data_20093 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 20093 _Entry.Title ; REV_HIV peptides ; _Entry.Type 'small molecule structure' _Entry.Version_type original _Entry.Submission_date 2009-08-13 _Entry.Accession_date 2009-08-13 _Entry.Last_release_date 2010-10-13 _Entry.Original_release_date 2010-10-13 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.111 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 David Fairlie . . . 20093 2 Huy Hoang . . . 20093 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'not applicable' 'not applicable' . 20093 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID helix . 20093 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 20093 coupling_constants 1 20093 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 128 20093 'coupling constants' 16 20093 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2010-10-13 2009-08-13 original author . 20093 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 20093 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20543141 _Citation.Full_citation . _Citation.Title 'Downsizing human, bacterial, and viral proteins to short water-stable alpha helices that maintain biological potency' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U. S. A.' _Citation.Journal_name_full . _Citation.Journal_volume 107 _Citation.Journal_issue 26 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 11686 _Citation.Page_last 11691 _Citation.Year 2010 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Rosemary Harrisona . S. . 20093 1 2 Nicholas Shepherda . E. . 20093 1 3 Huy Hoanga . N. . 20093 1 4 Gloria Ruiz-Gomeza . . . 20093 1 5 Timothy Hilla . A. . 20093 1 6 Russell Drivera . W. . 20093 1 7 Vishal Desaib . S. . 20093 1 8 Paul Youngb . R. . 20093 1 9 Giovanni Abbenantea . . . 20093 1 10 David Fairliea . P. . 20093 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 20093 _Assembly.ID 1 _Assembly.Name 'REV analogue' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Amino Acid' 1 $REV-HIV A . yes native no no . . . 20093 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_REV-HIV _Entity.Sf_category entity _Entity.Sf_framecode REV-HIV _Entity.Entry_ID 20093 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name REV-HIV _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code TRQAKRNRDRRKRERD _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 16 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . THR . 20093 1 2 . ARG . 20093 1 3 . GLN . 20093 1 4 . ALA . 20093 1 5 . LYS . 20093 1 6 . ARG . 20093 1 7 . ASN . 20093 1 8 . ARG . 20093 1 9 . ASP . 20093 1 10 . ARG . 