data_50169 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50169 _Entry.Title ; DnaJB1 J-domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-01-26 _Entry.Accession_date 2020-01-26 _Entry.Last_release_date 2020-01-27 _Entry.Original_release_date 2020-01-27 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.1.31 _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 'H(N), N(H), CA, CB, CO chemical shifts of DnaJB1 J-domain' _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 Rina Rosenzweig . . . . 50169 2 Meital Abayev-Avraham . . . . 50169 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Weizmann Institute' . 50169 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50169 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 66 50169 '1H chemical shifts' 66 50169 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 3 . . 2021-07-13 2020-01-26 update BMRB 'update entry citation' 50169 2 . . 2020-11-17 2020-01-26 update author 'update entry citation' 50169 1 . . 2020-11-11 2020-01-26 original author 'original release' 50169 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50167 'DnaJB1 J-domain+G/F rich region' 50169 BMRB 50168 'J-domain region of DnaJA2' 50169 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50169 _Citation.ID 1 _Citation.Name 'Hsp40s employ class-specific regulation to drive Hsp70 functional diversity' _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33177718 _Citation.DOI 10.1038/s41586-020-2906-4 _Citation.Full_citation . _Citation.Title ; Hsp40s employ class-specific regulation to drive Hsp70 functional diversity ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Nature _Citation.Journal_name_full . _Citation.Journal_volume 587 _Citation.Journal_issue 7834 _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 489 _Citation.Page_last 494 _Citation.Year 2020 _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 Ofrah Faust . . . . 50169 1 2 Meital Abayev-Avraham . . . . 50169 1 3 Anne Wentink . . . . 50169 1 4 Michael Maurer . . . . 50169 1 5 Nadinath Nillegoda . B. . . 50169 1 6 Nir London . . . . 50169 1 7 Bernd Bukau . . . . 50169 1 8 Rina Rosenzweig . . . . 50169 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Hsp40, Hsp70, DnaJB1, Chaperone' 50169 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50169 _Assembly.ID 1 _Assembly.Name 'DnaJB1 J-domain' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 8338 _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 'DnaJB1 J-domain' 1 $entity_1_J-domain_of_DnaJB1 . . yes native no no . . . 50169 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1_J-domain_of_DnaJB1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1_J-domain_of_DnaJB1 _Entity.Entry_ID 50169 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'J-domain of DnaJB1' _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 ; GKDYYQTLGLARGASDEEIK RAYRRQALRYHPDKNKEPGA EEKFKEIAEAYDVLSDPRKR EIFDRYGEEGL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 2-72 _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 71 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _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_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Heat Shock Protein from the J-domain family (Hsp40). Chaperone' 50169 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 . GLY . 50169 1 2 . LYS . 50169 1 3 . ASP . 50169 1 4 . TYR . 50169 1 5 . TYR . 50169 1 6 . GLN . 50169 1 7 . THR . 50169 1 8 . LEU . 50169 1 9 . GLY . 50169 1 10 . LEU . 50169 1 11 . ALA . 50169 1 12 . ARG . 50169 1 13 . GLY . 50169 1 14 . ALA . 50169 1 15 . SER . 50169 1 16 . ASP . 50169 1 17 . GLU . 50169 1 18 . GLU . 50169 1 19 . ILE . 50169 1 20 . LYS . 50169 1 21 . ARG . 50169 1 22 . ALA . 50169 1 23 . TYR . 50169 1 24 . ARG . 50169 1 25 . ARG . 50169 1 26 . GLN . 50169 1 27 . ALA . 50169 1 28 . LEU . 50169 1 29 . ARG . 50169 1 30 . TYR . 50169 1 31 . HIS . 50169 1 32 . PRO . 50169 1 33 . ASP . 50169 1 34 . LYS . 50169 1 35 . ASN . 50169 1 36 . LYS . 50169 1 37 . GLU . 50169 1 38 . PRO . 50169 1 39 . GLY . 50169 1 40 . ALA . 50169 1 41 . GLU . 50169 1 42 . GLU . 