software_ID'
_item.category_id 'Gen_dist_constraint_software_param'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Gen_dist_constraint_software_param.Type
_item_description.description
;
A code or name for the parameter in the software package.
;
_item.name '_Gen_dist_constraint_software_param.Type'
_item.category_id 'Gen_dist_constraint_software_param'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
'averaging method' ?
'number monomers' ?
'pseudoatom corrections' ?
'potential function' ?
temperature ?
exponent ?
'switch distance' ?
'asymptote slope' ?
B_high ?
ceiling ?
'negative offset' ?
'scaling constant' ?
stop_
save_
save__Gen_dist_constraint_software_param.Value
_item_description.description
;
The value assigned to the software parameter, if a single value is appropriate.
;
_item.name '_Gen_dist_constraint_software_param.Value'
_item.category_id 'Gen_dist_constraint_software_param'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Gen_dist_constraint_software_param.Range
_item_description.description
;
The value range assigned to the software parameter, if range is appropriate.
;
_item.name '_Gen_dist_constraint_software_param.Range'
_item.category_id 'Gen_dist_constraint_software_param'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Gen_dist_constraint_software_param.Sf_ID
_item_description.description
;
Pointer to '_Gen_dist_constraint_list.Sf_ID'
;
_item.name '_Gen_dist_constraint_software_param.Sf_ID'
_item.category_id 'Gen_dist_constraint_software_param'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Gen_dist_constraint_software_param.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Gen_dist_constraint_software_param.Entry_ID'
_item.category_id 'Gen_dist_constraint_software_param'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Gen_dist_constraint_software_param.Gen_dist_constraint_list_ID
_item_description.description
;
Pointer to '_Gen_dist_constraint_list.ID'
;
_item.name '_Gen_dist_constraint_software_param.Gen_dist_constraint_list_ID'
_item.category_id 'Gen_dist_constraint_software_param'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Gen_dist_constraint
_category.description
;
NOT AVAILABLE
;
_category.id 'Gen_dist_constraint'
loop_
_category_key.name
'_Gen_dist_constraint.Index_ID'
'_Gen_dist_constraint.Entry_ID'
'_Gen_dist_constraint.Gen_dist_constraint_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'general_distance_constraints'
stop_
save_
save__Gen_dist_constraint.Index_ID
_item_description.description
;
Row number for the constraint table.
;
_item.name '_Gen_dist_constraint.Index_ID'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Gen_dist_constraint.ID
_item_description.description
;
Unique identifier for the reported distance constraint.
;
_item.name '_Gen_dist_constraint.ID'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Gen_dist_constraint.Combination_ID
_item_description.description
;
An identifier for a constraint item combination within a distance constraint.
Constraint items with the same Constraint.combination_id must be part of
the same constraint. When calculating a constraint they are AND-ed together, while
contributions with different constraint.Combination_id (or none) are OR-ed.
;
_item.name '_Gen_dist_constraint.Combination_ID'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Gen_dist_constraint.Member_ID
_item_description.description
;
Unique identifier for a member of a constraint defined by the value to
the tag '_Gen_dist_constraint.ID'. For distance constraints with ambiguity that
is related by a logical operator (or, and, etc.), the constraint will have two or
more members.
;
_item.name '_Gen_dist_constraint.Member_ID'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Gen_dist_constraint.Member_logic_code
_item_description.description
;
Code that defines the logical relationship (or, and, etc.) between the
set of distance constraint members. Every member of the constraint must be assigned
a value.
;
_item.name '_Gen_dist_constraint.Member_logic_code'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag yes
_item_type.code 'code'
loop_
_item_enumeration.value
_item_enumeration.detail
OR ?
AND ?
stop_
save_
save__Gen_dist_constraint.Assembly_atom_ID_1
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Gen_dist_constraint.Assembly_atom_ID_1'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Gen_dist_constraint.Entity_assembly_ID_1
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Gen_dist_constraint.Entity_assembly_ID_1'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Gen_dist_constraint.Entity_ID_1
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Gen_dist_constraint.Entity_ID_1'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Gen_dist_constraint.Comp_index_ID_1
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Gen_dist_constraint.Comp_index_ID_1'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Gen_dist_constraint.Seq_ID_1
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Gen_dist_constraint.Seq_ID_1'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Gen_dist_constraint.Comp_ID_1
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Gen_dist_constraint.Comp_ID_1'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Gen_dist_constraint.Atom_ID_1
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Gen_dist_constraint.Atom_ID_1'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Gen_dist_constraint.Atom_type_1
_item_description.description
;
The value for this tag is a standard IUPAC abbreviation for an element
(i.e., H, C, P, etc).
;
_item.name '_Gen_dist_constraint.Atom_type_1'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Gen_dist_constraint.Atom_isotope_number_1
_item_description.description
;
The number of combined protons and neutrons for the chemical element defined
by the tag '_Atom_type' or any of its related tags.
;
_item.name '_Gen_dist_constraint.Atom_isotope_number_1'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Gen_dist_constraint.Resonance_ID_1
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_Gen_dist_constraint.Resonance_ID_1'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Gen_dist_constraint.Assembly_atom_ID_2
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Gen_dist_constraint.Assembly_atom_ID_2'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Gen_dist_constraint.Entity_assembly_ID_2
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Gen_dist_constraint.Entity_assembly_ID_2'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Gen_dist_constraint.Entity_ID_2
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Gen_dist_constraint.Entity_ID_2'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Gen_dist_constraint.Comp_index_ID_2
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Gen_dist_constraint.Comp_index_ID_2'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Gen_dist_constraint.Seq_ID_2
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Gen_dist_constraint.Seq_ID_2'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Gen_dist_constraint.Comp_ID_2
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Gen_dist_constraint.Comp_ID_2'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Gen_dist_constraint.Atom_ID_2
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Gen_dist_constraint.Atom_ID_2'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Gen_dist_constraint.Atom_type_2
_item_description.description
;
The value for this tag is a standard IUPAC abbreviation for an element
(i.e., H, C, P, etc).
;
_item.name '_Gen_dist_constraint.Atom_type_2'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Gen_dist_constraint.Atom_isotope_number_2
_item_description.description
;
The number of combined protons and neutrons for the chemical element defined
by the tag '_Atom_type' or any of its related tags.
;
_item.name '_Gen_dist_constraint.Atom_isotope_number_2'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Gen_dist_constraint.Resonance_ID_2
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_Gen_dist_constraint.Resonance_ID_2'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Gen_dist_constraint.Intensity_val
_item_description.description
;
Intensity val
;
_item.name '_Gen_dist_constraint.Intensity_val'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Gen_dist_constraint.Intensity_lower_val_err
_item_description.description
;
Intensity lower val err
;
_item.name '_Gen_dist_constraint.Intensity_lower_val_err'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Gen_dist_constraint.Intensity_upper_val_err
_item_description.description
;
Intensity upper val err
;
_item.name '_Gen_dist_constraint.Intensity_upper_val_err'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Gen_dist_constraint.Distance_val
_item_description.description
;
A single value assigned to the distance constraint.
;
_item.name '_Gen_dist_constraint.Distance_val'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code no
_item_type.code 'float'
loop_
_item_examples.case
;
3
;
stop_
save_
save__Gen_dist_constraint.Target_val
_item_description.description
;
The target value for the distance constraint value.
;
_item.name '_Gen_dist_constraint.Target_val'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Gen_dist_constraint.Target_val_uncertainty
_item_description.description
;
The uncertainty in the target value for the distance constraint value.
;
_item.name '_Gen_dist_constraint.Target_val_uncertainty'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Gen_dist_constraint.Lower_linear_limit
_item_description.description
;
The lower limit for the linear distance constraint value.
;
_item.name '_Gen_dist_constraint.Lower_linear_limit'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Gen_dist_constraint.Upper_linear_limit
_item_description.description
;
The upper limit for the distance constraint value.
;
_item.name '_Gen_dist_constraint.Upper_linear_limit'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Gen_dist_constraint.Distance_lower_bound_val
_item_description.description
;
The value of the lower bound for the distance constraint.
;
_item.name '_Gen_dist_constraint.Distance_lower_bound_val'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code no
_item_type.code 'float'
loop_
_item_examples.case
;
2
;
stop_
save_
save__Gen_dist_constraint.Distance_upper_bound_val
_item_description.description
;
The value of the upper bound for the distance constraint.
;
_item.name '_Gen_dist_constraint.Distance_upper_bound_val'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code no
_item_type.code 'float'
loop_
_item_examples.case
;
4
;
stop_
save_
save__Gen_dist_constraint.Contribution_fractional_val
_item_description.description
;
Fractional contribution of the constraint
;
_item.name '_Gen_dist_constraint.Contribution_fractional_val'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Gen_dist_constraint.Weight
_item_description.description
;
The weighting value applied to the distance constraint value.
;
_item.name '_Gen_dist_constraint.Weight'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Gen_dist_constraint.Spectral_peak_ID
_item_description.description
;
Pointer to '_Peak.ID'
;
_item.name '_Gen_dist_constraint.Spectral_peak_ID'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Gen_dist_constraint.Spectral_peak_list_ID
_item_description.description
;
Pointer to '_Spectral_peak_list.ID'
;
_item.name '_Gen_dist_constraint.Spectral_peak_list_ID'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Gen_dist_constraint.PDB_record_ID_1
_item_description.description
;
The value is an integer that identifies a record in the atom_site list.
This is a place holder for the atom record number extracted from a PDB formatted file.
;
_item.name '_Gen_dist_constraint.PDB_record_ID_1'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
14034
;
stop_
save_
save__Gen_dist_constraint.PDB_model_num_1
_item_description.description
;
PDB model number.
;
_item.name '_Gen_dist_constraint.PDB_model_num_1'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Gen_dist_constraint.PDB_strand_ID_1
_item_description.description
;
PDB strand id.
;
_item.name '_Gen_dist_constraint.PDB_strand_ID_1'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
A
;
stop_
save_
save__Gen_dist_constraint.PDB_ins_code_1
_item_description.description
;
PDB insertion code.
;
_item.name '_Gen_dist_constraint.PDB_ins_code_1'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Gen_dist_constraint.PDB_residue_no_1
_item_description.description
;
PDB residue number.
;
_item.name '_Gen_dist_constraint.PDB_residue_no_1'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
6
;
stop_
save_
save__Gen_dist_constraint.PDB_residue_name_1
_item_description.description
;
PDB residue name.
;
_item.name '_Gen_dist_constraint.PDB_residue_name_1'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
TYR
;
stop_
save_
save__Gen_dist_constraint.PDB_atom_name_1
_item_description.description
;
PDB atom name.
;
_item.name '_Gen_dist_constraint.PDB_atom_name_1'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
CD1
;
stop_
save_
save__Gen_dist_constraint.PDB_record_ID_2
_item_description.description
;
The value is an integer that identifies a record in the atom_site list.
This is a place holder for the atom record number extracted from a PDB formatted file.
;
_item.name '_Gen_dist_constraint.PDB_record_ID_2'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
14034
;
stop_
save_
save__Gen_dist_constraint.PDB_model_num_2
_item_description.description
;
PDB model number.
;
_item.name '_Gen_dist_constraint.PDB_model_num_2'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Gen_dist_constraint.PDB_strand_ID_2
_item_description.description
;
PDB strand id.
;
_item.name '_Gen_dist_constraint.PDB_strand_ID_2'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
A
;
stop_
save_
save__Gen_dist_constraint.PDB_ins_code_2
_item_description.description
;
PDB insertion code.
;
_item.name '_Gen_dist_constraint.PDB_ins_code_2'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Gen_dist_constraint.PDB_residue_no_2
_item_description.description
;
PDB residue number.
;
_item.name '_Gen_dist_constraint.PDB_residue_no_2'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
6
;
stop_
save_
save__Gen_dist_constraint.PDB_residue_name_2
_item_description.description
;
PDB residue name.
;
_item.name '_Gen_dist_constraint.PDB_residue_name_2'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
TYR
;
stop_
save_
save__Gen_dist_constraint.PDB_atom_name_2
_item_description.description
;
PDB atom name.
;
_item.name '_Gen_dist_constraint.PDB_atom_name_2'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
CD1
;
stop_
save_
save__Gen_dist_constraint.Auth_entity_assembly_ID_1
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number.
;
_item.name '_Gen_dist_constraint.Auth_entity_assembly_ID_1'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
2
;
stop_
save_
save__Gen_dist_constraint.Auth_asym_ID_1
_item_description.description
;
An alternative identifier for Asym_ID that may be provided by an author
in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not need to correspond
to the value for Asym_ID. This item is provided as a place holder for
information extracted from distance constraint files generated by various software
applications.
;
_item.name '_Gen_dist_constraint.Auth_asym_ID_1'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Gen_dist_constraint.Auth_chain_ID_1
_item_description.description
;
Author assigned chain ID
;
_item.name '_Gen_dist_constraint.Auth_chain_ID_1'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
A
;
stop_
save_
save__Gen_dist_constraint.Auth_seq_ID_1
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Gen_dist_constraint.Auth_seq_ID_1'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__Gen_dist_constraint.Auth_comp_ID_1
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Gen_dist_constraint.Auth_comp_ID_1'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__Gen_dist_constraint.Auth_atom_ID_1
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Gen_dist_constraint.Auth_atom_ID_1'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__Gen_dist_constraint.Auth_alt_ID_1
_item_description.description
;
Author's alternate location identifier.
;
_item.name '_Gen_dist_constraint.Auth_alt_ID_1'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Gen_dist_constraint.Auth_atom_name_1
_item_description.description
;
Author's atom name.
;
_item.name '_Gen_dist_constraint.Auth_atom_name_1'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code no
_item_type.code 'atcode'
save_
save__Gen_dist_constraint.Auth_entity_assembly_ID_2
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number.
;
_item.name '_Gen_dist_constraint.Auth_entity_assembly_ID_2'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
2
;
stop_
save_
save__Gen_dist_constraint.Auth_asym_ID_2
_item_description.description
;
An alternative identifier for Asym_ID that may be provided by an author
in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not need to correspond
to the value for Asym_ID. This item is provided as a place holder for
information extracted from distance constraint files generated by various software
applications.
;
_item.name '_Gen_dist_constraint.Auth_asym_ID_2'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Gen_dist_constraint.Auth_chain_ID_2
_item_description.description
;
Author assigned chain ID
;
_item.name '_Gen_dist_constraint.Auth_chain_ID_2'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
A
;
stop_
save_
save__Gen_dist_constraint.Auth_seq_ID_2
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Gen_dist_constraint.Auth_seq_ID_2'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__Gen_dist_constraint.Auth_comp_ID_2
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Gen_dist_constraint.Auth_comp_ID_2'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__Gen_dist_constraint.Auth_atom_ID_2
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Gen_dist_constraint.Auth_atom_ID_2'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__Gen_dist_constraint.Auth_alt_ID_2
_item_description.description
;
Author's alternate location identifier.
;
_item.name '_Gen_dist_constraint.Auth_alt_ID_2'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Gen_dist_constraint.Auth_atom_name_2
_item_description.description
;
Author's atom name.
;
_item.name '_Gen_dist_constraint.Auth_atom_name_2'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code no
_item_type.code 'atcode'
save_
save__Gen_dist_constraint.Sf_ID
_item_description.description
;
Pointer to '_Gen_dist_constraint_list.Sf_ID'
;
_item.name '_Gen_dist_constraint.Sf_ID'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Gen_dist_constraint.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Gen_dist_constraint.Entry_ID'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Gen_dist_constraint.Gen_dist_constraint_list_ID
_item_description.description
;
Pointer to '_Gen_dist_constraint_list.ID'
;
_item.name '_Gen_dist_constraint.Gen_dist_constraint_list_ID'
_item.category_id 'Gen_dist_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Gen_dist_constraint_comment_org
_category.description
;
NOT AVAILABLE
;
_category.id 'Gen_dist_constraint_comment_org'
loop_
_category_key.name
'_Gen_dist_constraint_comment_org.ID'
'_Gen_dist_constraint_comment_org.Entry_ID'
'_Gen_dist_constraint_comment_org.Gen_dist_constraint_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'general_distance_constraints'
stop_
save_
save__Gen_dist_constraint_comment_org.ID
_item_description.description
;
An integer value that uniquely identifies the comment extracted from the
distance constraint file.
;
_item.name '_Gen_dist_constraint_comment_org.ID'
_item.category_id 'Gen_dist_constraint_comment_org'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Gen_dist_constraint_comment_org.Comment_text
_item_description.description
;
The text of the comment parsed from the distance constraint file.
;
_item.name '_Gen_dist_constraint_comment_org.Comment_text'
_item.category_id 'Gen_dist_constraint_comment_org'
_item.mandatory_code yes
_item_type.code 'text'
save_
save__Gen_dist_constraint_comment_org.Comment_begin_line
_item_description.description
;
The line in the distance constraint file where the comment begins.
;
_item.name '_Gen_dist_constraint_comment_org.Comment_begin_line'
_item.category_id 'Gen_dist_constraint_comment_org'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Gen_dist_constraint_comment_org.Comment_begin_column
_item_description.description
;
The column in the distance constraint file where the comment begins.
;
_item.name '_Gen_dist_constraint_comment_org.Comment_begin_column'
_item.category_id 'Gen_dist_constraint_comment_org'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Gen_dist_constraint_comment_org.Comment_end_line
_item_description.description
;
The line in the distance constraint file where the comment ends.
;
_item.name '_Gen_dist_constraint_comment_org.Comment_end_line'
_item.category_id 'Gen_dist_constraint_comment_org'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Gen_dist_constraint_comment_org.Comment_end_column
_item_description.description
;
The column in the distance constraint file where the comment ends.
;
_item.name '_Gen_dist_constraint_comment_org.Comment_end_column'
_item.category_id 'Gen_dist_constraint_comment_org'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Gen_dist_constraint_comment_org.Sf_ID
_item_description.description
;
Pointer to '_Gen_dist_constraint_list.Sf_ID'
;
_item.name '_Gen_dist_constraint_comment_org.Sf_ID'
_item.category_id 'Gen_dist_constraint_comment_org'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Gen_dist_constraint_comment_org.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Gen_dist_constraint_comment_org.Entry_ID'
_item.category_id 'Gen_dist_constraint_comment_org'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Gen_dist_constraint_comment_org.Gen_dist_constraint_list_ID
_item_description.description
;
Pointer to '_Gen_dist_constraint_list.ID'
;
_item.name '_Gen_dist_constraint_comment_org.Gen_dist_constraint_list_ID'
_item.category_id 'Gen_dist_constraint_comment_org'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Gen_dist_constraint_parse_err
_category.description
;
NOT AVAILABLE
;
_category.id 'Gen_dist_constraint_parse_err'
loop_
_category_key.name
'_Gen_dist_constraint_parse_err.ID'
'_Gen_dist_constraint_parse_err.Entry_ID'
'_Gen_dist_constraint_parse_err.Gen_dist_constraint_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'general_distance_constraints'
stop_
save_
save__Gen_dist_constraint_parse_err.ID
_item_description.description
;
An integer value that uniquely identifies the error that occurred in parsing
the distance constaint file.
;
_item.name '_Gen_dist_constraint_parse_err.ID'
_item.category_id 'Gen_dist_constraint_parse_err'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Gen_dist_constraint_parse_err.Content
_item_description.description
;
The text content of the parse error.
;
_item.name '_Gen_dist_constraint_parse_err.Content'
_item.category_id 'Gen_dist_constraint_parse_err'
_item.mandatory_code yes
_item_type.code 'text'
save_
save__Gen_dist_constraint_parse_err.Begin_line
_item_description.description
;
The line in the distance constraint file where the parse error began.
;
_item.name '_Gen_dist_constraint_parse_err.Begin_line'
_item.category_id 'Gen_dist_constraint_parse_err'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Gen_dist_constraint_parse_err.Begin_column
_item_description.description
;
The column in the distance constraint file where the parse error began.
;
_item.name '_Gen_dist_constraint_parse_err.Begin_column'
_item.category_id 'Gen_dist_constraint_parse_err'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Gen_dist_constraint_parse_err.End_line
_item_description.description
;
The line in the distance constraint file where the parse error ended.
;
_item.name '_Gen_dist_constraint_parse_err.End_line'
_item.category_id 'Gen_dist_constraint_parse_err'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Gen_dist_constraint_parse_err.End_column
_item_description.description
;
The column in the distance constraint file where the parse error ended.
;
_item.name '_Gen_dist_constraint_parse_err.End_column'
_item.category_id 'Gen_dist_constraint_parse_err'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Gen_dist_constraint_parse_err.Sf_ID
_item_description.description
;
Pointer to '_Gen_dist_constraint_list.Sf_ID'
;
_item.name '_Gen_dist_constraint_parse_err.Sf_ID'
_item.category_id 'Gen_dist_constraint_parse_err'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Gen_dist_constraint_parse_err.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Gen_dist_constraint_parse_err.Entry_ID'
_item.category_id 'Gen_dist_constraint_parse_err'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Gen_dist_constraint_parse_err.Gen_dist_constraint_list_ID
_item_description.description
;
Pointer to '_Gen_dist_constraint_list.ID'
;
_item.name '_Gen_dist_constraint_parse_err.Gen_dist_constraint_list_ID'
_item.category_id 'Gen_dist_constraint_parse_err'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Gen_dist_constraint_parse_file
_category.description
;
NOT AVAILABLE
;
_category.id 'Gen_dist_constraint_parse_file'
loop_
_category_key.name
'_Gen_dist_constraint_parse_file.ID'
'_Gen_dist_constraint_parse_file.Entry_ID'
'_Gen_dist_constraint_parse_file.Gen_dist_constraint_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'general_distance_constraints'
stop_
save_
save__Gen_dist_constraint_parse_file.ID
_item_description.description
;
An integer that uniquely defines the file from other files in the list.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Gen_dist_constraint_parse_file.ID' 'Gen_dist_constraint_parse_file' yes
'_Gen_dist_constraint_conv_err.Gen_dist_constraint_parse_file_ID' 'Gen_dist_constraint_conv_err' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Gen_dist_constraint_conv_err.Gen_dist_constraint_parse_file_ID' '_Gen_dist_constraint_parse_file.ID'
stop_
_item_type.code 'int'
save_
save__Gen_dist_constraint_parse_file.Name
_item_description.description
;
Name of the file from which the distance constraints were parsed.
;
_item.name '_Gen_dist_constraint_parse_file.Name'
_item.category_id 'Gen_dist_constraint_parse_file'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Gen_dist_constraint_parse_file.Sf_ID
_item_description.description
;
Pointer to '_Gen_dist_constraint_list.Sf_ID'
;
_item.name '_Gen_dist_constraint_parse_file.Sf_ID'
_item.category_id 'Gen_dist_constraint_parse_file'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Gen_dist_constraint_parse_file.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Gen_dist_constraint_parse_file.Entry_ID'
_item.category_id 'Gen_dist_constraint_parse_file'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Gen_dist_constraint_parse_file.Gen_dist_constraint_list_ID
_item_description.description
;
Pointer to '_Gen_dist_constraint_list.ID'
;
_item.name '_Gen_dist_constraint_parse_file.Gen_dist_constraint_list_ID'
_item.category_id 'Gen_dist_constraint_parse_file'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Gen_dist_constraint_conv_err
_category.description
;
NOT AVAILABLE
;
_category.id 'Gen_dist_constraint_conv_err'
loop_
_category_key.name
'_Gen_dist_constraint_conv_err.ID'
'_Gen_dist_constraint_conv_err.Entry_ID'
'_Gen_dist_constraint_conv_err.Gen_dist_constraint_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'general_distance_constraints'
stop_
save_
save__Gen_dist_constraint_conv_err.ID
_item_description.description
;
An integer value that uniquely identifies the conversion error.
;
_item.name '_Gen_dist_constraint_conv_err.ID'
_item.category_id 'Gen_dist_constraint_conv_err'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Gen_dist_constraint_conv_err.Gen_dist_constraint_parse_file_ID
_item_description.description
;
Pointer to '_Gen_dist_constraint_parse_file.ID'
;
_item.name '_Gen_dist_constraint_conv_err.Gen_dist_constraint_parse_file_ID'
_item.category_id 'Gen_dist_constraint_conv_err'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Gen_dist_constraint_conv_err.Parse_file_constraint_ID
_item_description.description
;
Identifier for the constraint in the parse file that produced a conversion
error.
;
_item.name '_Gen_dist_constraint_conv_err.Parse_file_constraint_ID'
_item.category_id 'Gen_dist_constraint_conv_err'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Gen_dist_constraint_conv_err.Conv_error_type
_item_description.description
;
Type of constraint conversion error.
;
_item.name '_Gen_dist_constraint_conv_err.Conv_error_type'
_item.category_id 'Gen_dist_constraint_conv_err'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Gen_dist_constraint_conv_err.Conv_error_note
_item_description.description
;
Text providing additional information regarding a converion error.
;
_item.name '_Gen_dist_constraint_conv_err.Conv_error_note'
_item.category_id 'Gen_dist_constraint_conv_err'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Gen_dist_constraint_conv_err.Sf_ID
_item_description.description
;
Pointer to '_Gen_dist_constraint_list.Sf_ID'
;
_item.name '_Gen_dist_constraint_conv_err.Sf_ID'
_item.category_id 'Gen_dist_constraint_conv_err'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Gen_dist_constraint_conv_err.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Gen_dist_constraint_conv_err.Entry_ID'
_item.category_id 'Gen_dist_constraint_conv_err'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Gen_dist_constraint_conv_err.Gen_dist_constraint_list_ID
_item_description.description
;
Pointer to '_Gen_dist_constraint_list.ID'
;
_item.name '_Gen_dist_constraint_conv_err.Gen_dist_constraint_list_ID'
_item.category_id 'Gen_dist_constraint_conv_err'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Distance_constraint_list
_category.description
;
Items in the distance_constraint_list category provide information about a list of reported distance constraint values.
;
_category.id 'Distance_constraint_list'
loop_
_category_key.name
'_Distance_constraint_list.Entry_ID'
'_Distance_constraint_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'distance_constraints'
stop_
save_
save__Distance_constraint_list.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_Distance_constraint_list.Sf_category'
_item.category_id 'Distance_constraint_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Distance_constraint_list.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_Distance_constraint_list.Sf_framecode'
_item.category_id 'Distance_constraint_list'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Distance_constraint_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Distance_constraint_list.Entry_ID'
_item.category_id 'Distance_constraint_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Distance_constraint_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Distance_constraint_list.Sf_ID' 'Distance_constraint_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Distance_constraint_list.ID
_item_description.description
;
Unique identifier for the list of reported distance constraints.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Distance_constraint_list.ID' 'Distance_constraint_list' yes
'_Distance_constraint_expt.Distance_constraint_list_ID' 'Distance_constraint_expt' yes
'_Distance_constraint_software.Distance_constraint_list_ID' 'Distance_constraint_software' yes
'_Dist_constr_software_setting.Distance_constraint_list_ID' 'Dist_constr_software_setting' yes
'_Dist_constraint_tree.Distance_constraint_list_ID' 'Dist_constraint_tree' yes
'_Dist_constraint.Distance_constraint_list_ID' 'Dist_constraint' yes
'_Dist_constraint_value.Distance_constraint_list_ID' 'Dist_constraint_value' yes
'_Dist_constraint_comment_org.Distance_constraint_list_ID' 'Dist_constraint_comment_org' yes
'_Dist_constraint_parse_err.Distance_constraint_list_ID' 'Dist_constraint_parse_err' yes
'_Dist_constraint_parse_file.Distance_constraint_list_ID' 'Dist_constraint_parse_file' yes
'_Dist_constraint_conv_err.Distance_constraint_list_ID' 'Dist_constraint_conv_err' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Distance_constraint_expt.Distance_constraint_list_ID' '_Distance_constraint_list.ID'
'_Distance_constraint_software.Distance_constraint_list_ID' '_Distance_constraint_list.ID'
'_Dist_constr_software_setting.Distance_constraint_list_ID' '_Distance_constraint_list.ID'
'_Dist_constraint_tree.Distance_constraint_list_ID' '_Distance_constraint_list.ID'
'_Dist_constraint.Distance_constraint_list_ID' '_Distance_constraint_list.ID'
'_Dist_constraint_value.Distance_constraint_list_ID' '_Distance_constraint_list.ID'
'_Dist_constraint_comment_org.Distance_constraint_list_ID' '_Distance_constraint_list.ID'
'_Dist_constraint_parse_err.Distance_constraint_list_ID' '_Distance_constraint_list.ID'
'_Dist_constraint_parse_file.Distance_constraint_list_ID' '_Distance_constraint_list.ID'
'_Dist_constraint_conv_err.Distance_constraint_list_ID' '_Distance_constraint_list.ID'
stop_
_item_type.code 'int'
save_
save__Distance_constraint_list.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Distance_constraint_list.Name'
_item.category_id 'Distance_constraint_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Distance_constraint_list.Data_file_name
_item_description.description
;
Name of the uploaded file that contains the distance constraint data.
;
_item.name '_Distance_constraint_list.Data_file_name'
_item.category_id 'Distance_constraint_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Distance_constraint_list.Constraint_type
_item_description.description
;
The type of reported distance constraint.
;
_item.name '_Distance_constraint_list.Constraint_type'
_item.category_id 'Distance_constraint_list'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
NOE 'Distance constraints determined from NOE experiments'
'NOE build-up' 'Distance constraints determined from a series of NOE experiments with different mixing times'
'NOE not seen' 'Distance constraints supplied when an expected NOE was not observed'
ROE 'Distance constraints determined from ROE experiments'
'ROE build-up' 'Distance constraints determine from a series of ROE experiments with different mixing times'
'hydrogen bond' 'Hydrogen bond distance constraints'
'disulfide bond' 'Disulfide bond distance constraints'
'paramagnetic relaxation' 'Distance constraints determined from paramagnetic relaxation studies'
symmetry 'Distance constraint enforces symmetry - for example to enforce symmetry between monomers in a multimer'
'general distance' 'Specific distance constraint is not known'
stop_
loop_
_item_examples.case
;
NOE
;
stop_
save_
save__Distance_constraint_list.Constraint_file_ID
_item_description.description
;
Pointer to '_Constraint_file.ID'
;
_item.name '_Distance_constraint_list.Constraint_file_ID'
_item.category_id 'Distance_constraint_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Distance_constraint_list.Block_ID
_item_description.description
;
Pointer to '_Constraint_file.Block_ID'
;
_item.name '_Distance_constraint_list.Block_ID'
_item.category_id 'Distance_constraint_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Distance_constraint_list.Details
_item_description.description
;
Text description providing additional information about the reported distance
constraints.
;
_item.name '_Distance_constraint_list.Details'
_item.category_id 'Distance_constraint_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Distance_constraint_list.Text_data_format
_item_description.description
;
The data format used to represent the distance constraint data as ASCII
text in the text block that is the value to the '_Distance_constraint_list.Text_data'
tag.
;
_item.name '_Distance_constraint_list.Text_data_format'
_item.category_id 'Distance_constraint_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Distance_constraint_list.Text_data
_item_description.description
;
A set of distance constraint data formatted as ASCII text.
;
_item.name '_Distance_constraint_list.Text_data'
_item.category_id 'Distance_constraint_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save_Distance_constraint_expt
_category.description
;
Items in the distance_constraint_expt category provide pointers to the NMR experiments and samples used to collect the data for a set of reported distance constraints.
;
_category.id 'Distance_constraint_expt'
loop_
_category_key.name
'_Distance_constraint_expt.Experiment_ID'
'_Distance_constraint_expt.Entry_ID'
'_Distance_constraint_expt.Distance_constraint_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'distance_constraints'
stop_
save_
save__Distance_constraint_expt.Experiment_ID
_item_description.description
;
Pointer to '_Experiment.ID'
;
_item.name '_Distance_constraint_expt.Experiment_ID'
_item.category_id 'Distance_constraint_expt'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Distance_constraint_expt.Experiment_name
_item_description.description
;
Pointer to a saveframe of the category 'NMR_spectrometer_expt'
;
_item.name '_Distance_constraint_expt.Experiment_name'
_item.category_id 'Distance_constraint_expt'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Distance_constraint_expt.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_Distance_constraint_expt.Method_ID'
_item.category_id 'Distance_constraint_expt'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Distance_constraint_expt.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_Distance_constraint_expt.Method_label'
_item.category_id 'Distance_constraint_expt'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Distance_constraint_expt.Sample_ID
_item_description.description
;
Pointer to '_Sample.ID'
;
_item.name '_Distance_constraint_expt.Sample_ID'
_item.category_id 'Distance_constraint_expt'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Distance_constraint_expt.Sample_label
_item_description.description
;
Sample(s) used in deriving the data
;
_item.name '_Distance_constraint_expt.Sample_label'
_item.category_id 'Distance_constraint_expt'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Distance_constraint_expt.Sample_state
_item_description.description
;
Physical state of the sample either anisotropic or isotropic.
;
_item.name '_Distance_constraint_expt.Sample_state'
_item.category_id 'Distance_constraint_expt'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
isotropic ?
anisotropic ?
solid ?
stop_
save_
save__Distance_constraint_expt.Sf_ID
_item_description.description
;
Pointer to '_Distance_constraint_list.Sf_ID'
;
_item.name '_Distance_constraint_expt.Sf_ID'
_item.category_id 'Distance_constraint_expt'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Distance_constraint_expt.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Distance_constraint_expt.Entry_ID'
_item.category_id 'Distance_constraint_expt'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Distance_constraint_expt.Distance_constraint_list_ID
_item_description.description
;
Pointer to '_Distance_constraint_list.ID'
;
_item.name '_Distance_constraint_expt.Distance_constraint_list_ID'
_item.category_id 'Distance_constraint_expt'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Distance_constraint_software
_category.description
;
Items in the distance_constraint_software category provide pointers to the software category and methods category where descriptions of software applications and methods can be found.
;
_category.id 'Distance_constraint_software'
loop_
_category_key.name
'_Distance_constraint_software.Software_ID'
'_Distance_constraint_software.Entry_ID'
'_Distance_constraint_software.Distance_constraint_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'distance_constraints'
stop_
save_
save__Distance_constraint_software.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_Distance_constraint_software.Software_ID'
_item.category_id 'Distance_constraint_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Distance_constraint_software.Software_label
_item_description.description
;
Pointer to a saveframe of the category 'software'
;
_item.name '_Distance_constraint_software.Software_label'
_item.category_id 'Distance_constraint_software'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Distance_constraint_software.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_Distance_constraint_software.Method_ID'
_item.category_id 'Distance_constraint_software'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Distance_constraint_software.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_Distance_constraint_software.Method_label'
_item.category_id 'Distance_constraint_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Distance_constraint_software.Sf_ID
_item_description.description
;
Pointer to '_Distance_constraint_list.Sf_ID'
;
_item.name '_Distance_constraint_software.Sf_ID'
_item.category_id 'Distance_constraint_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Distance_constraint_software.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Distance_constraint_software.Entry_ID'
_item.category_id 'Distance_constraint_software'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Distance_constraint_software.Distance_constraint_list_ID
_item_description.description
;
Pointer to '_Distance_constraint_list.ID'
;
_item.name '_Distance_constraint_software.Distance_constraint_list_ID'
_item.category_id 'Distance_constraint_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Dist_constr_software_setting
_category.description
;
Items in the dist_constr_software_setting category provide a list of parameters and their values used in carrying out a structure calculation with the distance constraints provided.
