data_15195 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15195 _Entry.Title ; Solution Structure of an M-1 Conotoxin with a novel disulfide linkage ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-03-21 _Entry.Accession_date 2007-03-21 _Entry.Last_release_date 2007-06-06 _Entry.Original_release_date 2007-06-06 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _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 W. Fang W. . . 15195 2 W. Du W. . . 15195 3 Y. Han Y. . . 15195 4 F. Huang F. . . 15195 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'M-CONOTOXIN MR3e' 'M-CONOTOXIN MR3e' 15195 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15195 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 82 15195 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 . . 2007-06-06 2007-03-21 original author . 15195 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2EFZ 'BMRB Entry Tracking System' 15195 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 15195 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17437523 _Citation.Full_citation . _Citation.Title 'Solution Structure of an M-1 Conotoxin with a novel disulfide linkage' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS J.' _Citation.Journal_name_full . _Citation.Journal_volume 274 _Citation.Journal_issue 10 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 2596 _Citation.Page_last 2602 _Citation.Year 2007 _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 W. Du W. . . 15195 1 2 Y. Han Y. . . 15195 1 3 F. Huang F. . . 15195 1 4 J. Li J. . . 15195 1 5 C. Chi C. W. . 15195 1 6 W. Fang W. . . 15195 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15195 _Assembly.ID 1 _Assembly.Name 'M conotoxin Mr3.4' _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 'chain A' 1 $M_conotoxin_Mr3.4 A . yes native no no . . . 15195 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 disulfide single . 1 'chain A' 1 CYS 2 2 SG . 1 'chain A' 1 CYS 14 14 SG . . . . . . . . . . 15195 1 2 disulfide single . 1 'chain A' 1 CYS 3 3 SG . 1 'chain A' 1 CYS 12 12 SG . . . . . . . . . . 15195 1 3 disulfide single . 1 'chain A' 1 CYS 8 8 SG . 1 'chain A' 1 CYS 15 15 SG . . . . . . . . . . 15195 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_M_conotoxin_Mr3.4 _Entity.Sf_category entity _Entity.Sf_framecode M_conotoxin_Mr3.4 _Entity.Entry_ID 15195 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name M_conotoxin_Mr3.4 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code VCCPFGGCHELCYCCD _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 'all disulfide bound' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment 'residues 1-16' _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 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 yes EMBL AAW78560.1 . Mr3.4 . . . . . . . . . . . . . . 15195 1 2 yes EMBL AY880683 . Mr3.4 . . . . . . . . . . . . . . 15195 1 3 no PDB 2EFZ . "Solution Structure Of An M-1 Conotoxin With A Novel Disulfide Linkage" . . . . . 100.00 16 100.00 100.00 3.39e-01 . . . . 15195 1 4 no DBJ BAO02085 . "Mr_precursor_011 [Conus marmoreus]" . . . . . 100.00 68 100.00 100.00 4.02e-02 . . . . 15195 1 5 no DBJ BAO02091 . "Mr_precursor_017 [Conus marmoreus]" . . . . . 100.00 101 100.00 100.00 4.06e-02 . . . . 15195 1 6 no DBJ BAO02131 . "Mr_precursor_057 [Conus marmoreus]" . . . . . 100.00 68 100.00 100.00 3.94e-02 . . . . 15195 1 7 no DBJ BAO02143 . "Mr_precursor_069 [Conus marmoreus]" . . . . . 93.75 71 100.00 100.00 2.43e-01 . . . . 15195 1 8 no DBJ BAO02144 . "Mr_precursor_070 [Conus marmoreus]" . . . . . 100.00 71 100.00 100.00 3.43e-02 . . . . 15195 1 9 no GB AAW78560 . "M conotoxin Mr3.8 [Conus marmoreus]" . . . . . 