data_20002 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 20002 _Entry.Title ; Solution structure of RgIA ; _Entry.Type 'small molecule structure' _Entry.Version_type original _Entry.Submission_date 2007-12-20 _Entry.Accession_date 2007-12-20 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.111 _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 Norelle Daly . L. . 20002 2 David Craik . J. . 20002 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 1 'not applicable' 'not applicable' . 20002 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID '3-10 helix' . 20002 'beta turn' . 20002 conotoxin . 20002 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 20002 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 77 20002 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 2 . . 2012-06-28 2007-12-20 update BMRB 'coordinate file not annotated' 20002 1 . . 2008-06-30 2007-12-20 original author 'original release' 20002 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 20002 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18242183 _Citation.Full_citation . _Citation.Title 'The three-dimensional structure of the analgesic alpha-conotoxin, RgIA' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS Lett.' _Citation.Journal_name_full . _Citation.Journal_volume 582 _Citation.Journal_issue 5 _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 597 _Citation.Page_last 602 _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 Richard Clark . J. . 20002 1 2 Norelle Daly . L. . 20002 1 3 Reena Halai . . . 20002 1 4 Simon Nevin . T. . 20002 1 5 David Adams . J. . 20002 1 6 David Craik . J. . 20002 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 20002 _Assembly.ID 1 _Assembly.Name RgIA _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 RgIA 1 $RgIA A . yes native no no . . . 20002 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulphide 1 . 1 RgIA 1 CYS 2 2 SG . 1 RgIA 1 CYS 8 8 SG 1 RgIA 2 cys SG 1 RgIA 8 cys SG 20002 1 2 disulphide 1 . 1 RgIA 1 CYS 3 3 SG . 1 RgIA 1 CYS 12 12 SG 1 RgIA 3 cys SG 1 RgIA 12 cys SG 20002 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_RgIA _Entity.Sf_category entity _Entity.Sf_framecode RgIA _Entity.Entry_ID 20002 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name RgIA _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 GCCSDPRCRYRCR _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 13 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _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 . GLY . 20002 1 2 . CYS . 20002 1 3 . CYS . 20002 1 4 . SER . 20002 1 5 . ASP . 20002 1 6 . PRO . 20002 1 7 . ARG . 20002 1 8 . CYS . 20002 1 9 . ARG . 20002 1 10 . TYR . 20002 1 11 . ARG . 20002 1 12 . CYS . 20002 1 13 . ARG . 20002 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 . GLY 1 1 20002 1 . CYS 2 2 20002 1 . CYS 3 3 20002 1 . SER 4 4 20002 1 . ASP 5 5 20002 1 . PRO 6 6 20002 1 . ARG 7 7 20002 1 . CYS 8 8 20002 1 . ARG 9 9 20002 1 . TYR 10 10 20002 1 . ARG 11 11 20002 1 . CYS 12 12 20002 1 . ARG 13 13 20002 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 20002 _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 $RgIA . 101314 organism . 'Conus regius' 'Conus regius' . . Eukaryota Metazoa Conus regius . . . . . . . . . . . . . . . . . . . . . 20002 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 20002 _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 $RgIA . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20002 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 20002 _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 RgIA 'natural abundance' . . 1 $RgIA . . 1 . . mM . . . . 20002 1 2 H2O . . . . . . . 90 . . % . . . . 20002 1 3 D2O . . . . . . . 10 . . % . . . . 