;
_category.id 'Dist_constr_software_setting'
loop_
_category_key.name
'_Dist_constr_software_setting.Software_ID'
'_Dist_constr_software_setting.Type'
'_Dist_constr_software_setting.Entry_ID'
'_Dist_constr_software_setting.Distance_constraint_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'distance_constraints'
stop_
save_
save__Dist_constr_software_setting.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_Dist_constr_software_setting.Software_ID'
_item.category_id 'Dist_constr_software_setting'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Dist_constr_software_setting.Type
_item_description.description
;
A code or name for the parameter in the software package.
;
_item.name '_Dist_constr_software_setting.Type'
_item.category_id 'Dist_constr_software_setting'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
'averaging method' ?
'number monomers' ?
'pseudoatom corrections' ?
'potential function' ?
temperature ?
exponent ?
'switch distance' ?
'asymptote slope' ?
B_high ?
ceiling ?
'negative offset' ?
'scaling constant' ?
stop_
save_
save__Dist_constr_software_setting.Value
_item_description.description
;
The value assigned to the software parameter, if a single value is appropriate.
;
_item.name '_Dist_constr_software_setting.Value'
_item.category_id 'Dist_constr_software_setting'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Dist_constr_software_setting.Range
_item_description.description
;
The value range assigned to the software parameter, if range is appropriate.
;
_item.name '_Dist_constr_software_setting.Range'
_item.category_id 'Dist_constr_software_setting'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Dist_constr_software_setting.Sf_ID
_item_description.description
;
Pointer to '_Distance_constraint_list.Sf_ID'
;
_item.name '_Dist_constr_software_setting.Sf_ID'
_item.category_id 'Dist_constr_software_setting'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Dist_constr_software_setting.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Dist_constr_software_setting.Entry_ID'
_item.category_id 'Dist_constr_software_setting'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Dist_constr_software_setting.Distance_constraint_list_ID
_item_description.description
;
Pointer to '_Distance_constraint_list.ID'
;
_item.name '_Dist_constr_software_setting.Distance_constraint_list_ID'
_item.category_id 'Dist_constr_software_setting'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Dist_constraint_tree
_category.description
;
Items in the dist_constraint_tree define the ambiguity in assigning distance constraints to specific atom pairs.
;
_category.id 'Dist_constraint_tree'
loop_
_category_key.name
'_Dist_constraint_tree.Constraint_ID'
'_Dist_constraint_tree.Node_ID'
'_Dist_constraint_tree.Entry_ID'
'_Dist_constraint_tree.Distance_constraint_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'distance_constraints'
stop_
save_
save__Dist_constraint_tree.Constraint_ID
_item_description.description
;
Unique identifier for the constraint in the list of constraints contained
in one save frame.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Dist_constraint_tree.Constraint_ID' 'Dist_constraint_tree' yes
'_Dist_constraint.Tree_node_member_constraint_ID' 'Dist_constraint' yes
'_Dist_constraint_value.Constraint_ID' 'Dist_constraint_value' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Dist_constraint.Tree_node_member_constraint_ID' '_Dist_constraint_tree.Constraint_ID'
'_Dist_constraint_value.Constraint_ID' '_Dist_constraint_tree.Constraint_ID'
stop_
_item_type.code 'int'
save_
save__Dist_constraint_tree.Node_ID
_item_description.description
;
Nodes with logic only do not need to be listed here. Combined atoms into
pseudo atoms (e.g. LEU QG for all 6 protons) is preferred to keep this loop limited.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Dist_constraint_tree.Node_ID' 'Dist_constraint_tree' yes
'_Dist_constraint.Tree_node_member_node_ID' 'Dist_constraint' yes
'_Dist_constraint_value.Tree_node_ID' 'Dist_constraint_value' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Dist_constraint.Tree_node_member_node_ID' '_Dist_constraint_tree.Node_ID'
'_Dist_constraint_value.Tree_node_ID' '_Dist_constraint_tree.Node_ID'
stop_
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Dist_constraint_tree.Down_node_ID
_item_description.description
;
ID of first sibling down. 0 means no node below.
;
_item.name '_Dist_constraint_tree.Down_node_ID'
_item.category_id 'Dist_constraint_tree'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Dist_constraint_tree.Right_node_ID
_item_description.description
;
ID of another sibling to the right. 0 means no node to the right.
;
_item.name '_Dist_constraint_tree.Right_node_ID'
_item.category_id 'Dist_constraint_tree'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Dist_constraint_tree.Logic_operation
_item_description.description
;
Name can be given here, and the function in _Function_detail means the
node does not have logic information.
;
_item.name '_Dist_constraint_tree.Logic_operation'
_item.category_id 'Dist_constraint_tree'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
OR
;
stop_
save_
save__Dist_constraint_tree.Sf_ID
_item_description.description
;
Pointer to '_Distance_constraint_list.Sf_ID'
;
_item.name '_Dist_constraint_tree.Sf_ID'
_item.category_id 'Dist_constraint_tree'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Dist_constraint_tree.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Dist_constraint_tree.Entry_ID'
_item.category_id 'Dist_constraint_tree'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Dist_constraint_tree.Distance_constraint_list_ID
_item_description.description
;
Pointer to '_Distance_constraint_list.ID'
;
_item.name '_Dist_constraint_tree.Distance_constraint_list_ID'
_item.category_id 'Dist_constraint_tree'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Dist_constraint
_category.description
;
Items in the dist_constraint category define the atoms associated with a specific distance constraint value.
;
_category.id 'Dist_constraint'
loop_
_category_key.name
'_Dist_constraint.Tree_node_member_constraint_ID'
'_Dist_constraint.Tree_node_member_node_ID'
'_Dist_constraint.Entry_ID'
'_Dist_constraint.Distance_constraint_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'distance_constraints'
stop_
save_
save__Dist_constraint.Tree_node_member_constraint_ID
_item_description.description
;
Pointer to '_Dist_constraint_tree.Constraint_ID'
;
_item.name '_Dist_constraint.Tree_node_member_constraint_ID'
_item.category_id 'Dist_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Dist_constraint.Tree_node_member_node_ID
_item_description.description
;
Pointer to '_Dist_constraint_tree.Node_ID'
;
_item.name '_Dist_constraint.Tree_node_member_node_ID'
_item.category_id 'Dist_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Dist_constraint.Contribution_fractional_val
_item_description.description
;
Fractional contribution of the constraint
;
_item.name '_Dist_constraint.Contribution_fractional_val'
_item.category_id 'Dist_constraint'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Dist_constraint.Constraint_tree_node_member_ID
_item_description.description
;
Unique identifier for a member of the constraint node
;
_item.name '_Dist_constraint.Constraint_tree_node_member_ID'
_item.category_id 'Dist_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Dist_constraint.Assembly_atom_ID
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Dist_constraint.Assembly_atom_ID'
_item.category_id 'Dist_constraint'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Dist_constraint.Entity_assembly_ID
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Dist_constraint.Entity_assembly_ID'
_item.category_id 'Dist_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Dist_constraint.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Dist_constraint.Entity_ID'
_item.category_id 'Dist_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Dist_constraint.Comp_index_ID
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Dist_constraint.Comp_index_ID'
_item.category_id 'Dist_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Dist_constraint.Seq_ID
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Dist_constraint.Seq_ID'
_item.category_id 'Dist_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Dist_constraint.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Dist_constraint.Comp_ID'
_item.category_id 'Dist_constraint'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Dist_constraint.Atom_ID
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Dist_constraint.Atom_ID'
_item.category_id 'Dist_constraint'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Dist_constraint.Atom_type
_item_description.description
;
The value for this tag is a standard IUPAC abbreviation for an element
(i.e., H, C, P, etc).
;
_item.name '_Dist_constraint.Atom_type'
_item.category_id 'Dist_constraint'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Dist_constraint.Atom_isotope_number
_item_description.description
;
The mass number for the chemical element defined by the tag '_Atom_type'
or any of its related tags.
;
_item.name '_Dist_constraint.Atom_isotope_number'
_item.category_id 'Dist_constraint'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Dist_constraint.Resonance_ID
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_Dist_constraint.Resonance_ID'
_item.category_id 'Dist_constraint'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Dist_constraint.Auth_asym_ID
_item_description.description
;
An alternative identifier for Asym_ID that may be provided by an author
in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number and does not need to correspond
to the value for Asym_ID. This item is provided as a place holder for
information extracted from distance constraint files generated by various software
applications.
;
_item.name '_Dist_constraint.Auth_asym_ID'
_item.category_id 'Dist_constraint'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Dist_constraint.Auth_entity_assembly_ID
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number.
;
_item.name '_Dist_constraint.Auth_entity_assembly_ID'
_item.category_id 'Dist_constraint'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
2
;
stop_
save_
save__Dist_constraint.Auth_seq_ID
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Dist_constraint.Auth_seq_ID'
_item.category_id 'Dist_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__Dist_constraint.Auth_comp_ID
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Dist_constraint.Auth_comp_ID'
_item.category_id 'Dist_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__Dist_constraint.Auth_atom_ID
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Dist_constraint.Auth_atom_ID'
_item.category_id 'Dist_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__Dist_constraint.Sf_ID
_item_description.description
;
Pointer to '_Distance_constraint_list.Sf_ID'
;
_item.name '_Dist_constraint.Sf_ID'
_item.category_id 'Dist_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Dist_constraint.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Dist_constraint.Entry_ID'
_item.category_id 'Dist_constraint'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Dist_constraint.Distance_constraint_list_ID
_item_description.description
;
Pointer to '_Distance_constraint_list.ID'
;
_item.name '_Dist_constraint.Distance_constraint_list_ID'
_item.category_id 'Dist_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Dist_constraint_value
_category.description
;
Items in the dist_constraint_value category define the value and error for the distance constraints used to calculate a three-dimensional molecular structure.
;
_category.id 'Dist_constraint_value'
loop_
_category_key.name
'_Dist_constraint_value.Constraint_ID'
'_Dist_constraint_value.Tree_node_ID'
'_Dist_constraint_value.Entry_ID'
'_Dist_constraint_value.Distance_constraint_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'distance_constraints'
stop_
save_
save__Dist_constraint_value.Constraint_ID
_item_description.description
;
Pointer to '_Dist_constraint_tree.Constraint_ID'
;
_item.name '_Dist_constraint_value.Constraint_ID'
_item.category_id 'Dist_constraint_value'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Dist_constraint_value.Tree_node_ID
_item_description.description
;
Pointer to '_Dist_constraint_tree.Node_ID'
;
_item.name '_Dist_constraint_value.Tree_node_ID'
_item.category_id 'Dist_constraint_value'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Dist_constraint_value.Source_experiment_ID
_item_description.description
;
Pointer to '_Experiment.ID'. This value links the reported constraint
to the experiment used to derive the data used to define the constraint.
;
_item.name '_Dist_constraint_value.Source_experiment_ID'
_item.category_id 'Dist_constraint_value'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Dist_constraint_value.Spectral_peak_ID
_item_description.description
;
Pointer to '_Peak.ID'
;
_item.name '_Dist_constraint_value.Spectral_peak_ID'
_item.category_id 'Dist_constraint_value'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Dist_constraint_value.Spectral_peak_list_ID
_item_description.description
;
Pointer to '_Spectral_peak_list.ID'
;
_item.name '_Dist_constraint_value.Spectral_peak_list_ID'
_item.category_id 'Dist_constraint_value'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Dist_constraint_value.Intensity_val
_item_description.description
;
Intensity val
;
_item.name '_Dist_constraint_value.Intensity_val'
_item.category_id 'Dist_constraint_value'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Dist_constraint_value.Intensity_lower_val_err
_item_description.description
;
Intensity lower val err
;
_item.name '_Dist_constraint_value.Intensity_lower_val_err'
_item.category_id 'Dist_constraint_value'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Dist_constraint_value.Intensity_upper_val_err
_item_description.description
;
Intensity upper val err
;
_item.name '_Dist_constraint_value.Intensity_upper_val_err'
_item.category_id 'Dist_constraint_value'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Dist_constraint_value.Distance_val
_item_description.description
;
A single value assigned to the distance constraint.
;
_item.name '_Dist_constraint_value.Distance_val'
_item.category_id 'Dist_constraint_value'
_item.mandatory_code no
_item_type.code 'float'
loop_
_item_examples.case
;
3
;
stop_
save_
save__Dist_constraint_value.Distance_lower_bound_val
_item_description.description
;
The value of the lower bound for the distance constraint.
;
_item.name '_Dist_constraint_value.Distance_lower_bound_val'
_item.category_id 'Dist_constraint_value'
_item.mandatory_code no
_item_type.code 'float'
loop_
_item_examples.case
;
2
;
stop_
save_
save__Dist_constraint_value.Distance_upper_bound_val
_item_description.description
;
The value of the upper bound for the distance constraint.
;
_item.name '_Dist_constraint_value.Distance_upper_bound_val'
_item.category_id 'Dist_constraint_value'
_item.mandatory_code no
_item_type.code 'float'
loop_
_item_examples.case
;
4
;
stop_
save_
save__Dist_constraint_value.Sf_ID
_item_description.description
;
Pointer to '_Distance_constraint_list.Sf_ID'
;
_item.name '_Dist_constraint_value.Sf_ID'
_item.category_id 'Dist_constraint_value'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Dist_constraint_value.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Dist_constraint_value.Entry_ID'
_item.category_id 'Dist_constraint_value'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Dist_constraint_value.Distance_constraint_list_ID
_item_description.description
;
Pointer to '_Distance_constraint_list.ID'
;
_item.name '_Dist_constraint_value.Distance_constraint_list_ID'
_item.category_id 'Dist_constraint_value'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Dist_constraint_comment_org
_category.description
;
Items in the dist_constraint_comment_org category provide original comments extracted from constraint files containing distance constraint values.
;
_category.id 'Dist_constraint_comment_org'
loop_
_category_key.name
'_Dist_constraint_comment_org.ID'
'_Dist_constraint_comment_org.Entry_ID'
'_Dist_constraint_comment_org.Distance_constraint_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'distance_constraints'
stop_
save_
save__Dist_constraint_comment_org.ID
_item_description.description
;
An integer value that uniquely identifies the comment extracted from the
distance constraint file.
;
_item.name '_Dist_constraint_comment_org.ID'
_item.category_id 'Dist_constraint_comment_org'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Dist_constraint_comment_org.Comment_text
_item_description.description
;
The text of the comment parsed from the distance constraint file.
;
_item.name '_Dist_constraint_comment_org.Comment_text'
_item.category_id 'Dist_constraint_comment_org'
_item.mandatory_code yes
_item_type.code 'text'
save_
save__Dist_constraint_comment_org.Comment_begin_line
_item_description.description
;
The line in the distance constraint file where the comment begins.
;
_item.name '_Dist_constraint_comment_org.Comment_begin_line'
_item.category_id 'Dist_constraint_comment_org'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Dist_constraint_comment_org.Comment_begin_column
_item_description.description
;
The column in the distance constraint file where the comment begins.
;
_item.name '_Dist_constraint_comment_org.Comment_begin_column'
_item.category_id 'Dist_constraint_comment_org'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Dist_constraint_comment_org.Comment_end_line
_item_description.description
;
The line in the distance constraint file where the comment ends.
;
_item.name '_Dist_constraint_comment_org.Comment_end_line'
_item.category_id 'Dist_constraint_comment_org'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Dist_constraint_comment_org.Comment_end_column
_item_description.description
;
The column in the distance constraint file where the comment ends.
;
_item.name '_Dist_constraint_comment_org.Comment_end_column'
_item.category_id 'Dist_constraint_comment_org'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Dist_constraint_comment_org.Sf_ID
_item_description.description
;
Pointer to '_Distance_constraint_list.Sf_ID'
;
_item.name '_Dist_constraint_comment_org.Sf_ID'
_item.category_id 'Dist_constraint_comment_org'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Dist_constraint_comment_org.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Dist_constraint_comment_org.Entry_ID'
_item.category_id 'Dist_constraint_comment_org'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Dist_constraint_comment_org.Distance_constraint_list_ID
_item_description.description
;
Pointer to '_Distance_constraint_list.ID'
;
_item.name '_Dist_constraint_comment_org.Distance_constraint_list_ID'
_item.category_id 'Dist_constraint_comment_org'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Dist_constraint_parse_err
_category.description
;
Items in the dist_constraint_parse_err category define the content and position of a segment of a distance constraint file that could not be parsed into NMR-STAR format.
;
_category.id 'Dist_constraint_parse_err'
loop_
_category_key.name
'_Dist_constraint_parse_err.ID'
'_Dist_constraint_parse_err.Entry_ID'
'_Dist_constraint_parse_err.Distance_constraint_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'distance_constraints'
stop_
save_
save__Dist_constraint_parse_err.ID
_item_description.description
;
An integer value that uniquely identifies the error that occurred in parsing
the distance constaint file.
;
_item.name '_Dist_constraint_parse_err.ID'
_item.category_id 'Dist_constraint_parse_err'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Dist_constraint_parse_err.Content
_item_description.description
;
The text content of the parse error.
;
_item.name '_Dist_constraint_parse_err.Content'
_item.category_id 'Dist_constraint_parse_err'
_item.mandatory_code yes
_item_type.code 'text'
save_
save__Dist_constraint_parse_err.Begin_line
_item_description.description
;
The line in the distance constraint file where the parse error began.
;
_item.name '_Dist_constraint_parse_err.Begin_line'
_item.category_id 'Dist_constraint_parse_err'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Dist_constraint_parse_err.Begin_column
_item_description.description
;
The column in the distance constraint file where the parse error began.
;
_item.name '_Dist_constraint_parse_err.Begin_column'
_item.category_id 'Dist_constraint_parse_err'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Dist_constraint_parse_err.End_line
_item_description.description
;
The line in the distance constraint file where the parse error ended.
;
_item.name '_Dist_constraint_parse_err.End_line'
_item.category_id 'Dist_constraint_parse_err'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Dist_constraint_parse_err.End_column
_item_description.description
;
The column in the distance constraint file where the parse error ended.
;
_item.name '_Dist_constraint_parse_err.End_column'
_item.category_id 'Dist_constraint_parse_err'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Dist_constraint_parse_err.Sf_ID
_item_description.description
;
Pointer to '_Distance_constraint_list.Sf_ID'
;
_item.name '_Dist_constraint_parse_err.Sf_ID'
_item.category_id 'Dist_constraint_parse_err'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Dist_constraint_parse_err.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Dist_constraint_parse_err.Entry_ID'
_item.category_id 'Dist_constraint_parse_err'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Dist_constraint_parse_err.Distance_constraint_list_ID
_item_description.description
;
Pointer to '_Distance_constraint_list.ID'
;
_item.name '_Dist_constraint_parse_err.Distance_constraint_list_ID'
_item.category_id 'Dist_constraint_parse_err'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Dist_constraint_parse_file
_category.description
;
Items in the dist_constraint_parse_file category define the files parsed to generate the NMR-STAR file.
;
_category.id 'Dist_constraint_parse_file'
loop_
_category_key.name
'_Dist_constraint_parse_file.ID'
'_Dist_constraint_parse_file.Entry_ID'
'_Dist_constraint_parse_file.Distance_constraint_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'distance_constraints'
stop_
save_
save__Dist_constraint_parse_file.ID
_item_description.description
;
An integer that uniquely defines the file from other files in the list.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Dist_constraint_parse_file.ID' 'Dist_constraint_parse_file' yes
'_Dist_constraint_conv_err.Dist_constraint_parse_file_ID' 'Dist_constraint_conv_err' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Dist_constraint_conv_err.Dist_constraint_parse_file_ID' '_Dist_constraint_parse_file.ID'
stop_
_item_type.code 'int'
save_
save__Dist_constraint_parse_file.Name
_item_description.description
;
Name of the file from which the distance constraints were parsed.
;
_item.name '_Dist_constraint_parse_file.Name'
_item.category_id 'Dist_constraint_parse_file'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Dist_constraint_parse_file.Sf_ID
_item_description.description
;
Pointer to '_Distance_constraint_list.Sf_ID'
;
_item.name '_Dist_constraint_parse_file.Sf_ID'
_item.category_id 'Dist_constraint_parse_file'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Dist_constraint_parse_file.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Dist_constraint_parse_file.Entry_ID'
_item.category_id 'Dist_constraint_parse_file'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Dist_constraint_parse_file.Distance_constraint_list_ID
_item_description.description
;
Pointer to '_Distance_constraint_list.ID'
;
_item.name '_Dist_constraint_parse_file.Distance_constraint_list_ID'
_item.category_id 'Dist_constraint_parse_file'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Dist_constraint_conv_err
_category.description
;
Items in the dist_constraint_conv_err category describe errors that occurred in converting the constraints to normalize the data with the atomic coordinates.
;
_category.id 'Dist_constraint_conv_err'
loop_
_category_key.name
'_Dist_constraint_conv_err.ID'
'_Dist_constraint_conv_err.Entry_ID'
'_Dist_constraint_conv_err.Distance_constraint_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'distance_constraints'
stop_
save_
save__Dist_constraint_conv_err.ID
_item_description.description
;
An integer value that uniquely identifies the conversion error.
;
_item.name '_Dist_constraint_conv_err.ID'
_item.category_id 'Dist_constraint_conv_err'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Dist_constraint_conv_err.Dist_constraint_parse_file_ID
_item_description.description
;
Pointer to '_Dist_constraint_parse_file.ID'
;
_item.name '_Dist_constraint_conv_err.Dist_constraint_parse_file_ID'
_item.category_id 'Dist_constraint_conv_err'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Dist_constraint_conv_err.Parse_file_constraint_ID
_item_description.description
;
Identifier for the constraint in the parse file that produced a conversion
error.
;
_item.name '_Dist_constraint_conv_err.Parse_file_constraint_ID'
_item.category_id 'Dist_constraint_conv_err'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Dist_constraint_conv_err.Conv_error_type
_item_description.description
;
Type of constraint conversion error.
;
_item.name '_Dist_constraint_conv_err.Conv_error_type'
_item.category_id 'Dist_constraint_conv_err'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Dist_constraint_conv_err.Conv_error_note
_item_description.description
;
Text providing additional information regarding a converion error.
;
_item.name '_Dist_constraint_conv_err.Conv_error_note'
_item.category_id 'Dist_constraint_conv_err'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Dist_constraint_conv_err.Sf_ID
_item_description.description
;
Pointer to '_Distance_constraint_list.Sf_ID'
;
_item.name '_Dist_constraint_conv_err.Sf_ID'
_item.category_id 'Dist_constraint_conv_err'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Dist_constraint_conv_err.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Dist_constraint_conv_err.Entry_ID'
_item.category_id 'Dist_constraint_conv_err'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Dist_constraint_conv_err.Distance_constraint_list_ID
_item_description.description
;
Pointer to '_Distance_constraint_list.ID'
;
_item.name '_Dist_constraint_conv_err.Distance_constraint_list_ID'
_item.category_id 'Dist_constraint_conv_err'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Floating_chirality_assign
_category.description
;
Items in the floating_chirality_assign category provide meta data regarding the floating chirality assignments used in calculating a three-dimensional structure.
;
_category.id 'Floating_chirality_assign'
loop_
_category_key.name
'_Floating_chirality_assign.Entry_ID'
'_Floating_chirality_assign.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'floating_chiral_stereo_assign'
stop_
save_
save__Floating_chirality_assign.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_Floating_chirality_assign.Sf_category'
_item.category_id 'Floating_chirality_assign'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Floating_chirality_assign.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_Floating_chirality_assign.Sf_framecode'
_item.category_id 'Floating_chirality_assign'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Floating_chirality_assign.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Floating_chirality_assign.Entry_ID'
_item.category_id 'Floating_chirality_assign'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Floating_chirality_assign.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Floating_chirality_assign.Sf_ID' 'Floating_chirality_assign' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Floating_chirality_assign.ID
_item_description.description
;
Unique identifier for the reported list of floating chirality stereoassignments.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Floating_chirality_assign.ID' 'Floating_chirality_assign' yes
'_Floating_chirality_software.Floating_chirality_assign_ID' 'Floating_chirality_software' yes
'_Floating_chirality.Floating_chirality_assign_ID' 'Floating_chirality' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Floating_chirality_software.Floating_chirality_assign_ID' '_Floating_chirality_assign.ID'
'_Floating_chirality.Floating_chirality_assign_ID' '_Floating_chirality_assign.ID'
stop_
_item_type.code 'int'
save_
save__Floating_chirality_assign.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Floating_chirality_assign.Name'
_item.category_id 'Floating_chirality_assign'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Floating_chirality_assign.Data_file_name
_item_description.description
;
Name of the file that contains the definitions for the floating chirality
assignments.
;
_item.name '_Floating_chirality_assign.Data_file_name'
_item.category_id 'Floating_chirality_assign'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Floating_chirality_assign.Details
_item_description.description
;
Text description providing additional information about the reported floating
chirality data.
;
_item.name '_Floating_chirality_assign.Details'
_item.category_id 'Floating_chirality_assign'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Floating_chirality_assign.Stereo_count
_item_description.description
;
Total number of stereo groups in the molecular assembly..
;
_item.name '_Floating_chirality_assign.Stereo_count'
_item.category_id 'Floating_chirality_assign'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Floating_chirality_assign.Stereo_assigned_count
_item_description.description
;
Total number of assigned stereo groups in the molecular assembly.
;
_item.name '_Floating_chirality_assign.Stereo_assigned_count'
_item.category_id 'Floating_chirality_assign'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Floating_chirality_software
_category.description
;
Items in the floating_chirality_software category provide pointers to the software category and methods category where descriptions of software applications and methods can be found.
;
_category.id 'Floating_chirality_software'
loop_
_category_key.name
'_Floating_chirality_software.Software_ID'
'_Floating_chirality_software.Entry_ID'
'_Floating_chirality_software.Floating_chirality_assign_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'floating_chiral_stereo_assign'
stop_
save_
save__Floating_chirality_software.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_Floating_chirality_software.Software_ID'
_item.category_id 'Floating_chirality_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Floating_chirality_software.Software_label
_item_description.description
;
Pointer to a saveframe of the category 'software'
;
_item.name '_Floating_chirality_software.Software_label'
_item.category_id 'Floating_chirality_software'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Floating_chirality_software.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_Floating_chirality_software.Method_ID'
_item.category_id 'Floating_chirality_software'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Floating_chirality_software.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_Floating_chirality_software.Method_label'
_item.category_id 'Floating_chirality_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Floating_chirality_software.Sf_ID
_item_description.description
;
Pointer to '_Floating_chirality_assign.Sf_ID'
;
_item.name '_Floating_chirality_software.Sf_ID'
_item.category_id 'Floating_chirality_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Floating_chirality_software.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Floating_chirality_software.Entry_ID'
_item.category_id 'Floating_chirality_software'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Floating_chirality_software.Floating_chirality_assign_ID
_item_description.description
;
Pointer to '_Floating_chirality_assign.ID'
;
_item.name '_Floating_chirality_software.Floating_chirality_assign_ID'
_item.category_id 'Floating_chirality_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Floating_chirality
_category.description
;
Items in the floating_chirality category define the atoms whose chirality was allowed to float in a structure determination.
;
_category.id 'Floating_chirality'
loop_
_category_key.name
'_Floating_chirality.ID'
'_Floating_chirality.Entry_ID'
'_Floating_chirality.Floating_chirality_assign_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'floating_chiral_stereo_assign'
stop_
save_
save__Floating_chirality.ID
_item_description.description
;
Unique identifier for the reported floating chirality stereoassignment.
;
_item.name '_Floating_chirality.ID'
_item.category_id 'Floating_chirality'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Floating_chirality.Assembly_atom_ID_1
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Floating_chirality.Assembly_atom_ID_1'
_item.category_id 'Floating_chirality'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Floating_chirality.Entity_assembly_ID_1
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Floating_chirality.Entity_assembly_ID_1'
_item.category_id 'Floating_chirality'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Floating_chirality.Entity_ID_1
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Floating_chirality.Entity_ID_1'
_item.category_id 'Floating_chirality'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Floating_chirality.Comp_index_ID_1
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Floating_chirality.Comp_index_ID_1'
_item.category_id 'Floating_chirality'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Floating_chirality.Seq_ID_1
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Floating_chirality.Seq_ID_1'
_item.category_id 'Floating_chirality'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Floating_chirality.Comp_ID_1
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Floating_chirality.Comp_ID_1'
_item.category_id 'Floating_chirality'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Floating_chirality.Atom_ID_1
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Floating_chirality.Atom_ID_1'
_item.category_id 'Floating_chirality'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Floating_chirality.Atom_type_1
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_Floating_chirality.Atom_type_1'
_item.category_id 'Floating_chirality'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Floating_chirality.Resonance_ID_1
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_Floating_chirality.Resonance_ID_1'
_item.category_id 'Floating_chirality'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Floating_chirality.Assembly_atom_ID_2
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Floating_chirality.Assembly_atom_ID_2'
_item.category_id 'Floating_chirality'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Floating_chirality.Entity_assembly_ID_2
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Floating_chirality.Entity_assembly_ID_2'
_item.category_id 'Floating_chirality'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Floating_chirality.Entity_ID_2
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Floating_chirality.Entity_ID_2'
_item.category_id 'Floating_chirality'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Floating_chirality.Comp_index_ID_2
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Floating_chirality.Comp_index_ID_2'
_item.category_id 'Floating_chirality'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Floating_chirality.Seq_ID_2
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Floating_chirality.Seq_ID_2'
_item.category_id 'Floating_chirality'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Floating_chirality.Comp_ID_2
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Floating_chirality.Comp_ID_2'
_item.category_id 'Floating_chirality'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Floating_chirality.Atom_ID_2
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Floating_chirality.Atom_ID_2'
_item.category_id 'Floating_chirality'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Floating_chirality.Atom_type_2
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_Floating_chirality.Atom_type_2'
_item.category_id 'Floating_chirality'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Floating_chirality.Resonance_ID_2
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_Floating_chirality.Resonance_ID_2'
_item.category_id 'Floating_chirality'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Floating_chirality.Stereospecific_assignment_code
_item_description.description
;
Code used to define the type of stereospecific assignment.
;
_item.name '_Floating_chirality.Stereospecific_assignment_code'
_item.category_id 'Floating_chirality'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Floating_chirality.Auth_asym_ID_1
_item_description.description
;
An alternative identifier for Asym_ID that may be provided by an author.
;
_item.name '_Floating_chirality.Auth_asym_ID_1'
_item.category_id 'Floating_chirality'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Floating_chirality.Auth_entity_assembly_ID_1
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number.
;
_item.name '_Floating_chirality.Auth_entity_assembly_ID_1'
_item.category_id 'Floating_chirality'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
2
;
stop_
save_
save__Floating_chirality.Auth_seq_ID_1
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Floating_chirality.Auth_seq_ID_1'
_item.category_id 'Floating_chirality'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__Floating_chirality.Auth_comp_ID_1
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Floating_chirality.Auth_comp_ID_1'
_item.category_id 'Floating_chirality'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__Floating_chirality.Auth_atom_ID_1
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Floating_chirality.Auth_atom_ID_1'
_item.category_id 'Floating_chirality'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__Floating_chirality.Auth_asym_ID_2
_item_description.description
;
An alternative identifier for Asym_ID that may be provided by an author.
;
_item.name '_Floating_chirality.Auth_asym_ID_2'
_item.category_id 'Floating_chirality'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Floating_chirality.Auth_entity_assembly_ID_2
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number.
;
_item.name '_Floating_chirality.Auth_entity_assembly_ID_2'
_item.category_id 'Floating_chirality'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
2
;
stop_
save_
save__Floating_chirality.Auth_seq_ID_2
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Floating_chirality.Auth_seq_ID_2'
_item.category_id 'Floating_chirality'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__Floating_chirality.Auth_comp_ID_2
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Floating_chirality.Auth_comp_ID_2'
_item.category_id 'Floating_chirality'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__Floating_chirality.Auth_atom_ID_2
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Floating_chirality.Auth_atom_ID_2'
_item.category_id 'Floating_chirality'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__Floating_chirality.Sf_ID
_item_description.description
;
Pointer to '_Floating_chirality_assign.Sf_ID'
;
_item.name '_Floating_chirality.Sf_ID'
_item.category_id 'Floating_chirality'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Floating_chirality.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Floating_chirality.Entry_ID'
_item.category_id 'Floating_chirality'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Floating_chirality.Floating_chirality_assign_ID
_item_description.description
;
Pointer to '_Floating_chirality_assign.ID'
;
_item.name '_Floating_chirality.Floating_chirality_assign_ID'
_item.category_id 'Floating_chirality'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Torsion_angle_constraint_list
_category.description
;
Items in the torsion_angle_constraint_list category provide information about a list of reported torsion angle constraint values.
;
_category.id 'Torsion_angle_constraint_list'
loop_
_category_key.name
'_Torsion_angle_constraint_list.Entry_ID'
'_Torsion_angle_constraint_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'torsion_angle_constraints'
stop_
save_
save__Torsion_angle_constraint_list.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_Torsion_angle_constraint_list.Sf_category'
_item.category_id 'Torsion_angle_constraint_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Torsion_angle_constraint_list.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_Torsion_angle_constraint_list.Sf_framecode'
_item.category_id 'Torsion_angle_constraint_list'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Torsion_angle_constraint_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Torsion_angle_constraint_list.Entry_ID'
_item.category_id 'Torsion_angle_constraint_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Torsion_angle_constraint_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Torsion_angle_constraint_list.Sf_ID' 'Torsion_angle_constraint_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Torsion_angle_constraint_list.ID
_item_description.description
;
Unique identifier for the list of torsion angle constraints.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Torsion_angle_constraint_list.ID' 'Torsion_angle_constraint_list' yes
'_Torsion_angle_constraints_expt.Torsion_angle_constraint_list_ID' 'Torsion_angle_constraints_expt' yes
'_Torsion_angle_constraint_software.Torsion_angle_constraint_list_ID' 'Torsion_angle_constraint_software' yes
'_Karplus_equation.Torsion_angle_constraint_list_ID' 'Karplus_equation' yes
'_Torsion_angle_constraint.Torsion_angle_constraint_list_ID' 'Torsion_angle_constraint' yes
'_TA_constraint_comment_org.Torsion_angle_constraint_list_ID' 'TA_constraint_comment_org' yes
'_TA_constraint_parse_err.Torsion_angle_constraint_list_ID' 'TA_constraint_parse_err' yes
'_TA_constraint_parse_file.Torsion_angle_constraint_list_ID' 'TA_constraint_parse_file' yes
'_TA_constraint_conv_err.Torsion_angle_constraint_list_ID' 'TA_constraint_conv_err' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Torsion_angle_constraints_expt.Torsion_angle_constraint_list_ID' '_Torsion_angle_constraint_list.ID'
'_Torsion_angle_constraint_software.Torsion_angle_constraint_list_ID' '_Torsion_angle_constraint_list.ID'
'_Karplus_equation.Torsion_angle_constraint_list_ID' '_Torsion_angle_constraint_list.ID'
'_Torsion_angle_constraint.Torsion_angle_constraint_list_ID' '_Torsion_angle_constraint_list.ID'
'_TA_constraint_comment_org.Torsion_angle_constraint_list_ID' '_Torsion_angle_constraint_list.ID'
'_TA_constraint_parse_err.Torsion_angle_constraint_list_ID' '_Torsion_angle_constraint_list.ID'
'_TA_constraint_parse_file.Torsion_angle_constraint_list_ID' '_Torsion_angle_constraint_list.ID'
'_TA_constraint_conv_err.Torsion_angle_constraint_list_ID' '_Torsion_angle_constraint_list.ID'
stop_
_item_type.code 'int'
save_
save__Torsion_angle_constraint_list.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Torsion_angle_constraint_list.Name'
_item.category_id 'Torsion_angle_constraint_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Torsion_angle_constraint_list.Data_file_name
_item_description.description
;
Name of the file that contains the Torsion angle constraint data.