100.00 71 100.00 100.00 3.43e-02 . . . . 15195 1 10 no SP Q5EHP3 . "RecName: Full=Conotoxin mr3e; AltName: Full=Mr3.4; AltName: Full=Mr3.7; Flags: Precursor [Conus marmoreus]" . . . . . 100.00 71 100.00 100.00 3.43e-02 . . . . 15195 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'M-1 Conotoxin' . 15195 1 'M conotoxin Mr3.4' RCSB_NAME 15195 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 . VAL . 15195 1 2 . CYS . 15195 1 3 . CYS . 15195 1 4 . PRO . 15195 1 5 . PHE . 15195 1 6 . GLY . 15195 1 7 . GLY . 15195 1 8 . CYS . 15195 1 9 . HIS . 15195 1 10 . GLU . 15195 1 11 . LEU . 15195 1 12 . CYS . 15195 1 13 . TYR . 15195 1 14 . CYS . 15195 1 15 . CYS . 15195 1 16 . ASP . 15195 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 . VAL 1 1 15195 1 . CYS 2 2 15195 1 . CYS 3 3 15195 1 . PRO 4 4 15195 1 . PHE 5 5 15195 1 . GLY 6 6 15195 1 . GLY 7 7 15195 1 . CYS 8 8 15195 1 . HIS 9 9 15195 1 . GLU 10 10 15195 1 . LEU 11 11 15195 1 . CYS 12 12 15195 1 . TYR 13 13 15195 1 . CYS 14 14 15195 1 . CYS 15 15 15195 1 . ASP 16 16 15195 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 15195 _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 $M_conotoxin_Mr3.4 . 42752 organism . 'Conus marnoreus' . . . Eukaryota Metazoa Conus marnoreus . . . . . . . . . . . . . . . . . . . . . 15195 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 15195 _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 $M_conotoxin_Mr3.4 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'The sample is synthesized chemically. This sequence occurs naturally in Conus marmoreus.' . . 15195 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15195 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '2.0mM; 0.01% TFA; 90% H2O, 10% D2O' _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 Mr3e 'natural abundance' . . 1 $M_conotoxin_Mr3.4 . . 2.0 . . mM . . . . 15195 1 2 TFA 'natural abundance' . . . . . . 0.01 . . % . . . . 15195 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 15195 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '2.0mM; 0.01% TFA; 99.99% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '99.99% 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 Mr3e 'natural abundance' . . 1 $M_conotoxin_Mr3.4 . . 2.0 . . mM . . . . 15195 2 2 TFA 'natural abundance' . . . . . . 0.01 . . % . . . . 15195 2 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 15195 _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 3.0 . pH 15195 1 pressure 1 . atm 15195 1 temperature 294 . K 15195 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 15195 _Software.ID 1 _Software.Name xwinnmr _Software.Version 3.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Inc.' . . 15195 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 15195 1 stop_ save_ save_Topspin _Software.Sf_category software _Software.Sf_framecode Topspin _Software.Entry_ID 15195 _Software.ID 2 _Software.Name TOPSPIN _Software.Version 1.3B _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Inc.' . . 15195 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15195 2 stop_ save_ save_Sparky _Software.Sf_category software _Software.Sf_framecode Sparky _Software.Entry_ID 15195 _Software.ID 3 _Software.Name SPARKY _Software.Version 3.113 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Donald Kneller,Tack kuntz,Tom Forrin,Tom Goddard' . . 15195 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 15195 3 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 15195 _Software.ID 4 _Software.Name DYANA _Software.Version 1.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Peter Guntert,Christian Mumenthaler and Torsten Herrmann' . . 