PDBx/mmCIF
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Category Group Index mmcif_nmr-star.dic

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inclusive_group

Categories that belong to the NMR-STAR dictionary.

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study_list

Categories that describe a study of a molecular system that includes data from one or more entries.

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entry_information

Categories that describe an entry.

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assembly_annotation

Categories that provide annotations for a molecular assembly.

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natural_source

Categories that describe the organism or other body found in nature that produces a molecular entity.

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experimental_source

Categories that describe the system used to produce a molecular entity for scientific experiments.

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sample

Categories that describe the contents and other details about the samples used in scientific experiments.

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sample_conditions

Categories that describe the experimental conditions used in conducting individual scientific experiments.

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molecule_purity

Categories that describe the measured purity of the molecular entity.

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software

Categories that describe computer software.

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method

Categories that describe software or physical methods used to produce a product.

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mass_spectrometer_list

Categories that describe a list of mass spectrometers and their properties.

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mass_spec_ref_compd

Categories that describe reference compounds used to calibrate mass spectral data.

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chromatographic_system

Categories that describe a chromatographic system.

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chromatographic_column

Categories that describe a chromatographic column.

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fluorescence_instrument

Categories that describe a fluorescence instrument.

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emr_instrument

Categories that describe an EMR instrument.

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xray_instrument

Categories that describe a X-ray instrument.

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nmr_spectrometer

Categories that describe an NMR spectrometer.

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nmr_spectrometer_list

Categories that define a list of NMR spectrometers and their properties.

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nmr_spectrometer_probe

Categories that describe an NMR spectrometer probe.

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nmr_spectral_processing

Categories that describe how the data from an NMR spectrometer experiment has been processed.

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experiment_list

Categories that describe a list of experiments.

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ms_expt

Categories that describe a mass spectroscopy experiment.

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fret_expt

Categories that describe a fluorescence experiment.

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emr_expt

Categories that describe an electron magnetic resonance experiment.

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saxs_expt

Categories that describe a small angle X-ray scattering experiment.

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computer

Categories that describe a computer.

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chem_shift_reference

Categories that capture information about the compounds and parameters used to reference NMR chemical shifts.

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assigned_chemical_shifts

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.

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coupling_constants

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.

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spectral_peak_list

Categories that capture the properties of NMR spectral peaks, spectral parameters, and links to the NMR experiments and other information regarding the data.

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resonance_linker

Categories that describe the linking of resonances to chemical spin systems and experimental results.

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chem_shift_isotope_effect

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.

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chem_shift_interaction_diff

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.

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chem_shift_anisotropy

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.

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theoretical_chem_shifts

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.

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chem_shifts_calc_type

Categories that define the type of calculation used to generate a list of theoretical chemical shifts for a molecule.

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rdcs

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.

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dipolar_couplings

Categories that capture dipolar coupling values and links to the samples, sample conditions, NMR experiments, and other information about how the values were derived.

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spectral_density_values

Categories that capture spectral density values and links to the samples, sample conditions, NMR experiments, and other information about how the values were derived.

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other_data_types

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.

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chemical_rates

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.

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h_exch_rates

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.

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h_exch_protection_factors

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.

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homonucl_noes

Categories that capture homonuclear NOE values and links to the samples, sample conditions, NMR experiments, and other information about how the values were derived.

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heteronucl_noes

Categories that capture heteronuclear NOE values and links to the samples, sample conditions, NMR experiments, and other information about how the values were derived.

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heteronucl_t1_relaxation

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.

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heteronucl_t1rho_relaxation

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.

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heteronucl_t2_relaxation

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.

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auto_relaxation

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.

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dipole_dipole_relaxation

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.

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dipole_dipole_cross_correlations

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.

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dipole_csa_cross_correlations

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.

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order_parameters

Categories that capture order parameter values and links to the samples, sample conditions, NMR experiments, and other information about how the data were derived.

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ph_titration

Categories that capture the pKa or pHmid values derived from a pH titration experiment and links to the experimental details.

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ph_param_list

Categories that capture the NMR spectral parameters derived from a pH titration experiment.

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d_h_fractionation_factors

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.

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binding_data

Categories that capture the binding data derived from a chemical binding experiment and links to the experimental details.

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binding_param_list

Categories that capture the NMR spectral parameters derived from a chemical binding experiment.

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deduced_secd_struct_features

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.

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deduced_hydrogen_bonds

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.

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conformer_statistics

Categories that capture statistics derived from the three-dimensional conformers calculated for a biomolecule.

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constraint_statistics

Categories that capture statistics derived from the constraints used to calculate the three-dimension conformers for a biomolecule and the constraint violations.

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representative_conformer

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.

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conformer_family_coord_set

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.

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force_constants

Categories that describe the values for the force constants used in calculating a family of conformers for a biomolecular system.

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angular_order_parameters

Categories that capture a set of angular order parameters calculated from a family of conformers.

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tertiary_struct_elements

Categories that describe the tertiary structure elements found in the conformers calculated for a biomolecular system.

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secondary_structs

Categories that describe the secondary structure elements found in the conformers calculated for a biomolecular system.

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bond_annotation

Categories that capture annotations for the bonds found in the conformers calculated for a biomolecular system.

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structure_interactions

Categories that describe the interactions between molecules in a biomolecular system that have been found through the analysis of the calculated conformers.

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other_struct_features

Categories that provide a means for describing other structure features not specifically defined in other category groups.

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tensor

Categories that describe the chemical shielding tensors for a theoretical chemical shift calculation.

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interatomic_distance

Categories that describe a set of interatomic distances in a molecular assembly.

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floating_chiral_stereo_assign

Categories that capture the floating chirality stereo assignments used in calculating the conformers for a biomolecular system.

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rdc_constraints

Categories that capture the residual dipolar coupling constraints used to calculate one or more conformers for a biomolecular system.

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j_three_bond_constraints

Categories that capture the three bond scalar coupling constraints used to calculate one or more conformers for a biomolecular system.

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ca_cb_chem_shift_constraints

Categories that capture the protein CA and CB chemical shift constraints used to calculate one or more conformers for a biomolecular system.

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h_chem_shift_constraints

Categories that capture the proton chemical shift constraints used to calculate one or more conformers for a biomolecular system.

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saxs_constraints

Categories that capture the SAXS constraints used to calculate one or more conformers for a biomolecular system.

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other_constraints

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.

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org_constr_file_comment

Categories that capture the comments extracted from one or more original constraint files.

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