;
_item.name '_Torsion_angle_constraint_list.Data_file_name'
_item.category_id 'Torsion_angle_constraint_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Torsion_angle_constraint_list.Constraint_file_ID
_item_description.description
;
Pointer to '_Constraint_file.ID'
;
_item.name '_Torsion_angle_constraint_list.Constraint_file_ID'
_item.category_id 'Torsion_angle_constraint_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Torsion_angle_constraint_list.Potential_type
_item_description.description
;
The potential type used to model the dihedral constraints.
;
_item.name '_Torsion_angle_constraint_list.Potential_type'
_item.category_id 'Torsion_angle_constraint_list'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
log-harmonic ?
parabolic ?
square-well-parabolic ?
square-well-parabolic-linear ?
upper-bound-parabolic 'can be derived from the two-sided versions given above'
lower-bound-parabolic 'can be derived from the two-sided versions given above'
upper-bound-parabolic-linear 'can be derived from the two-sided versions given above'
lower-bound-parabolic-linear 'can be derived from the two-sided versions given above'
stop_
save_
save__Torsion_angle_constraint_list.Constraint_type
_item_description.description
;
The source of the constraints (e.g. 'noe', 'hbond', 'measured'.
;
_item.name '_Torsion_angle_constraint_list.Constraint_type'
_item.category_id 'Torsion_angle_constraint_list'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
J-couplings ?
'backbone chemical shifts' ?
stop_
save_
save__Torsion_angle_constraint_list.Block_ID
_item_description.description
;
Pointer to '_Constraint_file.Block_ID'
;
_item.name '_Torsion_angle_constraint_list.Block_ID'
_item.category_id 'Torsion_angle_constraint_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Torsion_angle_constraint_list.Details
_item_description.description
;
Text description providing additional information about the reported torsion
angle constraints.
;
_item.name '_Torsion_angle_constraint_list.Details'
_item.category_id 'Torsion_angle_constraint_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Torsion_angle_constraint_list.Text_data_format
_item_description.description
;
The data format used to represent the torsion angle constraint data as
ASCII text in the text block that is the value to the '_Torsion_angle_constraint_list.Text_data'
tag.
;
_item.name '_Torsion_angle_constraint_list.Text_data_format'
_item.category_id 'Torsion_angle_constraint_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Torsion_angle_constraint_list.Text_data
_item_description.description
;
A set of torsion angle constraint data formatted as ASCII text.
;
_item.name '_Torsion_angle_constraint_list.Text_data'
_item.category_id 'Torsion_angle_constraint_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save_Torsion_angle_constraints_expt
_category.description
;
Items in the torsion_angle_constraint_expt category provide pointers to the NMR experiments and samples used to collect the data for a set of reported torsion angle constraints.
;
_category.id 'Torsion_angle_constraints_expt'
loop_
_category_key.name
'_Torsion_angle_constraints_expt.Experiment_ID'
'_Torsion_angle_constraints_expt.Entry_ID'
'_Torsion_angle_constraints_expt.Torsion_angle_constraint_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'torsion_angle_constraints'
stop_
save_
save__Torsion_angle_constraints_expt.Experiment_ID
_item_description.description
;
Pointer to '_Experiment.ID'
;
_item.name '_Torsion_angle_constraints_expt.Experiment_ID'
_item.category_id 'Torsion_angle_constraints_expt'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Torsion_angle_constraints_expt.Experiment_name
_item_description.description
;
Pointer to a saveframe of the category 'NMR_spectrometer_expt'
;
_item.name '_Torsion_angle_constraints_expt.Experiment_name'
_item.category_id 'Torsion_angle_constraints_expt'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Torsion_angle_constraints_expt.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_Torsion_angle_constraints_expt.Method_ID'
_item.category_id 'Torsion_angle_constraints_expt'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Torsion_angle_constraints_expt.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_Torsion_angle_constraints_expt.Method_label'
_item.category_id 'Torsion_angle_constraints_expt'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Torsion_angle_constraints_expt.Sample_ID
_item_description.description
;
Pointer to '_Sample.ID'
;
_item.name '_Torsion_angle_constraints_expt.Sample_ID'
_item.category_id 'Torsion_angle_constraints_expt'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Torsion_angle_constraints_expt.Sample_label
_item_description.description
;
Sample(s) used in deriving the data
;
_item.name '_Torsion_angle_constraints_expt.Sample_label'
_item.category_id 'Torsion_angle_constraints_expt'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Torsion_angle_constraints_expt.Sample_state
_item_description.description
;
Physical state of the sample either anisotropic or isotropic.
;
_item.name '_Torsion_angle_constraints_expt.Sample_state'
_item.category_id 'Torsion_angle_constraints_expt'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
isotropic ?
anisotropic ?
solid ?
stop_
save_
save__Torsion_angle_constraints_expt.Sf_ID
_item_description.description
;
Pointer to '_Torsion_angle_constraint_list.Sf_ID'
;
_item.name '_Torsion_angle_constraints_expt.Sf_ID'
_item.category_id 'Torsion_angle_constraints_expt'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Torsion_angle_constraints_expt.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Torsion_angle_constraints_expt.Entry_ID'
_item.category_id 'Torsion_angle_constraints_expt'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Torsion_angle_constraints_expt.Torsion_angle_constraint_list_ID
_item_description.description
;
Pointer to '_Torsion_angle_constraint_list.ID'
;
_item.name '_Torsion_angle_constraints_expt.Torsion_angle_constraint_list_ID'
_item.category_id 'Torsion_angle_constraints_expt'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Torsion_angle_constraint_software
_category.description
;
Items in the torsion_angle_constraint_software category provide pointers to the software category and methods category where descriptions of software applications and methods can be found.
;
_category.id 'Torsion_angle_constraint_software'
loop_
_category_key.name
'_Torsion_angle_constraint_software.Software_ID'
'_Torsion_angle_constraint_software.Entry_ID'
'_Torsion_angle_constraint_software.Torsion_angle_constraint_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'torsion_angle_constraints'
stop_
save_
save__Torsion_angle_constraint_software.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_Torsion_angle_constraint_software.Software_ID'
_item.category_id 'Torsion_angle_constraint_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Torsion_angle_constraint_software.Software_label
_item_description.description
;
Pointer to a saveframe of the category 'software'
;
_item.name '_Torsion_angle_constraint_software.Software_label'
_item.category_id 'Torsion_angle_constraint_software'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Torsion_angle_constraint_software.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_Torsion_angle_constraint_software.Method_ID'
_item.category_id 'Torsion_angle_constraint_software'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Torsion_angle_constraint_software.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_Torsion_angle_constraint_software.Method_label'
_item.category_id 'Torsion_angle_constraint_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Torsion_angle_constraint_software.Sf_ID
_item_description.description
;
Pointer to '_Torsion_angle_constraint_list.Sf_ID'
;
_item.name '_Torsion_angle_constraint_software.Sf_ID'
_item.category_id 'Torsion_angle_constraint_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Torsion_angle_constraint_software.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Torsion_angle_constraint_software.Entry_ID'
_item.category_id 'Torsion_angle_constraint_software'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Torsion_angle_constraint_software.Torsion_angle_constraint_list_ID
_item_description.description
;
Pointer to '_Torsion_angle_constraint_list.ID'
;
_item.name '_Torsion_angle_constraint_software.Torsion_angle_constraint_list_ID'
_item.category_id 'Torsion_angle_constraint_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Karplus_equation
_category.description
;
Items in the Karplus_equation category define the Karplus equation used to convert coupling constant values into torsion angle values.
;
_category.id 'Karplus_equation'
loop_
_category_key.name
'_Karplus_equation.Torsion_angle_code'
'_Karplus_equation.Entry_ID'
'_Karplus_equation.Torsion_angle_constraint_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'torsion_angle_constraints'
stop_
save_
save__Karplus_equation.Torsion_angle_code
_item_description.description
;
A code used to define the type of torsion angle.
;
_item.name '_Karplus_equation.Torsion_angle_code'
_item.category_id 'Karplus_equation'
_item.mandatory_code yes
_item_type.code 'code'
loop_
_item_examples.case
;
phi; psi; omega; chi1
;
stop_
save_
save__Karplus_equation.Citation_ID
_item_description.description
;
Pointer to '_Citation.ID'
;
_item.name '_Karplus_equation.Citation_ID'
_item.category_id 'Karplus_equation'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Karplus_equation.Citation_label
_item_description.description
;
Pointer to a saveframe of the category 'citation'
;
_item.name '_Karplus_equation.Citation_label'
_item.category_id 'Karplus_equation'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Karplus_equation.Sf_ID
_item_description.description
;
Pointer to '_Torsion_angle_constraint_list.Sf_ID'
;
_item.name '_Karplus_equation.Sf_ID'
_item.category_id 'Karplus_equation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Karplus_equation.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Karplus_equation.Entry_ID'
_item.category_id 'Karplus_equation'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Karplus_equation.Torsion_angle_constraint_list_ID
_item_description.description
;
Pointer to '_Torsion_angle_constraint_list.ID'
;
_item.name '_Karplus_equation.Torsion_angle_constraint_list_ID'
_item.category_id 'Karplus_equation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Torsion_angle_constraint
_category.description
;
Items in the torsion_angle_constraint category describe the derived torsion angle constraints used to calculate the structure of a molecular assembly.
;
_category.id 'Torsion_angle_constraint'
loop_
_category_key.name
'_Torsion_angle_constraint.ID'
'_Torsion_angle_constraint.Entry_ID'
'_Torsion_angle_constraint.Torsion_angle_constraint_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'torsion_angle_constraints'
stop_
save_
save__Torsion_angle_constraint.Index_ID
_item_description.description
;
Unique identifier for the row in the torsion angle constraint value table.
;
_item.name '_Torsion_angle_constraint.Index_ID'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Torsion_angle_constraint.ID
_item_description.description
;
Unique identifier for the reported torsion angle constraint.
;
_item.name '_Torsion_angle_constraint.ID'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Torsion_angle_constraint.Combination_ID
_item_description.description
;
An identifier for a constraint item combination within a dihedral constraint.
Constraint items with the same constraint_.Combination_id must be part of
the same constraint. When calculating a constraint they are AND-ed together, while
contributions with different constraint.Combination_id (or none) are OR-ed.
;
_item.name '_Torsion_angle_constraint.Combination_ID'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Torsion_angle_constraint.Set_ID
_item_description.description
;
An optional identifier used to group two or more constraints. One application
would be in defining multiple sets of phi-psi angle constraints for a single
residue.
;
_item.name '_Torsion_angle_constraint.Set_ID'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Torsion_angle_constraint.Torsion_angle_name
_item_description.description
;
The name of the torsion angle constrained.
;
_item.name '_Torsion_angle_constraint.Torsion_angle_name'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Torsion_angle_constraint.Assembly_atom_ID_1
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Torsion_angle_constraint.Assembly_atom_ID_1'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Torsion_angle_constraint.Entity_assembly_ID_1
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Torsion_angle_constraint.Entity_assembly_ID_1'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Torsion_angle_constraint.Entity_ID_1
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Torsion_angle_constraint.Entity_ID_1'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Torsion_angle_constraint.Comp_index_ID_1
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Torsion_angle_constraint.Comp_index_ID_1'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Torsion_angle_constraint.Seq_ID_1
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Torsion_angle_constraint.Seq_ID_1'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Torsion_angle_constraint.Comp_ID_1
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Torsion_angle_constraint.Comp_ID_1'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Torsion_angle_constraint.Atom_ID_1
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Torsion_angle_constraint.Atom_ID_1'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Torsion_angle_constraint.Atom_type_1
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_Torsion_angle_constraint.Atom_type_1'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Torsion_angle_constraint.Resonance_ID_1
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_Torsion_angle_constraint.Resonance_ID_1'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Torsion_angle_constraint.Assembly_atom_ID_2
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Torsion_angle_constraint.Assembly_atom_ID_2'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Torsion_angle_constraint.Entity_assembly_ID_2
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Torsion_angle_constraint.Entity_assembly_ID_2'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Torsion_angle_constraint.Entity_ID_2
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Torsion_angle_constraint.Entity_ID_2'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Torsion_angle_constraint.Comp_index_ID_2
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Torsion_angle_constraint.Comp_index_ID_2'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Torsion_angle_constraint.Seq_ID_2
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Torsion_angle_constraint.Seq_ID_2'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Torsion_angle_constraint.Comp_ID_2
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Torsion_angle_constraint.Comp_ID_2'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Torsion_angle_constraint.Atom_ID_2
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Torsion_angle_constraint.Atom_ID_2'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Torsion_angle_constraint.Atom_type_2
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_Torsion_angle_constraint.Atom_type_2'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Torsion_angle_constraint.Resonance_ID_2
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_Torsion_angle_constraint.Resonance_ID_2'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Torsion_angle_constraint.Assembly_atom_ID_3
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Torsion_angle_constraint.Assembly_atom_ID_3'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Torsion_angle_constraint.Entity_assembly_ID_3
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Torsion_angle_constraint.Entity_assembly_ID_3'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Torsion_angle_constraint.Entity_ID_3
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Torsion_angle_constraint.Entity_ID_3'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Torsion_angle_constraint.Comp_index_ID_3
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Torsion_angle_constraint.Comp_index_ID_3'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Torsion_angle_constraint.Seq_ID_3
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Torsion_angle_constraint.Seq_ID_3'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Torsion_angle_constraint.Comp_ID_3
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Torsion_angle_constraint.Comp_ID_3'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Torsion_angle_constraint.Atom_ID_3
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Torsion_angle_constraint.Atom_ID_3'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Torsion_angle_constraint.Atom_type_3
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_Torsion_angle_constraint.Atom_type_3'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Torsion_angle_constraint.Resonance_ID_3
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_Torsion_angle_constraint.Resonance_ID_3'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Torsion_angle_constraint.Assembly_atom_ID_4
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_Torsion_angle_constraint.Assembly_atom_ID_4'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Torsion_angle_constraint.Entity_assembly_ID_4
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Torsion_angle_constraint.Entity_assembly_ID_4'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Torsion_angle_constraint.Entity_ID_4
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Torsion_angle_constraint.Entity_ID_4'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Torsion_angle_constraint.Comp_index_ID_4
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_Torsion_angle_constraint.Comp_index_ID_4'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Torsion_angle_constraint.Seq_ID_4
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_Torsion_angle_constraint.Seq_ID_4'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Torsion_angle_constraint.Comp_ID_4
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_Torsion_angle_constraint.Comp_ID_4'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Torsion_angle_constraint.Atom_ID_4
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_Torsion_angle_constraint.Atom_ID_4'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__Torsion_angle_constraint.Atom_type_4
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_Torsion_angle_constraint.Atom_type_4'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Torsion_angle_constraint.Resonance_ID_4
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_Torsion_angle_constraint.Resonance_ID_4'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Torsion_angle_constraint.Angle_lower_bound_val
_item_description.description
;
Value for the lower bound on the torsion angle constraint.
;
_item.name '_Torsion_angle_constraint.Angle_lower_bound_val'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code yes
_item_type.code 'float'
save_
save__Torsion_angle_constraint.Angle_upper_bound_val
_item_description.description
;
Value for the upper bound on the torsion angle constraint.
;
_item.name '_Torsion_angle_constraint.Angle_upper_bound_val'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code yes
_item_type.code 'float'
save_
save__Torsion_angle_constraint.Angle_target_val
_item_description.description
;
The target value for this dihedral constraint.
;
_item.name '_Torsion_angle_constraint.Angle_target_val'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Torsion_angle_constraint.Angle_target_val_err
_item_description.description
;
The uncertainty in the target value for this dihedral constraint.
;
_item.name '_Torsion_angle_constraint.Angle_target_val_err'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Torsion_angle_constraint.Angle_lower_linear_limit
_item_description.description
;
The lower limit for the linear dihedral constraint value.
;
_item.name '_Torsion_angle_constraint.Angle_lower_linear_limit'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Torsion_angle_constraint.Angle_upper_linear_limit
_item_description.description
;
The upper limit for the linear dihedral constraint value.
;
_item.name '_Torsion_angle_constraint.Angle_upper_linear_limit'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Torsion_angle_constraint.Weight
_item_description.description
;
The weighting value applied to this dihedral constraint.
;
_item.name '_Torsion_angle_constraint.Weight'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Torsion_angle_constraint.Source_experiment_ID
_item_description.description
;
Pointer to '_Experiment.ID'
;
_item.name '_Torsion_angle_constraint.Source_experiment_ID'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Torsion_angle_constraint.Figure_of_merit
_item_description.description
;
Figure of merit value assigned to the torsion angle constraint
;
_item.name '_Torsion_angle_constraint.Figure_of_merit'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'float'
save_
save__Torsion_angle_constraint.PDB_record_ID_1
_item_description.description
;
The value is an integer that identifies a record in the atom_site list.
This is a place holder for the atom record number extracted from a PDB formatted file.
;
_item.name '_Torsion_angle_constraint.PDB_record_ID_1'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
14034
;
stop_
save_
save__Torsion_angle_constraint.PDB_model_num_1
_item_description.description
;
PDB model number.
;
_item.name '_Torsion_angle_constraint.PDB_model_num_1'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Torsion_angle_constraint.PDB_strand_ID_1
_item_description.description
;
PDB strand id.
;
_item.name '_Torsion_angle_constraint.PDB_strand_ID_1'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
A
;
stop_
save_
save__Torsion_angle_constraint.PDB_ins_code_1
_item_description.description
;
PDB insertion code.
;
_item.name '_Torsion_angle_constraint.PDB_ins_code_1'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Torsion_angle_constraint.PDB_residue_no_1
_item_description.description
;
PDB residue number.
;
_item.name '_Torsion_angle_constraint.PDB_residue_no_1'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
6
;
stop_
save_
save__Torsion_angle_constraint.PDB_residue_name_1
_item_description.description
;
PDB residue name.
;
_item.name '_Torsion_angle_constraint.PDB_residue_name_1'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
TYR
;
stop_
save_
save__Torsion_angle_constraint.PDB_atom_name_1
_item_description.description
;
PDB atom name.
;
_item.name '_Torsion_angle_constraint.PDB_atom_name_1'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
CD1
;
stop_
save_
save__Torsion_angle_constraint.PDB_record_ID_2
_item_description.description
;
The value is an integer that identifies a record in the atom_site list.
This is a place holder for the atom record number extracted from a PDB formatted file.
;
_item.name '_Torsion_angle_constraint.PDB_record_ID_2'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
14034
;
stop_
save_
save__Torsion_angle_constraint.PDB_model_num_2
_item_description.description
;
PDB model number.
;
_item.name '_Torsion_angle_constraint.PDB_model_num_2'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Torsion_angle_constraint.PDB_strand_ID_2
_item_description.description
;
PDB strand id.
;
_item.name '_Torsion_angle_constraint.PDB_strand_ID_2'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
A
;
stop_
save_
save__Torsion_angle_constraint.PDB_ins_code_2
_item_description.description
;
PDB insertion code.
;
_item.name '_Torsion_angle_constraint.PDB_ins_code_2'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Torsion_angle_constraint.PDB_residue_no_2
_item_description.description
;
PDB residue number.
;
_item.name '_Torsion_angle_constraint.PDB_residue_no_2'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
6
;
stop_
save_
save__Torsion_angle_constraint.PDB_residue_name_2
_item_description.description
;
PDB residue name.
;
_item.name '_Torsion_angle_constraint.PDB_residue_name_2'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
TYR
;
stop_
save_
save__Torsion_angle_constraint.PDB_atom_name_2
_item_description.description
;
PDB atom name.
;
_item.name '_Torsion_angle_constraint.PDB_atom_name_2'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
CD1
;
stop_
save_
save__Torsion_angle_constraint.PDB_record_ID_3
_item_description.description
;
The value is an integer that identifies a record in the atom_site list.
This is a place holder for the atom record number extracted from a PDB formatted file.
;
_item.name '_Torsion_angle_constraint.PDB_record_ID_3'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
14034
;
stop_
save_
save__Torsion_angle_constraint.PDB_model_num_3
_item_description.description
;
PDB model number.
;
_item.name '_Torsion_angle_constraint.PDB_model_num_3'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Torsion_angle_constraint.PDB_strand_ID_3
_item_description.description
;
PDB strand id.
;
_item.name '_Torsion_angle_constraint.PDB_strand_ID_3'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
A
;
stop_
save_
save__Torsion_angle_constraint.PDB_ins_code_3
_item_description.description
;
PDB insertion code.
;
_item.name '_Torsion_angle_constraint.PDB_ins_code_3'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Torsion_angle_constraint.PDB_residue_no_3
_item_description.description
;
PDB residue number.
;
_item.name '_Torsion_angle_constraint.PDB_residue_no_3'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
6
;
stop_
save_
save__Torsion_angle_constraint.PDB_residue_name_3
_item_description.description
;
PDB residue name.
;
_item.name '_Torsion_angle_constraint.PDB_residue_name_3'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
TYR
;
stop_
save_
save__Torsion_angle_constraint.PDB_atom_name_3
_item_description.description
;
PDB atom name.
;
_item.name '_Torsion_angle_constraint.PDB_atom_name_3'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
CD1
;
stop_
save_
save__Torsion_angle_constraint.PDB_record_ID_4
_item_description.description
;
The value is an integer that identifies a record in the atom_site list.
This is a place holder for the atom record number extracted from a PDB formatted file.
;
_item.name '_Torsion_angle_constraint.PDB_record_ID_4'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
14034
;
stop_
save_
save__Torsion_angle_constraint.PDB_model_num_4
_item_description.description
;
PDB model number.
;
_item.name '_Torsion_angle_constraint.PDB_model_num_4'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__Torsion_angle_constraint.PDB_strand_ID_4
_item_description.description
;
PDB strand id.
;
_item.name '_Torsion_angle_constraint.PDB_strand_ID_4'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
A
;
stop_
save_
save__Torsion_angle_constraint.PDB_ins_code_4
_item_description.description
;
PDB insertion code.
;
_item.name '_Torsion_angle_constraint.PDB_ins_code_4'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Torsion_angle_constraint.PDB_residue_no_4
_item_description.description
;
PDB residue number.
;
_item.name '_Torsion_angle_constraint.PDB_residue_no_4'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
6
;
stop_
save_
save__Torsion_angle_constraint.PDB_residue_name_4
_item_description.description
;
PDB residue name.
;
_item.name '_Torsion_angle_constraint.PDB_residue_name_4'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
TYR
;
stop_
save_
save__Torsion_angle_constraint.PDB_atom_name_4
_item_description.description
;
PDB atom name.
;
_item.name '_Torsion_angle_constraint.PDB_atom_name_4'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
CD1
;
stop_
save_
save__Torsion_angle_constraint.Auth_entity_assembly_ID_1
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number.
;
_item.name '_Torsion_angle_constraint.Auth_entity_assembly_ID_1'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
2
;
stop_
save_
save__Torsion_angle_constraint.Auth_asym_ID_1
_item_description.description
;
An alternative identifier for Asym_ID that may be provided by an author.
;
_item.name '_Torsion_angle_constraint.Auth_asym_ID_1'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Torsion_angle_constraint.Auth_chain_ID_1
_item_description.description
;
Author assigned chain ID
;
_item.name '_Torsion_angle_constraint.Auth_chain_ID_1'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
A
;
stop_
save_
save__Torsion_angle_constraint.Auth_seq_ID_1
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Torsion_angle_constraint.Auth_seq_ID_1'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__Torsion_angle_constraint.Auth_comp_ID_1
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Torsion_angle_constraint.Auth_comp_ID_1'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__Torsion_angle_constraint.Auth_atom_ID_1
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Torsion_angle_constraint.Auth_atom_ID_1'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__Torsion_angle_constraint.Auth_alt_ID_1
_item_description.description
;
Author's alternate location identifier.
;
_item.name '_Torsion_angle_constraint.Auth_alt_ID_1'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Torsion_angle_constraint.Auth_atom_name_1
_item_description.description
;
Author's atom name.
;
_item.name '_Torsion_angle_constraint.Auth_atom_name_1'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'atcode'
save_
save__Torsion_angle_constraint.Auth_entity_assembly_ID_2
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number.
;
_item.name '_Torsion_angle_constraint.Auth_entity_assembly_ID_2'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
2
;
stop_
save_
save__Torsion_angle_constraint.Auth_asym_ID_2
_item_description.description
;
An alternative identifier for Asym_ID that may be provided by an author.
;
_item.name '_Torsion_angle_constraint.Auth_asym_ID_2'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Torsion_angle_constraint.Auth_chain_ID_2
_item_description.description
;
Author assigned chain ID
;
_item.name '_Torsion_angle_constraint.Auth_chain_ID_2'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
A
;
stop_
save_
save__Torsion_angle_constraint.Auth_seq_ID_2
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Torsion_angle_constraint.Auth_seq_ID_2'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__Torsion_angle_constraint.Auth_comp_ID_2
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Torsion_angle_constraint.Auth_comp_ID_2'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__Torsion_angle_constraint.Auth_atom_ID_2
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Torsion_angle_constraint.Auth_atom_ID_2'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__Torsion_angle_constraint.Auth_alt_ID_2
_item_description.description
;
Author's alternate location identifier.
;
_item.name '_Torsion_angle_constraint.Auth_alt_ID_2'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Torsion_angle_constraint.Auth_atom_name_2
_item_description.description
;
Author's atom name.
;
_item.name '_Torsion_angle_constraint.Auth_atom_name_2'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'atcode'
save_
save__Torsion_angle_constraint.Auth_entity_assembly_ID_3
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number.
;
_item.name '_Torsion_angle_constraint.Auth_entity_assembly_ID_3'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
2
;
stop_
save_
save__Torsion_angle_constraint.Auth_asym_ID_3
_item_description.description
;
An alternative identifier for Asym_ID that may be provided by an author.
;
_item.name '_Torsion_angle_constraint.Auth_asym_ID_3'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Torsion_angle_constraint.Auth_chain_ID_3
_item_description.description
;
Author assigned chain ID
;
_item.name '_Torsion_angle_constraint.Auth_chain_ID_3'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
A
;
stop_
save_
save__Torsion_angle_constraint.Auth_seq_ID_3
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Torsion_angle_constraint.Auth_seq_ID_3'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__Torsion_angle_constraint.Auth_comp_ID_3
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Torsion_angle_constraint.Auth_comp_ID_3'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__Torsion_angle_constraint.Auth_atom_ID_3
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Torsion_angle_constraint.Auth_atom_ID_3'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__Torsion_angle_constraint.Auth_alt_ID_3
_item_description.description
;
Author's alternate location identifier.
;
_item.name '_Torsion_angle_constraint.Auth_alt_ID_3'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Torsion_angle_constraint.Auth_atom_name_3
_item_description.description
;
Author's atom name.
;
_item.name '_Torsion_angle_constraint.Auth_atom_name_3'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'atcode'
save_
save__Torsion_angle_constraint.Auth_entity_assembly_ID_4
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number.
;
_item.name '_Torsion_angle_constraint.Auth_entity_assembly_ID_4'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
2
;
stop_
save_
save__Torsion_angle_constraint.Auth_asym_ID_4
_item_description.description
;
An alternative identifier for Asym_ID that may be provided by an author.
;
_item.name '_Torsion_angle_constraint.Auth_asym_ID_4'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Torsion_angle_constraint.Auth_chain_ID_4
_item_description.description
;
Author assigned chain ID
;
_item.name '_Torsion_angle_constraint.Auth_chain_ID_4'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
A
;
stop_
save_
save__Torsion_angle_constraint.Auth_seq_ID_4
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_Torsion_angle_constraint.Auth_seq_ID_4'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__Torsion_angle_constraint.Auth_comp_ID_4
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Torsion_angle_constraint.Auth_comp_ID_4'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__Torsion_angle_constraint.Auth_atom_ID_4
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_Torsion_angle_constraint.Auth_atom_ID_4'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__Torsion_angle_constraint.Auth_alt_ID_4
_item_description.description
;
Author's alternate location identifier.
;
_item.name '_Torsion_angle_constraint.Auth_alt_ID_4'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Torsion_angle_constraint.Auth_atom_name_4
_item_description.description
;
Author's atom name.
;
_item.name '_Torsion_angle_constraint.Auth_atom_name_4'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code no
_item_type.code 'atcode'
save_
save__Torsion_angle_constraint.Sf_ID
_item_description.description
;
Pointer to '_Torsion_angle_constraint_list.Sf_ID'
;
_item.name '_Torsion_angle_constraint.Sf_ID'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Torsion_angle_constraint.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Torsion_angle_constraint.Entry_ID'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Torsion_angle_constraint.Torsion_angle_constraint_list_ID
_item_description.description
;
Pointer to '_Torsion_angle_constraint_list.ID'
;
_item.name '_Torsion_angle_constraint.Torsion_angle_constraint_list_ID'
_item.category_id 'Torsion_angle_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_TA_constraint_comment_org
_category.description
;
Items in the TA_constraint_comment_org category provide original comments extracted from constraint files containing torsion angle constraint values.
;
_category.id 'TA_constraint_comment_org'
loop_
_category_key.name
'_TA_constraint_comment_org.ID'
'_TA_constraint_comment_org.Entry_ID'
'_TA_constraint_comment_org.Torsion_angle_constraint_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'torsion_angle_constraints'
stop_
save_
save__TA_constraint_comment_org.ID
_item_description.description
;
An integer value that uniquely identifies the comment extracted from the
torsion angle constraint file.
;
_item.name '_TA_constraint_comment_org.ID'
_item.category_id 'TA_constraint_comment_org'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__TA_constraint_comment_org.Comment_text
_item_description.description
;
The text of the comment parsed from the torsion angle constraint file.
;
_item.name '_TA_constraint_comment_org.Comment_text'
_item.category_id 'TA_constraint_comment_org'
_item.mandatory_code yes
_item_type.code 'text'
save_
save__TA_constraint_comment_org.Comment_begin_line
_item_description.description
;
The line in the torsion angle constraint file where the comment begins.
;
_item.name '_TA_constraint_comment_org.Comment_begin_line'
_item.category_id 'TA_constraint_comment_org'
_item.mandatory_code no
_item_type.code 'int'
save_
save__TA_constraint_comment_org.Comment_begin_column
_item_description.description
;
The column in the torsion angle constraint file where the comment begins.
;
_item.name '_TA_constraint_comment_org.Comment_begin_column'
_item.category_id 'TA_constraint_comment_org'
_item.mandatory_code no
_item_type.code 'int'
save_
save__TA_constraint_comment_org.Comment_end_line
_item_description.description
;
The line in the torsion angle constraint file where the comment ends.
;
_item.name '_TA_constraint_comment_org.Comment_end_line'
_item.category_id 'TA_constraint_comment_org'
_item.mandatory_code no
_item_type.code 'int'
save_
save__TA_constraint_comment_org.Comment_end_column
_item_description.description
;
The column in the torsion angle constraint file where the comment ends.
;
_item.name '_TA_constraint_comment_org.Comment_end_column'
_item.category_id 'TA_constraint_comment_org'
_item.mandatory_code no
_item_type.code 'int'
save_
save__TA_constraint_comment_org.Sf_ID
_item_description.description
;
Pointer to '_Torsion_angle_constraint_list.Sf_ID'
;
_item.name '_TA_constraint_comment_org.Sf_ID'
_item.category_id 'TA_constraint_comment_org'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__TA_constraint_comment_org.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_TA_constraint_comment_org.Entry_ID'
_item.category_id 'TA_constraint_comment_org'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__TA_constraint_comment_org.Torsion_angle_constraint_list_ID
_item_description.description
;
Pointer to '_Torsion_angle_constraint_list.ID'
;
_item.name '_TA_constraint_comment_org.Torsion_angle_constraint_list_ID'
_item.category_id 'TA_constraint_comment_org'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_TA_constraint_parse_err
_category.description
;
Items in the TA_constraint_parse_err category define the content and position of a segment of a torsion angle constraint file that could not be parsed into NMR-STAR format.
;
_category.id 'TA_constraint_parse_err'
loop_
_category_key.name
'_TA_constraint_parse_err.ID'
'_TA_constraint_parse_err.Entry_ID'
'_TA_constraint_parse_err.Torsion_angle_constraint_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'torsion_angle_constraints'
stop_
save_
save__TA_constraint_parse_err.ID
_item_description.description
;
An integer value that uniquely identifies the error that occurred in parsing
the torsion angle constaint file.
;
_item.name '_TA_constraint_parse_err.ID'
_item.category_id 'TA_constraint_parse_err'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__TA_constraint_parse_err.Content
_item_description.description
;
The text content of the parse error.
;
_item.name '_TA_constraint_parse_err.Content'
_item.category_id 'TA_constraint_parse_err'
_item.mandatory_code yes
_item_type.code 'text'
save_
save__TA_constraint_parse_err.Begin_line
_item_description.description
;
The line in the torsion angle constraint file where the parse error began.
;
_item.name '_TA_constraint_parse_err.Begin_line'
_item.category_id 'TA_constraint_parse_err'
_item.mandatory_code no
_item_type.code 'int'
save_
save__TA_constraint_parse_err.Begin_column
_item_description.description
;
The column in the torsion angle constraint file where the parse error began.
;
_item.name '_TA_constraint_parse_err.Begin_column'
_item.category_id 'TA_constraint_parse_err'
_item.mandatory_code no
_item_type.code 'int'
save_
save__TA_constraint_parse_err.End_line
_item_description.description
;
The line in the torsion angle constraint file where the parse error ended.
;
_item.name '_TA_constraint_parse_err.End_line'
_item.category_id 'TA_constraint_parse_err'
_item.mandatory_code no
_item_type.code 'int'
save_
save__TA_constraint_parse_err.End_column
_item_description.description
;
The column in the torsion angle constraint file where the parse error ended.
;
_item.name '_TA_constraint_parse_err.End_column'
_item.category_id 'TA_constraint_parse_err'
_item.mandatory_code no
_item_type.code 'int'
save_
save__TA_constraint_parse_err.Sf_ID
_item_description.description
;
Pointer to '_Torsion_angle_constraint_list.Sf_ID'
;
_item.name '_TA_constraint_parse_err.Sf_ID'
_item.category_id 'TA_constraint_parse_err'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__TA_constraint_parse_err.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_TA_constraint_parse_err.Entry_ID'
_item.category_id 'TA_constraint_parse_err'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__TA_constraint_parse_err.Torsion_angle_constraint_list_ID
_item_description.description
;
Pointer to '_Torsion_angle_constraint_list.ID'
;
_item.name '_TA_constraint_parse_err.Torsion_angle_constraint_list_ID'
_item.category_id 'TA_constraint_parse_err'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_TA_constraint_parse_file
_category.description
;
Items in the TA_constraint_parse_file category define the files parsed to generate the NMR-STAR file.