50169 1 43 . LYS . 50169 1 44 . PHE . 50169 1 45 . LYS . 50169 1 46 . GLU . 50169 1 47 . ILE . 50169 1 48 . ALA . 50169 1 49 . GLU . 50169 1 50 . ALA . 50169 1 51 . TYR . 50169 1 52 . ASP . 50169 1 53 . VAL . 50169 1 54 . LEU . 50169 1 55 . SER . 50169 1 56 . ASP . 50169 1 57 . PRO . 50169 1 58 . ARG . 50169 1 59 . LYS . 50169 1 60 . ARG . 50169 1 61 . GLU . 50169 1 62 . ILE . 50169 1 63 . PHE . 50169 1 64 . ASP . 50169 1 65 . ARG . 50169 1 66 . TYR . 50169 1 67 . GLY . 50169 1 68 . GLU . 50169 1 69 . GLU . 50169 1 70 . GLY . 50169 1 71 . LEU . 50169 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 50169 1 . LYS 2 2 50169 1 . ASP 3 3 50169 1 . TYR 4 4 50169 1 . TYR 5 5 50169 1 . GLN 6 6 50169 1 . THR 7 7 50169 1 . LEU 8 8 50169 1 . GLY 9 9 50169 1 . LEU 10 10 50169 1 . ALA 11 11 50169 1 . ARG 12 12 50169 1 . GLY 13 13 50169 1 . ALA 14 14 50169 1 . SER 15 15 50169 1 . ASP 16 16 50169 1 . GLU 17 17 50169 1 . GLU 18 18 50169 1 . ILE 19 19 50169 1 . LYS 20 20 50169 1 . ARG 21 21 50169 1 . ALA 22 22 50169 1 . TYR 23 23 50169 1 . ARG 24 24 50169 1 . ARG 25 25 50169 1 . GLN 26 26 50169 1 . ALA 27 27 50169 1 . LEU 28 28 50169 1 . ARG 29 29 50169 1 . TYR 30 30 50169 1 . HIS 31 31 50169 1 . PRO 32 32 50169 1 . ASP 33 33 50169 1 . LYS 34 34 50169 1 . ASN 35 35 50169 1 . LYS 36 36 50169 1 . GLU 37 37 50169 1 . PRO 38 38 50169 1 . GLY 39 39 50169 1 . ALA 40 40 50169 1 . GLU 41 41 50169 1 . GLU 42 42 50169 1 . LYS 43 43 50169 1 . PHE 44 44 50169 1 . LYS 45 45 50169 1 . GLU 46 46 50169 1 . ILE 47 47 50169 1 . ALA 48 48 50169 1 . GLU 49 49 50169 1 . ALA 50 50 50169 1 . TYR 51 51 50169 1 . ASP 52 52 50169 1 . VAL 53 53 50169 1 . LEU 54 54 50169 1 . SER 55 55 50169 1 . ASP 56 56 50169 1 . PRO 57 57 50169 1 . ARG 58 58 50169 1 . LYS 59 59 50169 1 . ARG 60 60 50169 1 . GLU 61 61 50169 1 . ILE 62 62 50169 1 . PHE 63 63 50169 1 . ASP 64 64 50169 1 . ARG 65 65 50169 1 . TYR 66 66 50169 1 . GLY 67 67 50169 1 . GLU 68 68 50169 1 . GLU 69 69 50169 1 . GLY 70 70 50169 1 . LEU 71 71 50169 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 50169 _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_J-domain_of_DnaJB1 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 50169 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 50169 _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_J-domain_of_DnaJB1 . 'recombinant technology' 'Escherichia coli' . . . . . . . . plasmid . . pPET29b . . . 50169 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50169 _Sample.ID 1 _Sample.Name Sample_1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '2mM 15N, 13C-DnaJB1 J-domain, in 50mM HEPES buffer pH 7.5' _Sample.Aggregate_sample_number 1 _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 DnaJB1 '[U-15N; U-13C]' . . 1 $entity_1_J-domain_of_DnaJB1 . . 2 . . mM . . . . 50169 1 2 HEPES 'natural abundance' . . . . . . 50 . . mM . . . . 50169 1 3 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 50169 1 4 'sodium azide' 'natural abundance' . . . . . . 0.03 . . % . . . . 50169 1 5 D2O [U-2H] . . . . . . 10 . . % . . . . 50169 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 50169 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Condition 1' _Sample_condition_list.Details 'Hepes buffer' 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 50169 1 pH 7.5 . pH 50169 1 pressure 1 . atm 50169 1 temperature 298 . K 50169 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1_TOPSPIN _Software.Sf_category software _Software.Sf_framecode software_1_TOPSPIN _Software.Entry_ID 50169 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.0.6 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 50169 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50169 1 processing . 50169 1 stop_ save_ save_software_2_CcpNMR _Software.Sf_category software _Software.Sf_framecode software_2_CcpNMR _Software.Entry_ID 50169 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 50169 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 50169 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_2_14.1T _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2_14.1T _NMR_spectrometer.Entry_ID 50169 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 14.1T _NMR_spectrometer.Details '600 MHz Bruker spectrometers.' