data_15582 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15582 _Entry.Title ; NS3(10-24) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-12-05 _Entry.Accession_date 2007-12-05 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.100 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ; solution NMR structure of Hepatitis C Virus NS3 protein, membrane segment 10-24. This entry contains the structure data since it was updated based on a SMSdep deposition. ; _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 Roland Montserret . . . 15582 2 Francois Penin . . . 15582 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'LBRS IBCP UMR5086' . 15582 2 . IFR128 . 15582 3 . CNRS . 15582 4 . 'University of Lyon' . 15582 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID NS3 . 15582 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15582 conformer_family_coord_set 1 15582 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 44 15582 '1H chemical shifts' 104 15582 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 3 . . 2010-02-04 2007-12-05 update author 'update through SMSDep with structure data' 15582 2 . . 2008-10-23 2007-12-05 update BMRB 'complete entry citation' 15582 1 . . 2008-09-05 2007-12-05 original author 'original release' 15582 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15579 NS2 15582 BMRB 15580 NS4A 15582 stop_ save_ ############### # Citations # ############### save_NS3(10-24)citation _Citation.Sf_category citations _Citation.Sf_framecode NS3(10-24)citation _Citation.Entry_ID 15582 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18799730 _Citation.Full_citation . _Citation.Title 'Structural determinants for membrane association and dynamic organization of the hepatitis C virus NS3-4A complex' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U. S. A.' _Citation.Journal_name_full . _Citation.Journal_volume 105 _Citation.Journal_issue 38 _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 14545 _Citation.Page_last 14550 _Citation.Year 2008 _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 Volker Brass . . . 15582 1 2 'Jan Martin' Berke . . . 15582 1 3 Roland Montserret . . . 15582 1 4 Hubert Blum . E. . 15582 1 5 Francois Penin . . . 15582 1 6 Darius Moradpour . . . 15582 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15582 _Assembly.ID 1 _Assembly.Name NS3 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 entity 1 $NS3(10-24) A . yes native no no . . . 