## NMR-STAR dictionary: Supergroups (collections of saveframes)

### Supergroup 1 : Entry information

General information regarding the entry.
Contains these saveframe categories:

- deposited_data_files (Deposit data files)
- entry_information (Entry information)
- entry_interview (Entry interview)
- study_list (Studies)

### Supergroup 2 : Citations

Citations referenced in the entry and the primary citation related to this specific entry.
Contains these saveframe categories:

- citations (Citations)

### Supergroup 3 : Molecular assembly

Complete chemical description of the molecular assembly studied.
Contains these saveframe categories:

- assembly (Molecular assembly)
- assembly_annotation (Molecular assembly annotation)
- assembly_subsystems (Molecular assembly subsystem descriptions)
- chem_comp (Ligands, cofactors, etc.)
- entity (Molecular entity)
- experimental_source (Experimental source)
- natural_source (Natural source)

### Supergroup 4 : Experimental descriptions

Experimental details for the samples
Contains these saveframe categories:

- chromatographic_column (Chromatographic column)
- chromatographic_system (Chromatographic system)
- computer (Computer hardware description)
- experiment_list (NMR experiments and samples)
- Mass_spec_ref_compd (Mass spectral reference compounds)
- Mass_spectrometer (Mass spectrometer)
- Mass_spectrometer_list (Mass spectrometer list)
- method (Methods)
- molecule_purity (Sample content purity)
- NMR_spectral_processing (NMR spectral processing protocols)
- NMR_spectrometer (NMR spectrometer)
- NMR_spectrometer_expt (NMR experiment details)
- NMR_spectrometer_list (NMR spectrometer list)
- NMR_spectrometer_probe (NMR probe descriptions)
- sample (Sample)
- sample_conditions (Sample conditions)
- software (Software descriptions)

### Supergroup 5 : NMR parameters

The NMR specific spectral parameters and derived information reported in the entry.
Contains these saveframe categories:

- assigned_chemical_shifts (Assigned chemical shifts)
- chem_shift_anisotropy (Chemical shift anisotropy)
- chem_shift_interaction_diff (Molecular interaction data)
- chem_shift_isotope_effect (Chemical shift isotope effects)
- chem_shift_reference (Chemical shift references)
- chem_shifts_calc_type (Chemical shift calculation type)
- coupling_constants (Coupling constants)
- dipolar_couplings (Dipolar couplings)
- other_data_types (Other types of Data)
- RDCs (Residual dipolar couplings)
- resonance_linker (Data derivation)
- spectral_density_values (Spectral density values)
- spectral_peak_list (Spectral peak lists)
- theoretical_chem_shifts (Theoretical chemical shifts)

### Supergroup 6 : Kinetic data

Kinetic data reported in the entry.
Contains these saveframe categories:

- auto_relaxation (Auto relaxation data)
- chemical_rates (General chemical rate data)
- dipole_CSA_cross_correlations (Dipole-CSA cross correlation relaxation)
- dipole_dipole_cross_correlations (Dipole-Dipole cross correlation relaxation)
- dipole_dipole_relaxation (Dipole-Dipole relaxation data)
- heteronucl_NOEs (Heteronuclear NOEs)
- heteronucl_T1_relaxation (Heteronuclear T1 data)
- heteronucl_T1rho_relaxation (Heteronuclear T1rho data)
- heteronucl_T2_relaxation (Heteronuclear T2 data)
- H_exch_protection_factors (H-exchange protection factors)
- H_exch_rates (H-exchange rates)
- homonucl_NOEs (Homonuclear NOEs)

### Supergroup 7 : Thermodynamic data

Thermodynamic data reported in the entry.
Contains these saveframe categories:

- binding_data (binding_data)
- binding_param_list (binding_data)
- D_H_fractionation_factors (D/H fractionation factors)
- order_parameters (Order parameters)
- pH_param_list (pKa parameter data sets)
- pH_titration (pKa values)

### Supergroup 8 : Structure determination

Atomic coordinates, constraints, statistical data, and other related information reported for molecular conformers in the entry.
Contains these saveframe categories:

- angular_order_parameters (Angular order parameters)
- bond_annotation (Bond annotations)
- CA_CB_chem_shift_constraints (CA/CB chemical shift constraints)
- conformer_family_coord_set (Conformer refinement methods)
- conformer_statistics (Conformer statistics)
- constraint_statistics (Constraint statistics)
- deduced_hydrogen_bonds (Deduced hydrogen bonds)
- deduced_secd_struct_features (Secondary structure features)
- distance_constraints (Distance constraints)
- floating_chiral_stereo_assign (Floating chirality stereoassignments)
- force_constants (Force constants)
- general_distance_constraints (General distance constraints)
- H_chem_shift_constraints (Proton chemical shift constraints)
- interatomic_distance (Interatomic distances)
- J_three_bond_constraints (J three bond constraints)
- org_constr_file_comment (Original constraint file general comments)
- other_constraints (Other constraints)
- other_struct_features (Other secondary structure features)
- RDC_constraints (Residual dipolar coupling constraints)
- representative_conformer (Representative conformer refinement)
- secondary_structs (Secondary structure features)
- structure_interactions (Structural interactions)
- tensor (General tensors)
- tertiary_struct_elements (Tertiary structure elements)
- torsion_angle_constraints (Torsion angle constraints)