15195 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15195 4 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 15195 _Software.ID 5 _Software.Name AMBER _Software.Version 5.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Koll' . . 15195 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 15195 5 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 15195 _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_500 _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode 500 _NMR_spectrometer_list.Entry_ID 15195 _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 . . . 15195 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 15195 _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 NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15195 1 2 '2D TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15195 1 3 DQF-COSY no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15195 1 4 '2D NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15195 1 5 '2D TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15195 1 6 DQF-COSY no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15195 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 15195 _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 0.251449528 . . . . . . . . . 15195 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 15195 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 15195 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 15195 _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 NOESY' . . . 15195 1 2 '2D TOCSY' . . . 15195 1 3 DQF-COSY . . . 15195 1 4 '2D NOESY' . . . 15195 1 5 '2D TOCSY' . . . 15195 1 6 DQF-COSY . . . 15195 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 VAL H H 1 8.793 0.000 . . . . . . 1 VAL H . 15195 1 2 . 1 1 1 1 VAL HA H 1 3.876 0.000 . . . . . . 1 VAL HA . 15195 1 3 . 1 1 1 1 VAL HB H 1 2.248 0.001 . . . . . . 1 VAL HB . 15195 1 4 . 1 1 1 1 VAL HG11 H 1 1.030 0.000 . . . . . . 1 VAL HG1 . 15195 1 5 . 1 1 1 1 VAL HG12 H 1 1.030 0.000 . . . . . . 1 VAL HG1 . 15195 1 6 . 1 1 1 1 VAL HG13 H 1 1.030 0.000 . . . . . . 1 VAL HG1 . 15195 1 7 . 1 1 1 1 VAL HG21 H 1 1.060 0.001 . . . . . . 1 VAL HG2 . 15195 1 8 . 1 1 1 1 VAL HG22 H 1 1.060 0.001 . . . . . . 1 VAL HG2 . 15195 1 9 . 1 1 1 1 VAL HG23 H 1 1.060 0.001 . . . . . . 1 VAL HG2 . 15195 1 10 . 1 1 2 2 CYS H H 1 8.793 0.008 . . . . . . 2 CYS H . 15195 1 11 . 1 1 2 2 CYS HA H 1 4.911 0.002 . . . . . . 2 CYS HA . 15195 1 12 . 1 1 2 2 CYS HB2 H 1 2.717 0.000 . . . . . . 2 CYS HB2 . 15195 1 13 . 1 1 2 2 CYS HB3 H 1 2.506 0.006 . . . . . . 2 CYS HB3 . 15195 1 14 . 1 1 3 3 CYS H H 1 8.497 0.003 . . . . . . 3 CYS H . 15195 1 15 . 1 1 3 3 CYS HA H 1 4.489 0.002 . . . . . . 3 CYS HA . 15195 1 16 . 1 1 3 3 CYS HB2 H 1 3.708 0.000 . . . . . . 3 CYS HB2 . 15195 1 17 . 1 1 3 3 CYS HB3 H 1 3.460 0.000 . . . . . . 3 CYS HB3 . 15195 1 18 . 1 1 4 4 PRO HA H 1 4.595 0.001 . . . . . . 4 PRO HA . 15195 1 19 . 1 1 4 4 PRO HB2 H 1 2.305 0.001 . . . . . . 4 PRO HB2 . 15195 1 20 . 1 1 4 4 PRO HB3 H 1 2.029 0.000 . . . . . . 4 PRO HB3 . 15195 1 21 . 1 1 4 4 PRO HG2 H 1 2.11 0.001 . . . . . . 4 PRO HG2 . 15195 1 22 . 1 1 4 4 PRO HG3 H 1 1.81 0.002 . . . . . . 4 PRO HG3 . 15195 1 23 . 1 1 4 4 PRO HD2 H 1 3.610 0.000 . . . . . . 4 PRO HD2 . 15195 1 24 . 1 1 4 4 PRO HD3 H 1 3.766 0.000 . . . . . . 4 PRO HD3 . 15195 1 25 . 1 1 5 5 PHE H H 1 8.750 0.000 . . . . . . 5 PHE H . 15195 1 26 . 1 1 5 5 PHE HA H 1 4.200 0.001 . . . . . . 5 PHE HA . 15195 1 27 . 1 1 5 5 PHE HB2 H 1 2.974 0.001 . . . . . . 5 PHE HB2 . 15195 1 28 . 1 1 5 5 PHE HD1 H 1 7.262 0.002 . . . . . . 5 PHE HD1 . 15195 1 29 . 1 1 5 5 PHE HE1 H 1 7.310 0.000 . . . . . . 5 PHE HE1 . 15195 1 30 . 1 1 5 5 PHE HZ H 1 7.540 0.000 . . . . . . 