15582 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_NS3(10-24) _Entity.Sf_category entity _Entity.Sf_framecode NS3(10-24) _Entity.Entry_ID 15582 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name NS3(10-24) _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 TRGLLGCIITSLTGR _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'T10 to R24' _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 15 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1562.886 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no DBJ BAA03905 . "polyprotein precursor [Hepatitis C virus genotype 2]" . . . . . 100.00 2284 100.00 100.00 9.76e+00 . . . . 15582 1 2 no DBJ BAB18806 . "polyprotein [Hepatitis C virus]" . . . . . 100.00 3010 100.00 100.00 9.98e+00 . . . . 15582 1 3 no DBJ BAB18813 . "polyprotein [Hepatitis C virus]" . . . . . 100.00 3010 100.00 100.00 9.89e+00 . . . . 15582 1 4 no DBJ BAC77767 . "NS protein, partial [Hepatitis C virus]" . . . . . 100.00 1984 100.00 100.00 7.96e+00 . . . . 15582 1 5 no DBJ BAH08638 . "polyprotein [Hepatitis C virus replicon Con1#6]" . . . . . 100.00 1985 100.00 100.00 9.16e+00 . . . . 15582 1 6 no EMBL CAB46911 . "non-structural polyprotein [Hepatitis C virus]" . . . . . 100.00 2201 100.00 100.00 9.75e+00 . . . . 15582 1 7 no EMBL CAB46913 . "non-structural polyprotein [Hepatitis C virus]" . . . . . 100.00 1985 100.00 100.00 9.08e+00 . . . . 15582 1 8 no EMBL CAB46915 . "non-structural polyprotein [Hepatitis C virus]" . . . . . 100.00 2201 100.00 100.00 9.75e+00 . . . . 15582 1 9 no EMBL CAB46917 . "non-structural polyprotein [Hepatitis C virus]" . . . . . 100.00 1985 100.00 100.00 9.08e+00 . . . . 15582 1 10 no GB AAA45677 . "polyprotein, partial [Hepatitis C virus]" . . . . . 100.00 2436 100.00 100.00 9.80e+00 . . . . 15582 1 11 no GB AAF61205 . "polyprotein [Hepatitis C virus subtype 1b]" . . . . . 100.00 3008 100.00 100.00 9.89e+00 . . . . 15582 1 12 no GB AAF65947 . "polyprotein [Hepatitis C virus subtype 1b]" . . . . . 100.00 3010 100.00 100.00 9.98e+00 . . . . 15582 1 13 no GB AAF65950 . "polyprotein [Hepatitis C virus subtype 1b]" . . . . . 100.00 3010 100.00 100.00 9.98e+00 . . . . 15582 1 14 no GB AAV39275 . "truncated protease NS3, partial [Hepatitis C virus]" . . . . . 100.00 77 100.00 100.00 4.72e+00 . . . . 15582 1 stop_ 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 . 15582 1 2 . ARG . 15582 1 3 . GLY . 15582 1 4 . LEU . 15582 1 5 . LEU . 15582 1 6 . GLY . 15582 1 7 . CYS . 15582 1 8 . ILE . 15582 1 9 . ILE . 15582 1 10 . THR . 15582 1 11 . SER . 15582 1 12 . LEU . 15582 1 13 . THR . 15582 1 14 . GLY . 15582 1 15 . ARG . 15582 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 15582 1 . ARG 2 2 15582 1 . GLY 3 3 15582 1 . LEU 4 4 15582 1 . LEU 5 5 15582 1 . GLY 6 6 15582 1 . CYS 7 7 15582 1 . ILE 8 8 15582 1 . ILE 9 9 15582 1 . THR 10 10 15582 1 . SER 11 11 15582 1 . LEU 12 12 15582 1 . THR 13 13 15582 1 . GLY 14 14 15582 1 . ARG 15 15 15582 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 15582 _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 $NS3(10-24) . 