;
_category.id 'TA_constraint_parse_file'
loop_
_category_key.name
'_TA_constraint_parse_file.ID'
'_TA_constraint_parse_file.Entry_ID'
'_TA_constraint_parse_file.Torsion_angle_constraint_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'torsion_angle_constraints'
stop_
save_
save__TA_constraint_parse_file.ID
_item_description.description
;
An integer that uniquely defines the file from other files in the list.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_TA_constraint_parse_file.ID' 'TA_constraint_parse_file' yes
'_TA_constraint_conv_err.Parse_file_ID' 'TA_constraint_conv_err' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_TA_constraint_conv_err.Parse_file_ID' '_TA_constraint_parse_file.ID'
stop_
_item_type.code 'int'
save_
save__TA_constraint_parse_file.Name
_item_description.description
;
Name of the file from which the distance constraints were parsed.
;
_item.name '_TA_constraint_parse_file.Name'
_item.category_id 'TA_constraint_parse_file'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__TA_constraint_parse_file.Sf_ID
_item_description.description
;
Pointer to '_Torsion_angle_constraint_list.Sf_ID'
;
_item.name '_TA_constraint_parse_file.Sf_ID'
_item.category_id 'TA_constraint_parse_file'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__TA_constraint_parse_file.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_TA_constraint_parse_file.Entry_ID'
_item.category_id 'TA_constraint_parse_file'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__TA_constraint_parse_file.Torsion_angle_constraint_list_ID
_item_description.description
;
Pointer to '_Torsion_angle_constraint_list.ID'
;
_item.name '_TA_constraint_parse_file.Torsion_angle_constraint_list_ID'
_item.category_id 'TA_constraint_parse_file'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_TA_constraint_conv_err
_category.description
;
Items in the TA_constraint_conv_err category describe errors that occurred in converting the constraints to normalize the data with the atomic coordinates.
;
_category.id 'TA_constraint_conv_err'
loop_
_category_key.name
'_TA_constraint_conv_err.ID'
'_TA_constraint_conv_err.Entry_ID'
'_TA_constraint_conv_err.Torsion_angle_constraint_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'torsion_angle_constraints'
stop_
save_
save__TA_constraint_conv_err.ID
_item_description.description
;
An integer value that uniquely identifies the conversion error.
;
_item.name '_TA_constraint_conv_err.ID'
_item.category_id 'TA_constraint_conv_err'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__TA_constraint_conv_err.Parse_file_ID
_item_description.description
;
Pointer to '_TA_constraint_parse_file.ID'
;
_item.name '_TA_constraint_conv_err.Parse_file_ID'
_item.category_id 'TA_constraint_conv_err'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__TA_constraint_conv_err.Parse_file_constraint_ID
_item_description.description
;
Identifier for the constraint in the parse file that produced a conversion
error.
;
_item.name '_TA_constraint_conv_err.Parse_file_constraint_ID'
_item.category_id 'TA_constraint_conv_err'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__TA_constraint_conv_err.Conv_error_type
_item_description.description
;
Type of constraint conversion error.
;
_item.name '_TA_constraint_conv_err.Conv_error_type'
_item.category_id 'TA_constraint_conv_err'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__TA_constraint_conv_err.Conv_error_note
_item_description.description
;
Text providing additional information regarding a converion error.
;
_item.name '_TA_constraint_conv_err.Conv_error_note'
_item.category_id 'TA_constraint_conv_err'
_item.mandatory_code no
_item_type.code 'text'
save_
save__TA_constraint_conv_err.Sf_ID
_item_description.description
;
Pointer to '_Torsion_angle_constraint_list.Sf_ID'
;
_item.name '_TA_constraint_conv_err.Sf_ID'
_item.category_id 'TA_constraint_conv_err'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__TA_constraint_conv_err.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_TA_constraint_conv_err.Entry_ID'
_item.category_id 'TA_constraint_conv_err'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__TA_constraint_conv_err.Torsion_angle_constraint_list_ID
_item_description.description
;
Pointer to '_Torsion_angle_constraint_list.ID'
;
_item.name '_TA_constraint_conv_err.Torsion_angle_constraint_list_ID'
_item.category_id 'TA_constraint_conv_err'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_RDC_constraint_list
_category.description
;
Items in the RDC_constraint_list category provide information about a list of reported residual dipolar coupling constraint values.
;
_category.id 'RDC_constraint_list'
loop_
_category_key.name
'_RDC_constraint_list.Entry_ID'
'_RDC_constraint_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'RDC_constraints'
stop_
save_
save__RDC_constraint_list.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_RDC_constraint_list.Sf_category'
_item.category_id 'RDC_constraint_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__RDC_constraint_list.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_RDC_constraint_list.Sf_framecode'
_item.category_id 'RDC_constraint_list'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__RDC_constraint_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_RDC_constraint_list.Entry_ID'
_item.category_id 'RDC_constraint_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__RDC_constraint_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_RDC_constraint_list.Sf_ID' 'RDC_constraint_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__RDC_constraint_list.ID
_item_description.description
;
Unique identifier for the list of reported residual dipolar coupling constraints.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_RDC_constraint_list.ID' 'RDC_constraint_list' yes
'_RDC_constraint_expt.RDC_constraint_list_ID' 'RDC_constraint_expt' yes
'_RDC_constraint_software.RDC_constraint_list_ID' 'RDC_constraint_software' yes
'_RDC_constraint.RDC_constraint_list_ID' 'RDC_constraint' yes
'_RDC_constraint_comment_org.RDC_constraint_list_ID' 'RDC_constraint_comment_org' yes
'_RDC_constraint_parse_err.RDC_constraint_list_ID' 'RDC_constraint_parse_err' yes
'_RDC_constraint_parse_file.RDC_constraint_list_ID' 'RDC_constraint_parse_file' yes
'_RDC_constraint_conv_err.RDC_constraint_list_ID' 'RDC_constraint_conv_err' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_RDC_constraint_expt.RDC_constraint_list_ID' '_RDC_constraint_list.ID'
'_RDC_constraint_software.RDC_constraint_list_ID' '_RDC_constraint_list.ID'
'_RDC_constraint.RDC_constraint_list_ID' '_RDC_constraint_list.ID'
'_RDC_constraint_comment_org.RDC_constraint_list_ID' '_RDC_constraint_list.ID'
'_RDC_constraint_parse_err.RDC_constraint_list_ID' '_RDC_constraint_list.ID'
'_RDC_constraint_parse_file.RDC_constraint_list_ID' '_RDC_constraint_list.ID'
'_RDC_constraint_conv_err.RDC_constraint_list_ID' '_RDC_constraint_list.ID'
stop_
_item_type.code 'int'
save_
save__RDC_constraint_list.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_RDC_constraint_list.Name'
_item.category_id 'RDC_constraint_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__RDC_constraint_list.Data_file_name
_item_description.description
;
Name of the file that contains the RDC constraint data.
;
_item.name '_RDC_constraint_list.Data_file_name'
_item.category_id 'RDC_constraint_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__RDC_constraint_list.Constraint_file_ID
_item_description.description
;
Pointer to '_Constraint_file.ID'
;
_item.name '_RDC_constraint_list.Constraint_file_ID'
_item.category_id 'RDC_constraint_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__RDC_constraint_list.Block_ID
_item_description.description
;
Pointer to '_Constraint_file.Block_ID'
;
_item.name '_RDC_constraint_list.Block_ID'
_item.category_id 'RDC_constraint_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__RDC_constraint_list.Potential_type
_item_description.description
;
The potential type used to model the residual dipolar coupling restraints.
;
_item.name '_RDC_constraint_list.Potential_type'
_item.category_id 'RDC_constraint_list'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'code'
loop_
_item_enumeration.value
_item_enumeration.detail
log-harmonic ?
parabolic ?
square-well-parabolic ?
square-well-parabolic-linear ?
upper-bound-parabolic ?
lower-bound-parabolic ?
upper-bound-parabolic-linear ?
lower-bound-parabolic-linear ?
stop_
save_
save__RDC_constraint_list.Constraint_type
_item_description.description
;
The source of the restraints (e.g. 'noe', 'hbond', 'measured'.
;
_item.name '_RDC_constraint_list.Constraint_type'
_item.category_id 'RDC_constraint_list'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'code'
loop_
_item_enumeration.value
_item_enumeration.detail
RDC ?
stop_
save_
save__RDC_constraint_list.Tensor_entity_assembly_ID
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_RDC_constraint_list.Tensor_entity_assembly_ID'
_item.category_id 'RDC_constraint_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__RDC_constraint_list.Tensor_comp_index_ID
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_RDC_constraint_list.Tensor_comp_index_ID'
_item.category_id 'RDC_constraint_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__RDC_constraint_list.Tensor_seq_ID
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_RDC_constraint_list.Tensor_seq_ID'
_item.category_id 'RDC_constraint_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__RDC_constraint_list.Tensor_comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_RDC_constraint_list.Tensor_comp_ID'
_item.category_id 'RDC_constraint_list'
_item.mandatory_code no
_item_type.code 'code'
save_
save__RDC_constraint_list.Tensor_auth_entity_assembly_ID
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number.
;
_item.name '_RDC_constraint_list.Tensor_auth_entity_assembly_ID'
_item.category_id 'RDC_constraint_list'
_item.mandatory_code no
_item_type.code 'code'
save_
save__RDC_constraint_list.Tensor_auth_asym_ID
_item_description.description
;
An alternative identifier for Asym_ID that may be provided by an author.
;
_item.name '_RDC_constraint_list.Tensor_auth_asym_ID'
_item.category_id 'RDC_constraint_list'
_item.mandatory_code no
_item_type.code 'code'
save_
save__RDC_constraint_list.Tensor_auth_seq_ID
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_RDC_constraint_list.Tensor_auth_seq_ID'
_item.category_id 'RDC_constraint_list'
_item.mandatory_code no
_item_type.code 'code'
save_
save__RDC_constraint_list.Tensor_auth_comp_ID
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_RDC_constraint_list.Tensor_auth_comp_ID'
_item.category_id 'RDC_constraint_list'
_item.mandatory_code no
_item_type.code 'code'
save_
save__RDC_constraint_list.Dipolar_constraint_calib_method
_item_description.description
;
Method used to calibrate the values for the residual dipolar coupling constraints.
;
_item.name '_RDC_constraint_list.Dipolar_constraint_calib_method'
_item.category_id 'RDC_constraint_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__RDC_constraint_list.Tensor_magnitude
_item_description.description
;
The magnitude orientational parameter for the tensor.
;
_item.name '_RDC_constraint_list.Tensor_magnitude'
_item.category_id 'RDC_constraint_list'
_item.mandatory_code no
_item_type.code 'float'
save_
save__RDC_constraint_list.Tensor_rhombicity
_item_description.description
;
The rhombicity orientational parameter for the tensor.
;
_item.name '_RDC_constraint_list.Tensor_rhombicity'
_item.category_id 'RDC_constraint_list'
_item.mandatory_code no
_item_type.code 'float'
save_
save__RDC_constraint_list.Mol_align_tensor_axial_sym_mol
_item_description.description
;
The residual dipolar coupling provides geometric information relative to
a common alignment frame. The value for the item Mol_align_tensor_axial_sym_mol
is the axial symmetric component of the alignment tensor (1/3(Azz-(Axx+Ayy)/2).
;
_item.name '_RDC_constraint_list.Mol_align_tensor_axial_sym_mol'
_item.category_id 'RDC_constraint_list'
_item.mandatory_code no
_item_type.code 'float'
save_
save__RDC_constraint_list.Mol_align_tensor_rhombic_mol
_item_description.description
;
The residual dipolar coupling provides geometric information relative to
a common alignment frame. The value for the item Mol_align_tensor_rhombic_mol
is the rhombic component of the alignment tensor (1/3(Axx-Ayy)).
;
_item.name '_RDC_constraint_list.Mol_align_tensor_rhombic_mol'
_item.category_id 'RDC_constraint_list'
_item.mandatory_code no
_item_type.code 'float'
save_
save__RDC_constraint_list.General_order_param_int_motions
_item_description.description
;
The residual dipolar coupling provides geometric information relative to
a common alignment frame. The value for the item General_order_param_int_motions
is S, the local order parameter for internal motions.
;
_item.name '_RDC_constraint_list.General_order_param_int_motions'
_item.category_id 'RDC_constraint_list'
_item.mandatory_code no
_item_type.code 'float'
save_
save__RDC_constraint_list.Bond_length_usage_flag
_item_description.description
;
A flag indicating whether unique residue bond length values were used in
calculating the RDC constraints.
;
_item.name '_RDC_constraint_list.Bond_length_usage_flag'
_item.category_id 'RDC_constraint_list'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
yes
;
stop_
save_
save__RDC_constraint_list.Assumed_H_N_bond_length
_item_description.description
;
Length assumed for the H-N bond length.
;
_item.name '_RDC_constraint_list.Assumed_H_N_bond_length'
_item.category_id 'RDC_constraint_list'
_item.mandatory_code no
_item_type.code 'float'
save_
save__RDC_constraint_list.Assumed_H_C_bond_length
_item_description.description
;
Length assumed for the H-C bond length.
;
_item.name '_RDC_constraint_list.Assumed_H_C_bond_length'
_item.category_id 'RDC_constraint_list'
_item.mandatory_code no
_item_type.code 'float'
save_
save__RDC_constraint_list.Assumed_C_N_bond_length
_item_description.description
;
Length assumed for the C-N bond length.
;
_item.name '_RDC_constraint_list.Assumed_C_N_bond_length'
_item.category_id 'RDC_constraint_list'
_item.mandatory_code no
_item_type.code 'float'
save_
save__RDC_constraint_list.Data_file_format
_item_description.description
;
File format for the deposited residual dipolar coupling restraints.
;
_item.name '_RDC_constraint_list.Data_file_format'
_item.category_id 'RDC_constraint_list'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
XPLOR
;
stop_
save_
save__RDC_constraint_list.Details
_item_description.description
;
Text description providing additional information about the reported residual
dipolar coupling constraints.
;
_item.name '_RDC_constraint_list.Details'
_item.category_id 'RDC_constraint_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save__RDC_constraint_list.Text_data_format
_item_description.description
;
The data format used to represent the residual dipolar coupling data as
ASCII text in the text block that is the value to the '_RDC_constraint_list.Text_data'
tag.
;
_item.name '_RDC_constraint_list.Text_data_format'
_item.category_id 'RDC_constraint_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__RDC_constraint_list.Text_data
_item_description.description
;
A set of residual dipolar coupling data formatted as ASCII text.
;
_item.name '_RDC_constraint_list.Text_data'
_item.category_id 'RDC_constraint_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save_RDC_constraint_expt
_category.description
;
Items in the RDC_constraint_expt category provide pointers to the NMR experiments and samples used to collect the data for a set of reported RDC constraints.
;
_category.id 'RDC_constraint_expt'
loop_
_category_key.name
'_RDC_constraint_expt.Experiment_ID'
'_RDC_constraint_expt.Entry_ID'
'_RDC_constraint_expt.RDC_constraint_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'RDC_constraints'
stop_
save_
save__RDC_constraint_expt.Experiment_ID
_item_description.description
;
Pointer to '_Experiment.ID'
;
_item.name '_RDC_constraint_expt.Experiment_ID'
_item.category_id 'RDC_constraint_expt'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__RDC_constraint_expt.Experiment_name
_item_description.description
;
Pointer to a saveframe of the category 'NMR_spectrometer_expt'
;
_item.name '_RDC_constraint_expt.Experiment_name'
_item.category_id 'RDC_constraint_expt'
_item.mandatory_code no
_item_type.code 'line'
save_
save__RDC_constraint_expt.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_RDC_constraint_expt.Method_ID'
_item.category_id 'RDC_constraint_expt'
_item.mandatory_code no
_item_type.code 'int'
save_
save__RDC_constraint_expt.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_RDC_constraint_expt.Method_label'
_item.category_id 'RDC_constraint_expt'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__RDC_constraint_expt.Sample_ID
_item_description.description
;
Pointer to '_Sample.ID'
;
_item.name '_RDC_constraint_expt.Sample_ID'
_item.category_id 'RDC_constraint_expt'
_item.mandatory_code no
_item_type.code 'int'
save_
save__RDC_constraint_expt.Sample_label
_item_description.description
;
Sample(s) used in deriving the data
;
_item.name '_RDC_constraint_expt.Sample_label'
_item.category_id 'RDC_constraint_expt'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__RDC_constraint_expt.Sample_state
_item_description.description
;
Physical state of the sample either anisotropic or isotropic.
;
_item.name '_RDC_constraint_expt.Sample_state'
_item.category_id 'RDC_constraint_expt'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
isotropic ?
anisotropic ?
solid ?
stop_
save_
save__RDC_constraint_expt.Sf_ID
_item_description.description
;
Pointer to '_RDC_constraint_list.Sf_ID'
;
_item.name '_RDC_constraint_expt.Sf_ID'
_item.category_id 'RDC_constraint_expt'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__RDC_constraint_expt.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_RDC_constraint_expt.Entry_ID'
_item.category_id 'RDC_constraint_expt'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__RDC_constraint_expt.RDC_constraint_list_ID
_item_description.description
;
Pointer to '_RDC_constraint_list.ID'
;
_item.name '_RDC_constraint_expt.RDC_constraint_list_ID'
_item.category_id 'RDC_constraint_expt'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_RDC_constraint_software
_category.description
;
Items in the RDC_constraint_software category provide pointers to the software category and methods category where descriptions of software applications and methods can be found.
;
_category.id 'RDC_constraint_software'
loop_
_category_key.name
'_RDC_constraint_software.Software_ID'
'_RDC_constraint_software.Entry_ID'
'_RDC_constraint_software.RDC_constraint_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'RDC_constraints'
stop_
save_
save__RDC_constraint_software.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_RDC_constraint_software.Software_ID'
_item.category_id 'RDC_constraint_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__RDC_constraint_software.Software_label
_item_description.description
;
Pointer to a saveframe of the category 'software'
;
_item.name '_RDC_constraint_software.Software_label'
_item.category_id 'RDC_constraint_software'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__RDC_constraint_software.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_RDC_constraint_software.Method_ID'
_item.category_id 'RDC_constraint_software'
_item.mandatory_code no
_item_type.code 'int'
save_
save__RDC_constraint_software.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_RDC_constraint_software.Method_label'
_item.category_id 'RDC_constraint_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__RDC_constraint_software.Sf_ID
_item_description.description
;
Pointer to '_RDC_constraint_list.Sf_ID'
;
_item.name '_RDC_constraint_software.Sf_ID'
_item.category_id 'RDC_constraint_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__RDC_constraint_software.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_RDC_constraint_software.Entry_ID'
_item.category_id 'RDC_constraint_software'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__RDC_constraint_software.RDC_constraint_list_ID
_item_description.description
;
Pointer to '_RDC_constraint_list.ID'
;
_item.name '_RDC_constraint_software.RDC_constraint_list_ID'
_item.category_id 'RDC_constraint_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_RDC_constraint
_category.description
;
Items in the RDC_constraint category describe the residual dipolar coupling values used as constraints to calculate the structure of a molecular assembly.
;
_category.id 'RDC_constraint'
loop_
_category_key.name
'_RDC_constraint.Index_ID'
'_RDC_constraint.Entry_ID'
'_RDC_constraint.RDC_constraint_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'RDC_constraints'
stop_
save_
save__RDC_constraint.Index_ID
_item_description.description
;
Unique identifier for a row in the RDC constraint table.
;
_item.name '_RDC_constraint.Index_ID'
_item.category_id 'RDC_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__RDC_constraint.ID
_item_description.description
;
Unique identifier for the reported residual dipolar coupling constraint.
;
_item.name '_RDC_constraint.ID'
_item.category_id 'RDC_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__RDC_constraint.Combination_ID
_item_description.description
;
An identifier for a constraint item combination within an RDC constraint.
Constraint items with the same constraint.Combination_id must be part of the
same constraint. When calculating a constraint they are AND-ed together, while contributions
with different constraint.combination_id (or none) are OR-ed.
;
_item.name '_RDC_constraint.Combination_ID'
_item.category_id 'RDC_constraint'
_item.mandatory_code no
_item_type.code 'int'
save_
save__RDC_constraint.Assembly_atom_ID_1
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_RDC_constraint.Assembly_atom_ID_1'
_item.category_id 'RDC_constraint'
_item.mandatory_code no
_item_type.code 'int'
save_
save__RDC_constraint.Entity_assembly_ID_1
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_RDC_constraint.Entity_assembly_ID_1'
_item.category_id 'RDC_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__RDC_constraint.Entity_ID_1
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_RDC_constraint.Entity_ID_1'
_item.category_id 'RDC_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__RDC_constraint.Comp_index_ID_1
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_RDC_constraint.Comp_index_ID_1'
_item.category_id 'RDC_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__RDC_constraint.Seq_ID_1
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_RDC_constraint.Seq_ID_1'
_item.category_id 'RDC_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__RDC_constraint.Comp_ID_1
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_RDC_constraint.Comp_ID_1'
_item.category_id 'RDC_constraint'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__RDC_constraint.Atom_ID_1
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_RDC_constraint.Atom_ID_1'
_item.category_id 'RDC_constraint'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__RDC_constraint.Atom_type_1
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_RDC_constraint.Atom_type_1'
_item.category_id 'RDC_constraint'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__RDC_constraint.Atom_isotope_number_1
_item_description.description
;
The mass number for the chemical element defined by the tag '_Atom_type'
or any of its related tags.
;
_item.name '_RDC_constraint.Atom_isotope_number_1'
_item.category_id 'RDC_constraint'
_item.mandatory_code no
_item_type.code 'int'
save_
save__RDC_constraint.Resonance_ID_1
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_RDC_constraint.Resonance_ID_1'
_item.category_id 'RDC_constraint'
_item.mandatory_code no
_item_type.code 'int'
save_
save__RDC_constraint.Assembly_atom_ID_2
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_RDC_constraint.Assembly_atom_ID_2'
_item.category_id 'RDC_constraint'
_item.mandatory_code no
_item_type.code 'int'
save_
save__RDC_constraint.Entity_assembly_ID_2
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_RDC_constraint.Entity_assembly_ID_2'
_item.category_id 'RDC_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__RDC_constraint.Entity_ID_2
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_RDC_constraint.Entity_ID_2'
_item.category_id 'RDC_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__RDC_constraint.Comp_index_ID_2
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_RDC_constraint.Comp_index_ID_2'
_item.category_id 'RDC_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__RDC_constraint.Seq_ID_2
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_RDC_constraint.Seq_ID_2'
_item.category_id 'RDC_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__RDC_constraint.Comp_ID_2
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_RDC_constraint.Comp_ID_2'
_item.category_id 'RDC_constraint'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__RDC_constraint.Atom_ID_2
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_RDC_constraint.Atom_ID_2'
_item.category_id 'RDC_constraint'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__RDC_constraint.Atom_type_2
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_RDC_constraint.Atom_type_2'
_item.category_id 'RDC_constraint'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__RDC_constraint.Atom_isotope_number_2
_item_description.description
;
The mass number for the chemical element defined by the tag '_Atom_type'
or any of its related tags.
;
_item.name '_RDC_constraint.Atom_isotope_number_2'
_item.category_id 'RDC_constraint'
_item.mandatory_code no
_item_type.code 'int'
save_
save__RDC_constraint.Resonance_ID_2
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_RDC_constraint.Resonance_ID_2'
_item.category_id 'RDC_constraint'
_item.mandatory_code no
_item_type.code 'int'
save_
save__RDC_constraint.Weight
_item_description.description
;
The weighting value applied to the residual dipolar coupling constraint.
;
_item.name '_RDC_constraint.Weight'
_item.category_id 'RDC_constraint'
_item.mandatory_code no
_item_type.code 'float'
save_
save__RDC_constraint.RDC_val
_item_description.description
;
Value for the residual dipolar coupling constraint.
;
_item.name '_RDC_constraint.RDC_val'
_item.category_id 'RDC_constraint'
_item.mandatory_code yes
_item_type.code 'float'
save_
save__RDC_constraint.RDC_val_err
_item_description.description
;
The estimated error in the RDC constraint value.
;
_item.name '_RDC_constraint.RDC_val_err'
_item.category_id 'RDC_constraint'
_item.mandatory_code no
_item_type.code 'float'
save_
save__RDC_constraint.Target_value
_item_description.description
;
The target value applied for this residual dipolar coupling constraint.
;
_item.name '_RDC_constraint.Target_value'
_item.category_id 'RDC_constraint'
_item.mandatory_code no
_item_type.code 'float'
save_
save__RDC_constraint.Target_value_uncertainty
_item_description.description
;
The uncertainty in the target value applied for this residual dipolar coupling
constraint.
;
_item.name '_RDC_constraint.Target_value_uncertainty'
_item.category_id 'RDC_constraint'
_item.mandatory_code no
_item_type.code 'float'
save_
save__RDC_constraint.RDC_lower_bound
_item_description.description
;
Value for the lower bound on the residual dipolar coupling constraint.
;
_item.name '_RDC_constraint.RDC_lower_bound'
_item.category_id 'RDC_constraint'
_item.mandatory_code no
_item_type.code 'float'
save_
save__RDC_constraint.RDC_upper_bound
_item_description.description
;
Value for the upper bound on the residual dipolar coupling constraint.
;
_item.name '_RDC_constraint.RDC_upper_bound'
_item.category_id 'RDC_constraint'
_item.mandatory_code no
_item_type.code 'float'
save_
save__RDC_constraint.RDC_lower_linear_limit
_item_description.description
;
The lower limit for the linear residual dipolar coupling constraint.
;
_item.name '_RDC_constraint.RDC_lower_linear_limit'
_item.category_id 'RDC_constraint'
_item.mandatory_code no
_item_type.code 'float'
save_
save__RDC_constraint.RDC_upper_linear_limit
_item_description.description
;
The upper limit for the linear residual dipolar coupling constraint.
;
_item.name '_RDC_constraint.RDC_upper_linear_limit'
_item.category_id 'RDC_constraint'
_item.mandatory_code no
_item_type.code 'float'
save_
save__RDC_constraint.RDC_val_scale_factor
_item_description.description
;
Scaling factor used to normalize the residual dipolar coupling constraint.
;
_item.name '_RDC_constraint.RDC_val_scale_factor'
_item.category_id 'RDC_constraint'
_item.mandatory_code no
_item_type.code 'float'
save_
save__RDC_constraint.RDC_bond_length
_item_description.description
;
Bond length value used in calculating the RDC constraint value.
;
_item.name '_RDC_constraint.RDC_bond_length'
_item.category_id 'RDC_constraint'
_item.mandatory_code no
_item_type.code 'float'
save_
save__RDC_constraint.RDC_distant_dependent
_item_description.description
;
This value shows whether the restraint value depends on a variable distance.
;
_item.name '_RDC_constraint.RDC_distant_dependent'
_item.category_id 'RDC_constraint'
_item.mandatory_code no
_item_type.code 'yes_no'
save_
save__RDC_constraint.Source_experiment_ID
_item_description.description
;
Pointer to '_Experiment.ID'
;
_item.name '_RDC_constraint.Source_experiment_ID'
_item.category_id 'RDC_constraint'
_item.mandatory_code no
_item_type.code 'int'
save_
save__RDC_constraint.PDB_record_ID_1
_item_description.description
;
The value is an integer that identifies a record in the atom_site list.
This is a place holder for the atom record number extracted from a PDB formatted file.
;
_item.name '_RDC_constraint.PDB_record_ID_1'
_item.category_id 'RDC_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
14034
;
stop_
save_
save__RDC_constraint.PDB_model_num_1
_item_description.description
;
PDB model number.
;
_item.name '_RDC_constraint.PDB_model_num_1'
_item.category_id 'RDC_constraint'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__RDC_constraint.PDB_strand_ID_1
_item_description.description
;
PDB strand id.
;
_item.name '_RDC_constraint.PDB_strand_ID_1'
_item.category_id 'RDC_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
A
;
stop_
save_
save__RDC_constraint.PDB_ins_code_1
_item_description.description
;
PDB insertion code.
;
_item.name '_RDC_constraint.PDB_ins_code_1'
_item.category_id 'RDC_constraint'
_item.mandatory_code no
_item_type.code 'code'
save_
save__RDC_constraint.PDB_residue_no_1
_item_description.description
;
PDB residue number.
;
_item.name '_RDC_constraint.PDB_residue_no_1'
_item.category_id 'RDC_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
6
;
stop_
save_
save__RDC_constraint.PDB_residue_name_1
_item_description.description
;
PDB residue name.
;
_item.name '_RDC_constraint.PDB_residue_name_1'
_item.category_id 'RDC_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
TYR
;
stop_
save_
save__RDC_constraint.PDB_atom_name_1
_item_description.description
;
PDB atom name.
;
_item.name '_RDC_constraint.PDB_atom_name_1'
_item.category_id 'RDC_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
CD1
;
stop_
save_
save__RDC_constraint.PDB_record_ID_2
_item_description.description
;
The value is an integer that identifies a record in the atom_site list.
This is a place holder for the atom record number extracted from a PDB formatted file.
;
_item.name '_RDC_constraint.PDB_record_ID_2'
_item.category_id 'RDC_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
14034
;
stop_
save_
save__RDC_constraint.PDB_model_num_2
_item_description.description
;
PDB model number.
;
_item.name '_RDC_constraint.PDB_model_num_2'
_item.category_id 'RDC_constraint'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
1
;
stop_
save_
save__RDC_constraint.PDB_strand_ID_2
_item_description.description
;
PDB strand id.
;
_item.name '_RDC_constraint.PDB_strand_ID_2'
_item.category_id 'RDC_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
A
;
stop_
save_
save__RDC_constraint.PDB_ins_code_2
_item_description.description
;
PDB insertion code.
;
_item.name '_RDC_constraint.PDB_ins_code_2'
_item.category_id 'RDC_constraint'
_item.mandatory_code no
_item_type.code 'code'
save_
save__RDC_constraint.PDB_residue_no_2
_item_description.description
;
PDB residue number.
;
_item.name '_RDC_constraint.PDB_residue_no_2'
_item.category_id 'RDC_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
6
;
stop_
save_
save__RDC_constraint.PDB_residue_name_2
_item_description.description
;
PDB residue name.
;
_item.name '_RDC_constraint.PDB_residue_name_2'
_item.category_id 'RDC_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
TYR
;
stop_
save_
save__RDC_constraint.PDB_atom_name_2
_item_description.description
;
PDB atom name.
;
_item.name '_RDC_constraint.PDB_atom_name_2'
_item.category_id 'RDC_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
CD1
;
stop_
save_
save__RDC_constraint.Auth_entity_assembly_ID_1
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number.
;
_item.name '_RDC_constraint.Auth_entity_assembly_ID_1'
_item.category_id 'RDC_constraint'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
2
;
stop_
save_
save__RDC_constraint.Auth_asym_ID_1
_item_description.description
;
An alternative identifier for Asym_ID that may be provided by an author.
;
_item.name '_RDC_constraint.Auth_asym_ID_1'
_item.category_id 'RDC_constraint'
_item.mandatory_code no
_item_type.code 'code'
save_
save__RDC_constraint.Auth_chain_ID_1
_item_description.description
;
Author assigned chain ID
;
_item.name '_RDC_constraint.Auth_chain_ID_1'
_item.category_id 'RDC_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
A
;
stop_
save_
save__RDC_constraint.Auth_seq_ID_1
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_RDC_constraint.Auth_seq_ID_1'
_item.category_id 'RDC_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__RDC_constraint.Auth_comp_ID_1
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_RDC_constraint.Auth_comp_ID_1'
_item.category_id 'RDC_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__RDC_constraint.Auth_atom_ID_1
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_RDC_constraint.Auth_atom_ID_1'
_item.category_id 'RDC_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__RDC_constraint.Auth_alt_ID_1
_item_description.description
;
Author's alternate location identifier.
;
_item.name '_RDC_constraint.Auth_alt_ID_1'
_item.category_id 'RDC_constraint'
_item.mandatory_code no
_item_type.code 'code'
save_
save__RDC_constraint.Auth_atom_name_1
_item_description.description
;
Author's atom name.
;
_item.name '_RDC_constraint.Auth_atom_name_1'
_item.category_id 'RDC_constraint'
_item.mandatory_code no
_item_type.code 'atcode'
save_
save__RDC_constraint.Auth_entity_assembly_ID_2
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number.
;
_item.name '_RDC_constraint.Auth_entity_assembly_ID_2'
_item.category_id 'RDC_constraint'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
2
;
stop_
save_
save__RDC_constraint.Auth_asym_ID_2
_item_description.description
;
An alternative identifier for Asym_ID that may be provided by an author.
;
_item.name '_RDC_constraint.Auth_asym_ID_2'
_item.category_id 'RDC_constraint'
_item.mandatory_code no
_item_type.code 'code'
save_
save__RDC_constraint.Auth_chain_ID_2
_item_description.description
;
Author assigned chain ID
;
_item.name '_RDC_constraint.Auth_chain_ID_2'
_item.category_id 'RDC_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
A
;
stop_
save_
save__RDC_constraint.Auth_seq_ID_2
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_RDC_constraint.Auth_seq_ID_2'
_item.category_id 'RDC_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__RDC_constraint.Auth_comp_ID_2
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_RDC_constraint.Auth_comp_ID_2'
_item.category_id 'RDC_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__RDC_constraint.Auth_atom_ID_2
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_RDC_constraint.Auth_atom_ID_2'
_item.category_id 'RDC_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__RDC_constraint.Auth_alt_ID_2
_item_description.description
;
Author's alternate location identifier.
;
_item.name '_RDC_constraint.Auth_alt_ID_2'
_item.category_id 'RDC_constraint'
_item.mandatory_code no
_item_type.code 'code'
save_
save__RDC_constraint.Auth_atom_name_2
_item_description.description
;
Author's atom name.
;
_item.name '_RDC_constraint.Auth_atom_name_2'
_item.category_id 'RDC_constraint'
_item.mandatory_code no
_item_type.code 'atcode'
save_
save__RDC_constraint.Sf_ID
_item_description.description
;
Pointer to '_RDC_constraint_list.Sf_ID'
;
_item.name '_RDC_constraint.Sf_ID'
_item.category_id 'RDC_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__RDC_constraint.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_RDC_constraint.Entry_ID'
_item.category_id 'RDC_constraint'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__RDC_constraint.RDC_constraint_list_ID
_item_description.description
;
Pointer to '_RDC_constraint_list.ID'
;
_item.name '_RDC_constraint.RDC_constraint_list_ID'
_item.category_id 'RDC_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_RDC_constraint_comment_org
_category.description
;
Items in the RDC_constraint_comment_org category provide original comments extracted from constraint files containing residual dipolar coupling constraint values.
;
_category.id 'RDC_constraint_comment_org'
loop_
_category_key.name
'_RDC_constraint_comment_org.ID'
'_RDC_constraint_comment_org.Entry_ID'
'_RDC_constraint_comment_org.RDC_constraint_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'RDC_constraints'
stop_
save_
save__RDC_constraint_comment_org.ID
_item_description.description
;
An integer value that uniquely identifies the comment extracted from the
distance constraint file.
