data_50859 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50859 _Entry.Title ; Tim9 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-03-27 _Entry.Accession_date 2021-03-27 _Entry.Last_release_date 2021-03-29 _Entry.Original_release_date 2021-03-29 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 Katharina Weinhaupl . . . . 50859 2 Yong Wang . . . . 50859 3 Audrey Hessel . . . . 50859 4 Martha Brennich . . . . 50859 5 Kresten Lindorff-Larsen . . . . 50859 6 Paul Schanda . . . . 50859 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50859 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 67 50859 '15N chemical shifts' 28 50859 '1H chemical shifts' 28 50859 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 . . 2021-11-09 2021-03-27 update BMRB 'update entry citation' 50859 1 . . 2021-04-22 2021-03-27 original author 'original release' 50859 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50858 'TIM9, 10, 12 complex' 50859 BMRB 50860 'Tim9 reduced' 50859 BMRB 50861 'Tim10 oxidised' 50859 BMRB 50862 'Tim10 reduced' 50859 BMRB 50863 'Tim12 oxidised' 50859 BMRB 50864 'Tim12 reduced' 50859 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50859 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33974880 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Architecture and assembly dynamics of the essential mitochondrial chaperone complex TIM9*10*12 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full . _Citation.Journal_volume 29 _Citation.Journal_issue 9 _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 1065 _Citation.Page_last 1073 _Citation.Year 2021 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Katharina Weinhaupl . . . . 50859 1 2 Yong Wang . . . . 50859 1 3 Audrey Hessel . . . . 50859 1 4 Martha Brennich . . . . 50859 1 5 Kresten Lindorff-Larsen . . . . 50859 1 6 Paul Schanda . . . . 50859 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50859 _Assembly.ID 1 _Assembly.Name Tim9 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 Tim9 1 $entity_1 . . yes native no no . . . 50859 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_asym_ID_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_asym_ID_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 . 1 CYS 35 35 SG . 1 . 1 CYS 59 59 SG . . . . . . . . . . . . 50859 1 2 disulfide single . 1 . 1 CYS 39 39 SG . 1 . 1 CYS 55 55 SG . . . . . . . . . . . . 50859 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50859 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; MDALNSKEQQEFQKVVEQKQ MKDFMRLYSNLVERCFTDCV NDFTTSKLTNKEQTCIMKCS EKFLKHSERVGQRFQEQNAA LGQGLGR ; _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 87 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 . MET . 50859 1 2 . ASP . 50859 1 3 . ALA . 50859 1 4 . LEU . 50859 1 5 . ASN . 50859 1 6 . SER . 50859 1 7 . LYS . 50859 1 8 . GLU . 50859 1 9 . GLN . 