11103 virus . 'Hepatitis C Virus' 'Hepatitis C Virus' . . Viruses . Hepatitis 'C virus' . . . . . . . . . . . . . . . . . . . . . 15582 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 15582 _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 $NS3(10-24) . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15582 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15582 _Sample.ID 1 _Sample.Type micelle _Sample.Sub_type . _Sample.Details 'NMR solution in Sodium Dodecyl Sulfate d25 (50mM final).' _Sample.Aggregate_sample_number . _Sample.Solvent_system SDS _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 NS3(10-24) 'natural abundance' . . 1 $NS3(10-24) . . 1.5 . . mM 0.1 . . . 15582 1 2 'Sodium Dodecyl Sulfate' '[U-100% 2H]' . . . . . . 50 . . mM . . . . 15582 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 15582 _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 'ionic strength' 0 . M 15582 1 pH 6 . pH 15582 1 pressure 1 . atm 15582 1 temperature 298 . K 15582 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 15582 _Software.ID 1 _Software.Name VNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 15582 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 15582 1 processing 15582 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 15582 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 15582 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15582 2 'data analysis' 15582 2 'peak picking' 15582 2 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 15582 _Software.ID 3 _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' . . 15582 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 15582 3 'structure solution' 15582 3 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 15582 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityPlus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 15582 _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 Varian UnityPlus . 500 . . . 15582 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 15582 _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 . . . . . . . . . . . . . . . . 15582 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15582 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15582 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 15582 _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . 1 $NS3(10-24)citation . . 1 $NS3(10-24)citation 15582 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . 1 $NS3(10-24)citation . . 1 $NS3(10-24)citation 15582 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 15582 _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 3 '2D 1H-13C HSQC' . . . 15582 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 HA H 1 4.14 0.01 . 1 . . . . 1 T HA . 15582 1 2 . 1 1 1 1 THR HB H 1 4.51 0.01 . 1 . . . . 1 T HB . 15582 1 3 . 1 1 1 1 THR HG21 H 1 1.38 0.01 . 1 . . . . 1 T HG21 . 15582 1 4 . 1 1 1 1 THR HG22 H 1 1.38 0.01 . 1 . . . . 1 T HG22 . 15582 1 5 . 1 1 1 1 THR HG23 H 1 1.38 0.01 . 1 . . . . 1 T HG23 . 15582 1 6 . 1 1 1 1 THR CA C 13 61.07 0.01 . 1 . . . . 1 T CA . 15582 1 7 . 1 1 1 1 THR CB C 13 68.77 0.01 . 1 . . . . 1 T CB . 15582 1 8 . 1 1 1 1 THR CG2 C 13 21.49 0.01 . 1 . . . . 1 T CG2 . 15582 1 9 . 1 1 2 2 ARG H H 1 8.74 0.01 . 1 . . . . 2 R HN . 15582 1 10 . 1 1 2 2 ARG HA H 1 4.49 0.01 . 1 . . . . 2 R HA . 15582 1 11 . 1 1 2 2 ARG HB2 H 1 2.05 0.01 . 2 . . . . 2 R HB2 . 15582 1 12 . 1 1 2 2 ARG HB3 H 1 1.93 0.01 . 2 . . . . 2 R HB3 . 15582 1 13 . 1 1 2 2 ARG HD2 H 1 3.23 0.01 . 1 . . . . 2 R HD2 . 15582 1 14 . 1 1 2 2 ARG HD3 H 1 3.23 0.01 . 1 . . . . 2 R HD3 . 15582 1 15 . 1 1 2 2 ARG HE H 1 7.14 0.01 . 1 . . . . 2 R HE . 15582 1 16 . 1 1 2 2 ARG HG2 H 1 1.75 0.01 . 1 . . . . 2 R HG2 . 15582 1 17 . 1 1 2 2 ARG HG3 H 1 1.75 0.01 . 1 . . . . 2 R HG3 . 15582 1 18 . 1 1 2 2 ARG CA C 13 54.38 0.01 . 1 . . . . 2 R CA . 15582 1 19 . 1 1 2 2 ARG CB C 13 30.36 0.01 . 1 . . . . 2 R CB . 15582 1 20 . 1 1 2 2 ARG CD C 13 43.37 0.01 . 1 . . . . 2 R CD . 15582 1 21 . 1 1 2 2 ARG CG C 13 27.29 0.01 . 1 . . . . 2 R CG . 15582 1 22 . 1 1 3 3 GLY H H 1 8.27 0.01 . 1 . . . . 3 G HN . 15582 1 23 . 1 1 3 3 GLY HA2 H 1 4.06 0.01 . 1 . . . . 3 G HA2 . 15582 1 24 . 1 1 3 3 GLY HA3 H 1 4.06 0.01 . 1 . . . . 3 G HA3 . 15582 1 25 . 1 1 3 3 GLY CA C 13 46.31 0.01 . 1 . . . . 3 G CA . 15582 1 26 . 1 1 4 4 LEU H H 1 8.12 0.01 . 1 . . . . 4 L HN . 15582 1 27 . 1 1 4 4 LEU HA H 1 4.15 0.01 . 1 . . . . 4 L HA . 15582 1 28 . 1 1 4 4 LEU HB2 H 1 1.81 0.01 . 2 . . . . 4 L HB2 . 15582 1 29 . 1 1 4 4 LEU HB3 H 1 1.64 0.01 . 2 . . . . 4 L HB3 . 15582 1 30 . 1 1 4 4 LEU HD11 H 1 0.97 0.01 . 2 . . . . 4 L HD11 . 15582 1 31 . 1 1 4 4 LEU HD12 H 1 0.97 0.01 . 2 . . . . 4 L HD12 . 15582 1 32 . 1 1 4 4 LEU HD13 H 1 0.97 0.01 . 2 . . . . 4 L HD13 . 15582 1 33 . 1 1 4 4 LEU HD21 H 1 0.93 0.01 . 2 . . . . 4 L HD21 . 15582 1 34 . 1 1 4 4 LEU HD22 H 1 0.93 0.01 . 2 . . . . 4 L HD22 . 15582 1 35 . 1 1 4 4 LEU HD23 H 1 0.93 0.01 . 2 . . . . 4 L HD23 . 15582 1 36 . 1 1 4 4 LEU CA C 13 57.90 0.01 . 1 . . . . 4 L CA . 15582 1 37 . 1 1 4 4 LEU CB C 13 42.02 0.01 . 1 . . . . 4 L CB . 15582 1 38 . 1 1 4 4 LEU CD1 C 13 24.44 0.01 . 2 . . . . 