20093 1 11 . ARG . 20093 1 12 . LYS . 20093 1 13 . ARG . 20093 1 14 . GLU . 20093 1 15 . ARG . 20093 1 16 . ASP . 20093 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . THR 1 1 20093 1 . ARG 2 2 20093 1 . GLN 3 3 20093 1 . ALA 4 4 20093 1 . LYS 5 5 20093 1 . ARG 6 6 20093 1 . ASN 7 7 20093 1 . ARG 8 8 20093 1 . ASP 9 9 20093 1 . ARG 10 10 20093 1 . ARG 11 11 20093 1 . LYS 12 12 20093 1 . ARG 13 13 20093 1 . GLU 14 14 20093 1 . ARG 15 15 20093 1 . ASP 16 16 20093 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 20093 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $REV-HIV . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20093 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 20093 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $REV-HIV . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20093 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 20093 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 REV-HIV 'natural abundance' . . 1 $REV-HIV . . 2 . . mM . . . . 20093 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 20093 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 20093 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 20093 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 4.3 . pH 20093 1 temperature 288 . K 20093 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 20093 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 20093 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 20093 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 20093 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 20093 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 900 . . . 20093 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 20093 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20093 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 20093 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.00000 . . . . . . . . . 20093 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 20093 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 20093 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 THR H H 1 8.312 0.013 . 1 . . . . 1 THR H . 20093 1 2 . 1 1 1 1 THR HA H 1 4.189 0.013 . 1 . . . . 1 THR HA . 20093 1 3 . 1 1 1 1 THR HB H 1 4.281 0.013 . 1 . . . . 1 THR HB . 20093 1 4 . 1 1 1 1 THR HG21 H 1 1.274 0.013 . 1 . . . . 1 THR MG . 20093 1 5 . 1 1 1 1 THR HG22 H 1 1.274 0.013 . 1 . . . . 1 THR MG . 20093 1 6 . 1 1 1 1 THR HG23 H 1 1.274 0.013 . 1 . . . . 1 THR MG . 20093 1 7 . 1 1 2 2 ARG H H 1 8.686 0.013 . 1 . . . . 2 ARG H . 20093 1 8 . 1 1 2 2 ARG HA H 1 4.247 0.013 . 1 . . . . 2 ARG HA . 