50859 1 10 . GLN . 50859 1 11 . GLU . 50859 1 12 . PHE . 50859 1 13 . GLN . 50859 1 14 . LYS . 50859 1 15 . VAL . 50859 1 16 . VAL . 50859 1 17 . GLU . 50859 1 18 . GLN . 50859 1 19 . LYS . 50859 1 20 . GLN . 50859 1 21 . MET . 50859 1 22 . LYS . 50859 1 23 . ASP . 50859 1 24 . PHE . 50859 1 25 . MET . 50859 1 26 . ARG . 50859 1 27 . LEU . 50859 1 28 . TYR . 50859 1 29 . SER . 50859 1 30 . ASN . 50859 1 31 . LEU . 50859 1 32 . VAL . 50859 1 33 . GLU . 50859 1 34 . ARG . 50859 1 35 . CYS . 50859 1 36 . PHE . 50859 1 37 . THR . 50859 1 38 . ASP . 50859 1 39 . CYS . 50859 1 40 . VAL . 50859 1 41 . ASN . 50859 1 42 . ASP . 50859 1 43 . PHE . 50859 1 44 . THR . 50859 1 45 . THR . 50859 1 46 . SER . 50859 1 47 . LYS . 50859 1 48 . LEU . 50859 1 49 . THR . 50859 1 50 . ASN . 50859 1 51 . LYS . 50859 1 52 . GLU . 50859 1 53 . GLN . 50859 1 54 . THR . 50859 1 55 . CYS . 50859 1 56 . ILE . 50859 1 57 . MET . 50859 1 58 . LYS . 50859 1 59 . CYS . 50859 1 60 . SER . 50859 1 61 . GLU . 50859 1 62 . LYS . 50859 1 63 . PHE . 50859 1 64 . LEU . 50859 1 65 . LYS . 50859 1 66 . HIS . 50859 1 67 . SER . 50859 1 68 . GLU . 50859 1 69 . ARG . 50859 1 70 . VAL . 50859 1 71 . GLY . 50859 1 72 . GLN . 50859 1 73 . ARG . 50859 1 74 . PHE . 50859 1 75 . GLN . 50859 1 76 . GLU . 50859 1 77 . GLN . 50859 1 78 . ASN . 50859 1 79 . ALA . 50859 1 80 . ALA . 50859 1 81 . LEU . 50859 1 82 . GLY . 50859 1 83 . GLN . 50859 1 84 . GLY . 50859 1 85 . LEU . 50859 1 86 . GLY . 50859 1 87 . ARG . 50859 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 . MET 1 1 50859 1 . ASP 2 2 50859 1 . ALA 3 3 50859 1 . LEU 4 4 50859 1 . ASN 5 5 50859 1 . SER 6 6 50859 1 . LYS 7 7 50859 1 . GLU 8 8 50859 1 . GLN 9 9 50859 1 . GLN 10 10 50859 1 . GLU 11 11 50859 1 . PHE 12 12 50859 1 . GLN 13 13 50859 1 . LYS 14 14 50859 1 . VAL 15 15 50859 1 . VAL 16 16 50859 1 . GLU 17 17 50859 1 . GLN 18 18 50859 1 . LYS 19 19 50859 1 . GLN 20 20 50859 1 . MET 21 21 50859 1 . LYS 22 22 50859 1 . ASP 23 23 50859 1 . PHE 24 24 50859 1 . MET 25 25 50859 1 . ARG 26 26 50859 1 . LEU 27 27 50859 1 . TYR 28 28 50859 1 . SER 29 29 50859 1 . ASN 30 30 50859 1 . LEU 31 31 50859 1 . VAL 32 32 50859 1 . GLU 33 33 50859 1 . ARG 34 34 50859 1 . CYS 35 35 50859 1 . PHE 36 36 50859 1 . THR 37 37 50859 1 . ASP 38 38 50859 1 . CYS 39 39 50859 1 . VAL 40 40 50859 1 . ASN 41 41 50859 1 . ASP 42 42 50859 1 . PHE 43 43 50859 1 . THR 44 44 50859 1 . THR 45 45 50859 1 . SER 46 46 50859 1 . LYS 47 47 50859 1 . LEU 48 48 50859 1 . THR 49 49 50859 1 . ASN 50 50 50859 1 . LYS 51 51 50859 1 . GLU 52 52 50859 1 . GLN 53 53 50859 1 . THR 54 54 50859 1 . CYS 55 55 50859 1 . ILE 56 56 50859 1 . MET 57 57 50859 1 . LYS 58 58 50859 1 . CYS 59 59 50859 1 . SER 60 60 50859 1 . GLU 61 61 50859 1 . LYS 62 62 50859 1 . PHE 63 63 50859 1 . LEU 64 64 50859 1 . LYS 65 65 50859 1 . HIS 66 66 50859 1 . SER 67 67 50859 1 . GLU 68 68 50859 1 . ARG 69 69 50859 