;
_item.name '_RDC_constraint_comment_org.ID'
_item.category_id 'RDC_constraint_comment_org'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__RDC_constraint_comment_org.Comment_text
_item_description.description
;
The text of the comment parsed from the RDC constraint file.
;
_item.name '_RDC_constraint_comment_org.Comment_text'
_item.category_id 'RDC_constraint_comment_org'
_item.mandatory_code yes
_item_type.code 'text'
save_
save__RDC_constraint_comment_org.Comment_begin_line
_item_description.description
;
The line in the RDC constraint file where the comment begins.
;
_item.name '_RDC_constraint_comment_org.Comment_begin_line'
_item.category_id 'RDC_constraint_comment_org'
_item.mandatory_code no
_item_type.code 'int'
save_
save__RDC_constraint_comment_org.Comment_begin_column
_item_description.description
;
The column in the RDC constraint file where the comment begins.
;
_item.name '_RDC_constraint_comment_org.Comment_begin_column'
_item.category_id 'RDC_constraint_comment_org'
_item.mandatory_code no
_item_type.code 'int'
save_
save__RDC_constraint_comment_org.Comment_end_line
_item_description.description
;
The line in the RDC constraint file where the comment ends.
;
_item.name '_RDC_constraint_comment_org.Comment_end_line'
_item.category_id 'RDC_constraint_comment_org'
_item.mandatory_code no
_item_type.code 'int'
save_
save__RDC_constraint_comment_org.Comment_end_column
_item_description.description
;
The column in the RDC constraint file where the comment ends.
;
_item.name '_RDC_constraint_comment_org.Comment_end_column'
_item.category_id 'RDC_constraint_comment_org'
_item.mandatory_code no
_item_type.code 'int'
save_
save__RDC_constraint_comment_org.Sf_ID
_item_description.description
;
Pointer to '_RDC_constraint_list.Sf_ID'
;
_item.name '_RDC_constraint_comment_org.Sf_ID'
_item.category_id 'RDC_constraint_comment_org'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__RDC_constraint_comment_org.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_RDC_constraint_comment_org.Entry_ID'
_item.category_id 'RDC_constraint_comment_org'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__RDC_constraint_comment_org.RDC_constraint_list_ID
_item_description.description
;
Pointer to '_RDC_constraint_list.ID'
;
_item.name '_RDC_constraint_comment_org.RDC_constraint_list_ID'
_item.category_id 'RDC_constraint_comment_org'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_RDC_constraint_parse_err
_category.description
;
Items in the RDC_constraint_parse_err category define the content and position of a segment of a residual dipolar coupling constraint file that could not be parsed into NMR-STAR format.
;
_category.id 'RDC_constraint_parse_err'
loop_
_category_key.name
'_RDC_constraint_parse_err.ID'
'_RDC_constraint_parse_err.Entry_ID'
'_RDC_constraint_parse_err.RDC_constraint_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'RDC_constraints'
stop_
save_
save__RDC_constraint_parse_err.ID
_item_description.description
;
An integer value that uniquely identifies the error that occurred in parsing
the RDC constaint file.
;
_item.name '_RDC_constraint_parse_err.ID'
_item.category_id 'RDC_constraint_parse_err'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__RDC_constraint_parse_err.Content
_item_description.description
;
The text content of the parse error.
;
_item.name '_RDC_constraint_parse_err.Content'
_item.category_id 'RDC_constraint_parse_err'
_item.mandatory_code yes
_item_type.code 'text'
save_
save__RDC_constraint_parse_err.Begin_line
_item_description.description
;
The line in the RDC constraint file where the parse error began.
;
_item.name '_RDC_constraint_parse_err.Begin_line'
_item.category_id 'RDC_constraint_parse_err'
_item.mandatory_code no
_item_type.code 'int'
save_
save__RDC_constraint_parse_err.Begin_column
_item_description.description
;
The column in the RDC constraint file where the parse error began.
;
_item.name '_RDC_constraint_parse_err.Begin_column'
_item.category_id 'RDC_constraint_parse_err'
_item.mandatory_code no
_item_type.code 'int'
save_
save__RDC_constraint_parse_err.End_line
_item_description.description
;
The line in the RDC constraint file where the parse error ended.
;
_item.name '_RDC_constraint_parse_err.End_line'
_item.category_id 'RDC_constraint_parse_err'
_item.mandatory_code no
_item_type.code 'int'
save_
save__RDC_constraint_parse_err.End_column
_item_description.description
;
The column in the RDC constraint file where the parse error ended.
;
_item.name '_RDC_constraint_parse_err.End_column'
_item.category_id 'RDC_constraint_parse_err'
_item.mandatory_code no
_item_type.code 'int'
save_
save__RDC_constraint_parse_err.Sf_ID
_item_description.description
;
Pointer to '_RDC_constraint_list.Sf_ID'
;
_item.name '_RDC_constraint_parse_err.Sf_ID'
_item.category_id 'RDC_constraint_parse_err'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__RDC_constraint_parse_err.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_RDC_constraint_parse_err.Entry_ID'
_item.category_id 'RDC_constraint_parse_err'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__RDC_constraint_parse_err.RDC_constraint_list_ID
_item_description.description
;
Pointer to '_RDC_constraint_list.ID'
;
_item.name '_RDC_constraint_parse_err.RDC_constraint_list_ID'
_item.category_id 'RDC_constraint_parse_err'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_RDC_constraint_parse_file
_category.description
;
Items in the RDC_constraint_parse_file category define the files parsed to generate the NMR-STAR file.
;
_category.id 'RDC_constraint_parse_file'
loop_
_category_key.name
'_RDC_constraint_parse_file.ID'
'_RDC_constraint_parse_file.Entry_ID'
'_RDC_constraint_parse_file.RDC_constraint_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'RDC_constraints'
stop_
save_
save__RDC_constraint_parse_file.ID
_item_description.description
;
An integer that uniquely defines the file from other files in the list.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_RDC_constraint_parse_file.ID' 'RDC_constraint_parse_file' yes
'_RDC_constraint_conv_err.RDC_constr_parse_file_ID' 'RDC_constraint_conv_err' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_RDC_constraint_conv_err.RDC_constr_parse_file_ID' '_RDC_constraint_parse_file.ID'
stop_
_item_type.code 'int'
save_
save__RDC_constraint_parse_file.Name
_item_description.description
;
Name of the file from which the distance constraints were parsed.
;
_item.name '_RDC_constraint_parse_file.Name'
_item.category_id 'RDC_constraint_parse_file'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__RDC_constraint_parse_file.Sf_ID
_item_description.description
;
Pointer to '_RDC_constraint_list.Sf_ID'
;
_item.name '_RDC_constraint_parse_file.Sf_ID'
_item.category_id 'RDC_constraint_parse_file'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__RDC_constraint_parse_file.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_RDC_constraint_parse_file.Entry_ID'
_item.category_id 'RDC_constraint_parse_file'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__RDC_constraint_parse_file.RDC_constraint_list_ID
_item_description.description
;
Pointer to '_RDC_constraint_list.ID'
;
_item.name '_RDC_constraint_parse_file.RDC_constraint_list_ID'
_item.category_id 'RDC_constraint_parse_file'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_RDC_constraint_conv_err
_category.description
;
Items in the RDC_constraint_conv_err category describe errors that occurred in converting the constraints to normalize the data with the atomic coordinates.
;
_category.id 'RDC_constraint_conv_err'
loop_
_category_key.name
'_RDC_constraint_conv_err.ID'
'_RDC_constraint_conv_err.Entry_ID'
'_RDC_constraint_conv_err.RDC_constraint_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'RDC_constraints'
stop_
save_
save__RDC_constraint_conv_err.ID
_item_description.description
;
An integer value that uniquely identifies the conversion error.
;
_item.name '_RDC_constraint_conv_err.ID'
_item.category_id 'RDC_constraint_conv_err'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__RDC_constraint_conv_err.RDC_constr_parse_file_ID
_item_description.description
;
Pointer to '_RDC_constraint_parse_file.ID'
;
_item.name '_RDC_constraint_conv_err.RDC_constr_parse_file_ID'
_item.category_id 'RDC_constraint_conv_err'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__RDC_constraint_conv_err.Parse_file_constraint_ID
_item_description.description
;
Identifier for the constraint in the parse file that produced a conversion
error.
;
_item.name '_RDC_constraint_conv_err.Parse_file_constraint_ID'
_item.category_id 'RDC_constraint_conv_err'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__RDC_constraint_conv_err.Conv_error_type
_item_description.description
;
Type of constraint conversion error.
;
_item.name '_RDC_constraint_conv_err.Conv_error_type'
_item.category_id 'RDC_constraint_conv_err'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__RDC_constraint_conv_err.Conv_error_note
_item_description.description
;
Text providing additional information regarding a conversion error.
;
_item.name '_RDC_constraint_conv_err.Conv_error_note'
_item.category_id 'RDC_constraint_conv_err'
_item.mandatory_code no
_item_type.code 'text'
save_
save__RDC_constraint_conv_err.Sf_ID
_item_description.description
;
Pointer to '_RDC_constraint_list.Sf_ID'
;
_item.name '_RDC_constraint_conv_err.Sf_ID'
_item.category_id 'RDC_constraint_conv_err'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__RDC_constraint_conv_err.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_RDC_constraint_conv_err.Entry_ID'
_item.category_id 'RDC_constraint_conv_err'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__RDC_constraint_conv_err.RDC_constraint_list_ID
_item_description.description
;
Pointer to '_RDC_constraint_list.ID'
;
_item.name '_RDC_constraint_conv_err.RDC_constraint_list_ID'
_item.category_id 'RDC_constraint_conv_err'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_J_three_bond_constraint_list
_category.description
;
Items in the J_three_bond_constraint_list category provide information about a list of reported scalar three bond coupling constant constraint values.
;
_category.id 'J_three_bond_constraint_list'
loop_
_category_key.name
'_J_three_bond_constraint_list.Entry_ID'
'_J_three_bond_constraint_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'J_three_bond_constraints'
stop_
save_
save__J_three_bond_constraint_list.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_J_three_bond_constraint_list.Sf_category'
_item.category_id 'J_three_bond_constraint_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__J_three_bond_constraint_list.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_J_three_bond_constraint_list.Sf_framecode'
_item.category_id 'J_three_bond_constraint_list'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__J_three_bond_constraint_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_J_three_bond_constraint_list.Entry_ID'
_item.category_id 'J_three_bond_constraint_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__J_three_bond_constraint_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_J_three_bond_constraint_list.Sf_ID' 'J_three_bond_constraint_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__J_three_bond_constraint_list.ID
_item_description.description
;
Unique identifier for the list of reported three bond scalar coupling constraints.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_J_three_bond_constraint_list.ID' 'J_three_bond_constraint_list' yes
'_J_three_bond_constraint_expt.J_three_bond_constraint_list_ID' 'J_three_bond_constraint_expt' yes
'_J_three_bond_constraint_software.J_three_bond_constraint_list_ID' 'J_three_bond_constraint_software' yes
'_J_three_bond_constraint.J_three_bond_constraint_list_ID' 'J_three_bond_constraint' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_J_three_bond_constraint_expt.J_three_bond_constraint_list_ID' '_J_three_bond_constraint_list.ID'
'_J_three_bond_constraint_software.J_three_bond_constraint_list_ID' '_J_three_bond_constraint_list.ID'
'_J_three_bond_constraint.J_three_bond_constraint_list_ID' '_J_three_bond_constraint_list.ID'
stop_
_item_type.code 'int'
save_
save__J_three_bond_constraint_list.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_J_three_bond_constraint_list.Name'
_item.category_id 'J_three_bond_constraint_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__J_three_bond_constraint_list.Data_file_name
_item_description.description
;
Name of the file that contains the J-three bond coupling constant constraints.
;
_item.name '_J_three_bond_constraint_list.Data_file_name'
_item.category_id 'J_three_bond_constraint_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__J_three_bond_constraint_list.Data_file_format
_item_description.description
;
File format for the J-three bond coupling constant constraints.
;
_item.name '_J_three_bond_constraint_list.Data_file_format'
_item.category_id 'J_three_bond_constraint_list'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
XPLOR
;
stop_
save_
save__J_three_bond_constraint_list.Constraint_file_ID
_item_description.description
;
Pointer to '_Constraint_file.ID'
;
_item.name '_J_three_bond_constraint_list.Constraint_file_ID'
_item.category_id 'J_three_bond_constraint_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__J_three_bond_constraint_list.Block_ID
_item_description.description
;
Pointer to '_Constraint_file.Block_ID'
;
_item.name '_J_three_bond_constraint_list.Block_ID'
_item.category_id 'J_three_bond_constraint_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__J_three_bond_constraint_list.Text_data_format
_item_description.description
;
The data format used to represent the J three bond constraints data as
ASCII text in the text block that is the value to the '_J_three_bond_constraint_list.Text_data'
tag.
;
_item.name '_J_three_bond_constraint_list.Text_data_format'
_item.category_id 'J_three_bond_constraint_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__J_three_bond_constraint_list.Text_data
_item_description.description
;
A set of J-three bond coupling data formatted as ASCII text.
;
_item.name '_J_three_bond_constraint_list.Text_data'
_item.category_id 'J_three_bond_constraint_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save__J_three_bond_constraint_list.Details
_item_description.description
;
Text description providing additional information about the reported J
three bond constraints.
;
_item.name '_J_three_bond_constraint_list.Details'
_item.category_id 'J_three_bond_constraint_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save_J_three_bond_constraint_expt
_category.description
;
Items in the J_three_bond_constraint_expt category provide pointers to the NMR experiments and samples used to collect the data for a set of J three bond constraints.
;
_category.id 'J_three_bond_constraint_expt'
loop_
_category_key.name
'_J_three_bond_constraint_expt.Experiment_ID'
'_J_three_bond_constraint_expt.Entry_ID'
'_J_three_bond_constraint_expt.J_three_bond_constraint_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'J_three_bond_constraints'
stop_
save_
save__J_three_bond_constraint_expt.Experiment_ID
_item_description.description
;
Pointer to '_Experiment.ID'
;
_item.name '_J_three_bond_constraint_expt.Experiment_ID'
_item.category_id 'J_three_bond_constraint_expt'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__J_three_bond_constraint_expt.Experiment_name
_item_description.description
;
Pointer to '_Experiment.Name'
;
_item.name '_J_three_bond_constraint_expt.Experiment_name'
_item.category_id 'J_three_bond_constraint_expt'
_item.mandatory_code no
_item_type.code 'line'
save_
save__J_three_bond_constraint_expt.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_J_three_bond_constraint_expt.Method_ID'
_item.category_id 'J_three_bond_constraint_expt'
_item.mandatory_code no
_item_type.code 'int'
save_
save__J_three_bond_constraint_expt.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_J_three_bond_constraint_expt.Method_label'
_item.category_id 'J_three_bond_constraint_expt'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__J_three_bond_constraint_expt.Sample_ID
_item_description.description
;
Pointer to '_Sample.ID'
;
_item.name '_J_three_bond_constraint_expt.Sample_ID'
_item.category_id 'J_three_bond_constraint_expt'
_item.mandatory_code no
_item_type.code 'int'
save_
save__J_three_bond_constraint_expt.Sample_label
_item_description.description
;
Pointer to a saveframe of the category 'sample'
;
_item.name '_J_three_bond_constraint_expt.Sample_label'
_item.category_id 'J_three_bond_constraint_expt'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__J_three_bond_constraint_expt.Sample_state
_item_description.description
;
Physical state of the sample either anisotropic or isotropic.
;
_item.name '_J_three_bond_constraint_expt.Sample_state'
_item.category_id 'J_three_bond_constraint_expt'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
isotropic ?
anisotropic ?
solid ?
stop_
save_
save__J_three_bond_constraint_expt.Sf_ID
_item_description.description
;
Pointer to '_J_three_bond_constraint_list.Sf_ID'
;
_item.name '_J_three_bond_constraint_expt.Sf_ID'
_item.category_id 'J_three_bond_constraint_expt'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__J_three_bond_constraint_expt.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_J_three_bond_constraint_expt.Entry_ID'
_item.category_id 'J_three_bond_constraint_expt'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__J_three_bond_constraint_expt.J_three_bond_constraint_list_ID
_item_description.description
;
Pointer to '_J_three_bond_constraint_list.ID'
;
_item.name '_J_three_bond_constraint_expt.J_three_bond_constraint_list_ID'
_item.category_id 'J_three_bond_constraint_expt'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_J_three_bond_constraint_software
_category.description
;
Items in the J_three_bond_constraint_software category provide pointers to the software category and methods category where descriptions of software applications and methods can be found.
;
_category.id 'J_three_bond_constraint_software'
loop_
_category_key.name
'_J_three_bond_constraint_software.Software_ID'
'_J_three_bond_constraint_software.Entry_ID'
'_J_three_bond_constraint_software.J_three_bond_constraint_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'J_three_bond_constraints'
stop_
save_
save__J_three_bond_constraint_software.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_J_three_bond_constraint_software.Software_ID'
_item.category_id 'J_three_bond_constraint_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__J_three_bond_constraint_software.Software_label
_item_description.description
;
Pointer to a saveframe of the category 'software'
;
_item.name '_J_three_bond_constraint_software.Software_label'
_item.category_id 'J_three_bond_constraint_software'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__J_three_bond_constraint_software.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_J_three_bond_constraint_software.Method_ID'
_item.category_id 'J_three_bond_constraint_software'
_item.mandatory_code no
_item_type.code 'int'
save_
save__J_three_bond_constraint_software.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_J_three_bond_constraint_software.Method_label'
_item.category_id 'J_three_bond_constraint_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__J_three_bond_constraint_software.Sf_ID
_item_description.description
;
Pointer to '_J_three_bond_constraint_list.Sf_ID'
;
_item.name '_J_three_bond_constraint_software.Sf_ID'
_item.category_id 'J_three_bond_constraint_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__J_three_bond_constraint_software.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_J_three_bond_constraint_software.Entry_ID'
_item.category_id 'J_three_bond_constraint_software'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__J_three_bond_constraint_software.J_three_bond_constraint_list_ID
_item_description.description
;
Pointer to '_J_three_bond_constraint_list.ID'
;
_item.name '_J_three_bond_constraint_software.J_three_bond_constraint_list_ID'
_item.category_id 'J_three_bond_constraint_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_J_three_bond_constraint
_category.description
;
Items in the J_three_bond_constraint category describe the scalar three-bond coupling constant values used as constraints in calculating the structure of a molecular assembly.
;
_category.id 'J_three_bond_constraint'
loop_
_category_key.name
'_J_three_bond_constraint.ID'
'_J_three_bond_constraint.Entry_ID'
'_J_three_bond_constraint.J_three_bond_constraint_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'J_three_bond_constraints'
stop_
save_
save__J_three_bond_constraint.ID
_item_description.description
;
Unique identifier for the reported three bond scalar coupling constraint.
;
_item.name '_J_three_bond_constraint.ID'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__J_three_bond_constraint.Assembly_atom_ID_1
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_J_three_bond_constraint.Assembly_atom_ID_1'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code no
_item_type.code 'int'
save_
save__J_three_bond_constraint.Entity_assembly_ID_1
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_J_three_bond_constraint.Entity_assembly_ID_1'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__J_three_bond_constraint.Entity_ID_1
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_J_three_bond_constraint.Entity_ID_1'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__J_three_bond_constraint.Comp_index_ID_1
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_J_three_bond_constraint.Comp_index_ID_1'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__J_three_bond_constraint.Seq_ID_1
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_J_three_bond_constraint.Seq_ID_1'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__J_three_bond_constraint.Comp_ID_1
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_J_three_bond_constraint.Comp_ID_1'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__J_three_bond_constraint.Atom_ID_1
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_J_three_bond_constraint.Atom_ID_1'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__J_three_bond_constraint.Atom_type_1
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_J_three_bond_constraint.Atom_type_1'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__J_three_bond_constraint.Resonance_ID_1
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_J_three_bond_constraint.Resonance_ID_1'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code no
_item_type.code 'int'
save_
save__J_three_bond_constraint.Assembly_atom_ID_2
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_J_three_bond_constraint.Assembly_atom_ID_2'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code no
_item_type.code 'int'
save_
save__J_three_bond_constraint.Entity_assembly_ID_2
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_J_three_bond_constraint.Entity_assembly_ID_2'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__J_three_bond_constraint.Entity_ID_2
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_J_three_bond_constraint.Entity_ID_2'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__J_three_bond_constraint.Comp_index_ID_2
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_J_three_bond_constraint.Comp_index_ID_2'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__J_three_bond_constraint.Seq_ID_2
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_J_three_bond_constraint.Seq_ID_2'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__J_three_bond_constraint.Comp_ID_2
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_J_three_bond_constraint.Comp_ID_2'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__J_three_bond_constraint.Atom_ID_2
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_J_three_bond_constraint.Atom_ID_2'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__J_three_bond_constraint.Atom_type_2
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_J_three_bond_constraint.Atom_type_2'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__J_three_bond_constraint.Resonance_ID_2
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_J_three_bond_constraint.Resonance_ID_2'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code no
_item_type.code 'int'
save_
save__J_three_bond_constraint.Assembly_atom_ID_3
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_J_three_bond_constraint.Assembly_atom_ID_3'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code no
_item_type.code 'int'
save_
save__J_three_bond_constraint.Entity_assembly_ID_3
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_J_three_bond_constraint.Entity_assembly_ID_3'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__J_three_bond_constraint.Entity_ID_3
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_J_three_bond_constraint.Entity_ID_3'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__J_three_bond_constraint.Comp_index_ID_3
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_J_three_bond_constraint.Comp_index_ID_3'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__J_three_bond_constraint.Seq_ID_3
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_J_three_bond_constraint.Seq_ID_3'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__J_three_bond_constraint.Comp_ID_3
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_J_three_bond_constraint.Comp_ID_3'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__J_three_bond_constraint.Atom_ID_3
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_J_three_bond_constraint.Atom_ID_3'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__J_three_bond_constraint.Atom_type_3
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_J_three_bond_constraint.Atom_type_3'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__J_three_bond_constraint.Resonance_ID_3
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_J_three_bond_constraint.Resonance_ID_3'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code no
_item_type.code 'int'
save_
save__J_three_bond_constraint.Assembly_atom_ID_4
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_J_three_bond_constraint.Assembly_atom_ID_4'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code no
_item_type.code 'int'
save_
save__J_three_bond_constraint.Entity_assembly_ID_4
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_J_three_bond_constraint.Entity_assembly_ID_4'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__J_three_bond_constraint.Entity_ID_4
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_J_three_bond_constraint.Entity_ID_4'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__J_three_bond_constraint.Comp_index_ID_4
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_J_three_bond_constraint.Comp_index_ID_4'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__J_three_bond_constraint.Seq_ID_4
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_J_three_bond_constraint.Seq_ID_4'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__J_three_bond_constraint.Comp_ID_4
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_J_three_bond_constraint.Comp_ID_4'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__J_three_bond_constraint.Atom_ID_4
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_J_three_bond_constraint.Atom_ID_4'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__J_three_bond_constraint.Atom_type_4
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_J_three_bond_constraint.Atom_type_4'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__J_three_bond_constraint.Resonance_ID_4
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_J_three_bond_constraint.Resonance_ID_4'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code no
_item_type.code 'int'
save_
save__J_three_bond_constraint.Coupling_constant_val
_item_description.description
;
Value for the J three bond constraint when a single value is reported.
;
_item.name '_J_three_bond_constraint.Coupling_constant_val'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code no
_item_type.code 'float'
save_
save__J_three_bond_constraint.Coupling_constant_lower_bound
_item_description.description
;
Value for the lower bound of a J three bond constraint.
;
_item.name '_J_three_bond_constraint.Coupling_constant_lower_bound'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code no
_item_type.code 'float'
save_
save__J_three_bond_constraint.Coupling_constant_upper_bound
_item_description.description
;
Value for the upper bound of a J three bond constraint.
;
_item.name '_J_three_bond_constraint.Coupling_constant_upper_bound'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code no
_item_type.code 'float'
save_
save__J_three_bond_constraint.Coupling_constant_err
_item_description.description
;
Estimated error in the reported J three bond constraint value.
;
_item.name '_J_three_bond_constraint.Coupling_constant_err'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code no
_item_type.code 'float'
save_
save__J_three_bond_constraint.Source_experiment_ID
_item_description.description
;
Pointer to '_Experiment.ID'
;
_item.name '_J_three_bond_constraint.Source_experiment_ID'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code no
_item_type.code 'int'
save_
save__J_three_bond_constraint.Auth_asym_ID_1
_item_description.description
;
An alternative identifier for Asym_ID that may be provided by an author.
;
_item.name '_J_three_bond_constraint.Auth_asym_ID_1'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code no
_item_type.code 'code'
save_
save__J_three_bond_constraint.Auth_entity_assembly_ID_1
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number.
;
_item.name '_J_three_bond_constraint.Auth_entity_assembly_ID_1'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
2
;
stop_
save_
save__J_three_bond_constraint.Auth_seq_ID_1
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_J_three_bond_constraint.Auth_seq_ID_1'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__J_three_bond_constraint.Auth_comp_ID_1
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_J_three_bond_constraint.Auth_comp_ID_1'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__J_three_bond_constraint.Auth_atom_ID_1
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_J_three_bond_constraint.Auth_atom_ID_1'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__J_three_bond_constraint.Auth_asym_ID_2
_item_description.description
;
An alternative identifier for Asym_ID that may be provided by an author.
;
_item.name '_J_three_bond_constraint.Auth_asym_ID_2'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code no
_item_type.code 'code'
save_
save__J_three_bond_constraint.Auth_entity_assembly_ID_2
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number.
;
_item.name '_J_three_bond_constraint.Auth_entity_assembly_ID_2'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
2
;
stop_
save_
save__J_three_bond_constraint.Auth_seq_ID_2
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_J_three_bond_constraint.Auth_seq_ID_2'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__J_three_bond_constraint.Auth_comp_ID_2
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_J_three_bond_constraint.Auth_comp_ID_2'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__J_three_bond_constraint.Auth_atom_ID_2
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_J_three_bond_constraint.Auth_atom_ID_2'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__J_three_bond_constraint.Auth_asym_ID_3
_item_description.description
;
An alternative identifier for Asym_ID that may be provided by an author.
;
_item.name '_J_three_bond_constraint.Auth_asym_ID_3'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code no
_item_type.code 'code'
save_
save__J_three_bond_constraint.Auth_entity_assembly_ID_3
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number.
;
_item.name '_J_three_bond_constraint.Auth_entity_assembly_ID_3'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
2
;
stop_
save_
save__J_three_bond_constraint.Auth_seq_ID_3
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_J_three_bond_constraint.Auth_seq_ID_3'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__J_three_bond_constraint.Auth_comp_ID_3
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_J_three_bond_constraint.Auth_comp_ID_3'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__J_three_bond_constraint.Auth_atom_ID_3
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_J_three_bond_constraint.Auth_atom_ID_3'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__J_three_bond_constraint.Auth_asym_ID_4
_item_description.description
;
An alternative identifier for Asym_ID that may be provided by an author.
;
_item.name '_J_three_bond_constraint.Auth_asym_ID_4'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code no
_item_type.code 'code'
save_
save__J_three_bond_constraint.Auth_entity_assembly_ID_4
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number.
;
_item.name '_J_three_bond_constraint.Auth_entity_assembly_ID_4'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
2
;
stop_
save_
save__J_three_bond_constraint.Auth_seq_ID_4
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_J_three_bond_constraint.Auth_seq_ID_4'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__J_three_bond_constraint.Auth_comp_ID_4
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_J_three_bond_constraint.Auth_comp_ID_4'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__J_three_bond_constraint.Auth_atom_ID_4
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_J_three_bond_constraint.Auth_atom_ID_4'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__J_three_bond_constraint.Sf_ID
_item_description.description
;
Pointer to '_J_three_bond_constraint_list.Sf_ID'
;
_item.name '_J_three_bond_constraint.Sf_ID'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__J_three_bond_constraint.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_J_three_bond_constraint.Entry_ID'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__J_three_bond_constraint.J_three_bond_constraint_list_ID
_item_description.description
;
Pointer to '_J_three_bond_constraint_list.ID'
;
_item.name '_J_three_bond_constraint.J_three_bond_constraint_list_ID'
_item.category_id 'J_three_bond_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_CA_CB_constraint_list
_category.description
;
Items in the CA_CB_constraint_list category provide information about a list of reported 13CA-13CB chemical shift constraint values.
;
_category.id 'CA_CB_constraint_list'
loop_
_category_key.name
'_CA_CB_constraint_list.Entry_ID'
'_CA_CB_constraint_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'CA_CB_chem_shift_constraints'
stop_
save_
save__CA_CB_constraint_list.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_CA_CB_constraint_list.Sf_category'
_item.category_id 'CA_CB_constraint_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__CA_CB_constraint_list.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_CA_CB_constraint_list.Sf_framecode'
_item.category_id 'CA_CB_constraint_list'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__CA_CB_constraint_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_CA_CB_constraint_list.Entry_ID'
_item.category_id 'CA_CB_constraint_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__CA_CB_constraint_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_CA_CB_constraint_list.Sf_ID' 'CA_CB_constraint_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__CA_CB_constraint_list.ID
_item_description.description
;
Unique identifier for the list of reported CA/CB chemical shift constraints..
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_CA_CB_constraint_list.ID' 'CA_CB_constraint_list' yes
'_CA_CB_constraint_expt.CA_CB_constraint_list_ID' 'CA_CB_constraint_expt' yes
'_CA_CB_constraint_software.CA_CB_constraint_list_ID' 'CA_CB_constraint_software' yes
'_CA_CB_constraint.CA_CB_constraint_list_ID' 'CA_CB_constraint' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_CA_CB_constraint_expt.CA_CB_constraint_list_ID' '_CA_CB_constraint_list.ID'
'_CA_CB_constraint_software.CA_CB_constraint_list_ID' '_CA_CB_constraint_list.ID'
'_CA_CB_constraint.CA_CB_constraint_list_ID' '_CA_CB_constraint_list.ID'
stop_
_item_type.code 'int'
save_
save__CA_CB_constraint_list.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_CA_CB_constraint_list.Name'
_item.category_id 'CA_CB_constraint_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__CA_CB_constraint_list.Data_file_name
_item_description.description
;
Name of the file that contains the CA/CB chemical shift constraints.
;
_item.name '_CA_CB_constraint_list.Data_file_name'
_item.category_id 'CA_CB_constraint_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__CA_CB_constraint_list.Data_file_format
_item_description.description
;
File format for the CA and CB chemical shift restraints.
;
_item.name '_CA_CB_constraint_list.Data_file_format'
_item.category_id 'CA_CB_constraint_list'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
XPLOR
;
stop_
save_
save__CA_CB_constraint_list.Constraint_file_ID
_item_description.description
;
Pointer to '_Constraint_file.ID'
;
_item.name '_CA_CB_constraint_list.Constraint_file_ID'
_item.category_id 'CA_CB_constraint_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__CA_CB_constraint_list.Block_ID
_item_description.description
;
Pointer to '_Constraint_file.Block_ID'
;
_item.name '_CA_CB_constraint_list.Block_ID'
_item.category_id 'CA_CB_constraint_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__CA_CB_constraint_list.Units
_item_description.description
;
The units assigned to the CA-CB chemical shift constraint values.
;
_item.name '_CA_CB_constraint_list.Units'
_item.category_id 'CA_CB_constraint_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__CA_CB_constraint_list.Details
_item_description.description
;
Text description providing additional information about the reported CA
and CB chemical shift constraints.
;
_item.name '_CA_CB_constraint_list.Details'
_item.category_id 'CA_CB_constraint_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save__CA_CB_constraint_list.Text_data_format
_item_description.description
;
The data format used to represent the CA/CB chemical shift constraint data
as ASCII text in the text block that is the value to the '_CA_CB_constraint_list.Text_data'
tag.
;
_item.name '_CA_CB_constraint_list.Text_data_format'
_item.category_id 'CA_CB_constraint_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__CA_CB_constraint_list.Text_data
_item_description.description
;
A set of CA/CB chemical shift constraint data formatted as ASCII text.
;
_item.name '_CA_CB_constraint_list.Text_data'
_item.category_id 'CA_CB_constraint_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save_CA_CB_constraint_expt
_category.description
;
Items in the CA_CB_constraint_expt category provide pointers to the NMR experiments and samples used to collect the data for a set of reported CA_CB chemical shift constraints.
;
_category.id 'CA_CB_constraint_expt'
loop_
_category_key.name
'_CA_CB_constraint_expt.Experiment_ID'
'_CA_CB_constraint_expt.Entry_ID'
'_CA_CB_constraint_expt.CA_CB_constraint_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'CA_CB_chem_shift_constraints'
stop_
save_
save__CA_CB_constraint_expt.Experiment_ID
_item_description.description
;
Pointer to '_Experiment.ID'
;
_item.name '_CA_CB_constraint_expt.Experiment_ID'
_item.category_id 'CA_CB_constraint_expt'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__CA_CB_constraint_expt.Experiment_name
_item_description.description
;
Pointer to '_Experiment.Name'
;
_item.name '_CA_CB_constraint_expt.Experiment_name'
_item.category_id 'CA_CB_constraint_expt'
_item.mandatory_code no
_item_type.code 'line'
save_
save__CA_CB_constraint_expt.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_CA_CB_constraint_expt.Method_ID'
_item.category_id 'CA_CB_constraint_expt'
_item.mandatory_code no
_item_type.code 'int'
save_
save__CA_CB_constraint_expt.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_CA_CB_constraint_expt.Method_label'
_item.category_id 'CA_CB_constraint_expt'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__CA_CB_constraint_expt.Sample_ID
_item_description.description
;
Pointer to '_Sample.ID'
;
_item.name '_CA_CB_constraint_expt.Sample_ID'
_item.category_id 'CA_CB_constraint_expt'
_item.mandatory_code no
_item_type.code 'int'
save_
save__CA_CB_constraint_expt.Sample_label
_item_description.description
;
Sample(s) used in deriving the data
;
_item.name '_CA_CB_constraint_expt.Sample_label'
_item.category_id 'CA_CB_constraint_expt'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__CA_CB_constraint_expt.Sample_state
_item_description.description
;
Physical state of the sample either anisotropic or isotropic.
;
_item.name '_CA_CB_constraint_expt.Sample_state'
_item.category_id 'CA_CB_constraint_expt'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
isotropic ?
anisotropic ?
solid ?
stop_
save_
save__CA_CB_constraint_expt.Sf_ID
_item_description.description
;
Pointer to '_CA_CB_constraint_list.Sf_ID'
;
_item.name '_CA_CB_constraint_expt.Sf_ID'
_item.category_id 'CA_CB_constraint_expt'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__CA_CB_constraint_expt.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_CA_CB_constraint_expt.Entry_ID'
_item.category_id 'CA_CB_constraint_expt'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__CA_CB_constraint_expt.CA_CB_constraint_list_ID
_item_description.description
;
Pointer to '_CA_CB_constraint_list.ID'
;
_item.name '_CA_CB_constraint_expt.CA_CB_constraint_list_ID'
_item.category_id 'CA_CB_constraint_expt'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_CA_CB_constraint_software
_category.description
;
Items in the CA_CB_constraint_software category provide pointers to the software category and methods category where descriptions of software applications and methods can be found.