20093 1 9 . 1 1 2 2 ARG HB2 H 1 1.882 0.013 . 2 . . . . 2 ARG HB2 . 20093 1 10 . 1 1 2 2 ARG HB3 H 1 1.882 0.013 . 2 . . . . 2 ARG HB3 . 20093 1 11 . 1 1 2 2 ARG HD2 H 1 3.219 0.013 . 2 . . . . 2 ARG HD2 . 20093 1 12 . 1 1 2 2 ARG HD3 H 1 3.219 0.013 . 2 . . . . 2 ARG HD3 . 20093 1 13 . 1 1 2 2 ARG HE H 1 7.382 0.013 . 1 . . . . 2 ARG HE . 20093 1 14 . 1 1 2 2 ARG HG2 H 1 1.647 0.013 . 2 . . . . 2 ARG HG2 . 20093 1 15 . 1 1 2 2 ARG HG3 H 1 1.647 0.013 . 2 . . . . 2 ARG HG3 . 20093 1 16 . 1 1 3 3 GLN H H 1 8.468 0.013 . 1 . . . . 3 GLN H . 20093 1 17 . 1 1 3 3 GLN HA H 1 4.052 0.013 . 1 . . . . 3 GLN HA . 20093 1 18 . 1 1 3 3 GLN HB2 H 1 2.060 0.013 . 2 . . . . 3 GLN HB2 . 20093 1 19 . 1 1 3 3 GLN HB3 H 1 2.060 0.013 . 2 . . . . 3 GLN HB3 . 20093 1 20 . 1 1 3 3 GLN HE21 H 1 7.553 0.013 . 2 . . . . 3 GLN HE21 . 20093 1 21 . 1 1 3 3 GLN HE22 H 1 6.940 0.013 . 2 . . . . 3 GLN HE22 . 20093 1 22 . 1 1 3 3 GLN HG2 H 1 2.399 0.013 . 2 . . . . 3 GLN HG2 . 20093 1 23 . 1 1 3 3 GLN HG3 H 1 2.399 0.013 . 2 . . . . 3 GLN HG3 . 20093 1 24 . 1 1 4 4 ALA H H 1 8.167 0.013 . 1 . . . . 4 ALA H . 20093 1 25 . 1 1 4 4 ALA HA H 1 4.189 0.013 . 1 . . . . 4 ALA HA . 20093 1 26 . 1 1 4 4 ALA HB1 H 1 1.469 0.013 . 1 . . . . 4 ALA MB . 20093 1 27 . 1 1 4 4 ALA HB2 H 1 1.469 0.013 . 1 . . . . 4 ALA MB . 20093 1 28 . 1 1 4 4 ALA HB3 H 1 1.469 0.013 . 1 . . . . 4 ALA MB . 20093 1 29 . 1 1 5 5 LYS H H 1 7.952 0.013 . 1 . . . . 5 LYS H . 20093 1 30 . 1 1 5 5 LYS HA H 1 4.109 0.013 . 1 . . . . 5 LYS HA . 20093 1 31 . 1 1 5 5 LYS HB2 H 1 1.934 0.013 . 2 . . . . 5 LYS HB2 . 20093 1 32 . 1 1 5 5 LYS HB3 H 1 1.934 0.013 . 2 . . . . 5 LYS HB3 . 20093 1 33 . 1 1 5 5 LYS HD2 H 1 1.527 0.013 . 2 . . . . 5 LYS HD2 . 20093 1 34 . 1 1 5 5 LYS HD3 H 1 1.429 0.013 . 2 . . . . 5 LYS HD3 . 20093 1 35 . 1 1 5 5 LYS HE2 H 1 2.571 0.013 . 2 . . . . 5 LYS HE2 . 20093 1 36 . 1 1 5 5 LYS HE3 H 1 2.571 0.013 . 2 . . . . 5 LYS HE3 . 20093 1 37 . 1 1 5 5 LYS HG2 H 1 1.171 0.013 . 2 . . . . 5 LYS HG2 . 20093 1 38 . 1 1 5 5 LYS HG3 H 1 1.171 0.013 . 2 . . . . 5 LYS HG3 . 20093 1 39 . 1 1 5 5 LYS HZ1 H 1 8.287 0.013 . 1 . . . . 5 LYS QZ . 20093 1 40 . 1 1 5 5 LYS HZ2 H 1 8.287 0.013 . 1 . . . . 5 LYS QZ . 20093 1 41 . 1 1 5 5 LYS HZ3 H 1 8.287 0.013 . 1 . . . . 5 LYS QZ . 20093 1 42 . 1 1 6 6 ARG H H 1 8.218 0.013 . 1 . . . . 6 ARG H . 20093 1 43 . 1 1 6 6 ARG HA H 1 4.092 0.013 . 1 . . . . 6 ARG HA . 20093 1 44 . 1 1 6 6 ARG HB2 H 1 1.877 0.013 . 2 . . . . 6 ARG HB2 . 20093 1 45 . 1 1 6 6 ARG HB3 H 1 1.877 0.013 . 2 . . . . 6 ARG HB3 . 20093 1 46 . 1 1 6 6 ARG HD2 H 1 3.128 0.013 . 2 . . . . 6 ARG HD2 . 20093 1 47 . 