1 . VAL 70 70 50859 1 . GLY 71 71 50859 1 . GLN 72 72 50859 1 . ARG 73 73 50859 1 . PHE 74 74 50859 1 . GLN 75 75 50859 1 . GLU 76 76 50859 1 . GLN 77 77 50859 1 . ASN 78 78 50859 1 . ALA 79 79 50859 1 . ALA 80 80 50859 1 . LEU 81 81 50859 1 . GLY 82 82 50859 1 . GLN 83 83 50859 1 . GLY 84 84 50859 1 . LEU 85 85 50859 1 . GLY 86 86 50859 1 . ARG 87 87 50859 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50859 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 4932 organism . 'Saccharomyces cerevisiae' "baker's yeast" . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . . 50859 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50859 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pETDuet . . . 50859 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50859 _Sample.ID 1 _Sample.Name Tim9 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 Tim9 '[U-13C; U-15N]' . . 1 $entity_1 . . 0.4 . . mM . . . . 50859 1 2 MES 'natural abundance' . . . . . . 20 . . mM . . . . 50859 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 50859 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 50859 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Tim9 assignment' _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' 50 . mM 50859 1 pH 6.5 . pH 50859 1 pressure 1 . atm 50859 1 temperature 308 . K 50859 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50859 _Software.ID 1 _Software.Type . _Software.Name ANALYSIS _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50859 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50859 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50859 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50859 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance III' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50859 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50859 1 2 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50859 1 3 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50859 1 4 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50859 1 5 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50859 1 6 '3D HN(COCA)CB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50859 1 7 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50859 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 50859 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name Tim _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.7 internal direct . . . . . . 50859 1 H 1 water protons . . . . ppm 4.7 internal indirect 1 . . . . . 50859 1 N 15 water protons . . . . ppm 4.7 internal direct . . . . . . 50859 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50859 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Tim9 _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 $chem_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-15N HSQC' . . . 50859 1 2 '3D HNCO' . . . 