20002 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 20002 _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 3.5 . pH 20002 1 temperature 280 . K 20002 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 20002 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 20002 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 20002 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 20002 _Software.ID 2 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 20002 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 20002 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 20002 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 20002 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 20002 3 stop_ save_ save_CNSSOLVE _Software.Sf_category software _Software.Sf_framecode CNSSOLVE _Software.Entry_ID 20002 _Software.ID 4 _Software.Name CNSSOLVE _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 20002 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 20002 4 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 20002 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 20002 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 20002 _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 . 500 . . . 20002 1 2 spectrometer_2 Bruker Avance . 600 . . . 20002 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 20002 _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 TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 20002 1 2 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 20002 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 20002 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 20002 _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 water protons . . . . ppm 4.85 internal direct 1 . . . . . . . . . 20002 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 20002 _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 TOCSY' . . . 20002 1 2 '2D DQF-COSY' . . . 20002 1 3 '2D 1H-1H NOESY' . . . 20002 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 GLY HA2 H 1 3.766 0.001 . 2 . . . . 1 GLY HA2 . 20002 1 2 . 1 1 1 1 GLY HA3 H 1 3.704 0.003 . 2 . . . . 1 GLY HA3 . 20002 1 3 . 1 1 2 2 CYS H H 1 8.721 0.002 . 1 . . . . 2 CYS H . 20002 1 4 . 1 1 2 2 CYS HA H 1 4.552 0.003 . 1 . . . . 2 CYS HA . 20002 1 5 . 1 1 2 2 CYS HB2 H 1 2.771 0.002 . 2 . . . . 2 CYS HB2 . 20002 1 6 . 1 1 2 2 CYS HB3 H 1 3.291 0.009 . 2 . . . . 2 CYS HB3 . 20002 1 7 . 1 1 3 3 CYS H H 1 8.358 0.001 . 1 . . . . 3 CYS H . 20002 1 8 . 1 1 3 3 CYS HA H 1 4.268 0.001 . 1 . . . . 3 CYS HA . 20002 1 9 . 1 1 3 3 CYS HB2 H 1 2.745 0.001 . 2 . . . . 3 CYS HB2 . 20002 1 10 . 1 1 3 3 CYS HB3 H 1 3.111 0.002 . 2 . . . . 3 CYS HB3 . 20002 1 11 . 1 1 4 4 SER H H 1 7.940 0.001 . 1 . . . . 4 SER H . 20002 1 12 . 1 1 4 4 SER HA H 1 4.330 0.001 . 1 . . . . 4 SER HA . 20002 1 13 . 1 1 4 4 SER HB2 H 1 3.705 0.002 . 2 . . . . 4 SER HB2 . 20002 1 14 . 1 1 4 4 SER HB3 H 1 3.806 0.002 . 2 . . . . 4 SER HB3 . 20002 1 15 . 1 1 5 5 ASP H H 1 7.947 0.001 . 1 . . . . 5 ASP H . 20002 1 16 . 1 1 5 5 ASP HA H 1 4.919 0.001 . 1 . . . . 5 ASP HA . 20002 1 17 . 1 1 5 5 ASP HB2 H 1 2.491 0.012 . 2 . . . . 5 ASP HB2 . 20002 1 18 . 1 1 5 5 ASP HB3 H 1 3.018 0.002 . 2 . . . . 5 ASP HB3 . 20002 1 19 . 1 1 6 6 PRO HA H 1 4.113 0.001 . 1 . . . . 6 PRO HA . 20002 1 20 . 1 1 6 6 PRO HB2 H 1 1.784 0.003 . 1 . . . . 6 PRO HB2 . 20002 1 21 . 1 1 6 6 PRO HB3 H 1 2.222 0.003 . 1 . . . . 6 PRO HB3 . 20002 1 22 . 1 1 6 6 PRO HD2 H 1 3.793 0.005 . 2 . . . . 6 PRO QD . 20002 1 23 . 1 1 6 6 PRO HD3 H 1 3.793 0.005 . 2 . . . . 6 PRO QD . 20002 1 24 . 1 1 6 6 PRO HG2 H 1 1.872 0.002 . 2 . . . . 6 PRO QG . 20002 1 25 . 1 1 6 6 PRO HG3 H 1 1.872 0.002 . 2 . . . . 6 PRO QG . 20002 1 26 . 1 1 7 7 ARG H H 1 8.287 0.002 . 1 . . . . 7 ARG H . 20002 1 27 . 1 1 7 7 ARG HA H 1 4.073 0.002 . 1 . . . . 7 ARG HA . 20002 1 28 . 1 1 7 7 ARG HB2 H 1 1.455 0.001 . 2 . . . . 