1 1 6 6 ARG HD3 H 1 3.128 0.013 . 2 . . . . 6 ARG HD3 . 20093 1 48 . 1 1 6 6 ARG HE H 1 7.312 0.013 . 1 . . . . 6 ARG HE . 20093 1 49 . 1 1 6 6 ARG HG2 H 1 1.785 0.013 . 2 . . . . 6 ARG HG2 . 20093 1 50 . 1 1 6 6 ARG HG3 H 1 1.785 0.013 . 2 . . . . 6 ARG HG3 . 20093 1 51 . 1 1 7 7 ASN H H 1 8.123 0.013 . 1 . . . . 7 ASN H . 20093 1 52 . 1 1 7 7 ASN HA H 1 4.482 0.013 . 1 . . . . 7 ASN HA . 20093 1 53 . 1 1 7 7 ASN HB2 H 1 2.864 0.013 . 2 . . . . 7 ASN HB2 . 20093 1 54 . 1 1 7 7 ASN HB3 H 1 2.864 0.013 . 2 . . . . 7 ASN HB3 . 20093 1 55 . 1 1 7 7 ASN HD21 H 1 7.080 0.013 . 2 . . . . 7 ASN HD21 . 20093 1 56 . 1 1 7 7 ASN HD22 H 1 7.696 0.013 . 2 . . . . 7 ASN HD22 . 20093 1 57 . 1 1 8 8 ARG H H 1 8.182 0.013 . 1 . . . . 8 ARG H . 20093 1 58 . 1 1 8 8 ARG HA H 1 4.063 0.013 . 1 . . . . 8 ARG HA . 20093 1 59 . 1 1 8 8 ARG HB2 H 1 1.951 0.013 . 2 . . . . 8 ARG HB2 . 20093 1 60 . 1 1 8 8 ARG HB3 H 1 1.859 0.013 . 2 . . . . 8 ARG HB3 . 20093 1 61 . 1 1 8 8 ARG HD2 H 1 3.237 0.013 . 2 . . . . 8 ARG HD2 . 20093 1 62 . 1 1 8 8 ARG HD3 H 1 3.237 0.013 . 2 . . . . 8 ARG HD3 . 20093 1 63 . 1 1 8 8 ARG HE H 1 7.352 0.013 . 1 . . . . 8 ARG HE . 20093 1 64 . 1 1 8 8 ARG HG2 H 1 1.641 0.013 . 2 . . . . 8 ARG HG2 . 20093 1 65 . 1 1 8 8 ARG HG3 H 1 1.745 0.013 . 2 . . . . 8 ARG HG3 . 20093 1 66 . 1 1 9 9 ASP H H 1 8.907 0.013 . 1 . . . . 9 ASP H . 20093 1 67 . 1 1 9 9 ASP HA H 1 4.631 0.013 . 1 . . . . 9 ASP HA . 20093 1 68 . 1 1 9 9 ASP HB2 H 1 2.864 0.013 . 2 . . . . 9 ASP HB2 . 20093 1 69 . 1 1 9 9 ASP HB3 H 1 2.789 0.013 . 2 . . . . 9 ASP HB3 . 20093 1 70 . 1 1 10 10 ARG H H 1 8.031 0.013 . 1 . . . . 10 ARG H . 20093 1 71 . 1 1 10 10 ARG HA H 1 4.097 0.013 . 1 . . . . 10 ARG HA . 20093 1 72 . 1 1 10 10 ARG HB2 H 1 1.963 0.013 . 2 . . . . 10 ARG HB2 . 20093 1 73 . 1 1 10 10 ARG HB3 H 1 1.963 0.013 . 2 . . . . 10 ARG HB3 . 20093 1 74 . 1 1 10 10 ARG HD2 H 1 3.219 0.013 . 2 . . . . 10 ARG HD2 . 20093 1 75 . 1 1 10 10 ARG HD3 H 1 3.219 0.013 . 2 . . . . 10 ARG HD3 . 20093 1 76 . 1 1 10 10 ARG HE H 1 7.390 0.013 . 1 . . . . 10 ARG HE . 20093 1 77 . 1 1 10 10 ARG HG2 H 1 1.607 0.013 . 2 . . . . 10 ARG HG2 . 20093 1 78 . 1 1 10 10 ARG HG3 H 1 1.607 0.013 . 2 . . . . 10 ARG HG3 . 20093 1 79 . 1 1 11 11 ARG H H 1 7.932 0.013 . 1 . . . . 11 ARG H . 20093 1 80 . 1 1 11 11 ARG HA H 1 4.132 0.013 . 1 . . . . 11 ARG HA . 20093 1 81 . 1 1 11 11 ARG HB2 H 1 1.917 0.013 . 2 . . . . 11 ARG HB2 . 20093 1 82 . 1 1 11 11 ARG HB3 H 1 1.917 0.013 . 2 . . . . 11 ARG HB3 . 20093 1 83 . 1 1 11 11 ARG HD2 H 1 3.125 0.013 . 2 . . . . 11 ARG HD2 . 20093 1 84 . 1 1 11 11 ARG HD3 H 1 3.125 0.013 . 2 . . . . 11 ARG HD3 . 