50859 1 3 '3D HN(CA)CO' . . . 50859 1 4 '3D HNCA' . . . 50859 1 5 '3D HN(CO)CA' . . . 50859 1 6 '3D HN(COCA)CB' . . . 50859 1 7 '3D HNCACB' . . . 50859 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50859 1 2 $software_2 . . 50859 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 3 3 ALA H H 1 8.386 . . . . . . . . 3 A HN . 50859 1 2 . 1 . 1 3 3 ALA C C 13 177.724 . . . . . . . . 3 A C . 50859 1 3 . 1 . 1 3 3 ALA CA C 13 52.237 . . . . . . . . 3 A CA . 50859 1 4 . 1 . 1 3 3 ALA CB C 13 18.355 . . . . . . . . 3 A CB . 50859 1 5 . 1 . 1 3 3 ALA N N 15 124.280 . . . . . . . . 3 A N . 50859 1 6 . 1 . 1 4 4 LEU H H 1 8.212 . . . . . . . . 4 L HN . 50859 1 7 . 1 . 1 4 4 LEU C C 13 177.397 . . . . . . . . 4 L C . 50859 1 8 . 1 . 1 4 4 LEU CA C 13 54.987 . . . . . . . . 4 L CA . 50859 1 9 . 1 . 1 4 4 LEU CB C 13 41.214 . . . . . . . . 4 L CB . 50859 1 10 . 1 . 1 4 4 LEU N N 15 120.472 . . . . . . . . 4 L N . 50859 1 11 . 1 . 1 5 5 ASN H H 1 8.360 . . . . . . . . 5 N HN . 50859 1 12 . 1 . 1 5 5 ASN C C 13 175.384 . . . . . . . . 5 N C . 50859 1 13 . 1 . 1 5 5 ASN CA C 13 52.850 . . . . . . . . 5 N CA . 50859 1 14 . 1 . 1 5 5 ASN N N 15 118.826 . . . . . . . . 5 N N . 50859 1 15 . 1 . 1 6 6 SER H H 1 8.225 . . . . . . . . 6 S HN . 50859 1 16 . 1 . 1 6 6 SER C C 13 175.231 . . . . . . . . 6 S C . 50859 1 17 . 1 . 1 6 6 SER CA C 13 58.692 . . . . . . . . 6 S CA . 50859 1 18 . 1 . 1 6 6 SER CB C 13 63.073 . . . . . . . . 6 S CB . 50859 1 19 . 1 . 1 6 6 SER N N 15 115.784 . . . . . . . . 6 S N . 50859 1 20 . 1 . 1 7 7 LYS H H 1 8.326 . . . . . . . . 7 K HN . 50859 1 21 . 1 . 1 7 7 LYS C C 13 177.494 . . . . . . . . 7 K C . 50859 1 22 . 1 . 1 7 7 LYS CA C 13 57.098 . . . . . . . . 7 K CA . 50859 1 23 . 1 . 1 7 7 LYS CB C 13 31.604 . . . . . . . . 7 K CB . 50859 1 24 . 1 . 1 7 7 LYS N N 15 122.859 . . . . . . . . 7 K N . 50859 1 25 . 1 . 1 8 8 GLU H H 1 8.356 . . . . . . . . 8 E HN . 50859 1 26 . 1 . 1 8 8 GLU C C 13 177.546 . . . . . . . . 8 E C . 50859 1 27 . 1 . 1 8 8 GLU CA C 13 57.327 . . . . . . . . 8 E CA . 50859 1 28 . 1 . 1 8 8 GLU CB C 13 28.976 . . . . . . . . 8 E CB . 50859 1 29 . 1 . 1 8 8 GLU N N 15 120.062 . . . . . . . . 8 E N . 50859 1 30 . 1 . 1 9 9 GLN H H 1 8.231 . . . . . . . . 9 Q HN . 50859 1 31 . 1 . 1 9 9 GLN C C 13 177.528 . . . . . . . . 9 Q C . 50859 1 32 . 1 . 1 9 9 GLN N N 15 120.100 . . . . . . . . 9 Q N . 50859 1 33 . 1 . 1 10 10 GLN H H 1 8.225 . . . . . . . . 10 Q HN . 50859 1 34 . 1 . 1 10 10 GLN C C 13 177.132 . . . . . . . . 10 Q C . 50859 1 35 . 1 . 1 10 10 GLN CA C 13 56.733 . . . . . . . . 10 Q CA . 50859 1 36 . 1 . 1 10 10 GLN CB C 13 28.455 . . . . . . . . 10 Q CB . 50859 1 37 . 1 . 1 10 10 GLN N N 15 120.027 . . . . . . . . 10 Q N . 50859 1 38 . 1 . 1 11 11 GLU H H 1 8.302 . . . . . . . . 11 E HN . 50859 1 39 . 1 . 1 11 11 GLU C C 13 177.359 . . . . . . . . 11 E C . 50859 1 40 . 1 . 1 11 11 GLU N N 15 120.615 . . . . . . . . 