4 L CD1 . 15582 1 39 . 1 1 4 4 LEU CD2 C 13 24.60 0.01 . 2 . . . . 4 L CD2 . 15582 1 40 . 1 1 5 5 LEU H H 1 8.225 0.01 . 1 . . . . 5 L HN . 15582 1 41 . 1 1 5 5 LEU HA H 1 4.055 0.01 . 1 . . . . 5 L HA . 15582 1 42 . 1 1 5 5 LEU HB2 H 1 1.748 0.01 . 2 . . . . 5 L HB2 . 15582 1 43 . 1 1 5 5 LEU HB3 H 1 1.705 0.01 . 2 . . . . 5 L HB3 . 15582 1 44 . 1 1 5 5 LEU HD11 H 1 0.982 0.01 . 2 . . . . 5 L HD11 . 15582 1 45 . 1 1 5 5 LEU HD12 H 1 0.982 0.01 . 2 . . . . 5 L HD12 . 15582 1 46 . 1 1 5 5 LEU HD13 H 1 0.982 0.01 . 2 . . . . 5 L HD13 . 15582 1 47 . 1 1 5 5 LEU HD21 H 1 0.922 0.01 . 2 . . . . 5 L HD21 . 15582 1 48 . 1 1 5 5 LEU HD22 H 1 0.922 0.01 . 2 . . . . 5 L HD22 . 15582 1 49 . 1 1 5 5 LEU HD23 H 1 0.922 0.01 . 2 . . . . 5 L HD23 . 15582 1 50 . 1 1 5 5 LEU CA C 13 58.170 0.01 . 1 . . . . 5 L CA . 15582 1 51 . 1 1 5 5 LEU CB C 13 41.046 0.01 . 1 . . . . 5 L CB . 15582 1 52 . 1 1 5 5 LEU CD1 C 13 24.361 0.01 . 2 . . . . 5 L CD1 . 15582 1 53 . 1 1 5 5 LEU CD2 C 13 24.334 0.01 . 2 . . . . 5 L CD2 . 15582 1 54 . 1 1 6 6 GLY H H 1 8.26 0.01 . 1 . . . . 6 G HN . 15582 1 55 . 1 1 6 6 GLY HA2 H 1 3.94 0.01 . 2 . . . . 6 G HA2 . 15582 1 56 . 1 1 6 6 GLY HA3 H 1 3.76 0.01 . 2 . . . . 6 G HA3 . 15582 1 57 . 1 1 6 6 GLY CA C 13 47.26 0.01 . 1 . . . . 6 G CA . 15582 1 58 . 1 1 7 7 CYS H H 1 7.88 0.01 . 1 . . . . 7 C HN . 15582 1 59 . 1 1 7 7 CYS HA H 1 4.26 0.01 . 1 . . . . 7 C HA . 15582 1 60 . 1 1 7 7 CYS HB2 H 1 3.16 0.01 . 2 . . . . 7 C HB2 . 15582 1 61 . 1 1 7 7 CYS HB3 H 1 3.06 0.01 . 2 . . . . 7 C HB3 . 15582 1 62 . 1 1 7 7 CYS CA C 13 62.40 0.01 . 1 . . . . 7 C CA . 15582 1 63 . 1 1 7 7 CYS CB C 13 26.53 0.01 . 1 . . . . 7 C CB . 15582 1 64 . 1 1 8 8 ILE H H 1 8.17 0.01 . 1 . . . . 8 I HN . 15582 1 65 . 1 1 8 8 ILE HA H 1 3.75 0.01 . 1 . . . . 8 I HA . 15582 1 66 . 1 1 8 8 ILE HB H 1 2.10 0.01 . 1 . . . . 8 I HB . 15582 1 67 . 1 1 8 8 ILE HD11 H 1 0.87 0.01 . 1 . . . . 8 I HD11 . 15582 1 68 . 1 1 8 8 ILE HD12 H 1 0.87 0.01 . 1 . . . . 8 I HD12 . 15582 1 69 . 1 1 8 8 ILE HD13 H 1 0.87 0.01 . 1 . . . . 8 I HD13 . 15582 1 70 . 1 1 8 8 ILE HG12 H 1 1.86 0.01 . 2 . . . . 8 I HG12 . 15582 1 71 . 1 1 8 8 ILE HG13 H 1 1.15 0.01 . 2 . . . . 8 I HG13 . 15582 1 72 . 1 1 8 8 ILE HG21 H 1 0.92 0.01 . 1 . . . . 8 I HG21 . 15582 1 73 . 1 1 8 8 ILE HG22 H 1 0.92 0.01 . 1 . . . . 8 I HG22 . 15582 1 74 . 1 1 8 8 ILE HG23 H 1 0.92 0.01 . 1 . . . . 8 I HG23 . 15582 1 75 . 1 1 8 8 ILE CA C 13 65.25 0.01 . 1 . . . . 8 I CA . 15582 1 76 . 1 1 8 8 ILE CB C 13 38.07 0.01 . 1 . . . . 8 I CB . 15582 1 77 . 1 1 8 8 ILE CD1 C 13 13.58 0.01 . 1 . . . . 8 I CD1 . 15582 1 78 . 1 1 8 8 ILE CG1 C 13 28.92 0.01 . 1 . . . . 8 I CG1 . 15582 1 79 . 