20093 1 85 . 1 1 11 11 ARG HE H 1 7.211 0.013 . 1 . . . . 11 ARG HE . 20093 1 86 . 1 1 11 11 ARG HG2 H 1 1.676 0.013 . 2 . . . . 11 ARG HG2 . 20093 1 87 . 1 1 11 11 ARG HG3 H 1 1.676 0.013 . 2 . . . . 11 ARG HG3 . 20093 1 88 . 1 1 12 12 LYS H H 1 7.916 0.013 . 1 . . . . 12 LYS H . 20093 1 89 . 1 1 12 12 LYS HA H 1 4.046 0.013 . 1 . . . . 12 LYS HA . 20093 1 90 . 1 1 12 12 LYS HB2 H 1 2.175 0.013 . 2 . . . . 12 LYS HB2 . 20093 1 91 . 1 1 12 12 LYS HB3 H 1 2.175 0.013 . 2 . . . . 12 LYS HB3 . 20093 1 92 . 1 1 12 12 LYS HD2 H 1 2.072 0.013 . 2 . . . . 12 LYS HD2 . 20093 1 93 . 1 1 12 12 LYS HD3 H 1 2.072 0.013 . 2 . . . . 12 LYS HD3 . 20093 1 94 . 1 1 12 12 LYS HE2 H 1 2.571 0.013 . 2 . . . . 12 LYS HE2 . 20093 1 95 . 1 1 12 12 LYS HE3 H 1 2.571 0.013 . 2 . . . . 12 LYS HE3 . 20093 1 96 . 1 1 12 12 LYS HG2 H 1 2.003 0.013 . 2 . . . . 12 LYS HG2 . 20093 1 97 . 1 1 12 12 LYS HG3 H 1 2.003 0.013 . 2 . . . . 12 LYS HG3 . 20093 1 98 . 1 1 12 12 LYS HZ1 H 1 8.067 0.013 . 1 . . . . 12 LYS QZ . 20093 1 99 . 1 1 12 12 LYS HZ2 H 1 8.067 0.013 . 1 . . . . 12 LYS QZ . 20093 1 100 . 1 1 12 12 LYS HZ3 H 1 8.067 0.013 . 1 . . . . 12 LYS QZ . 20093 1 101 . 1 1 13 13 ARG H H 1 7.973 0.013 . 1 . . . . 13 ARG H . 20093 1 102 . 1 1 13 13 ARG HA H 1 4.034 0.013 . 1 . . . . 13 ARG HA . 20093 1 103 . 1 1 13 13 ARG HB2 H 1 1.968 0.013 . 2 . . . . 13 ARG HB2 . 20093 1 104 . 1 1 13 13 ARG HB3 H 1 1.911 0.013 . 2 . . . . 13 ARG HB3 . 20093 1 105 . 1 1 13 13 ARG HD2 H 1 3.245 0.013 . 2 . . . . 13 ARG HD2 . 20093 1 106 . 1 1 13 13 ARG HD3 H 1 3.245 0.013 . 2 . . . . 13 ARG HD3 . 20093 1 107 . 1 1 13 13 ARG HE H 1 7.350 0.013 . 1 . . . . 13 ARG HE . 20093 1 108 . 1 1 13 13 ARG HG2 H 1 1.607 0.013 . 2 . . . . 13 ARG HG2 . 20093 1 109 . 1 1 13 13 ARG HG3 H 1 1.607 0.013 . 2 . . . . 13 ARG HG3 . 20093 1 110 . 1 1 14 14 GLU H H 1 7.914 0.013 . 1 . . . . 14 GLU H . 20093 1 111 . 1 1 14 14 GLU HA H 1 4.166 0.013 . 1 . . . . 14 GLU HA . 20093 1 112 . 1 1 14 14 GLU HB2 H 1 2.485 0.013 . 2 . . . . 14 GLU HB2 . 20093 1 113 . 1 1 14 14 GLU HB3 H 1 2.485 0.013 . 2 . . . . 14 GLU HB3 . 20093 1 114 . 1 1 14 14 GLU HG2 H 1 2.318 0.013 . 2 . . . . 14 GLU HG2 . 20093 1 115 . 1 1 14 14 GLU HG3 H 1 2.318 0.013 . 2 . . . . 14 GLU HG3 . 20093 1 116 . 1 1 15 15 ARG H H 1 8.023 0.013 . 1 . . . . 15 ARG H . 20093 1 117 . 1 1 15 15 ARG HA H 1 4.149 0.013 . 1 . . . . 15 ARG HA . 20093 1 118 . 1 1 15 15 ARG HB2 H 1 1.905 0.013 . 2 . . . . 15 ARG HB2 . 20093 1 119 . 1 1 15 15 ARG HB3 H 1 1.905 0.013 . 2 . . . . 15 ARG HB3 . 20093 1 120 . 1 1 15 15 ARG HD2 H 1 3.231 0.013 . 2 . . . . 15 ARG HD2 . 20093 1 121 . 1 1 15 15 ARG HD3 H 1 3.231 0.013 . 