11 E N . 50859 1 41 . 1 . 1 12 12 PHE H H 1 8.150 . . . . . . . . 12 F HN . 50859 1 42 . 1 . 1 12 12 PHE C C 13 176.433 . . . . . . . . 12 F C . 50859 1 43 . 1 . 1 12 12 PHE CA C 13 58.545 . . . . . . . . 12 F CA . 50859 1 44 . 1 . 1 12 12 PHE N N 15 120.218 . . . . . . . . 12 F N . 50859 1 45 . 1 . 1 69 69 ARG H H 1 8.147 . . . . . . . . 69 R HN . 50859 1 46 . 1 . 1 69 69 ARG C C 13 176.587 . . . . . . . . 69 R C . 50859 1 47 . 1 . 1 69 69 ARG N N 15 120.554 . . . . . . . . 69 R N . 50859 1 48 . 1 . 1 70 70 VAL H H 1 7.964 . . . . . . . . 70 V HN . 50859 1 49 . 1 . 1 70 70 VAL C C 13 176.740 . . . . . . . . 70 V C . 50859 1 50 . 1 . 1 70 70 VAL CA C 13 62.350 . . . . . . . . 70 V CA . 50859 1 51 . 1 . 1 70 70 VAL CB C 13 31.731 . . . . . . . . 70 V CB . 50859 1 52 . 1 . 1 70 70 VAL N N 15 119.866 . . . . . . . . 70 V N . 50859 1 53 . 1 . 1 71 71 GLY H H 1 8.365 . . . . . . . . 71 G HN . 50859 1 54 . 1 . 1 71 71 GLY C C 13 174.258 . . . . . . . . 71 G C . 50859 1 55 . 1 . 1 71 71 GLY CA C 13 45.006 . . . . . . . . 71 G CA . 50859 1 56 . 1 . 1 71 71 GLY N N 15 111.213 . . . . . . . . 71 G N . 50859 1 57 . 1 . 1 72 72 GLN H H 1 8.107 . . . . . . . . 72 Q HN . 50859 1 58 . 1 . 1 72 72 GLN C C 13 176.088 . . . . . . . . 72 Q C . 50859 1 59 . 1 . 1 72 72 GLN CA C 13 55.845 . . . . . . . . 72 Q CA . 50859 1 60 . 1 . 1 72 72 GLN CB C 13 28.786 . . . . . . . . 72 Q CB . 50859 1 61 . 1 . 1 72 72 GLN N N 15 119.778 . . . . . . . . 72 Q N . 50859 1 62 . 1 . 1 73 73 ARG H H 1 8.250 . . . . . . . . 73 R HN . 50859 1 63 . 1 . 1 73 73 ARG C C 13 176.213 . . . . . . . . 73 R C . 50859 1 64 . 1 . 1 73 73 ARG N N 15 121.078 . . . . . . . . 73 R N . 50859 1 65 . 1 . 1 75 75 GLN H H 1 8.200 . . . . . . . . 75 Q HN . 50859 1 66 . 1 . 1 75 75 GLN C C 13 175.843 . . . . . . . . 75 Q C . 50859 1 67 . 1 . 1 75 75 GLN CA C 13 55.747 . . . . . . . . 75 Q CA . 50859 1 68 . 1 . 1 75 75 GLN N N 15 121.077 . . . . . . . . 75 Q N . 50859 1 69 . 1 . 1 76 76 GLU H H 1 8.351 . . . . . . . . 76 E HN . 50859 1 70 . 1 . 1 76 76 GLU C C 13 176.791 . . . . . . . . 76 E C . 50859 1 71 . 1 . 1 76 76 GLU CA C 13 56.482 . . . . . . . . 76 E CA . 50859 1 72 . 1 . 1 76 76 GLU CB C 13 29.143 . . . . . . . . 76 E CB . 50859 1 73 . 1 . 1 76 76 GLU N N 15 121.714 . . . . . . . . 76 E N . 50859 1 74 . 1 . 1 77 77 GLN H H 1 8.366 . . . . . . . . 77 Q HN . 50859 1 75 . 1 . 1 77 77 GLN C C 13 175.938 . . . . . . . . 77 Q C . 50859 1 76 . 1 . 1 77 77 GLN CA C 13 55.914 . . . . . . . . 77 Q CA . 50859 1 77 . 1 . 1 77 77 GLN CB C 13 28.587 . . . . . . . . 77 Q CB . 50859 1 78 . 1 . 1 77 77 GLN N N 15 120.616 . . . . . . . . 77 Q N . 50859 1 79 . 1 . 1 78 78 ASN H H 1 8.360 . . . . . . . . 78 N HN . 50859 1 80 . 1 . 1 78 78 ASN C C 13 175.256 . . . . . . . . 78 N C . 50859 1 81 . 1 . 1 78 78 ASN CA C 13 53.039 . . . . . . . . 78 N CA . 50859 1 82 . 1 . 1 78 78 ASN CB C 13 38.209 . . . . . . . . 