7 ARG HB2 . 20002 1 29 . 1 1 7 7 ARG HB3 H 1 1.741 0.001 . 2 . . . . 7 ARG HB3 . 20002 1 30 . 1 1 7 7 ARG HD2 H 1 3.028 0.004 . 2 . . . . 7 ARG QD . 20002 1 31 . 1 1 7 7 ARG HD3 H 1 3.028 0.004 . 2 . . . . 7 ARG QD . 20002 1 32 . 1 1 7 7 ARG HE H 1 7.267 0.002 . 1 . . . . 7 ARG HE . 20002 1 33 . 1 1 7 7 ARG HG2 H 1 1.582 0.005 . 2 . . . . 7 ARG QG . 20002 1 34 . 1 1 7 7 ARG HG3 H 1 1.582 0.005 . 2 . . . . 7 ARG QG . 20002 1 35 . 1 1 8 8 CYS H H 1 7.820 0.002 . 1 . . . . 8 CYS H . 20002 1 36 . 1 1 8 8 CYS HA H 1 4.273 0.002 . 1 . . . . 8 CYS HA . 20002 1 37 . 1 1 8 8 CYS HB2 H 1 3.246 0.001 . 2 . . . . 8 CYS QB . 20002 1 38 . 1 1 8 8 CYS HB3 H 1 3.246 0.001 . 2 . . . . 8 CYS QB . 20002 1 39 . 1 1 9 9 ARG H H 1 8.101 0.001 . 1 . . . . 9 ARG H . 20002 1 40 . 1 1 9 9 ARG HA H 1 4.008 0.002 . 1 . . . . 9 ARG HA . 20002 1 41 . 1 1 9 9 ARG HB2 H 1 1.603 0.001 . 2 . . . . 9 ARG QB . 20002 1 42 . 1 1 9 9 ARG HB3 H 1 1.603 0.001 . 2 . . . . 9 ARG QB . 20002 1 43 . 1 1 9 9 ARG HD2 H 1 2.902 0.004 . 2 . . . . 9 ARG QD . 20002 1 44 . 1 1 9 9 ARG HD3 H 1 2.902 0.004 . 2 . . . . 9 ARG QD . 20002 1 45 . 1 1 9 9 ARG HE H 1 6.936 0.001 . 1 . . . . 9 ARG HE . 20002 1 46 . 1 1 9 9 ARG HG2 H 1 1.268 0.002 . 2 . . . . 9 ARG HG2 . 20002 1 47 . 1 1 9 9 ARG HG3 H 1 1.351 0.009 . 2 . . . . 9 ARG HG3 . 20002 1 48 . 1 1 10 10 TYR H H 1 7.503 0.003 . 1 . . . . 10 TYR H . 20002 1 49 . 1 1 10 10 TYR HA H 1 4.401 0.001 . 1 . . . . 10 TYR HA . 20002 1 50 . 1 1 10 10 TYR HB2 H 1 2.797 0.003 . 2 . . . . 10 TYR HB2 . 20002 1 51 . 1 1 10 10 TYR HB3 H 1 2.871 0.003 . 2 . . . . 10 TYR HB3 . 20002 1 52 . 1 1 10 10 TYR HD1 H 1 6.895 0.002 . 3 . . . . 10 TYR QD . 20002 1 53 . 1 1 10 10 TYR HD2 H 1 6.895 0.002 . 3 . . . . 10 TYR QD . 20002 1 54 . 1 1 10 10 TYR HE1 H 1 6.659 0.001 . 3 . . . . 10 TYR QE . 20002 1 55 . 1 1 10 10 TYR HE2 H 1 6.659 0.001 . 3 . . . . 10 TYR QE . 20002 1 56 . 1 1 11 11 ARG H H 1 7.910 0.003 . 1 . . . . 11 ARG H . 20002 1 57 . 1 1 11 11 ARG HA H 1 4.016 0.002 . 1 . . . . 11 ARG HA . 20002 1 58 . 1 1 11 11 ARG HB2 H 1 1.513 0.002 . 2 . . . . 11 ARG HB2 . 20002 1 59 . 1 1 11 11 ARG HB3 H 1 1.598 0.002 . 2 . . . . 11 ARG HB3 . 20002 1 60 . 1 1 11 11 ARG HD2 H 1 2.974 0.010 . 2 . . . . 11 ARG QD . 20002 1 61 . 1 1 11 11 ARG HD3 H 1 2.974 0.010 . 2 . . . . 11 ARG QD . 20002 1 62 . 1 1 11 11 ARG HE H 1 6.939 0.002 . 1 . . . . 11 ARG HE . 20002 1 63 . 1 1 11 11 ARG HG2 H 1 1.215 0.006 . 2 . . . . 11 ARG QG . 20002 1 64 . 1 1 11 11 ARG HG3 H 1 1.215 0.006 . 1 . . . . 11 ARG QG . 20002 1 65 . 1 1 12 12 CYS H H 1 8.186 0.005 . 1 . . . . 12 CYS H . 20002 1 66 . 1 1 12 12 CYS HA H 1 4.494 0.002 . 1 . . . . 12 CYS HA . 20002 1 67 . 1 1 12 12 CYS HB2 H 1 3.013 0.004 . 2 . . . . 12 CYS HB2 . 20002 1 68 . 1 1 12 12 CYS HB3 H 1 3.066 0.003 . 2 . . . . 12 CYS HB3 . 20002 1 69 . 1 1 13 13 ARG H H 1 7.847 0.001 . 1 . . . . 13 ARG H . 20002 1 70 . 1 1 13 13 ARG HA H 1 4.047 0.010 . 1 . . . . 13 ARG HA . 20002 1 71 . 1 1 13 13 ARG HB2 H 1 1.381 0.002 . 2 . . . . 13 ARG HB2 . 20002 1 72 . 1 1 13 13 ARG HB3 H 1 1.680 0.002 . 2 . . . . 13 ARG HB3 . 20002 1 73 . 1 1 13 13 ARG HD2 H 1 2.990 0.002 . 2 . . . . 13 ARG QD . 20002 1 74 . 1 1 13 13 ARG HD3 H 1 2.990 0.002 . 2 . . . . 13 ARG QD . 20002 1 75 . 1 1 13 13 ARG HE H 1 7.010 0.001 . 1 . . . . 13 ARG HE . 20002 1 76 . 1 1 13 13 ARG HG2 H 1 1.536 0.005 . 2 . . . . 13 ARG QG . 20002 1 77 . 1 1 13 13 ARG HG3 H 1 1.536 0.005 . 2 . . . . 13 ARG QG . 20002 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 20002 _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 'structures with the lowest energy' _Conformer_stat_list.Representative_conformer 1 _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 20002 _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' . . . 20002 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 . 20002 1 stop_ save_