2 . . . . 15 ARG HD3 . 20093 1 122 . 1 1 15 15 ARG HE H 1 7.330 0.013 . 1 . . . . 15 ARG HE . 20093 1 123 . 1 1 15 15 ARG HG2 H 1 1.699 0.013 . 2 . . . . 15 ARG HG2 . 20093 1 124 . 1 1 15 15 ARG HG3 H 1 1.699 0.013 . 2 . . . . 15 ARG HG3 . 20093 1 125 . 1 1 16 16 ASP H H 1 8.354 0.013 . 1 . . . . 16 ASP H . 20093 1 126 . 1 1 16 16 ASP HA H 1 4.597 0.013 . 1 . . . . 16 ASP HA . 20093 1 127 . 1 1 16 16 ASP HB2 H 1 2.967 0.013 . 2 . . . . 16 ASP HB2 . 20093 1 128 . 1 1 16 16 ASP HB3 H 1 2.686 0.013 . 2 . . . . 16 ASP HB3 . 20093 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_list_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constant_list_1 _Coupling_constant_list.Entry_ID 20093 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_conditions_1 _Coupling_constant_list.Spectrometer_frequency_1H 900 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID 1 '2D 1H-1H NOESY' . . . 20093 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 1 1 THR H H 1 1 . 1 1 1 1 THR HA H 1 1 6.0 . . . . . 1 1 THR H 1 1 THR HA . 20093 1 2 3JHNHA . 1 1 2 2 ARG H H 1 1 . 1 1 2 2 ARG HA H 1 1 5.2 . . . . . 1 2 ARG H 1 2 ARG HA . 20093 1 3 3JHNHA . 1 1 3 3 GLN H H 1 1 . 1 1 3 3 GLN HA H 1 1 5.1 . . . . . 1 3 GLN H 1 3 GLN HA . 20093 1 4 3JHNHA . 1 1 4 4 ALA H H 1 1 . 1 1 4 4 ALA HA H 1 1 4.0 . . . . . 1 4 ALA H 1 4 ALA HA . 20093 1 5 3JHNHA . 1 1 5 5 LYS H H 1 1 . 1 1 5 5 LYS HA H 1 1 4.0 . . . . . 1 5 LYS H 1 5 LYS HA . 20093 1 6 3JHNHA . 1 1 6 6 ARG H H 1 1 . 1 1 6 6 ARG HA H 1 1 4.0 . . . . . 1 6 ARG H 1 6 ARG HA . 20093 1 7 3JHNHA . 1 1 7 7 ASN H H 1 1 . 1 1 7 7 ASN HA H 1 1 3.7 . . . . . 1 7 ASN H 1 7 ASN HA . 20093 1 8 3JHNHA . 1 1 8 8 ARG H H 1 1 . 1 1 8 8 ARG HA H 1 1 4.4 . . . . . 1 8 ARG H 1 8 ARG HA . 20093 1 9 3JHNHA . 1 1 9 9 ASP H H 1 1 . 1 1 9 9 ASP HA H 1 1 4.1 . . . . . 1 9 ASP H 1 9 ASP HA . 20093 1 10 3JHNHA . 1 1 10 10 ARG H H 1 1 . 1 1 10 10 ARG HA H 1 1 4.7 . . . . . 1 10 ARG H 1 10 ARG HA . 20093 1 11 3JHNHA . 1 1 11 11 ARG H H 1 1 . 1 1 11 11 ARG HA H 1 1 5.3 . . . . . 1 11 ARG H 1 11 ARG HA . 20093 1 12 3JHNHA . 1 1 12 12 LYS H H 1 1 . 1 1 12 12 LYS HA H 1 1 4.7 . . . . . 1 12 LYS H 1 12 LYS HA . 20093 1 13 3JHNHA . 1 1 13 13 ARG H H 1 1 . 1 1 13 13 ARG HA H 1 1 4.5 . . . . . 1 13 ARG H 1 13 ARG HA . 20093 1 14 3JHNHA . 1 1 14 14 GLU H H 1 1 . 1 1 14 14 GLU HA H 1 1 5.5 . . . . . 1 14 GLU H 1 14 GLU HA . 20093 1 15 3JHNHA . 1 1 15 15 ARG H H 1 1 . 1 1 15 15 ARG HA H 1 1 6.1 . . . . . 1 15 ARG H 1 15 ARG HA . 20093 1 16 3JHNHA . 1 1 16 16 ASP H H 1 1 . 1 1 16 16 ASP HA H 1 1 6.2 . . . . . 1 16 ASP H 1 16 ASP HA . 