;
_category.id 'CA_CB_constraint_software'
loop_
_category_key.name
'_CA_CB_constraint_software.Software_ID'
'_CA_CB_constraint_software.Entry_ID'
'_CA_CB_constraint_software.CA_CB_constraint_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'CA_CB_chem_shift_constraints'
stop_
save_
save__CA_CB_constraint_software.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_CA_CB_constraint_software.Software_ID'
_item.category_id 'CA_CB_constraint_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__CA_CB_constraint_software.Software_label
_item_description.description
;
Pointer to a saveframe of the category 'software'
;
_item.name '_CA_CB_constraint_software.Software_label'
_item.category_id 'CA_CB_constraint_software'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__CA_CB_constraint_software.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_CA_CB_constraint_software.Method_ID'
_item.category_id 'CA_CB_constraint_software'
_item.mandatory_code no
_item_type.code 'int'
save_
save__CA_CB_constraint_software.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_CA_CB_constraint_software.Method_label'
_item.category_id 'CA_CB_constraint_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__CA_CB_constraint_software.Sf_ID
_item_description.description
;
Pointer to '_CA_CB_constraint_list.Sf_ID'
;
_item.name '_CA_CB_constraint_software.Sf_ID'
_item.category_id 'CA_CB_constraint_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__CA_CB_constraint_software.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_CA_CB_constraint_software.Entry_ID'
_item.category_id 'CA_CB_constraint_software'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__CA_CB_constraint_software.CA_CB_constraint_list_ID
_item_description.description
;
Pointer to '_CA_CB_constraint_list.ID'
;
_item.name '_CA_CB_constraint_software.CA_CB_constraint_list_ID'
_item.category_id 'CA_CB_constraint_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_CA_CB_constraint
_category.description
;
Items in the CA_CB_constraint category describe the assigned 13CA and 13CB chemical shift values used as constraints in calculating the structure of a molecular assembly.
;
_category.id 'CA_CB_constraint'
loop_
_category_key.name
'_CA_CB_constraint.ID'
'_CA_CB_constraint.Entry_ID'
'_CA_CB_constraint.CA_CB_constraint_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'CA_CB_chem_shift_constraints'
stop_
save_
save__CA_CB_constraint.ID
_item_description.description
;
Unique identifier for the reported CA/CB chemical shift constraint within
the list of constraints contained in one save frame.
;
_item.name '_CA_CB_constraint.ID'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__CA_CB_constraint.Assembly_atom_ID_1
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_CA_CB_constraint.Assembly_atom_ID_1'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code no
_item_type.code 'int'
save_
save__CA_CB_constraint.Entity_assembly_ID_1
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_CA_CB_constraint.Entity_assembly_ID_1'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__CA_CB_constraint.Entity_ID_1
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_CA_CB_constraint.Entity_ID_1'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__CA_CB_constraint.Comp_index_ID_1
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_CA_CB_constraint.Comp_index_ID_1'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__CA_CB_constraint.Seq_ID_1
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_CA_CB_constraint.Seq_ID_1'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__CA_CB_constraint.Comp_ID_1
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_CA_CB_constraint.Comp_ID_1'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__CA_CB_constraint.Atom_ID_1
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_CA_CB_constraint.Atom_ID_1'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__CA_CB_constraint.Atom_type_1
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_CA_CB_constraint.Atom_type_1'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__CA_CB_constraint.Resonance_ID_1
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_CA_CB_constraint.Resonance_ID_1'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code no
_item_type.code 'int'
save_
save__CA_CB_constraint.Assembly_atom_ID_2
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_CA_CB_constraint.Assembly_atom_ID_2'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code no
_item_type.code 'int'
save_
save__CA_CB_constraint.Entity_assembly_ID_2
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_CA_CB_constraint.Entity_assembly_ID_2'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__CA_CB_constraint.Entity_ID_2
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_CA_CB_constraint.Entity_ID_2'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__CA_CB_constraint.Comp_index_ID_2
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_CA_CB_constraint.Comp_index_ID_2'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__CA_CB_constraint.Seq_ID_2
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_CA_CB_constraint.Seq_ID_2'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__CA_CB_constraint.Comp_ID_2
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_CA_CB_constraint.Comp_ID_2'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__CA_CB_constraint.Atom_ID_2
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_CA_CB_constraint.Atom_ID_2'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__CA_CB_constraint.Atom_type_2
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_CA_CB_constraint.Atom_type_2'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__CA_CB_constraint.Resonance_ID_2
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_CA_CB_constraint.Resonance_ID_2'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code no
_item_type.code 'int'
save_
save__CA_CB_constraint.Assembly_atom_ID_3
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_CA_CB_constraint.Assembly_atom_ID_3'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code no
_item_type.code 'int'
save_
save__CA_CB_constraint.Entity_assembly_ID_3
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_CA_CB_constraint.Entity_assembly_ID_3'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__CA_CB_constraint.Entity_ID_3
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_CA_CB_constraint.Entity_ID_3'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__CA_CB_constraint.Comp_index_ID_3
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_CA_CB_constraint.Comp_index_ID_3'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__CA_CB_constraint.Seq_ID_3
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_CA_CB_constraint.Seq_ID_3'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__CA_CB_constraint.Comp_ID_3
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_CA_CB_constraint.Comp_ID_3'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__CA_CB_constraint.Atom_ID_3
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_CA_CB_constraint.Atom_ID_3'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__CA_CB_constraint.Atom_type_3
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_CA_CB_constraint.Atom_type_3'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__CA_CB_constraint.Resonance_ID_3
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_CA_CB_constraint.Resonance_ID_3'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code no
_item_type.code 'int'
save_
save__CA_CB_constraint.Assembly_atom_ID_4
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_CA_CB_constraint.Assembly_atom_ID_4'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code no
_item_type.code 'int'
save_
save__CA_CB_constraint.Entity_assembly_ID_4
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_CA_CB_constraint.Entity_assembly_ID_4'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__CA_CB_constraint.Entity_ID_4
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_CA_CB_constraint.Entity_ID_4'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__CA_CB_constraint.Comp_index_ID_4
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_CA_CB_constraint.Comp_index_ID_4'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__CA_CB_constraint.Seq_ID_4
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_CA_CB_constraint.Seq_ID_4'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__CA_CB_constraint.Comp_ID_4
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_CA_CB_constraint.Comp_ID_4'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__CA_CB_constraint.Atom_ID_4
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_CA_CB_constraint.Atom_ID_4'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__CA_CB_constraint.Atom_type_4
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_CA_CB_constraint.Atom_type_4'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__CA_CB_constraint.Resonance_ID_4
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_CA_CB_constraint.Resonance_ID_4'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code no
_item_type.code 'int'
save_
save__CA_CB_constraint.Assembly_atom_ID_5
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_CA_CB_constraint.Assembly_atom_ID_5'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code no
_item_type.code 'int'
save_
save__CA_CB_constraint.Entity_assembly_ID_5
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_CA_CB_constraint.Entity_assembly_ID_5'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__CA_CB_constraint.Entity_ID_5
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_CA_CB_constraint.Entity_ID_5'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__CA_CB_constraint.Comp_index_ID_5
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_CA_CB_constraint.Comp_index_ID_5'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__CA_CB_constraint.Seq_ID_5
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_CA_CB_constraint.Seq_ID_5'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__CA_CB_constraint.Comp_ID_5
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_CA_CB_constraint.Comp_ID_5'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__CA_CB_constraint.Atom_ID_5
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_CA_CB_constraint.Atom_ID_5'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__CA_CB_constraint.Atom_type_5
_item_description.description
;
Standard symbol used to define the atom element type.
;
_item.name '_CA_CB_constraint.Atom_type_5'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__CA_CB_constraint.Resonance_ID_5
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_CA_CB_constraint.Resonance_ID_5'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code no
_item_type.code 'int'
save_
save__CA_CB_constraint.CA_chem_shift_val
_item_description.description
;
The value of the CA chemical shift.
;
_item.name '_CA_CB_constraint.CA_chem_shift_val'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code yes
_item_type.code 'float'
save_
save__CA_CB_constraint.CA_chem_shift_val_err
_item_description.description
;
Estimated error in the CA chemical shift.
;
_item.name '_CA_CB_constraint.CA_chem_shift_val_err'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code yes
_item_type.code 'float'
save_
save__CA_CB_constraint.CB_chem_shift_val
_item_description.description
;
The value of the CB chemical shift.
;
_item.name '_CA_CB_constraint.CB_chem_shift_val'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code yes
_item_type.code 'float'
save_
save__CA_CB_constraint.CB_chem_shift_val_err
_item_description.description
;
Estimated error in the CB chemical shift.
;
_item.name '_CA_CB_constraint.CB_chem_shift_val_err'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code yes
_item_type.code 'float'
save_
save__CA_CB_constraint.Source_experiment_ID
_item_description.description
;
Pointer to '_Experiment.ID'
;
_item.name '_CA_CB_constraint.Source_experiment_ID'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code no
_item_type.code 'int'
save_
save__CA_CB_constraint.Auth_asym_ID_1
_item_description.description
;
An alternative identifier for Asym_ID that may be provided by an author.
;
_item.name '_CA_CB_constraint.Auth_asym_ID_1'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code no
_item_type.code 'code'
save_
save__CA_CB_constraint.Auth_entity_assembly_ID_1
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number.
;
_item.name '_CA_CB_constraint.Auth_entity_assembly_ID_1'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
2
;
stop_
save_
save__CA_CB_constraint.Auth_seq_ID_1
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_CA_CB_constraint.Auth_seq_ID_1'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__CA_CB_constraint.Auth_comp_ID_1
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_CA_CB_constraint.Auth_comp_ID_1'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__CA_CB_constraint.Auth_atom_ID_1
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_CA_CB_constraint.Auth_atom_ID_1'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__CA_CB_constraint.Auth_asym_ID_2
_item_description.description
;
An alternative identifier for Asym_ID that may be provided by an author.
;
_item.name '_CA_CB_constraint.Auth_asym_ID_2'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code no
_item_type.code 'code'
save_
save__CA_CB_constraint.Auth_entity_assembly_ID_2
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number.
;
_item.name '_CA_CB_constraint.Auth_entity_assembly_ID_2'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
2
;
stop_
save_
save__CA_CB_constraint.Auth_seq_ID_2
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_CA_CB_constraint.Auth_seq_ID_2'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__CA_CB_constraint.Auth_comp_ID_2
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_CA_CB_constraint.Auth_comp_ID_2'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__CA_CB_constraint.Auth_atom_ID_2
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_CA_CB_constraint.Auth_atom_ID_2'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__CA_CB_constraint.Auth_asym_ID_3
_item_description.description
;
An alternative identifier for Asym_ID that may be provided by an author.
;
_item.name '_CA_CB_constraint.Auth_asym_ID_3'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code no
_item_type.code 'code'
save_
save__CA_CB_constraint.Auth_entity_assembly_ID_3
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number.
;
_item.name '_CA_CB_constraint.Auth_entity_assembly_ID_3'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
2
;
stop_
save_
save__CA_CB_constraint.Auth_seq_ID_3
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_CA_CB_constraint.Auth_seq_ID_3'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__CA_CB_constraint.Auth_comp_ID_3
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_CA_CB_constraint.Auth_comp_ID_3'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__CA_CB_constraint.Auth_atom_ID_3
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_CA_CB_constraint.Auth_atom_ID_3'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__CA_CB_constraint.Auth_asym_ID_4
_item_description.description
;
An alternative identifier for Asym_ID that may be provided by an author.
;
_item.name '_CA_CB_constraint.Auth_asym_ID_4'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code no
_item_type.code 'code'
save_
save__CA_CB_constraint.Auth_entity_assembly_ID_4
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number.
;
_item.name '_CA_CB_constraint.Auth_entity_assembly_ID_4'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
2
;
stop_
save_
save__CA_CB_constraint.Auth_seq_ID_4
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_CA_CB_constraint.Auth_seq_ID_4'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__CA_CB_constraint.Auth_comp_ID_4
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_CA_CB_constraint.Auth_comp_ID_4'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__CA_CB_constraint.Auth_atom_ID_4
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_CA_CB_constraint.Auth_atom_ID_4'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__CA_CB_constraint.Auth_asym_ID_5
_item_description.description
;
An alternative identifier for Asym_ID that may be provided by an author.
;
_item.name '_CA_CB_constraint.Auth_asym_ID_5'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code no
_item_type.code 'code'
save_
save__CA_CB_constraint.Auth_entity_assembly_ID_5
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number.
;
_item.name '_CA_CB_constraint.Auth_entity_assembly_ID_5'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
2
;
stop_
save_
save__CA_CB_constraint.Auth_seq_ID_5
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_CA_CB_constraint.Auth_seq_ID_5'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__CA_CB_constraint.Auth_comp_ID_5
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_CA_CB_constraint.Auth_comp_ID_5'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__CA_CB_constraint.Auth_atom_ID_5
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_CA_CB_constraint.Auth_atom_ID_5'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__CA_CB_constraint.Sf_ID
_item_description.description
;
Pointer to '_CA_CB_constraint_list.Sf_ID'
;
_item.name '_CA_CB_constraint.Sf_ID'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__CA_CB_constraint.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_CA_CB_constraint.Entry_ID'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__CA_CB_constraint.CA_CB_constraint_list_ID
_item_description.description
;
Pointer to '_CA_CB_constraint_list.ID'
;
_item.name '_CA_CB_constraint.CA_CB_constraint_list_ID'
_item.category_id 'CA_CB_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_H_chem_shift_constraint_list
_category.description
;
Items in the H_chem_shift_constraint_list category provide information about a list of reported 1H chemical shift constraint values.
;
_category.id 'H_chem_shift_constraint_list'
loop_
_category_key.name
'_H_chem_shift_constraint_list.Entry_ID'
'_H_chem_shift_constraint_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'H_chem_shift_constraints'
stop_
save_
save__H_chem_shift_constraint_list.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_H_chem_shift_constraint_list.Sf_category'
_item.category_id 'H_chem_shift_constraint_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__H_chem_shift_constraint_list.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_H_chem_shift_constraint_list.Sf_framecode'
_item.category_id 'H_chem_shift_constraint_list'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__H_chem_shift_constraint_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_H_chem_shift_constraint_list.Entry_ID'
_item.category_id 'H_chem_shift_constraint_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__H_chem_shift_constraint_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_H_chem_shift_constraint_list.Sf_ID' 'H_chem_shift_constraint_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__H_chem_shift_constraint_list.ID
_item_description.description
;
Unique identifier for the reported list of proton chemical shift constraints.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_H_chem_shift_constraint_list.ID' 'H_chem_shift_constraint_list' yes
'_H_chem_shift_constraint_expt.H_chem_shift_constraint_list_ID' 'H_chem_shift_constraint_expt' yes
'_H_chem_shift_constraint_software.H_chem_shift_constraint_list_ID' 'H_chem_shift_constraint_software' yes
'_H_chem_shift_constraint.H_chem_shift_constraint_list_ID' 'H_chem_shift_constraint' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_H_chem_shift_constraint_expt.H_chem_shift_constraint_list_ID' '_H_chem_shift_constraint_list.ID'
'_H_chem_shift_constraint_software.H_chem_shift_constraint_list_ID' '_H_chem_shift_constraint_list.ID'
'_H_chem_shift_constraint.H_chem_shift_constraint_list_ID' '_H_chem_shift_constraint_list.ID'
stop_
_item_type.code 'int'
save_
save__H_chem_shift_constraint_list.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_H_chem_shift_constraint_list.Name'
_item.category_id 'H_chem_shift_constraint_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__H_chem_shift_constraint_list.Units
_item_description.description
;
The units assigned to the H chemical shift constraint values.
;
_item.name '_H_chem_shift_constraint_list.Units'
_item.category_id 'H_chem_shift_constraint_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__H_chem_shift_constraint_list.Data_file_name
_item_description.description
;
Name of the file that contains the H chemical shift constraints.
;
_item.name '_H_chem_shift_constraint_list.Data_file_name'
_item.category_id 'H_chem_shift_constraint_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__H_chem_shift_constraint_list.Data_file_format
_item_description.description
;
File format for the proton chemical shift constraints.
;
_item.name '_H_chem_shift_constraint_list.Data_file_format'
_item.category_id 'H_chem_shift_constraint_list'
_item.mandatory_code no
_item_type.code 'line'
loop_
_item_examples.case
;
XPLOR
;
stop_
save_
save__H_chem_shift_constraint_list.Constraint_file_ID
_item_description.description
;
Pointer to '_Constraint_file.ID'
;
_item.name '_H_chem_shift_constraint_list.Constraint_file_ID'
_item.category_id 'H_chem_shift_constraint_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__H_chem_shift_constraint_list.Block_ID
_item_description.description
;
Pointer to '_Constraint_file.Block_ID'
;
_item.name '_H_chem_shift_constraint_list.Block_ID'
_item.category_id 'H_chem_shift_constraint_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__H_chem_shift_constraint_list.Details
_item_description.description
;
Text description providing additional information about the reported H
chemical shift constraints.
;
_item.name '_H_chem_shift_constraint_list.Details'
_item.category_id 'H_chem_shift_constraint_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save__H_chem_shift_constraint_list.Text_data_format
_item_description.description
;
The data format used to represent the hydrogen chemical shift data as ASCII
text in the text block that is the value to the '_H_chem_shift_constraint_list.Text_data'
tag.
;
_item.name '_H_chem_shift_constraint_list.Text_data_format'
_item.category_id 'H_chem_shift_constraint_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__H_chem_shift_constraint_list.Text_data
_item_description.description
;
A set of hydrogen chemical shift constraint data formatted as ASCII text.
;
_item.name '_H_chem_shift_constraint_list.Text_data'
_item.category_id 'H_chem_shift_constraint_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save_H_chem_shift_constraint_expt
_category.description
;
Items in the H_chem_shift_constraint_expt category provide pointers to the NMR experiments and samples used to collect the data for a set of reported 1H chemical shift constraints.
;
_category.id 'H_chem_shift_constraint_expt'
loop_
_category_key.name
'_H_chem_shift_constraint_expt.Experiment_ID'
'_H_chem_shift_constraint_expt.Entry_ID'
'_H_chem_shift_constraint_expt.H_chem_shift_constraint_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'H_chem_shift_constraints'
stop_
save_
save__H_chem_shift_constraint_expt.Experiment_ID
_item_description.description
;
Pointer to '_Experiment.ID'
;
_item.name '_H_chem_shift_constraint_expt.Experiment_ID'
_item.category_id 'H_chem_shift_constraint_expt'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__H_chem_shift_constraint_expt.Experiment_name
_item_description.description
;
Pointer to '_Experiment.Name'
;
_item.name '_H_chem_shift_constraint_expt.Experiment_name'
_item.category_id 'H_chem_shift_constraint_expt'
_item.mandatory_code no
_item_type.code 'line'
save_
save__H_chem_shift_constraint_expt.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_H_chem_shift_constraint_expt.Method_ID'
_item.category_id 'H_chem_shift_constraint_expt'
_item.mandatory_code no
_item_type.code 'int'
save_
save__H_chem_shift_constraint_expt.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_H_chem_shift_constraint_expt.Method_label'
_item.category_id 'H_chem_shift_constraint_expt'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__H_chem_shift_constraint_expt.Sample_ID
_item_description.description
;
Pointer to '_Sample.ID'
;
_item.name '_H_chem_shift_constraint_expt.Sample_ID'
_item.category_id 'H_chem_shift_constraint_expt'
_item.mandatory_code no
_item_type.code 'int'
save_
save__H_chem_shift_constraint_expt.Sample_label
_item_description.description
;
Pointer to a saveframe of the category 'sample'
;
_item.name '_H_chem_shift_constraint_expt.Sample_label'
_item.category_id 'H_chem_shift_constraint_expt'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__H_chem_shift_constraint_expt.Sample_state
_item_description.description
;
Physical state of the sample either anisotropic or isotropic.
;
_item.name '_H_chem_shift_constraint_expt.Sample_state'
_item.category_id 'H_chem_shift_constraint_expt'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
isotropic ?
anisotropic ?
solid ?
stop_
save_
save__H_chem_shift_constraint_expt.Sf_ID
_item_description.description
;
Pointer to '_H_chem_shift_constraint_list.Sf_ID'
;
_item.name '_H_chem_shift_constraint_expt.Sf_ID'
_item.category_id 'H_chem_shift_constraint_expt'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__H_chem_shift_constraint_expt.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_H_chem_shift_constraint_expt.Entry_ID'
_item.category_id 'H_chem_shift_constraint_expt'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__H_chem_shift_constraint_expt.H_chem_shift_constraint_list_ID
_item_description.description
;
Pointer to '_H_chem_shift_constraint_list.ID'
;
_item.name '_H_chem_shift_constraint_expt.H_chem_shift_constraint_list_ID'
_item.category_id 'H_chem_shift_constraint_expt'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_H_chem_shift_constraint_software
_category.description
;
Items in the H_chem_shift_constraint_software category provide pointers to the software category and methods category where descriptions of software applications and methods can be found.
;
_category.id 'H_chem_shift_constraint_software'
loop_
_category_key.name
'_H_chem_shift_constraint_software.Software_ID'
'_H_chem_shift_constraint_software.Entry_ID'
'_H_chem_shift_constraint_software.H_chem_shift_constraint_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'H_chem_shift_constraints'
stop_
save_
save__H_chem_shift_constraint_software.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_H_chem_shift_constraint_software.Software_ID'
_item.category_id 'H_chem_shift_constraint_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__H_chem_shift_constraint_software.Software_label
_item_description.description
;
Pointer to a saveframe of the category 'software'
;
_item.name '_H_chem_shift_constraint_software.Software_label'
_item.category_id 'H_chem_shift_constraint_software'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__H_chem_shift_constraint_software.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_H_chem_shift_constraint_software.Method_ID'
_item.category_id 'H_chem_shift_constraint_software'
_item.mandatory_code no
_item_type.code 'int'
save_
save__H_chem_shift_constraint_software.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_H_chem_shift_constraint_software.Method_label'
_item.category_id 'H_chem_shift_constraint_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__H_chem_shift_constraint_software.Sf_ID
_item_description.description
;
Pointer to '_H_chem_shift_constraint_list.Sf_ID'
;
_item.name '_H_chem_shift_constraint_software.Sf_ID'
_item.category_id 'H_chem_shift_constraint_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__H_chem_shift_constraint_software.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_H_chem_shift_constraint_software.Entry_ID'
_item.category_id 'H_chem_shift_constraint_software'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__H_chem_shift_constraint_software.H_chem_shift_constraint_list_ID
_item_description.description
;
Pointer to '_H_chem_shift_constraint_list.ID'
;
_item.name '_H_chem_shift_constraint_software.H_chem_shift_constraint_list_ID'
_item.category_id 'H_chem_shift_constraint_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_H_chem_shift_constraint
_category.description
;
Items in the H_chem_shift_constraint category describe the 1H chemical shift value used as a constraint in calculating the structure of a molecular assembly.
;
_category.id 'H_chem_shift_constraint'
loop_
_category_key.name
'_H_chem_shift_constraint.ID'
'_H_chem_shift_constraint.Entry_ID'
'_H_chem_shift_constraint.H_chem_shift_constraint_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'H_chem_shift_constraints'
stop_
save_
save__H_chem_shift_constraint.ID
_item_description.description
;
Unique identifier for a reported proton chemical shift constraint in the
list contained within one save frame.
;
_item.name '_H_chem_shift_constraint.ID'
_item.category_id 'H_chem_shift_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__H_chem_shift_constraint.Assembly_atom_ID
_item_description.description
;
Pointer to '_Atom.Assembly_atom_ID'
;
_item.name '_H_chem_shift_constraint.Assembly_atom_ID'
_item.category_id 'H_chem_shift_constraint'
_item.mandatory_code no
_item_type.code 'int'
save_
save__H_chem_shift_constraint.Entity_assembly_ID
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_H_chem_shift_constraint.Entity_assembly_ID'
_item.category_id 'H_chem_shift_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__H_chem_shift_constraint.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_H_chem_shift_constraint.Entity_ID'
_item.category_id 'H_chem_shift_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__H_chem_shift_constraint.Comp_index_ID
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_H_chem_shift_constraint.Comp_index_ID'
_item.category_id 'H_chem_shift_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__H_chem_shift_constraint.Seq_ID
_item_description.description
;
Pointer to '_Entity_poly_seq.Num'
;
_item.name '_H_chem_shift_constraint.Seq_ID'
_item.category_id 'H_chem_shift_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__H_chem_shift_constraint.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_H_chem_shift_constraint.Comp_ID'
_item.category_id 'H_chem_shift_constraint'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__H_chem_shift_constraint.Atom_ID
_item_description.description
;
Pointer to '_Chem_comp_atom.Atom_ID'
;
_item.name '_H_chem_shift_constraint.Atom_ID'
_item.category_id 'H_chem_shift_constraint'
_item.mandatory_code yes
_item_type.code 'atcode'
save_
save__H_chem_shift_constraint.Atom_type
_item_description.description
;
The value for this tag is a standard IUPAC abbreviation for an element
(i.e., H, C, P, etc).
;
_item.name '_H_chem_shift_constraint.Atom_type'
_item.category_id 'H_chem_shift_constraint'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__H_chem_shift_constraint.Atom_isotope_number
_item_description.description
;
The mass number for the chemical element defined by the tag '_Atom_type'
or any of its related tags.
;
_item.name '_H_chem_shift_constraint.Atom_isotope_number'
_item.category_id 'H_chem_shift_constraint'
_item.mandatory_code no
_item_type.code 'int'
save_
save__H_chem_shift_constraint.Resonance_ID
_item_description.description
;
Pointer to '_Resonance.ID'
;
_item.name '_H_chem_shift_constraint.Resonance_ID'
_item.category_id 'H_chem_shift_constraint'
_item.mandatory_code no
_item_type.code 'int'
save_
save__H_chem_shift_constraint.Chem_shift_val
_item_description.description
;
The value for the H chemical shift.
;
_item.name '_H_chem_shift_constraint.Chem_shift_val'
_item.category_id 'H_chem_shift_constraint'
_item.mandatory_code yes
_item_type.code 'float'
save_
save__H_chem_shift_constraint.Chem_shift_val_err
_item_description.description
;
Estimated error in the H chemical shift.
;
_item.name '_H_chem_shift_constraint.Chem_shift_val_err'
_item.category_id 'H_chem_shift_constraint'
_item.mandatory_code yes
_item_type.code 'float'
save_
save__H_chem_shift_constraint.Source_experiment_ID
_item_description.description
;
Pointer to '_Experiment.ID'
;
_item.name '_H_chem_shift_constraint.Source_experiment_ID'
_item.category_id 'H_chem_shift_constraint'
_item.mandatory_code no
_item_type.code 'int'
save_
save__H_chem_shift_constraint.Auth_asym_ID
_item_description.description
;
An alternative identifier for Asym_ID that may be provided by an author.
;
_item.name '_H_chem_shift_constraint.Auth_asym_ID'
_item.category_id 'H_chem_shift_constraint'
_item.mandatory_code no
_item_type.code 'code'
save_
save__H_chem_shift_constraint.Auth_entity_assembly_ID
_item_description.description
;
An alternative identifier for Entity_assembly_ID that may be provided by
an author in order to match that used in the publication that describes the experimental
data. Note that the value is not required to be a number.
;
_item.name '_H_chem_shift_constraint.Auth_entity_assembly_ID'
_item.category_id 'H_chem_shift_constraint'
_item.mandatory_code no
_item_type.code 'int'
loop_
_item_examples.case
;
2
;
stop_
save_
save__H_chem_shift_constraint.Auth_seq_ID
_item_description.description
;
An alternative identifier for Seq_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
Note that the value is not required to be a number and does not need to correspond
to the value for Seq_ID or Comp_index_ID.
;
_item.name '_H_chem_shift_constraint.Auth_seq_ID'
_item.category_id 'H_chem_shift_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
-3
;
stop_
save_
save__H_chem_shift_constraint.Auth_comp_ID
_item_description.description
;
An alternative identifier for Comp_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_H_chem_shift_constraint.Auth_comp_ID'
_item.category_id 'H_chem_shift_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
DPN
;
stop_
save_
save__H_chem_shift_constraint.Auth_atom_ID
_item_description.description
;
An alternative identifier for Atom_ID that may be provided by an author
in order to match that used in the publication that describes the experimental data.
;
_item.name '_H_chem_shift_constraint.Auth_atom_ID'
_item.category_id 'H_chem_shift_constraint'
_item.mandatory_code no
_item_type.code 'code'
loop_
_item_examples.case
;
HB1
;
stop_
save_
save__H_chem_shift_constraint.Sf_ID
_item_description.description
;
Pointer to '_H_chem_shift_constraint_list.Sf_ID'
;
_item.name '_H_chem_shift_constraint.Sf_ID'
_item.category_id 'H_chem_shift_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__H_chem_shift_constraint.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_H_chem_shift_constraint.Entry_ID'
_item.category_id 'H_chem_shift_constraint'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__H_chem_shift_constraint.H_chem_shift_constraint_list_ID
_item_description.description
;
Pointer to '_H_chem_shift_constraint_list.ID'
;
_item.name '_H_chem_shift_constraint.H_chem_shift_constraint_list_ID'
_item.category_id 'H_chem_shift_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Peak_constraint_link_list
_category.description
;
category description not available
;
_category.id 'Peak_constraint_link_list'
loop_
_category_key.name
'_Peak_constraint_link_list.Entry_ID'
'_Peak_constraint_link_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'peak_constraint_links'
stop_
save_
save__Peak_constraint_link_list.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_Peak_constraint_link_list.Sf_category'
_item.category_id 'Peak_constraint_link_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Peak_constraint_link_list.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_Peak_constraint_link_list.Sf_framecode'
_item.category_id 'Peak_constraint_link_list'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Peak_constraint_link_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Peak_constraint_link_list.Entry_ID'
_item.category_id 'Peak_constraint_link_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Peak_constraint_link_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Peak_constraint_link_list.Sf_ID' 'Peak_constraint_link_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Peak_constraint_link_list.ID
_item_description.description
;
Unique identifier for the reported list of linked spectral peaks and constraints.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Peak_constraint_link_list.ID' 'Peak_constraint_link_list' yes
'_Peak_constraint_link.Peak_constraint_link_list_ID' 'Peak_constraint_link' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Peak_constraint_link.Peak_constraint_link_list_ID' '_Peak_constraint_link_list.ID'
stop_
_item_type.code 'int'
save_
save__Peak_constraint_link_list.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Peak_constraint_link_list.Name'
_item.category_id 'Peak_constraint_link_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save_Peak_constraint_link
_category.description
;
category description not available
;
_category.id 'Peak_constraint_link'
loop_
_category_key.name
'_Peak_constraint_link.ID'
'_Peak_constraint_link.Entry_ID'
'_Peak_constraint_link.Peak_constraint_link_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'peak_constraint_links'
stop_
save_
save__Peak_constraint_link.ID
_item_description.description
;
Unique identifier for the linked spectral peak and constraint.
;
_item.name '_Peak_constraint_link.ID'
_item.category_id 'Peak_constraint_link'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Peak_constraint_link.Spectral_Peak_list_Sf_framecode
_item_description.description
;
A pointer to the Sf_framecode for the save frame where the spectral peak
list is found.
;
_item.name '_Peak_constraint_link.Spectral_Peak_list_Sf_framecode'
_item.category_id 'Peak_constraint_link'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Peak_constraint_link.Spectral_peak_list_Sf_category
_item_description.description
;
The category for the spectral peak list. This value is the same for all
spectral peak list save frames.
;
_item.name '_Peak_constraint_link.Spectral_peak_list_Sf_category'
_item.category_id 'Peak_constraint_link'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag yes
_item_type.code 'code'
loop_
_item_enumeration.value
_item_enumeration.detail
spectral_peak_list ?
stop_
save_
save__Peak_constraint_link.Spectral_peak_list_ID
_item_description.description
;
A pointer to the unique ID for the save frame of category 'spectral_peak_list'.
;
_item.name '_Peak_constraint_link.Spectral_peak_list_ID'
_item.category_id 'Peak_constraint_link'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Peak_constraint_link.Peak_ID
_item_description.description
;
A pointer to the tag '_Peak.ID' in the specified spectral peak list save frame.
;
_item.name '_Peak_constraint_link.Peak_ID'
_item.category_id 'Peak_constraint_link'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Peak_constraint_link.Constraint_Sf_framecode
_item_description.description
;
A pointer to the Sf_framecode for the save frame where the linked constraint
is found.
;
_item.name '_Peak_constraint_link.Constraint_Sf_framecode'
_item.category_id 'Peak_constraint_link'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Peak_constraint_link.Constraint_Sf_category
_item_description.description
;
The category for the constraint save frame where the linked constraint is found.
;
_item.name '_Peak_constraint_link.Constraint_Sf_category'
_item.category_id 'Peak_constraint_link'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag yes
_item_type.code 'code'
loop_
_item_enumeration.value
_item_enumeration.detail
RDC_constraints ?
general_distance_constraints ?
distance_constraints ?
torsion_angle_constraints ?
stop_
save_
save__Peak_constraint_link.Constraint_list_ID
_item_description.description
;
A pointer to the unique ID for the save frame of the category for the linked
constraint.
;
_item.name '_Peak_constraint_link.Constraint_list_ID'
_item.category_id 'Peak_constraint_link'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Peak_constraint_link.Constraint_ID
_item_description.description
;
A pointer to the tag that is the unique ID for the linked constraint.
;
_item.name '_Peak_constraint_link.Constraint_ID'
_item.category_id 'Peak_constraint_link'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Peak_constraint_link.Sf_ID
_item_description.description
;
Pointer to '_Peak_constraint_link_list.Sf_ID'
;
_item.name '_Peak_constraint_link.Sf_ID'
_item.category_id 'Peak_constraint_link'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Peak_constraint_link.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Peak_constraint_link.Entry_ID'
_item.category_id 'Peak_constraint_link'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Peak_constraint_link.Peak_constraint_link_list_ID
_item_description.description
;
Pointer to '_Peak_constraint_link_list.ID'
;
_item.name '_Peak_constraint_link.Peak_constraint_link_list_ID'
_item.category_id 'Peak_constraint_link'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_SAXS_constraint_list
_category.description
;
NOT AVAILABLE
;
_category.id 'SAXS_constraint_list'
loop_
_category_key.name
'_SAXS_constraint_list.Entry_ID'
'_SAXS_constraint_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'SAXS_constraints'
stop_
save_
save__SAXS_constraint_list.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_SAXS_constraint_list.Sf_category'
_item.category_id 'SAXS_constraint_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__SAXS_constraint_list.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_SAXS_constraint_list.Sf_framecode'
_item.category_id 'SAXS_constraint_list'
_item.mandatory_code yes
_item_type.code 'framecode'
_item_default.value 'SAXS_constraint_list_1'
save_
save__SAXS_constraint_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_SAXS_constraint_list.Entry_ID'
_item.category_id 'SAXS_constraint_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__SAXS_constraint_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_SAXS_constraint_list.Sf_ID' 'SAXS_constraint_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__SAXS_constraint_list.ID
_item_description.description
;
A unique identifier for the list of SAXS data.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_SAXS_constraint_list.ID' 'SAXS_constraint_list' yes
'_SAXS_constraint_expt.SAXS_constraint_list_ID' 'SAXS_constraint_expt' yes
'_SAXS_constraint_software.SAXS_constraint_list_ID' 'SAXS_constraint_software' yes
'_SAXS_constraint.SAXS_constraint_list_ID' 'SAXS_constraint' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_SAXS_constraint_expt.SAXS_constraint_list_ID' '_SAXS_constraint_list.ID'
'_SAXS_constraint_software.SAXS_constraint_list_ID' '_SAXS_constraint_list.ID'
'_SAXS_constraint.SAXS_constraint_list_ID' '_SAXS_constraint_list.ID'
stop_
_item_type.code 'int'
save_
save__SAXS_constraint_list.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_SAXS_constraint_list.Name'
_item.category_id 'SAXS_constraint_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__SAXS_constraint_list.Data_file_name
_item_description.description
;
The name of the file submitted with this depostion that contains the quantitative
data for this saveframe.