78 N CB . 50859 1 83 . 1 . 1 78 78 ASN N N 15 119.237 . . . . . . . . 78 N N . 50859 1 84 . 1 . 1 79 79 ALA H H 1 8.201 . . . . . . . . 79 A HN . 50859 1 85 . 1 . 1 79 79 ALA C C 13 177.696 . . . . . . . . 79 A C . 50859 1 86 . 1 . 1 79 79 ALA CA C 13 52.689 . . . . . . . . 79 A CA . 50859 1 87 . 1 . 1 79 79 ALA CB C 13 18.115 . . . . . . . . 79 A CB . 50859 1 88 . 1 . 1 79 79 ALA N N 15 124.352 . . . . . . . . 79 A N . 50859 1 89 . 1 . 1 80 80 ALA H H 1 8.115 . . . . . . . . 80 A HN . 50859 1 90 . 1 . 1 80 80 ALA C C 13 177.912 . . . . . . . . 80 A C . 50859 1 91 . 1 . 1 80 80 ALA CA C 13 52.302 . . . . . . . . 80 A CA . 50859 1 92 . 1 . 1 80 80 ALA N N 15 121.914 . . . . . . . . 80 A N . 50859 1 93 . 1 . 1 81 81 LEU H H 1 7.949 . . . . . . . . 81 L HN . 50859 1 94 . 1 . 1 81 81 LEU C C 13 177.947 . . . . . . . . 81 L C . 50859 1 95 . 1 . 1 81 81 LEU CA C 13 54.976 . . . . . . . . 81 L CA . 50859 1 96 . 1 . 1 81 81 LEU CB C 13 41.265 . . . . . . . . 81 L CB . 50859 1 97 . 1 . 1 81 81 LEU N N 15 120.063 . . . . . . . . 81 L N . 50859 1 98 . 1 . 1 82 82 GLY H H 1 8.255 . . . . . . . . 82 G HN . 50859 1 99 . 1 . 1 82 82 GLY C C 13 174.297 . . . . . . . . 82 G C . 50859 1 100 . 1 . 1 82 82 GLY CA C 13 45.100 . . . . . . . . 82 G CA . 50859 1 101 . 1 . 1 82 82 GLY N N 15 108.675 . . . . . . . . 82 G N . 50859 1 102 . 1 . 1 83 83 GLN H H 1 8.168 . . . . . . . . 83 Q HN . 50859 1 103 . 1 . 1 83 83 GLN C C 13 176.509 . . . . . . . . 83 Q C . 50859 1 104 . 1 . 1 83 83 GLN CA C 13 55.484 . . . . . . . . 83 Q CA . 50859 1 105 . 1 . 1 83 83 GLN CB C 13 28.638 . . . . . . . . 83 Q CB . 50859 1 106 . 1 . 1 83 83 GLN N N 15 119.365 . . . . . . . . 83 Q N . 50859 1 107 . 1 . 1 84 84 GLY H H 1 8.408 . . . . . . . . 84 G HN . 50859 1 108 . 1 . 1 84 84 GLY C C 13 174.141 . . . . . . . . 84 G C . 50859 1 109 . 1 . 1 84 84 GLY CA C 13 45.03 . . . . . . . . 84 G CA . 50859 1 110 . 1 . 1 84 84 GLY N N 15 109.441 . . . . . . . . 84 G N . 50859 1 111 . 1 . 1 85 85 LEU H H 1 8.097 . . . . . . . . 85 L HN . 50859 1 112 . 1 . 1 85 85 LEU C C 13 177.943 . . . . . . . . 85 L C . 50859 1 113 . 1 . 1 85 85 LEU CA C 13 54.906 . . . . . . . . 85 L CA . 50859 1 114 . 1 . 1 85 85 LEU CB C 13 41.410 . . . . . . . . 85 L CB . 50859 1 115 . 1 . 1 85 85 LEU N N 15 121.054 . . . . . . . . 85 L N . 50859 1 116 . 1 . 1 86 86 GLY H H 1 8.421 . . . . . . . . 86 G HN . 50859 1 117 . 1 . 1 86 86 GLY C C 13 173.239 . . . . . . . . 86 G C . 50859 1 118 . 1 . 1 86 86 GLY CA C 13 45.075 . . . . . . . . 86 G CA . 50859 1 119 . 1 . 1 86 86 GLY N N 15 109.461 . . . . . . . . 86 G N . 50859 1 120 . 1 . 1 87 87 ARG H H 1 7.693 . . . . . . . . 87 R HN . 50859 1 121 . 1 . 1 87 87 ARG C C 13 180.926 . . . . . . . . 87 R C . 50859 1 122 . 1 . 1 87 87 ARG CA C 13 56.755 . . . . . . . . 87 R CA . 50859 1 123 . 1 . 1 87 87 ARG N N 15 125.078 . . . . . . . . 87 R N . 50859 1 stop_ save_