20093 1 stop_ save_ ############################## # Structure determinations # ############################## ########################## # Conformer statistics # ########################## save_conformer_statistics _Conformer_stat_list.Sf_category conformer_statistics _Conformer_stat_list.Sf_framecode conformer_statistics _Conformer_stat_list.Entry_ID 20093 _Conformer_stat_list.ID 1 _Conformer_stat_list.Text_data_format . _Conformer_stat_list.Text_data . _Conformer_stat_list.Original_conformer_stats_file_ID . _Conformer_stat_list.Conf_family_coord_set_ID 1 _Conformer_stat_list.Conf_family_coord_set_label $ensemble_coordinates _Conformer_stat_list.Representative_conformer_ID . _Conformer_stat_list.Representative_conformer_label . _Conformer_stat_list.Conformer_calculated_total_num 50 _Conformer_stat_list.Conformer_submitted_total_num 20 _Conformer_stat_list.Conformer_selection_criteria 'back calculated data agree with experimental NOESY spectrum' _Conformer_stat_list.Representative_conformer 20 _Conformer_stat_list.Rep_conformer_selection_criteria 'lowest energy' _Conformer_stat_list.Statistical_struct_param_details . _Conformer_stat_list.Details . save_ ##################################### # Conformer family coordinate set # ##################################### save_ensemble_coordinates _Conformer_family_coord_set.Sf_category conformer_family_coord_set _Conformer_family_coord_set.Sf_framecode ensemble_coordinates _Conformer_family_coord_set.Entry_ID 20093 _Conformer_family_coord_set.ID 1 _Conformer_family_coord_set.File_name . _Conformer_family_coord_set.Constraints_PDB_file_ID . _Conformer_family_coord_set.PDB_accession_code . _Conformer_family_coord_set.Sample_condition_list_ID 1 _Conformer_family_coord_set.Sample_condition_list_label $sample_conditions_1 _Conformer_family_coord_set.Atom_site_uncertainty_desc . _Conformer_family_coord_set.Atom_site_ordered_flag_desc . _Conformer_family_coord_set.Details . loop_ _Conformer_family_refinement.Refine_method _Conformer_family_refinement.Refine_details _Conformer_family_refinement.Software_ID _Conformer_family_refinement.Software_label _Conformer_family_refinement.Entry_ID _Conformer_family_refinement.Conformer_family_coord_set_ID 'torsion angle dynamics' . . . 20093 1 stop_ loop_ _Conformer_family_coord_set_expt.Experiment_ID _Conformer_family_coord_set_expt.Experiment_name _Conformer_family_coord_set_expt.Sample_ID _Conformer_family_coord_set_expt.Sample_label _Conformer_family_coord_set_expt.Sample_state _Conformer_family_coord_set_expt.Entry_ID _Conformer_family_coord_set_expt.Conformer_family_coord_set_ID . . 1 $sample_1 . 20093 1 stop_ save_