1 1 8 8 ILE CG2 C 13 17.40 0.01 . 1 . . . . 8 I CG2 . 15582 1 80 . 1 1 9 9 ILE H H 1 8.47 0.01 . 1 . . . . 9 I HN . 15582 1 81 . 1 1 9 9 ILE HA H 1 3.67 0.01 . 1 . . . . 9 I HA . 15582 1 82 . 1 1 9 9 ILE HB H 1 2.01 0.01 . 1 . . . . 9 I HB . 15582 1 83 . 1 1 9 9 ILE HD11 H 1 0.87 0.01 . 1 . . . . 9 I HD11 . 15582 1 84 . 1 1 9 9 ILE HD12 H 1 0.87 0.01 . 1 . . . . 9 I HD12 . 15582 1 85 . 1 1 9 9 ILE HD13 H 1 0.87 0.01 . 1 . . . . 9 I HD13 . 15582 1 86 . 1 1 9 9 ILE HG12 H 1 1.75 0.01 . 2 . . . . 9 I HG12 . 15582 1 87 . 1 1 9 9 ILE HG13 H 1 1.20 0.01 . 2 . . . . 9 I HG13 . 15582 1 88 . 1 1 9 9 ILE HG21 H 1 0.94 0.01 . 1 . . . . 9 I HG21 . 15582 1 89 . 1 1 9 9 ILE HG22 H 1 0.94 0.01 . 1 . . . . 9 I HG22 . 15582 1 90 . 1 1 9 9 ILE HG23 H 1 0.94 0.01 . 1 . . . . 9 I HG23 . 15582 1 91 . 1 1 9 9 ILE CA C 13 65.46 0.01 . 1 . . . . 9 I CA . 15582 1 92 . 1 1 9 9 ILE CB C 13 37.50 0.01 . 1 . . . . 9 I CB . 15582 1 93 . 1 1 9 9 ILE CD1 C 13 12.90 0.01 . 1 . . . . 9 I CD1 . 15582 1 94 . 1 1 9 9 ILE CG1 C 13 29.34 0.01 . 1 . . . . 9 I CG1 . 15582 1 95 . 1 1 9 9 ILE CG2 C 13 17.56 0.01 . 1 . . . . 9 I CG2 . 15582 1 96 . 1 1 10 10 THR H H 1 8.39 0.01 . 1 . . . . 10 T HN . 15582 1 97 . 1 1 10 10 THR HA H 1 3.98 0.01 . 1 . . . . 10 T HA . 15582 1 98 . 1 1 10 10 THR HB H 1 4.27 0.01 . 1 . . . . 10 T HB . 15582 1 99 . 1 1 10 10 THR HG21 H 1 1.24 0.01 . 1 . . . . 10 T HG21 . 15582 1 100 . 1 1 10 10 THR HG22 H 1 1.24 0.01 . 1 . . . . 10 T HG22 . 15582 1 101 . 1 1 10 10 THR HG23 H 1 1.24 0.01 . 1 . . . . 10 T HG23 . 15582 1 102 . 1 1 10 10 THR CA C 13 66.52 0.01 . 1 . . . . 10 T CA . 15582 1 103 . 1 1 10 10 THR CB C 13 68.60 0.01 . 1 . . . . 10 T CB . 15582 1 104 . 1 1 10 10 THR CG2 C 13 21.73 0.01 . 1 . . . . 10 T CG2 . 15582 1 105 . 1 1 11 11 SER H H 1 8.01 0.01 . 1 . . . . 11 S HN . 15582 1 106 . 1 1 11 11 SER HA H 1 4.28 0.01 . 1 . . . . 11 S HA . 15582 1 107 . 1 1 11 11 SER HB2 H 1 4.08 0.01 . 2 . . . . 11 S HB2 . 15582 1 108 . 1 1 11 11 SER HB3 H 1 3.97 0.01 . 2 . . . . 11 S HB3 . 15582 1 109 . 1 1 11 11 SER CA C 13 61.85 0.01 . 1 . . . . 11 S CA . 15582 1 110 . 1 1 11 11 SER CB C 13 63.14 0.01 . 1 . . . . 11 S CB . 15582 1 111 . 1 1 12 12 LEU H H 1 8.12 0.01 . 1 . . . . 12 L HN . 15582 1 112 . 1 1 12 12 LEU HA H 1 4.30 0.01 . 1 . . . . 12 L HA . 15582 1 113 . 1 1 12 12 LEU HB2 H 1 1.91 0.01 . 2 . . . . 12 L HB2 . 15582 1 114 . 1 1 12 12 LEU HB3 H 1 1.59 0.01 . 2 . . . . 12 L HB3 . 15582 1 115 . 1 1 12 12 LEU HD11 H 1 0.89 0.01 . 1 . . . . 12 L HD11 . 15582 1 116 . 1 1 12 12 LEU HD12 H 1 0.89 0.01 . 1 . . . . 12 L HD12 . 15582 1 117 . 1 1 12 12 LEU HD13 H 1 0.89 0.01 . 1 . . . . 12 L HD13 . 15582 1 118 . 1 1 12 12 LEU HD21 H 1 0.89 0.01 . 1 . . . . 12 L HD21 . 