;
_item.name '_SAXS_constraint_list.Data_file_name'
_item.category_id 'SAXS_constraint_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__SAXS_constraint_list.Sample_condition_list_ID
_item_description.description
;
Pointer to '_Sample_condition_list.ID'
;
_item.name '_SAXS_constraint_list.Sample_condition_list_ID'
_item.category_id 'SAXS_constraint_list'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__SAXS_constraint_list.Sample_condition_list_label
_item_description.description
;
The label for the set of experimental sample conditions used to collect
the data for determination of the SAXS data.
;
_item.name '_SAXS_constraint_list.Sample_condition_list_label'
_item.category_id 'SAXS_constraint_list'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__SAXS_constraint_list.Details
_item_description.description
;
Text describing the reported SAXS data.
;
_item.name '_SAXS_constraint_list.Details'
_item.category_id 'SAXS_constraint_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save__SAXS_constraint_list.Text_data_format
_item_description.description
;
The data format used to represent the SAXS data as ASCII text in the text
block that is the value to the '_SAXS_constraint_list.Text_data' tag.
;
_item.name '_SAXS_constraint_list.Text_data_format'
_item.category_id 'SAXS_constraint_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__SAXS_constraint_list.Text_data
_item_description.description
;
A set of SAXS data formatted as ASCII text.
;
_item.name '_SAXS_constraint_list.Text_data'
_item.category_id 'SAXS_constraint_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save_SAXS_constraint_expt
_category.description
;
NOT AVAILABLE
;
_category.id 'SAXS_constraint_expt'
loop_
_category_key.name
'_SAXS_constraint_expt.Experiment_ID'
'_SAXS_constraint_expt.Sample_ID'
'_SAXS_constraint_expt.Entry_ID'
'_SAXS_constraint_expt.SAXS_constraint_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'SAXS_constraints'
stop_
save_
save__SAXS_constraint_expt.Experiment_ID
_item_description.description
;
Pointer to '_Experiment.ID'
;
_item.name '_SAXS_constraint_expt.Experiment_ID'
_item.category_id 'SAXS_constraint_expt'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__SAXS_constraint_expt.Experiment_name
_item_description.description
;
Pointer to '_Experiment.Name'
;
_item.name '_SAXS_constraint_expt.Experiment_name'
_item.category_id 'SAXS_constraint_expt'
_item.mandatory_code no
_item_type.code 'line'
save_
save__SAXS_constraint_expt.Sample_ID
_item_description.description
;
Pointer to '_Sample.ID'
;
_item.name '_SAXS_constraint_expt.Sample_ID'
_item.category_id 'SAXS_constraint_expt'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__SAXS_constraint_expt.Sample_label
_item_description.description
;
Pointer to a saveframe of the category 'sample'
;
_item.name '_SAXS_constraint_expt.Sample_label'
_item.category_id 'SAXS_constraint_expt'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__SAXS_constraint_expt.Sf_ID
_item_description.description
;
Pointer to '_SAXS_constraint_list.Sf_ID'
;
_item.name '_SAXS_constraint_expt.Sf_ID'
_item.category_id 'SAXS_constraint_expt'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__SAXS_constraint_expt.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_SAXS_constraint_expt.Entry_ID'
_item.category_id 'SAXS_constraint_expt'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__SAXS_constraint_expt.SAXS_constraint_list_ID
_item_description.description
;
Pointer to '_SAXS_constraint_list.ID'
;
_item.name '_SAXS_constraint_expt.SAXS_constraint_list_ID'
_item.category_id 'SAXS_constraint_expt'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_SAXS_constraint_software
_category.description
;
NOT AVAILABLE
;
_category.id 'SAXS_constraint_software'
loop_
_category_key.name
'_SAXS_constraint_software.Software_ID'
'_SAXS_constraint_software.Entry_ID'
'_SAXS_constraint_software.SAXS_constraint_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'SAXS_constraints'
stop_
save_
save__SAXS_constraint_software.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_SAXS_constraint_software.Software_ID'
_item.category_id 'SAXS_constraint_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__SAXS_constraint_software.Software_label
_item_description.description
;
Pointer to a saveframe of the category 'software'
;
_item.name '_SAXS_constraint_software.Software_label'
_item.category_id 'SAXS_constraint_software'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__SAXS_constraint_software.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_SAXS_constraint_software.Method_ID'
_item.category_id 'SAXS_constraint_software'
_item.mandatory_code no
_item_type.code 'int'
save_
save__SAXS_constraint_software.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_SAXS_constraint_software.Method_label'
_item.category_id 'SAXS_constraint_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__SAXS_constraint_software.Sf_ID
_item_description.description
;
Pointer to '_SAXS_constraint_list.Sf_ID'
;
_item.name '_SAXS_constraint_software.Sf_ID'
_item.category_id 'SAXS_constraint_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__SAXS_constraint_software.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_SAXS_constraint_software.Entry_ID'
_item.category_id 'SAXS_constraint_software'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__SAXS_constraint_software.SAXS_constraint_list_ID
_item_description.description
;
Pointer to '_SAXS_constraint_list.ID'
;
_item.name '_SAXS_constraint_software.SAXS_constraint_list_ID'
_item.category_id 'SAXS_constraint_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_SAXS_constraint
_category.description
;
NOT AVAILABLE
;
_category.id 'SAXS_constraint'
loop_
_category_key.name
'_SAXS_constraint.ID'
'_SAXS_constraint.Entry_ID'
'_SAXS_constraint.SAXS_constraint_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'SAXS_constraints'
stop_
save_
save__SAXS_constraint.ID
_item_description.description
;
Unique identifier for the observed SAXS data item.
;
_item.name '_SAXS_constraint.ID'
_item.category_id 'SAXS_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__SAXS_constraint.Q_value
_item_description.description
;
SAXS Q value
;
_item.name '_SAXS_constraint.Q_value'
_item.category_id 'SAXS_constraint'
_item.mandatory_code no
_item_type.code 'float'
save_
save__SAXS_constraint.Intensity_val
_item_description.description
;
SAXS intensity value
;
_item.name '_SAXS_constraint.Intensity_val'
_item.category_id 'SAXS_constraint'
_item.mandatory_code no
_item_type.code 'float'
save_
save__SAXS_constraint.Intensity_val_err
_item_description.description
;
SAXS intensity value error.
;
_item.name '_SAXS_constraint.Intensity_val_err'
_item.category_id 'SAXS_constraint'
_item.mandatory_code no
_item_type.code 'float'
save_
save__SAXS_constraint.Weight_val
_item_description.description
;
SAXS weighting value assigned to the data point.
;
_item.name '_SAXS_constraint.Weight_val'
_item.category_id 'SAXS_constraint'
_item.mandatory_code no
_item_type.code 'float'
save_
save__SAXS_constraint.Sf_ID
_item_description.description
;
Pointer to '_SAXS_constraint_list.Sf_ID'
;
_item.name '_SAXS_constraint.Sf_ID'
_item.category_id 'SAXS_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__SAXS_constraint.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_SAXS_constraint.Entry_ID'
_item.category_id 'SAXS_constraint'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__SAXS_constraint.SAXS_constraint_list_ID
_item_description.description
;
Pointer to '_SAXS_constraint_list.ID'
;
_item.name '_SAXS_constraint.SAXS_constraint_list_ID'
_item.category_id 'SAXS_constraint'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Other_constraint_list
_category.description
;
Items in the other_constraint_list category provide information about a list of reported constraint values that do not fit in any of the specifically defined constraint categories.
;
_category.id 'Other_constraint_list'
loop_
_category_key.name
'_Other_constraint_list.Entry_ID'
'_Other_constraint_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'other_constraints'
stop_
save_
save__Other_constraint_list.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_Other_constraint_list.Sf_category'
_item.category_id 'Other_constraint_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Other_constraint_list.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_Other_constraint_list.Sf_framecode'
_item.category_id 'Other_constraint_list'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Other_constraint_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Other_constraint_list.Entry_ID'
_item.category_id 'Other_constraint_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Other_constraint_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Other_constraint_list.Sf_ID' 'Other_constraint_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Other_constraint_list.ID
_item_description.description
;
Unique identifier for the list of constraints classified as 'other.'
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Other_constraint_list.ID' 'Other_constraint_list' yes
'_Other_constraint_expt.Other_constraint_list_ID' 'Other_constraint_expt' yes
'_Other_constraint_software.Other_constraint_list_ID' 'Other_constraint_software' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Other_constraint_expt.Other_constraint_list_ID' '_Other_constraint_list.ID'
'_Other_constraint_software.Other_constraint_list_ID' '_Other_constraint_list.ID'
stop_
_item_type.code 'int'
save_
save__Other_constraint_list.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Other_constraint_list.Name'
_item.category_id 'Other_constraint_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Other_constraint_list.Details
_item_description.description
;
Text description providing additional information about the reported constraints.
;
_item.name '_Other_constraint_list.Details'
_item.category_id 'Other_constraint_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Other_constraint_list.Entity_assembly_ID
_item_description.description
;
Pointer to '_Entity_assembly.ID'
;
_item.name '_Other_constraint_list.Entity_assembly_ID'
_item.category_id 'Other_constraint_list'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Other_constraint_list.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_Other_constraint_list.Entity_ID'
_item.category_id 'Other_constraint_list'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Other_constraint_list.Type
_item_description.description
;
The type of reported constraint.
;
_item.name '_Other_constraint_list.Type'
_item.category_id 'Other_constraint_list'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Other_constraint_list.Subtype
_item_description.description
;
A subclassification for the type of reported constraint.
;
_item.name '_Other_constraint_list.Subtype'
_item.category_id 'Other_constraint_list'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Other_constraint_list.File_name
_item_description.description
;
Name of the file that contains the 'other' constraints.
;
_item.name '_Other_constraint_list.File_name'
_item.category_id 'Other_constraint_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Other_constraint_list.File_format
_item_description.description
;
The format in which the constraint data are provided.
;
_item.name '_Other_constraint_list.File_format'
_item.category_id 'Other_constraint_list'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__Other_constraint_list.Constraint_file_ID
_item_description.description
;
Pointer to '_Constraint_file.ID'
;
_item.name '_Other_constraint_list.Constraint_file_ID'
_item.category_id 'Other_constraint_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Other_constraint_list.Block_ID
_item_description.description
;
Pointer to '_Constraint_file.Block_ID'
;
_item.name '_Other_constraint_list.Block_ID'
_item.category_id 'Other_constraint_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Other_constraint_list.Text_data_format
_item_description.description
;
The data format used to represent the other constraint data as ASCII text
in the text block that is the value to the '_Other_constraint_list.Text_data' tag.
;
_item.name '_Other_constraint_list.Text_data_format'
_item.category_id 'Other_constraint_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Other_constraint_list.Text_data
_item_description.description
;
The constraint data in a text format. This will be a large block of text.
;
_item.name '_Other_constraint_list.Text_data'
_item.category_id 'Other_constraint_list'
_item.mandatory_code yes
_item_type.code 'text'
save_
save_Other_constraint_expt
_category.description
;
Items in the other_constraint_expt category provide pointers to the NMR experiments and samples used to collect the data for a set of reported constraints.
;
_category.id 'Other_constraint_expt'
loop_
_category_key.name
'_Other_constraint_expt.Experiment_ID'
'_Other_constraint_expt.Entry_ID'
'_Other_constraint_expt.Other_constraint_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'other_constraints'
stop_
save_
save__Other_constraint_expt.Experiment_ID
_item_description.description
;
Pointer to '_Experiment.ID'
;
_item.name '_Other_constraint_expt.Experiment_ID'
_item.category_id 'Other_constraint_expt'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Other_constraint_expt.Experiment_name
_item_description.description
;
Pointer to '_Experiment.Name'
;
_item.name '_Other_constraint_expt.Experiment_name'
_item.category_id 'Other_constraint_expt'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Other_constraint_expt.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_Other_constraint_expt.Method_ID'
_item.category_id 'Other_constraint_expt'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Other_constraint_expt.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_Other_constraint_expt.Method_label'
_item.category_id 'Other_constraint_expt'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Other_constraint_expt.Sample_ID
_item_description.description
;
Pointer to '_Sample.ID'
;
_item.name '_Other_constraint_expt.Sample_ID'
_item.category_id 'Other_constraint_expt'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Other_constraint_expt.Sample_label
_item_description.description
;
Pointer to a saveframe of the category 'sample'
;
_item.name '_Other_constraint_expt.Sample_label'
_item.category_id 'Other_constraint_expt'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Other_constraint_expt.Sample_state
_item_description.description
;
Physical state of the sample either anisotropic or isotropic.
;
_item.name '_Other_constraint_expt.Sample_state'
_item.category_id 'Other_constraint_expt'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
isotropic ?
anisotropic ?
solid ?
stop_
save_
save__Other_constraint_expt.Sf_ID
_item_description.description
;
Pointer to '_Other_constraint_list.Sf_ID'
;
_item.name '_Other_constraint_expt.Sf_ID'
_item.category_id 'Other_constraint_expt'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Other_constraint_expt.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Other_constraint_expt.Entry_ID'
_item.category_id 'Other_constraint_expt'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Other_constraint_expt.Other_constraint_list_ID
_item_description.description
;
Pointer to '_Other_constraint_list.ID'
;
_item.name '_Other_constraint_expt.Other_constraint_list_ID'
_item.category_id 'Other_constraint_expt'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Other_constraint_software
_category.description
;
Items in the other_constraint_software category provide pointers to the software category and methods category where descriptions of software applications and methods can be found.
;
_category.id 'Other_constraint_software'
loop_
_category_key.name
'_Other_constraint_software.Software_ID'
'_Other_constraint_software.Entry_ID'
'_Other_constraint_software.Other_constraint_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'other_constraints'
stop_
save_
save__Other_constraint_software.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_Other_constraint_software.Software_ID'
_item.category_id 'Other_constraint_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Other_constraint_software.Software_label
_item_description.description
;
Pointer to a saveframe of the category 'software'
;
_item.name '_Other_constraint_software.Software_label'
_item.category_id 'Other_constraint_software'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Other_constraint_software.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_Other_constraint_software.Method_ID'
_item.category_id 'Other_constraint_software'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Other_constraint_software.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_Other_constraint_software.Method_label'
_item.category_id 'Other_constraint_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Other_constraint_software.Sf_ID
_item_description.description
;
Pointer to '_Other_constraint_list.Sf_ID'
;
_item.name '_Other_constraint_software.Sf_ID'
_item.category_id 'Other_constraint_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Other_constraint_software.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Other_constraint_software.Entry_ID'
_item.category_id 'Other_constraint_software'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Other_constraint_software.Other_constraint_list_ID
_item_description.description
;
Pointer to '_Other_constraint_list.ID'
;
_item.name '_Other_constraint_software.Other_constraint_list_ID'
_item.category_id 'Other_constraint_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Org_constr_file_comment
_category.description
;
NOT AVAILABLE
;
_category.id 'Org_constr_file_comment'
loop_
_category_key.name
'_Org_constr_file_comment.Entry_ID'
'_Org_constr_file_comment.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'org_constr_file_comment'
stop_
save_
save__Org_constr_file_comment.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_Org_constr_file_comment.Sf_category'
_item.category_id 'Org_constr_file_comment'
_item.mandatory_code no
_item_type.code 'code'
save_
save__Org_constr_file_comment.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_Org_constr_file_comment.Sf_framecode'
_item.category_id 'Org_constr_file_comment'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Org_constr_file_comment.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Org_constr_file_comment.Entry_ID'
_item.category_id 'Org_constr_file_comment'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Org_constr_file_comment.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
_item.name '_Org_constr_file_comment.Sf_ID'
_item.category_id 'Org_constr_file_comment'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Org_constr_file_comment.ID
_item_description.description
;
Local unique identifier for the listed comment.
;
_item.name '_Org_constr_file_comment.ID'
_item.category_id 'Org_constr_file_comment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Org_constr_file_comment.Constraint_file_ID
_item_description.description
;
Pointer to '_Constraint_file.ID'
;
_item.name '_Org_constr_file_comment.Constraint_file_ID'
_item.category_id 'Org_constr_file_comment'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Org_constr_file_comment.Block_ID
_item_description.description
;
Pointer to '_Constraint_file.Block_ID'
;
_item.name '_Org_constr_file_comment.Block_ID'
_item.category_id 'Org_constr_file_comment'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Org_constr_file_comment.Details
_item_description.description
;
Text describing the comment or the significance of the listed comment.
;
_item.name '_Org_constr_file_comment.Details'
_item.category_id 'Org_constr_file_comment'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Org_constr_file_comment.Comment
_item_description.description
;
A comment extracted from an original constraint file.
;
_item.name '_Org_constr_file_comment.Comment'
_item.category_id 'Org_constr_file_comment'
_item.mandatory_code no
_item_type.code 'text'
save_
save_MZ_ratio_data_list
_category.description
;
NOT AVAILABLE
;
_category.id 'MZ_ratio_data_list'
loop_
_category_key.name
'_MZ_ratio_data_list.Entry_ID'
'_MZ_ratio_data_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'MS_MZ_data'
stop_
save_
save__MZ_ratio_data_list.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_MZ_ratio_data_list.Sf_category'
_item.category_id 'MZ_ratio_data_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__MZ_ratio_data_list.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_MZ_ratio_data_list.Sf_framecode'
_item.category_id 'MZ_ratio_data_list'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__MZ_ratio_data_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_MZ_ratio_data_list.Entry_ID'
_item.category_id 'MZ_ratio_data_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__MZ_ratio_data_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_MZ_ratio_data_list.Sf_ID' 'MZ_ratio_data_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__MZ_ratio_data_list.ID
_item_description.description
;
Unique identifier for the list of reported mass spectral MZ values.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_MZ_ratio_data_list.ID' 'MZ_ratio_data_list' yes
'_MZ_ratio_experiment.MZ_ratio_data_list_ID' 'MZ_ratio_experiment' yes
'_MZ_ratio_software.MZ_ratio_data_list_ID' 'MZ_ratio_software' yes
'_MZ_ratio_spectrum_param.MZ_ratio_data_list_ID' 'MZ_ratio_spectrum_param' yes
'_MZ_precursor_ion.MZ_ratio_data_list_ID' 'MZ_precursor_ion' yes
'_MZ_precursor_ion_annotation.MZ_ratio_data_list_ID' 'MZ_precursor_ion_annotation' yes
'_MZ_product_ion.MZ_ratio_data_list_ID' 'MZ_product_ion' yes
'_MZ_product_ion_annotation.MZ_ratio_data_list_ID' 'MZ_product_ion_annotation' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_MZ_ratio_experiment.MZ_ratio_data_list_ID' '_MZ_ratio_data_list.ID'
'_MZ_ratio_software.MZ_ratio_data_list_ID' '_MZ_ratio_data_list.ID'
'_MZ_ratio_spectrum_param.MZ_ratio_data_list_ID' '_MZ_ratio_data_list.ID'
'_MZ_precursor_ion.MZ_ratio_data_list_ID' '_MZ_ratio_data_list.ID'
'_MZ_precursor_ion_annotation.MZ_ratio_data_list_ID' '_MZ_ratio_data_list.ID'
'_MZ_product_ion.MZ_ratio_data_list_ID' '_MZ_ratio_data_list.ID'
'_MZ_product_ion_annotation.MZ_ratio_data_list_ID' '_MZ_ratio_data_list.ID'
stop_
_item_type.code 'int'
save_
save__MZ_ratio_data_list.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_MZ_ratio_data_list.Name'
_item.category_id 'MZ_ratio_data_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__MZ_ratio_data_list.Sample_condition_list_ID
_item_description.description
;
Pointer to '_Sample_condition_list.ID'
;
_item.name '_MZ_ratio_data_list.Sample_condition_list_ID'
_item.category_id 'MZ_ratio_data_list'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__MZ_ratio_data_list.Sample_condition_list_label
_item_description.description
;
The label for the set of experimental sample conditions used to collect
the data for determination of the MZ ratio values.
;
_item.name '_MZ_ratio_data_list.Sample_condition_list_label'
_item.category_id 'MZ_ratio_data_list'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__MZ_ratio_data_list.Mass_spec_ref_compd_set_ID
_item_description.description
;
Pointer to '_Mass_spec_ref_compd_set.ID'
;
_item.name '_MZ_ratio_data_list.Mass_spec_ref_compd_set_ID'
_item.category_id 'MZ_ratio_data_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__MZ_ratio_data_list.Mass_spec_ref_compd_set_label
_item_description.description
;
Pointer to a saveframe of the category 'Mass spec ref compd set'
;
_item.name '_MZ_ratio_data_list.Mass_spec_ref_compd_set_label'
_item.category_id 'MZ_ratio_data_list'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__MZ_ratio_data_list.Mass_spec_ref_compd_ID
_item_description.description
;
Pointer to '_Mass_spec_ref_compd.ID'
;
_item.name '_MZ_ratio_data_list.Mass_spec_ref_compd_ID'
_item.category_id 'MZ_ratio_data_list'
_item.mandatory_code no
_item_type.code 'int'
save_
save__MZ_ratio_data_list.MZ_error_units
_item_description.description
;
Units for the reported MZ error values.
;
_item.name '_MZ_ratio_data_list.MZ_error_units'
_item.category_id 'MZ_ratio_data_list'
_item.mandatory_code no
_item_type.code 'code'
save_
save__MZ_ratio_data_list.Intensity_units
_item_description.description
;
Units for the reported intensity values.
;
_item.name '_MZ_ratio_data_list.Intensity_units'
_item.category_id 'MZ_ratio_data_list'
_item.mandatory_code no
_item_type.code 'code'
save_
save__MZ_ratio_data_list.Error_derivation_method
_item_description.description
;
Method used to derive the reported error values.
;
_item.name '_MZ_ratio_data_list.Error_derivation_method'
_item.category_id 'MZ_ratio_data_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__MZ_ratio_data_list.Details
_item_description.description
;
Text describing the reported MZ ratio values.
;
_item.name '_MZ_ratio_data_list.Details'
_item.category_id 'MZ_ratio_data_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save__MZ_ratio_data_list.Text_data_format
_item_description.description
;
The data format used to represent the MZ ratio data as ASCII text in the
text block that is the value to the '_MZ_ratio_data_list.Text_data' tag.
;
_item.name '_MZ_ratio_data_list.Text_data_format'
_item.category_id 'MZ_ratio_data_list'
_item.mandatory_code no
_item_type.code 'code'
save_
save__MZ_ratio_data_list.Text_data
_item_description.description
;
A set of MZ ratio data formatted as ASCII text.
;
_item.name '_MZ_ratio_data_list.Text_data'
_item.category_id 'MZ_ratio_data_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save_MZ_ratio_experiment
_category.description
;
NOT AVAILABLE
;
_category.id 'MZ_ratio_experiment'
loop_
_category_key.name
'_MZ_ratio_experiment.Experiment_ID'
'_MZ_ratio_experiment.Entry_ID'
'_MZ_ratio_experiment.MZ_ratio_data_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'MS_MZ_data'
stop_
save_
save__MZ_ratio_experiment.Experiment_ID
_item_description.description
;
Pointer to '_Experiment.ID'
;
_item.name '_MZ_ratio_experiment.Experiment_ID'
_item.category_id 'MZ_ratio_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__MZ_ratio_experiment.Experiment_name
_item_description.description
;
Pointer to '_Experiment.Name'
;
_item.name '_MZ_ratio_experiment.Experiment_name'
_item.category_id 'MZ_ratio_experiment'
_item.mandatory_code no
_item_type.code 'line'
save_
save__MZ_ratio_experiment.Sample_ID
_item_description.description
;
Pointer to '_Sample.ID'
;
_item.name '_MZ_ratio_experiment.Sample_ID'
_item.category_id 'MZ_ratio_experiment'
_item.mandatory_code no
_item_type.code 'int'
save_
save__MZ_ratio_experiment.Sample_label
_item_description.description
;
Pointer to a saveframe of the category 'sample'
;
_item.name '_MZ_ratio_experiment.Sample_label'
_item.category_id 'MZ_ratio_experiment'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__MZ_ratio_experiment.Sf_ID
_item_description.description
;
Pointer to '_MZ_ratio_data_list.Sf_ID'
;
_item.name '_MZ_ratio_experiment.Sf_ID'
_item.category_id 'MZ_ratio_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__MZ_ratio_experiment.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_MZ_ratio_experiment.Entry_ID'
_item.category_id 'MZ_ratio_experiment'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__MZ_ratio_experiment.MZ_ratio_data_list_ID
_item_description.description
;
Pointer to '_MZ_ratio_data_list.ID'
;
_item.name '_MZ_ratio_experiment.MZ_ratio_data_list_ID'
_item.category_id 'MZ_ratio_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_MZ_ratio_software
_category.description
;
NOT AVAILABLE
;
_category.id 'MZ_ratio_software'
loop_
_category_key.name
'_MZ_ratio_software.Software_ID'
'_MZ_ratio_software.Entry_ID'
'_MZ_ratio_software.MZ_ratio_data_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'MS_MZ_data'
stop_
save_
save__MZ_ratio_software.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_MZ_ratio_software.Software_ID'
_item.category_id 'MZ_ratio_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__MZ_ratio_software.Software_label
_item_description.description
;
Pointer to a saveframe of the category 'software'
;
_item.name '_MZ_ratio_software.Software_label'
_item.category_id 'MZ_ratio_software'
_item.mandatory_code yes
_item_type.code 'framecode'
loop_
_item_examples.case
;
Software label
;
stop_
save_
save__MZ_ratio_software.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_MZ_ratio_software.Method_ID'
_item.category_id 'MZ_ratio_software'
_item.mandatory_code no
_item_type.code 'int'
save_
save__MZ_ratio_software.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_MZ_ratio_software.Method_label'
_item.category_id 'MZ_ratio_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__MZ_ratio_software.Sf_ID
_item_description.description
;
Pointer to '_MZ_ratio_data_list.Sf_ID'
;
_item.name '_MZ_ratio_software.Sf_ID'
_item.category_id 'MZ_ratio_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__MZ_ratio_software.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_MZ_ratio_software.Entry_ID'
_item.category_id 'MZ_ratio_software'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__MZ_ratio_software.MZ_ratio_data_list_ID
_item_description.description
;
Pointer to '_MZ_ratio_data_list.ID'
;
_item.name '_MZ_ratio_software.MZ_ratio_data_list_ID'
_item.category_id 'MZ_ratio_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_MZ_ratio_spectrum_param
_category.description
;
NOT AVAILABLE
;
_category.id 'MZ_ratio_spectrum_param'
loop_
_category_key.name
'_MZ_ratio_spectrum_param.ID'
'_MZ_ratio_spectrum_param.Entry_ID'
'_MZ_ratio_spectrum_param.MZ_ratio_data_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'MS_MZ_data'
stop_
save_
save__MZ_ratio_spectrum_param.ID
_item_description.description
;
Unique identifier for the reported parameter value.
;
_item.name '_MZ_ratio_spectrum_param.ID'
_item.category_id 'MZ_ratio_spectrum_param'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__MZ_ratio_spectrum_param.Name
_item_description.description
;
The name given the parameter
;
_item.name '_MZ_ratio_spectrum_param.Name'
_item.category_id 'MZ_ratio_spectrum_param'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__MZ_ratio_spectrum_param.Value
_item_description.description
;
The value given for the parameter.
;
_item.name '_MZ_ratio_spectrum_param.Value'
_item.category_id 'MZ_ratio_spectrum_param'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__MZ_ratio_spectrum_param.Units
_item_description.description
;
The units used for the value of the parameter.
;
_item.name '_MZ_ratio_spectrum_param.Units'
_item.category_id 'MZ_ratio_spectrum_param'
_item.mandatory_code no
_item_type.code 'code'
save_
save__MZ_ratio_spectrum_param.Sf_ID
_item_description.description
;
Pointer to '_MZ_ratio_data_list.Sf_ID'
;
_item.name '_MZ_ratio_spectrum_param.Sf_ID'
_item.category_id 'MZ_ratio_spectrum_param'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__MZ_ratio_spectrum_param.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_MZ_ratio_spectrum_param.Entry_ID'
_item.category_id 'MZ_ratio_spectrum_param'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__MZ_ratio_spectrum_param.MZ_ratio_data_list_ID
_item_description.description
;
Pointer to '_MZ_ratio_data_list.ID'
;
_item.name '_MZ_ratio_spectrum_param.MZ_ratio_data_list_ID'
_item.category_id 'MZ_ratio_spectrum_param'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_MZ_precursor_ion
_category.description
;
NOT AVAILABLE
;
_category.id 'MZ_precursor_ion'
loop_
_category_key.name
'_MZ_precursor_ion.ID'
'_MZ_precursor_ion.Entry_ID'
'_MZ_precursor_ion.MZ_ratio_data_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'MS_MZ_data'
stop_
save_
save__MZ_precursor_ion.ID
_item_description.description
;
Unique identifier for the observed precursor ion MZ ratio value.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_MZ_precursor_ion.ID' 'MZ_precursor_ion' yes
'_MZ_precursor_ion_annotation.MZ_precursor_ion_ID' 'MZ_precursor_ion_annotation' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_MZ_precursor_ion_annotation.MZ_precursor_ion_ID' '_MZ_precursor_ion.ID'
stop_
_item_type.code 'int'
save_
save__MZ_precursor_ion.MZ_ratio
_item_description.description
;
A reported mass to charge ratio value.
;
_item.name '_MZ_precursor_ion.MZ_ratio'
_item.category_id 'MZ_precursor_ion'
_item.mandatory_code yes
_item_type.code 'float'
save_
save__MZ_precursor_ion.MZ_ratio_err
_item_description.description
;
The error in the reported mass to charge ratio value.
;
_item.name '_MZ_precursor_ion.MZ_ratio_err'
_item.category_id 'MZ_precursor_ion'
_item.mandatory_code no
_item_type.code 'float'
save_
save__MZ_precursor_ion.Intensity
_item_description.description
;
The intensity of the mass to charge ratio signal.
;
_item.name '_MZ_precursor_ion.Intensity'
_item.category_id 'MZ_precursor_ion'
_item.mandatory_code no
_item_type.code 'float'
save_
save__MZ_precursor_ion.Relative_intensity
_item_description.description
;
The relative intensity of the mass to charge ratio value.
;
_item.name '_MZ_precursor_ion.Relative_intensity'
_item.category_id 'MZ_precursor_ion'
_item.mandatory_code no
_item_type.code 'float'
save_
save__MZ_precursor_ion.S_N_ratio
_item_description.description
;
The signal to noise ratio of the mass to charge signal.
;
_item.name '_MZ_precursor_ion.S_N_ratio'
_item.category_id 'MZ_precursor_ion'
_item.mandatory_code no
_item_type.code 'float'
save_
save__MZ_precursor_ion.Full_width_half_maximum
_item_description.description
;
The full width of the mass to charge signal at half maximum intensity.
;
_item.name '_MZ_precursor_ion.Full_width_half_maximum'
_item.category_id 'MZ_precursor_ion'
_item.mandatory_code no
_item_type.code 'float'
save_
save__MZ_precursor_ion.Sf_ID
_item_description.description
;
Pointer to '_MZ_ratio_data_list.Sf_ID'
;
_item.name '_MZ_precursor_ion.Sf_ID'
_item.category_id 'MZ_precursor_ion'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__MZ_precursor_ion.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_MZ_precursor_ion.Entry_ID'
_item.category_id 'MZ_precursor_ion'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__MZ_precursor_ion.MZ_ratio_data_list_ID
_item_description.description
;
Pointer to '_MZ_ratio_data_list.ID'
;
_item.name '_MZ_precursor_ion.MZ_ratio_data_list_ID'
_item.category_id 'MZ_precursor_ion'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_MZ_precursor_ion_annotation
_category.description
;
NOT AVAILABLE
;
_category.id 'MZ_precursor_ion_annotation'
loop_
_category_key.name
'_MZ_precursor_ion_annotation.ID'
'_MZ_precursor_ion_annotation.MZ_precursor_ion_ID'
'_MZ_precursor_ion_annotation.Entry_ID'
'_MZ_precursor_ion_annotation.MZ_ratio_data_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'MS_MZ_data'
stop_
save_
save__MZ_precursor_ion_annotation.ID
_item_description.description
;
Unique identifier for the reported MZ ratio annotation.
;
_item.name '_MZ_precursor_ion_annotation.ID'
_item.category_id 'MZ_precursor_ion_annotation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__MZ_precursor_ion_annotation.MZ_precursor_ion_ID
_item_description.description
;
Pointer to '_MZ_precursor_ion.ID'
;
_item.name '_MZ_precursor_ion_annotation.MZ_precursor_ion_ID'
_item.category_id 'MZ_precursor_ion_annotation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__MZ_precursor_ion_annotation.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_MZ_precursor_ion_annotation.Entity_ID'
_item.category_id 'MZ_precursor_ion_annotation'
_item.mandatory_code no
_item_type.code 'int'
save_
save__MZ_precursor_ion_annotation.Comp_index_ID
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_MZ_precursor_ion_annotation.Comp_index_ID'
_item.category_id 'MZ_precursor_ion_annotation'
_item.mandatory_code no
_item_type.code 'int'
save_
save__MZ_precursor_ion_annotation.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_MZ_precursor_ion_annotation.Comp_ID'
_item.category_id 'MZ_precursor_ion_annotation'
_item.mandatory_code no
_item_type.code 'code'
save_
save__MZ_precursor_ion_annotation.Chemical_composition
_item_description.description
;
Chemical composition of the chemical fragment assigned to the MZ ratio.
;
_item.name '_MZ_precursor_ion_annotation.Chemical_composition'
_item.category_id 'MZ_precursor_ion_annotation'
_item.mandatory_code no
_item_type.code 'line'
save_
save__MZ_precursor_ion_annotation.Sf_ID
_item_description.description
;
Pointer to '_MZ_ratio_data_list.Sf_ID'
;
_item.name '_MZ_precursor_ion_annotation.Sf_ID'
_item.category_id 'MZ_precursor_ion_annotation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__MZ_precursor_ion_annotation.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_MZ_precursor_ion_annotation.Entry_ID'
_item.category_id 'MZ_precursor_ion_annotation'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__MZ_precursor_ion_annotation.MZ_ratio_data_list_ID
_item_description.description
;
Pointer to '_MZ_ratio_data_list.ID'
;
_item.name '_MZ_precursor_ion_annotation.MZ_ratio_data_list_ID'
_item.category_id 'MZ_precursor_ion_annotation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_MZ_product_ion
_category.description
;
NOT AVAILABLE
;
_category.id 'MZ_product_ion'
loop_
_category_key.name
'_MZ_product_ion.ID'
'_MZ_product_ion.Entry_ID'
'_MZ_product_ion.MZ_ratio_data_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'MS_MZ_data'
stop_
save_
save__MZ_product_ion.ID
_item_description.description
;
Unique identifier for the observed product ion MZ ratio value.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_MZ_product_ion.ID' 'MZ_product_ion' yes
'_MZ_product_ion_annotation.MZ_product_ion_ID' 'MZ_product_ion_annotation' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_MZ_product_ion_annotation.MZ_product_ion_ID' '_MZ_product_ion.ID'
stop_
_item_type.code 'int'
save_
save__MZ_product_ion.MZ_ratio
_item_description.description
;
A reported mass to charge ratio value.