5 PHE HZ . 15195 1 31 . 1 1 6 6 GLY H H 1 8.651 0.001 . . . . . . 6 GLY H . 15195 1 32 . 1 1 6 6 GLY HA2 H 1 3.534 0.001 . . . . . . 6 GLY HA2 . 15195 1 33 . 1 1 6 6 GLY HA3 H 1 4.020 0.000 . . . . . . 6 GLY HA3 . 15195 1 34 . 1 1 7 7 GLY H H 1 8.182 0.001 . . . . . . 7 GLY H . 15195 1 35 . 1 1 7 7 GLY HA2 H 1 3.294 0.007 . . . . . . 7 GLY HA2 . 15195 1 36 . 1 1 7 7 GLY HA3 H 1 4.564 0.003 . . . . . . 7 GLY HA3 . 15195 1 37 . 1 1 8 8 CYS H H 1 8.422 0.002 . . . . . . 8 CYS H . 15195 1 38 . 1 1 8 8 CYS HA H 1 4.702 0.001 . . . . . . 8 CYS HA . 15195 1 39 . 1 1 8 8 CYS HB2 H 1 3.046 0.000 . . . . . . 8 CYS HB2 . 15195 1 40 . 1 1 9 9 HIS H H 1 7.297 0.001 . . . . . . 9 HIS H . 15195 1 41 . 1 1 9 9 HIS HA H 1 4.890 0.002 . . . . . . 9 HIS HA . 15195 1 42 . 1 1 9 9 HIS HB2 H 1 3.516 0.001 . . . . . . 9 HIS HB2 . 15195 1 43 . 1 1 9 9 HIS HB3 H 1 3.253 0.001 . . . . . . 9 HIS HB3 . 15195 1 44 . 1 1 9 9 HIS HD2 H 1 7.290 0.003 . . . . . . 9 HIS HD2 . 15195 1 45 . 1 1 9 9 HIS HE1 H 1 7.540 0.000 . . . . . . 9 HIS HE1 . 15195 1 46 . 1 1 10 10 GLU H H 1 8.916 0.001 . . . . . . 10 GLU H . 15195 1 47 . 1 1 10 10 GLU HA H 1 4.140 0.005 . . . . . . 10 GLU HA . 15195 1 48 . 1 1 10 10 GLU HB2 H 1 2.543 0.006 . . . . . . 10 GLU HB2 . 15195 1 49 . 1 1 10 10 GLU HG2 H 1 2.124 0.003 . . . . . . 10 GLU HG2 . 15195 1 50 . 1 1 11 11 LEU H H 1 8.446 0.000 . . . . . . 11 LEU H . 15195 1 51 . 1 1 11 11 LEU HA H 1 4.082 0.005 . . . . . . 11 LEU HA . 15195 1 52 . 1 1 11 11 LEU HB2 H 1 1.995 0.000 . . . . . . 11 LEU HB2 . 15195 1 53 . 1 1 11 11 LEU HB3 H 1 1.707 0.000 . . . . . . 11 LEU HB3 . 15195 1 54 . 1 1 11 11 LEU HG H 1 1.598 0.001 . . . . . . 11 LEU HG . 15195 1 55 . 1 1 11 11 LEU HD11 H 1 0.940 0.002 . . . . . . 11 LEU HD1 . 15195 1 56 . 1 1 11 11 LEU HD12 H 1 0.940 0.002 . . . . . . 11 LEU HD1 . 15195 1 57 . 1 1 11 11 LEU HD13 H 1 0.940 0.002 . . . . . . 11 LEU HD1 . 15195 1 58 . 1 1 11 11 LEU HD21 H 1 0.890 0.002 . . . . . . 11 LEU HD2 . 15195 1 59 . 1 1 11 11 LEU HD22 H 1 0.890 0.002 . . . . . . 11 LEU HD2 . 15195 1 60 . 1 1 11 11 LEU HD23 H 1 0.890 0.002 . . . . . . 11 LEU HD2 . 15195 1 61 . 1 1 12 12 CYS H H 1 7.570 0.001 . . . . . . 12 CYS H . 15195 1 62 . 1 1 12 12 CYS HA H 1 4.452 0.001 . . . . . . 12 CYS HA . 15195 1 63 . 1 1 12 12 CYS HB2 H 1 3.221 0.000 . . . . . . 12 CYS HB2 . 15195 1 64 . 1 1 12 12 CYS HB3 H 1 3.172 0.000 . . . . . . 12 CYS HB3 . 15195 1 65 . 1 1 13 13 TYR H H 1 9.083 0.001 . . . . . . 13 TYR H . 15195 1 66 . 1 1 13 13 TYR HA H 1 4.324 0.001 . . . . . . 13 TYR HA . 15195 1 67 . 1 1 13 13 TYR HB2 H 1 3.228 0.006 . . . . . . 13 TYR HB2 . 15195 1 68 . 1 1 13 13 TYR HB3 H 1 3.037 0.000 . . . . . . 13 TYR HB3 . 15195 1 69 . 1 1 13 13 TYR HD1 H 1 7.168 0.002 . . . . . . 13 TYR HD1 . 15195 1 70 . 1 1 13 13 TYR HE1 H 1 6.874 0.000 . . . . . . 13 TYR HE1 . 15195 1 71 . 1 1 14 14 CYS H H 1 7.959 0.001 . . . . . . 14 CYS H . 15195 1 72 . 1 1 14 14 CYS HA H 1 4.640 0.001 . . . . . . 14 CYS HA . 15195 1 73 . 1 1 14 14 CYS HB2 H 1 3.782 0.001 . . . . . . 14 CYS HB2 . 15195 1 74 . 1 1 14 14 CYS HB3 H 1 3.163 0.005 . . . . . . 14 CYS HB3 . 15195 1 75 . 1 1 15 15 CYS H H 1 9.434 0.004 . . . . . . 15 CYS H . 15195 1 76 . 1 1 15 15 CYS HA H 1 5.069 0.002 . . . . . . 15 CYS HA . 15195 1 77 . 1 1 15 15 CYS HB2 H 1 3.414 0.000 . . . . . . 15 CYS HB2 . 15195 1 78 . 1 1 15 15 CYS HB3 H 1 3.017 0.000 . . . . . . 15 CYS HB3 . 15195 1 79 . 1 1 16 16 ASP H H 1 8.761 0.000 . . . . . . 16 ASP H . 15195 1 80 . 1 1 16 16 ASP HA H 1 4.479 0.002 . . . . . . 16 ASP HA . 15195 1 81 . 1 1 16 16 ASP HB2 H 1 2.692 0.001 . . . . . . 16 ASP HB2 . 15195 1 82 . 1 1 16 16 ASP HB3 H 1 2.519 0.006 . . . . . . 16 ASP HB3 . 15195 1 stop_ save_