15582 1 119 . 1 1 12 12 LEU HD22 H 1 0.89 0.01 . 1 . . . . 12 L HD22 . 15582 1 120 . 1 1 12 12 LEU HD23 H 1 0.89 0.01 . 1 . . . . 12 L HD23 . 15582 1 121 . 1 1 12 12 LEU CA C 13 56.99 0.01 . 1 . . . . 12 L CA . 15582 1 122 . 1 1 12 12 LEU CB C 13 43.04 0.01 . 1 . . . . 12 L CB . 15582 1 123 . 1 1 12 12 LEU CD1 C 13 23.11 0.01 . 2 . . . . 12 L CD1 . 15582 1 124 . 1 1 12 12 LEU CD2 C 13 25.82 0.01 . 2 . . . . 12 L CD2 . 15582 1 125 . 1 1 13 13 THR H H 1 7.98 0.01 . 1 . . . . 13 T HN . 15582 1 126 . 1 1 13 13 THR HA H 1 4.43 0.01 . 1 . . . . 13 T HA . 15582 1 127 . 1 1 13 13 THR HB H 1 4.36 0.01 . 1 . . . . 13 T HB . 15582 1 128 . 1 1 13 13 THR HG21 H 1 1.31 0.01 . 1 . . . . 13 T HG21 . 15582 1 129 . 1 1 13 13 THR HG22 H 1 1.31 0.01 . 1 . . . . 13 T HG22 . 15582 1 130 . 1 1 13 13 THR HG23 H 1 1.31 0.01 . 1 . . . . 13 T HG23 . 15582 1 131 . 1 1 13 13 THR CG2 C 13 21.52 0.01 . 1 . . . . 13 T CG2 . 15582 1 132 . 1 1 14 14 GLY H H 1 8.11 0.01 . 1 . . . . 14 G HN . 15582 1 133 . 1 1 14 14 GLY HA2 H 1 4.06 0.01 . 1 . . . . 14 G HA2 . 15582 1 134 . 1 1 14 14 GLY HA3 H 1 4.06 0.01 . 1 . . . . 14 G HA3 . 15582 1 135 . 1 1 14 14 GLY CA C 13 45.63 0.01 . 1 . . . . 14 G CA . 15582 1 136 . 1 1 15 15 ARG H H 1 7.82 0.01 . 1 . . . . 15 R HN . 15582 1 137 . 1 1 15 15 ARG HA H 1 4.39 0.01 . 1 . . . . 15 R HA . 15582 1 138 . 1 1 15 15 ARG HB2 H 1 2.00 0.01 . 2 . . . . 15 R HB2 . 15582 1 139 . 1 1 15 15 ARG HB3 H 1 1.80 0.01 . 2 . . . . 15 R HB3 . 15582 1 140 . 1 1 15 15 ARG HD2 H 1 3.20 0.01 . 1 . . . . 15 R HD2 . 15582 1 141 . 1 1 15 15 ARG HD3 H 1 3.20 0.01 . 1 . . . . 15 R HD3 . 15582 1 142 . 1 1 15 15 ARG HE H 1 7.19 0.01 . 1 . . . . 15 R HE . 15582 1 143 . 1 1 15 15 ARG HG2 H 1 1.67 0.01 . 1 . . . . 15 R HG2 . 15582 1 144 . 1 1 15 15 ARG HG3 H 1 1.67 0.01 . 1 . . . . 15 R HG3 . 15582 1 145 . 1 1 15 15 ARG CA C 13 55.26 0.01 . 1 . . . . 15 R CA . 15582 1 146 . 1 1 15 15 ARG CB C 13 30.27 0.01 . 1 . . . . 15 R CB . 15582 1 147 . 1 1 15 15 ARG CD C 13 43.37 0.01 . 1 . . . . 15 R CD . 15582 1 148 . 1 1 15 15 ARG CG C 13 27.29 0.01 . 1 . . . . 15 R CG . 15582 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 15582 _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 26 _Conformer_stat_list.Conformer_selection_criteria 'structures with the least restraint violations' _Conformer_stat_list.Representative_conformer 1 _Conformer_stat_list.Rep_conformer_selection_criteria 'closest to the average' _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 15582 _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 'DGSA-distance geometry simulated annealing' . . . 15582 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 . 15582 1 stop_ save_