;
_item.name '_MZ_product_ion.MZ_ratio'
_item.category_id 'MZ_product_ion'
_item.mandatory_code yes
_item_type.code 'float'
save_
save__MZ_product_ion.MZ_ratio_err
_item_description.description
;
The error in the reported mass to charge ratio value.
;
_item.name '_MZ_product_ion.MZ_ratio_err'
_item.category_id 'MZ_product_ion'
_item.mandatory_code no
_item_type.code 'float'
save_
save__MZ_product_ion.Intensity
_item_description.description
;
The intensity of the mass to charge ratio signal.
;
_item.name '_MZ_product_ion.Intensity'
_item.category_id 'MZ_product_ion'
_item.mandatory_code no
_item_type.code 'float'
save_
save__MZ_product_ion.Relative_intensity
_item_description.description
;
The relative intensity of the mass to charge ratio value.
;
_item.name '_MZ_product_ion.Relative_intensity'
_item.category_id 'MZ_product_ion'
_item.mandatory_code no
_item_type.code 'float'
save_
save__MZ_product_ion.S_N_ratio
_item_description.description
;
The signal to noise ratio of the mass to charge signal.
;
_item.name '_MZ_product_ion.S_N_ratio'
_item.category_id 'MZ_product_ion'
_item.mandatory_code no
_item_type.code 'float'
save_
save__MZ_product_ion.Full_width_half_maximum
_item_description.description
;
The full width of the mass to charge signal at half maximum intensity.
;
_item.name '_MZ_product_ion.Full_width_half_maximum'
_item.category_id 'MZ_product_ion'
_item.mandatory_code no
_item_type.code 'float'
save_
save__MZ_product_ion.Sf_ID
_item_description.description
;
Pointer to '_MZ_ratio_data_list.Sf_ID'
;
_item.name '_MZ_product_ion.Sf_ID'
_item.category_id 'MZ_product_ion'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__MZ_product_ion.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_MZ_product_ion.Entry_ID'
_item.category_id 'MZ_product_ion'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__MZ_product_ion.MZ_ratio_data_list_ID
_item_description.description
;
Pointer to '_MZ_ratio_data_list.ID'
;
_item.name '_MZ_product_ion.MZ_ratio_data_list_ID'
_item.category_id 'MZ_product_ion'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_MZ_product_ion_annotation
_category.description
;
NOT AVAILABLE
;
_category.id 'MZ_product_ion_annotation'
loop_
_category_key.name
'_MZ_product_ion_annotation.ID'
'_MZ_product_ion_annotation.MZ_product_ion_ID'
'_MZ_product_ion_annotation.Entry_ID'
'_MZ_product_ion_annotation.MZ_ratio_data_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'MS_MZ_data'
stop_
save_
save__MZ_product_ion_annotation.ID
_item_description.description
;
Unique identifier for the reported MZ ratio annotation.
;
_item.name '_MZ_product_ion_annotation.ID'
_item.category_id 'MZ_product_ion_annotation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__MZ_product_ion_annotation.MZ_product_ion_ID
_item_description.description
;
Pointer to '_MZ_product_ion.ID'
;
_item.name '_MZ_product_ion_annotation.MZ_product_ion_ID'
_item.category_id 'MZ_product_ion_annotation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__MZ_product_ion_annotation.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_MZ_product_ion_annotation.Entity_ID'
_item.category_id 'MZ_product_ion_annotation'
_item.mandatory_code no
_item_type.code 'int'
save_
save__MZ_product_ion_annotation.Comp_index_ID
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_MZ_product_ion_annotation.Comp_index_ID'
_item.category_id 'MZ_product_ion_annotation'
_item.mandatory_code no
_item_type.code 'int'
save_
save__MZ_product_ion_annotation.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_MZ_product_ion_annotation.Comp_ID'
_item.category_id 'MZ_product_ion_annotation'
_item.mandatory_code no
_item_type.code 'code'
save_
save__MZ_product_ion_annotation.Chemical_composition
_item_description.description
;
Chemical composition of the chemical fragment assigned to the MZ ratio.
;
_item.name '_MZ_product_ion_annotation.Chemical_composition'
_item.category_id 'MZ_product_ion_annotation'
_item.mandatory_code no
_item_type.code 'line'
save_
save__MZ_product_ion_annotation.Sf_ID
_item_description.description
;
Pointer to '_MZ_ratio_data_list.Sf_ID'
;
_item.name '_MZ_product_ion_annotation.Sf_ID'
_item.category_id 'MZ_product_ion_annotation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__MZ_product_ion_annotation.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_MZ_product_ion_annotation.Entry_ID'
_item.category_id 'MZ_product_ion_annotation'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__MZ_product_ion_annotation.MZ_ratio_data_list_ID
_item_description.description
;
Pointer to '_MZ_ratio_data_list.ID'
;
_item.name '_MZ_product_ion_annotation.MZ_ratio_data_list_ID'
_item.category_id 'MZ_product_ion_annotation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_MS_chromatogram_list
_category.description
;
NOT AVAILABLE
;
_category.id 'MS_chromatogram_list'
loop_
_category_key.name
'_MS_chromatogram_list.Entry_ID'
'_MS_chromatogram_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'MS_chromatogram'
stop_
save_
save__MS_chromatogram_list.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_MS_chromatogram_list.Sf_category'
_item.category_id 'MS_chromatogram_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__MS_chromatogram_list.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_MS_chromatogram_list.Sf_framecode'
_item.category_id 'MS_chromatogram_list'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__MS_chromatogram_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_MS_chromatogram_list.Entry_ID'
_item.category_id 'MS_chromatogram_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__MS_chromatogram_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_MS_chromatogram_list.Sf_ID' 'MS_chromatogram_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__MS_chromatogram_list.ID
_item_description.description
;
Unique identifier for the list of reported mass spectral MZ values from
a MS chromatogram.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_MS_chromatogram_list.ID' 'MS_chromatogram_list' yes
'_MS_chromatogram_experiment.MS_chromatogram_list_ID' 'MS_chromatogram_experiment' yes
'_MS_chromatogram_software.MS_chromatogram_list_ID' 'MS_chromatogram_software' yes
'_MS_chromatogram_param.MS_chromatogram_list_ID' 'MS_chromatogram_param' yes
'_MS_chromatogram_ion.MS_chromatogram_list_ID' 'MS_chromatogram_ion' yes
'_MS_chrom_ion_annotation.MS_chromatogram_list_ID' 'MS_chrom_ion_annotation' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_MS_chromatogram_experiment.MS_chromatogram_list_ID' '_MS_chromatogram_list.ID'
'_MS_chromatogram_software.MS_chromatogram_list_ID' '_MS_chromatogram_list.ID'
'_MS_chromatogram_param.MS_chromatogram_list_ID' '_MS_chromatogram_list.ID'
'_MS_chromatogram_ion.MS_chromatogram_list_ID' '_MS_chromatogram_list.ID'
'_MS_chrom_ion_annotation.MS_chromatogram_list_ID' '_MS_chromatogram_list.ID'
stop_
_item_type.code 'int'
save_
save__MS_chromatogram_list.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_MS_chromatogram_list.Name'
_item.category_id 'MS_chromatogram_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__MS_chromatogram_list.Sample_condition_list_ID
_item_description.description
;
Pointer to '_Sample_condition_list.ID'
;
_item.name '_MS_chromatogram_list.Sample_condition_list_ID'
_item.category_id 'MS_chromatogram_list'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__MS_chromatogram_list.Sample_condition_list_label
_item_description.description
;
The label for the set of experimental sample conditions used to collect
the data for determination of the MZ ratio values.
;
_item.name '_MS_chromatogram_list.Sample_condition_list_label'
_item.category_id 'MS_chromatogram_list'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__MS_chromatogram_list.Details
_item_description.description
;
Text describing the reported MZ ratio values.
;
_item.name '_MS_chromatogram_list.Details'
_item.category_id 'MS_chromatogram_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save__MS_chromatogram_list.Text_data_format
_item_description.description
;
The data format used to represent the MZ ratio data as ASCII text in the
text block that is the value to the '_MS_chromatogram_list.Text_data' tag.
;
_item.name '_MS_chromatogram_list.Text_data_format'
_item.category_id 'MS_chromatogram_list'
_item.mandatory_code no
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'code'
loop_
_item_enumeration.value
_item_enumeration.detail
mzML ?
mzDAta ?
stop_
save_
save__MS_chromatogram_list.Text_data
_item_description.description
;
A set of MZ ratio data formatted as ASCII text.
;
_item.name '_MS_chromatogram_list.Text_data'
_item.category_id 'MS_chromatogram_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save_MS_chromatogram_experiment
_category.description
;
NOT AVAILABLE
;
_category.id 'MS_chromatogram_experiment'
loop_
_category_key.name
'_MS_chromatogram_experiment.Experiment_ID'
'_MS_chromatogram_experiment.Entry_ID'
'_MS_chromatogram_experiment.MS_chromatogram_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'MS_chromatogram'
stop_
save_
save__MS_chromatogram_experiment.Experiment_ID
_item_description.description
;
Pointer to '_Experiment.ID'
;
_item.name '_MS_chromatogram_experiment.Experiment_ID'
_item.category_id 'MS_chromatogram_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__MS_chromatogram_experiment.Experiment_name
_item_description.description
;
Pointer to '_Experiment.Name'
;
_item.name '_MS_chromatogram_experiment.Experiment_name'
_item.category_id 'MS_chromatogram_experiment'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__MS_chromatogram_experiment.Sample_ID
_item_description.description
;
Pointer to '_Sample.ID'
;
_item.name '_MS_chromatogram_experiment.Sample_ID'
_item.category_id 'MS_chromatogram_experiment'
_item.mandatory_code no
_item_type.code 'int'
save_
save__MS_chromatogram_experiment.Sample_label
_item_description.description
;
Pointer to a saveframe of the category 'sample'
;
_item.name '_MS_chromatogram_experiment.Sample_label'
_item.category_id 'MS_chromatogram_experiment'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__MS_chromatogram_experiment.Sf_ID
_item_description.description
;
Pointer to '_MS_chromatogram_list.Sf_ID'
;
_item.name '_MS_chromatogram_experiment.Sf_ID'
_item.category_id 'MS_chromatogram_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__MS_chromatogram_experiment.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_MS_chromatogram_experiment.Entry_ID'
_item.category_id 'MS_chromatogram_experiment'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__MS_chromatogram_experiment.MS_chromatogram_list_ID
_item_description.description
;
Pointer to '_MS_chromatogram_list.ID'
;
_item.name '_MS_chromatogram_experiment.MS_chromatogram_list_ID'
_item.category_id 'MS_chromatogram_experiment'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_MS_chromatogram_software
_category.description
;
NOT AVAILABLE
;
_category.id 'MS_chromatogram_software'
loop_
_category_key.name
'_MS_chromatogram_software.Software_ID'
'_MS_chromatogram_software.Entry_ID'
'_MS_chromatogram_software.MS_chromatogram_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'MS_chromatogram'
stop_
save_
save__MS_chromatogram_software.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_MS_chromatogram_software.Software_ID'
_item.category_id 'MS_chromatogram_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__MS_chromatogram_software.Software_label
_item_description.description
;
Pointer to a saveframe of the category 'software'
;
_item.name '_MS_chromatogram_software.Software_label'
_item.category_id 'MS_chromatogram_software'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__MS_chromatogram_software.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_MS_chromatogram_software.Method_ID'
_item.category_id 'MS_chromatogram_software'
_item.mandatory_code no
_item_type.code 'int'
save_
save__MS_chromatogram_software.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_MS_chromatogram_software.Method_label'
_item.category_id 'MS_chromatogram_software'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__MS_chromatogram_software.Sf_ID
_item_description.description
;
Pointer to '_MS_chromatogram_list.Sf_ID'
;
_item.name '_MS_chromatogram_software.Sf_ID'
_item.category_id 'MS_chromatogram_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__MS_chromatogram_software.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_MS_chromatogram_software.Entry_ID'
_item.category_id 'MS_chromatogram_software'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__MS_chromatogram_software.MS_chromatogram_list_ID
_item_description.description
;
Pointer to '_MS_chromatogram_list.ID'
;
_item.name '_MS_chromatogram_software.MS_chromatogram_list_ID'
_item.category_id 'MS_chromatogram_software'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_MS_chromatogram_param
_category.description
;
NOT AVAILABLE
;
_category.id 'MS_chromatogram_param'
loop_
_category_key.name
'_MS_chromatogram_param.ID'
'_MS_chromatogram_param.Entry_ID'
'_MS_chromatogram_param.MS_chromatogram_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'MS_chromatogram'
stop_
save_
save__MS_chromatogram_param.ID
_item_description.description
;
Unique identifier for the reported parameter value.
;
_item.name '_MS_chromatogram_param.ID'
_item.category_id 'MS_chromatogram_param'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__MS_chromatogram_param.Name
_item_description.description
;
The name given the parameter
;
_item.name '_MS_chromatogram_param.Name'
_item.category_id 'MS_chromatogram_param'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__MS_chromatogram_param.Value
_item_description.description
;
The value given for the parameter.
;
_item.name '_MS_chromatogram_param.Value'
_item.category_id 'MS_chromatogram_param'
_item.mandatory_code yes
_item_type.code 'line'
save_
save__MS_chromatogram_param.Units
_item_description.description
;
The units used for the value of the parameter.
;
_item.name '_MS_chromatogram_param.Units'
_item.category_id 'MS_chromatogram_param'
_item.mandatory_code no
_item_type.code 'code'
save_
save__MS_chromatogram_param.Sf_ID
_item_description.description
;
Pointer to '_MS_chromatogram_list.Sf_ID'
;
_item.name '_MS_chromatogram_param.Sf_ID'
_item.category_id 'MS_chromatogram_param'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__MS_chromatogram_param.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_MS_chromatogram_param.Entry_ID'
_item.category_id 'MS_chromatogram_param'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__MS_chromatogram_param.MS_chromatogram_list_ID
_item_description.description
;
Pointer to '_MS_chromatogram_list.ID'
;
_item.name '_MS_chromatogram_param.MS_chromatogram_list_ID'
_item.category_id 'MS_chromatogram_param'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_MS_chromatogram_ion
_category.description
;
NOT AVAILABLE
;
_category.id 'MS_chromatogram_ion'
loop_
_category_key.name
'_MS_chromatogram_ion.ID'
'_MS_chromatogram_ion.Entry_ID'
'_MS_chromatogram_ion.MS_chromatogram_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'MS_chromatogram'
stop_
save_
save__MS_chromatogram_ion.ID
_item_description.description
;
Unique identifier for the observed MZ ratio value.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_MS_chromatogram_ion.ID' 'MS_chromatogram_ion' yes
'_MS_chrom_ion_annotation.MS_chromatogram_ion_ID' 'MS_chrom_ion_annotation' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_MS_chrom_ion_annotation.MS_chromatogram_ion_ID' '_MS_chromatogram_ion.ID'
stop_
_item_type.code 'int'
save_
save__MS_chromatogram_ion.MZ_ratio
_item_description.description
;
A reported mass to charge ratio value.
;
_item.name '_MS_chromatogram_ion.MZ_ratio'
_item.category_id 'MS_chromatogram_ion'
_item.mandatory_code yes
_item_type.code 'float'
save_
save__MS_chromatogram_ion.MZ_ratio_err
_item_description.description
;
The error in the reported mass to charge ratio value.
;
_item.name '_MS_chromatogram_ion.MZ_ratio_err'
_item.category_id 'MS_chromatogram_ion'
_item.mandatory_code no
_item_type.code 'float'
save_
save__MS_chromatogram_ion.MZ_Intensity
_item_description.description
;
The intensity of the mass to charge ratio signal.
;
_item.name '_MS_chromatogram_ion.MZ_Intensity'
_item.category_id 'MS_chromatogram_ion'
_item.mandatory_code yes
_item_type.code 'float'
save_
save__MS_chromatogram_ion.MZ_relative_intensity
_item_description.description
;
The relative intensity of the mass to charge ratio value.
;
_item.name '_MS_chromatogram_ion.MZ_relative_intensity'
_item.category_id 'MS_chromatogram_ion'
_item.mandatory_code no
_item_type.code 'float'
save_
save__MS_chromatogram_ion.S_N_ratio
_item_description.description
;
The signal to noise ratio of the mass to charge signal.
;
_item.name '_MS_chromatogram_ion.S_N_ratio'
_item.category_id 'MS_chromatogram_ion'
_item.mandatory_code no
_item_type.code 'float'
save_
save__MS_chromatogram_ion.Full_width_half_maximum
_item_description.description
;
The full width of the mass to charge signal at half maximum intensity.
;
_item.name '_MS_chromatogram_ion.Full_width_half_maximum'
_item.category_id 'MS_chromatogram_ion'
_item.mandatory_code no
_item_type.code 'float'
save_
save__MS_chromatogram_ion.Sf_ID
_item_description.description
;
Pointer to '_MS_chromatogram_list.Sf_ID'
;
_item.name '_MS_chromatogram_ion.Sf_ID'
_item.category_id 'MS_chromatogram_ion'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__MS_chromatogram_ion.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_MS_chromatogram_ion.Entry_ID'
_item.category_id 'MS_chromatogram_ion'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__MS_chromatogram_ion.MS_chromatogram_list_ID
_item_description.description
;
Pointer to '_MS_chromatogram_list.ID'
;
_item.name '_MS_chromatogram_ion.MS_chromatogram_list_ID'
_item.category_id 'MS_chromatogram_ion'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_MS_chrom_ion_annotation
_category.description
;
NOT AVAILABLE
;
_category.id 'MS_chrom_ion_annotation'
loop_
_category_key.name
'_MS_chrom_ion_annotation.ID'
'_MS_chrom_ion_annotation.Entry_ID'
'_MS_chrom_ion_annotation.MS_chromatogram_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'MS_chromatogram'
stop_
save_
save__MS_chrom_ion_annotation.ID
_item_description.description
;
Unique identifier for the reported chromatogram annotation.
;
_item.name '_MS_chrom_ion_annotation.ID'
_item.category_id 'MS_chrom_ion_annotation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__MS_chrom_ion_annotation.MS_chromatogram_ion_ID
_item_description.description
;
Pointer to '_MS_chromatogram_ion.ID'
;
_item.name '_MS_chrom_ion_annotation.MS_chromatogram_ion_ID'
_item.category_id 'MS_chrom_ion_annotation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__MS_chrom_ion_annotation.Entity_ID
_item_description.description
;
Pointer to '_Entity.ID'
;
_item.name '_MS_chrom_ion_annotation.Entity_ID'
_item.category_id 'MS_chrom_ion_annotation'
_item.mandatory_code no
_item_type.code 'int'
save_
save__MS_chrom_ion_annotation.Comp_index_ID
_item_description.description
;
Pointer to '_Entity_comp_index.ID'
;
_item.name '_MS_chrom_ion_annotation.Comp_index_ID'
_item.category_id 'MS_chrom_ion_annotation'
_item.mandatory_code no
_item_type.code 'int'
save_
save__MS_chrom_ion_annotation.Comp_ID
_item_description.description
;
Pointer to '_Chem_comp.ID'
;
_item.name '_MS_chrom_ion_annotation.Comp_ID'
_item.category_id 'MS_chrom_ion_annotation'
_item.mandatory_code no
_item_type.code 'code'
save_
save__MS_chrom_ion_annotation.Chemical_composition
_item_description.description
;
Chemical composition of the chemical fragment assigned to the MZ ratio.
;
_item.name '_MS_chrom_ion_annotation.Chemical_composition'
_item.category_id 'MS_chrom_ion_annotation'
_item.mandatory_code no
_item_type.code 'line'
save_
save__MS_chrom_ion_annotation.Sf_ID
_item_description.description
;
Pointer to '_MS_chromatogram_list.Sf_ID'
;
_item.name '_MS_chrom_ion_annotation.Sf_ID'
_item.category_id 'MS_chrom_ion_annotation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__MS_chrom_ion_annotation.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_MS_chrom_ion_annotation.Entry_ID'
_item.category_id 'MS_chrom_ion_annotation'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__MS_chrom_ion_annotation.MS_chromatogram_list_ID
_item_description.description
;
Pointer to '_MS_chromatogram_list.ID'
;
_item.name '_MS_chrom_ion_annotation.MS_chromatogram_list_ID'
_item.category_id 'MS_chrom_ion_annotation'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Software_specific_info_list
_category.description
;
category description not available
;
_category.id 'Software_specific_info_list'
loop_
_category_key.name
'_Software_specific_info_list.Entry_ID'
'_Software_specific_info_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'software_specific_saveframes'
stop_
save_
save__Software_specific_info_list.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_Software_specific_info_list.Sf_category'
_item.category_id 'Software_specific_info_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Software_specific_info_list.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_Software_specific_info_list.Sf_framecode'
_item.category_id 'Software_specific_info_list'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Software_specific_info_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Software_specific_info_list.Entry_ID'
_item.category_id 'Software_specific_info_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Software_specific_info_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Software_specific_info_list.Sf_ID' 'Software_specific_info_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Software_specific_info_list.ID
_item_description.description
;
Unique identifier for the list of reported imported software specific save
frames.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Software_specific_info_list.ID' 'Software_specific_info_list' yes
'_Software_specific_info.Software_specific_info_list_ID' 'Software_specific_info' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Software_specific_info.Software_specific_info_list_ID' '_Software_specific_info_list.ID'
stop_
_item_type.code 'int'
save_
save__Software_specific_info_list.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Software_specific_info_list.Name'
_item.category_id 'Software_specific_info_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save_Software_specific_info
_category.description
;
category description not available
;
_category.id 'Software_specific_info'
loop_
_category_key.name
'_Software_specific_info.Software_saveframe_ID'
'_Software_specific_info.Entry_ID'
'_Software_specific_info.Software_specific_info_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'software_specific_saveframes'
stop_
save_
save__Software_specific_info.Software_saveframe_ID
_item_description.description
;
Identifier for each saveframe captured in the loop structure.
;
_item.name '_Software_specific_info.Software_saveframe_ID'
_item.category_id 'Software_specific_info'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Software_specific_info.Software_saveframe
_item_description.description
;
A saveframe from a software generated file that contains software specific
information.
;
_item.name '_Software_specific_info.Software_saveframe'
_item.category_id 'Software_specific_info'
_item.mandatory_code yes
_item_type.code 'text'
save_
save__Software_specific_info.Sf_ID
_item_description.description
;
Pointer to '_Software_specific_info_list.Sf_ID'
;
_item.name '_Software_specific_info.Sf_ID'
_item.category_id 'Software_specific_info'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Software_specific_info.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Software_specific_info.Entry_ID'
_item.category_id 'Software_specific_info'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Software_specific_info.Software_specific_info_list_ID
_item_description.description
;
Pointer to '_Software_specific_info_list.ID'
;
_item.name '_Software_specific_info.Software_specific_info_list_ID'
_item.category_id 'Software_specific_info'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Software_applied_list
_category.description
;
category description not available
;
_category.id 'Software_applied_list'
loop_
_category_key.name
'_Software_applied_list.Entry_ID'
'_Software_applied_list.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'applied_software'
stop_
save_
save__Software_applied_list.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_Software_applied_list.Sf_category'
_item.category_id 'Software_applied_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Software_applied_list.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_Software_applied_list.Sf_framecode'
_item.category_id 'Software_applied_list'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Software_applied_list.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Software_applied_list.Entry_ID'
_item.category_id 'Software_applied_list'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Software_applied_list.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Software_applied_list.Sf_ID' 'Software_applied_list' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Software_applied_list.ID
_item_description.description
;
Unique identifier for the saveframe containing the software list used to
derive data.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Software_applied_list.ID' 'Software_applied_list' yes
'_Software_applied_methods.Software_applied_list_ID' 'Software_applied_methods' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_Software_applied_methods.Software_applied_list_ID' '_Software_applied_list.ID'
stop_
_item_type.code 'int'
save_
save__Software_applied_list.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Software_applied_list.Name'
_item.category_id 'Software_applied_list'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Software_applied_list.Details
_item_description.description
;
A block of text that contains details regarding the applied software.
;
_item.name '_Software_applied_list.Details'
_item.category_id 'Software_applied_list'
_item.mandatory_code no
_item_type.code 'text'
save_
save_Software_applied_methods
_category.description
;
category description not available
;
_category.id 'Software_applied_methods'
loop_
_category_key.name
'_Software_applied_methods.Software_ID'
'_Software_applied_methods.Entry_ID'
'_Software_applied_methods.Software_applied_list_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'applied_software'
stop_
save_
save__Software_applied_methods.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_Software_applied_methods.Software_ID'
_item.category_id 'Software_applied_methods'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Software_applied_methods.Software_label
_item_description.description
;
Pointer to a saveframe of the category 'software'
;
_item.name '_Software_applied_methods.Software_label'
_item.category_id 'Software_applied_methods'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Software_applied_methods.Methods_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_Software_applied_methods.Methods_ID'
_item.category_id 'Software_applied_methods'
_item.mandatory_code no
_item_type.code 'int'
save_
save__Software_applied_methods.Methods_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_Software_applied_methods.Methods_label'
_item.category_id 'Software_applied_methods'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__Software_applied_methods.Software_name
_item_description.description
;
The name of a software application.
;
_item.name '_Software_applied_methods.Software_name'
_item.category_id 'Software_applied_methods'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
AMBER ?
AngleSearch ?
ANSIG ?
Analysis ?
AQUA ?
ARIA ?
AURELIA ?
AUREMOL ?
AutoAssign ?
AutoStructure ?
AVS ?
AZARA ?
BIRDER ?
CARA ?
CAPP ?
CING ?
CcpNMR ?
CNS ?
CNSSOLVE ?
CORMA ?
CSI ?
CS-Rosetta ?
CURVES ?
CYANA ?
DGII ?
DIAMOD ?
DISCOVER ?
DYANA ?
DYNAMO ?
EMBOSS ?
FANTOM ?
Felix ?
GARANT ?
Gaussian ?
GIFA ?
HADDOCK ?
HYPER ?
InsightII ?
MARDIGRAS ?
ModelFree ?
Molmol ?
MORASS ?
NDEE ?
NMRbox ?
NMRDraw ?
NMRPipe ?
NMRView ?
NOAH ?
NOEID ?
NUCFIT ?
NUTS ?
OPAL ?
PECAN ?
PINE ?
PIPP ?
PISTACHIO ?
Procheck ?
ProcheckNMR ?
P-ROI ?
PRONTO ?
PROSA ?
PSVS ?
QUEEN ?
Relax ?
RESCUE ?
SANE ?
SPARKY ?
SPARTA ?
SPARTA+ ?
SPSCAN ?
SYBYL ?
TALOS ?
TOPSPIN ?
UXNMR ?
VNMR ?
WhatIF ?
Wattos ?
XEASY ?
X-PLOR ?
'X-PLOR NIH' ?
xwinnmr ?
stop_
save_
save__Software_applied_methods.Script_name
_item_description.description
;
The name of a software script used with a software application.
;
_item.name '_Software_applied_methods.Script_name'
_item.category_id 'Software_applied_methods'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Software_applied_methods.Script
_item_description.description
;
The script used with a software application.
;
_item.name '_Software_applied_methods.Script'
_item.category_id 'Software_applied_methods'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Software_applied_methods.Software_specific_info
_item_description.description
;
A block of text that contains software specific information.
;
_item.name '_Software_applied_methods.Software_specific_info'
_item.category_id 'Software_applied_methods'
_item.mandatory_code no
_item_type.code 'text'
save_
save__Software_applied_methods.Sf_ID
_item_description.description
;
Pointer to '_Software_applied_list.Sf_ID'
;
_item.name '_Software_applied_methods.Sf_ID'
_item.category_id 'Software_applied_methods'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__Software_applied_methods.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Software_applied_methods.Entry_ID'
_item.category_id 'Software_applied_methods'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Software_applied_methods.Software_applied_list_ID
_item_description.description
;
Pointer to '_Software_applied_list.ID'
;
_item.name '_Software_applied_methods.Software_applied_list_ID'
_item.category_id 'Software_applied_methods'
_item.mandatory_code yes
_item_type.code 'int'
save_
save_Software_applied_history
_category.description
;
category description not available
;
_category.id 'Software_applied_history'
loop_
_category_key.name
'_Software_applied_history.Entry_ID'
'_Software_applied_history.ID'
stop_
loop_
_category_group.id
'inclusive_group'
'applied_software_history'
stop_
save_
save__Software_applied_history.Sf_category
_item_description.description
;
Category definition for the information content of the saveframe
;
_item.name '_Software_applied_history.Sf_category'
_item.category_id 'Software_applied_history'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Software_applied_history.Sf_framecode
_item_description.description
;
A label for the saveframe that describes in very brief terms the information
contained in the saveframe.
;
_item.name '_Software_applied_history.Sf_framecode'
_item.category_id 'Software_applied_history'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__Software_applied_history.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_Software_applied_history.Entry_ID'
_item.category_id 'Software_applied_history'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__Software_applied_history.Sf_ID
_item_description.description
;
An interger value that is the unique identifier for the saveframe that
applies across the archive. This value is not stable and may be reassigned each
time the data are loaded into a database system.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Software_applied_history.Sf_ID' 'Software_applied_history' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
? ?
stop_
_item_type.code 'int'
save_
save__Software_applied_history.ID
_item_description.description
;
Unique identifier for the saveframe containing the software history list
used to derive data.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_Software_applied_history.ID' 'Software_applied_history' yes
'_History.Software_applied_history_ID' 'History' yes
stop_
loop_
_item_linked.child_name
_item_linked.parent_name
'_History.Software_applied_history_ID' '_Software_applied_history.ID'
stop_
_item_type.code 'int'
save_
save__Software_applied_history.Name
_item_description.description
;
A name assigned to the save frame.
;
_item.name '_Software_applied_history.Name'
_item.category_id 'Software_applied_history'
_item.mandatory_code no
_item_type.code 'line'
save_
save__Software_applied_history.Details
_item_description.description
;
A block of text that contains details regarding the applied software history.
;
_item.name '_Software_applied_history.Details'
_item.category_id 'Software_applied_history'
_item.mandatory_code no
_item_type.code 'text'
save_
save_History
_category.description
;
category description not available
;
_category.id 'History'
loop_
_category_key.name
'_History.Run_number'
'_History.Software_ID'
'_History.Entry_ID'
'_History.Software_applied_history_ID'
stop_
loop_
_category_group.id
'inclusive_group'
'applied_software_history'
stop_
save_
save__History.Run_number
_item_description.description
;
The position of the software in the history chain.
;
_item.name '_History.Run_number'
_item.category_id 'History'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__History.Software_ID
_item_description.description
;
Pointer to '_Software.ID'
;
_item.name '_History.Software_ID'
_item.category_id 'History'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__History.Software_label
_item_description.description
;
Pointer to a saveframe of the category 'software'
;
_item.name '_History.Software_label'
_item.category_id 'History'
_item.mandatory_code yes
_item_type.code 'framecode'
save_
save__History.Method_ID
_item_description.description
;
Pointer to '_Method.ID'
;
_item.name '_History.Method_ID'
_item.category_id 'History'
_item.mandatory_code no
_item_type.code 'int'
save_
save__History.Method_label
_item_description.description
;
Pointer to a saveframe of the category 'method'
;
_item.name '_History.Method_label'
_item.category_id 'History'
_item.mandatory_code no
_item_type.code 'framecode'
save_
save__History.Software_name
_item_description.description
;
The name of a software application.
;
_item.name '_History.Software_name'
_item.category_id 'History'
_item.mandatory_code yes
_pdbx_item_enumeration_details.closed_flag no
_item_type.code 'line'
loop_
_item_enumeration.value
_item_enumeration.detail
AMBER ?
AngleSearch ?
ANSIG ?
Analysis ?
AQUA ?
ARIA ?
AURELIA ?
AUREMOL ?
AutoAssign ?
AutoStructure ?
AVS ?
AZARA ?
BIRDER ?
CARA ?
CAPP ?
CING ?
CcpNMR ?
CNS ?
CNSSOLVE ?
CORMA ?
CSI ?
CS-Rosetta ?
CURVES ?
CYANA ?
DGII ?
DIAMOD ?
DISCOVER ?
DYANA ?
DYNAMO ?
EMBOSS ?
FANTOM ?
Felix ?
GARANT ?
Gaussian ?
GIFA ?
HADDOCK ?
HYPER ?
InsightII ?
MARDIGRAS ?
ModelFree ?
Molmol ?
MORASS ?
NDEE ?
NMRDraw ?
NMRPipe ?
NMRView ?
NOAH ?
NOEID ?
NUCFIT ?
NUTS ?
OPAL ?
PECAN ?
PINE ?
PIPP ?
PISTACHIO ?
Procheck ?
ProcheckNMR ?
P-ROI ?
PRONTO ?
PROSA ?
PSVS ?
QUEEN ?
Relax ?
RESCUE ?
SANE ?
SPARKY ?
SPARTA ?
SPARTA+ ?
SPSCAN ?
SYBYL ?
TALOS ?
TOPSPIN ?
UXNMR ?
VNMR ?
WhatIF ?
Wattos ?
XEASY ?
X-PLOR ?
'X-PLOR NIH' ?
xwinnmr ?
stop_
save_
save__History.Software_version
_item_description.description
;
The software version designation.
;
_item.name '_History.Software_version'
_item.category_id 'History'
_item.mandatory_code no
_item_type.code 'line'
save_
save__History.Script_name
_item_description.description
;
The name of a software script used with a software application.
;
_item.name '_History.Script_name'
_item.category_id 'History'
_item.mandatory_code no
_item_type.code 'line'
save_
save__History.Script
_item_description.description
;
The script used with a software application.
;
_item.name '_History.Script'
_item.category_id 'History'
_item.mandatory_code no
_item_type.code 'text'
save_
save__History.Sf_ID
_item_description.description
;
Pointer to '_Software_applied_history.Sf_ID'
;
_item.name '_History.Sf_ID'
_item.category_id 'History'
_item.mandatory_code yes
_item_type.code 'int'
save_
save__History.Entry_ID
_item_description.description
;
Pointer to '_Entry.ID'
;
_item.name '_History.Entry_ID'
_item.category_id 'History'
_item.mandatory_code yes
_item_type.code 'code'
save_
save__History.Software_applied_history_ID
_item_description.description
;
Pointer to '_Software_applied_history.ID'
;
_item.name '_History.Software_applied_history_ID'
_item.category_id 'History'
_item.mandatory_code yes
_item_type.code 'int'
save_