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 50169 _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 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_2_14.1T . . . . . . . . . . . . . . . . . 50169 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_2_14.1T . . . . . . . . . . . . . . . . . 50169 1 3 '3D HCACO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_2_14.1T . . . . . . . . . . . . . . . . . 50169 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1_Reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1_Reference_1 _Chem_shift_reference.Entry_ID 50169 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name Reference_1 _Chem_shift_reference.Details '1H(N), 15N(H), 13C: CO,CA, CB' 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 DSS 'methyl carbons' . . . . ppm 2.71 internal direct 1 . . . . . 50169 1 H 1 DSS 'methyl protons' . . . . ppm 0.08 internal direct 1 . . . . . 50169 1 N 15 na nitrogen . . . . ppm 0 external indirect 1 . . . . . 50169 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_B1JD_BMRB _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1_B1JD_BMRB _Assigned_chem_shift_list.Entry_ID 50169 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name B1JD_BMRB _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_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 '3D HNCACB' . . . 50169 1 2 '3D CBCA(CO)NH' . . . 50169 1 3 '3D HCACO' . . . 50169 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 2 2 LYS H H 1 8.032 0.000 . 1 . . . . . 2 LYS H . 50169 1 2 . 1 . 1 2 2 LYS N N 15 120.794 0.000 . 1 . . . . . 2 LYS N . 50169 1 3 . 1 . 1 3 3 ASP H H 1 8.313 0.000 . 1 . . . . . 3 ASP H . 50169 1 4 . 1 . 1 3 3 ASP N N 15 120.650 0.000 . 1 . . . . . 3 ASP N . 50169 1 5 . 1 . 1 4 4 TYR H H 1 6.250 0.000 . 1 . . . . . 4 TYR H . 50169 1 6 . 1 . 1 4 4 TYR N N 15 121.655 0.000 . 1 . . . . . 4 TYR N . 50169 1 7 . 1 . 1 5 5 TYR H H 1 7.762 0.000 . 1 . . . . . 5 TYR H . 50169 1 8 . 1 . 1 5 5 TYR N N 15 114.278 0.000 . 1 . . . . . 5 TYR N . 50169 1 9 . 1 . 1 6 6 GLN H H 1 7.816 0.000 . 1 . . . . . 6 GLN H . 50169 1 10 . 1 . 1 6 6 GLN N N 15 121.016 0.000 . 1 . . . . . 6 GLN N . 50169 1 11 . 1 . 1 7 7 THR H H 1 8.169 0.000 . 1 . . . . . 7 THR H . 50169 1 12 . 1 . 1 7 7 THR N N 15 118.049 0.000 . 1 . . . . . 7 THR N . 50169 1 13 . 1 . 1 8 8 LEU H H 1 6.962 0.000 . 1 . . . . . 8 LEU H . 50169 1 14 . 1 . 1 8 8 LEU N N 15 115.868 0.000 . 1 . . . . . 8 LEU N . 50169 1 15 . 1 . 1 9 9 GLY H H 1 7.962 0.000 . 1 . . . . . 9 GLY H . 50169 1 16 . 1 . 1 9 9 GLY N N 15 109.197 0.000 . 1 . . . . . 9 GLY N . 50169 1 17 . 1 . 1 10 10 LEU H H 1 8.044 0.000 . 1 . . . . . 10 LEU H . 50169 1 18 . 1 . 1 10 10 LEU N N 15 119.587 0.000 . 1 . . . . . 10 LEU N . 50169 1 19 . 1 . 1 11 11 ALA H H 1 8.036 0.000 . 1 . . . . . 11 ALA H . 50169 1 20 . 1 . 1 11 11 ALA N N 15 122.143 0.000 . 1 . . . . . 11 ALA N . 50169 1 21 . 1 . 1 12 12 ARG H H 1 7.914 0.007 . 1 . . . . . 12 ARG H . 50169 1 22 . 1 . 1 12 12 ARG N N 15 118.082 0.000 . 1 . . . . . 12 ARG N . 50169 1 23 . 1 . 1 13 13 GLY H H 1 7.570 0.000 . 1 . . . . . 13 GLY H . 50169 1 24 . 1 . 1 13 13 GLY N N 15 109.045 0.000 . 1 . . . . . 13 GLY N . 50169 1 25 . 1 . 1 14 14 ALA H H 1 7.130 0.000 . 1 . . . . . 14 ALA H . 50169 1 26 . 1 . 1 14 14 ALA N N 15 122.031 0.000 . 1 . . . . . 14 ALA N . 50169 1 27 . 1 . 1 15 15 SER H H 1 8.921 0.000 . 1 . . . . . 15 SER H . 50169 1 28 . 1 . 1 15 15 SER N N 15 118.247 0.000 . 1 . . . . . 15 SER N . 50169 1 29 . 1 . 1 16 16 ASP H H 1 8.816 0.000 . 1 . . . . . 16 ASP H . 50169 1 30 . 1 . 1 16 16 ASP N N 15 120.180 0.000 . 1 . . . . . 16 ASP N . 50169 1 31 . 1 . 1 17 17 GLU H H 1 8.557 0.000 . 1 . . . . . 17 GLU H . 50169 1 32 . 1 . 1 17 17 GLU N N 15 119.156 0.000 . 1 . . . . . 17 GLU N . 50169 1 33 . 1 . 1 18 18 GLU H H 1 7.850 0.000 . 1 . . . . . 18 GLU H . 50169 1 34 . 1 . 1 18 18 GLU N N 15 120.610 0.000 . 1 . . . . . 18 GLU N . 50169 1 35 . 1 . 1 19 19 ILE H H 1 8.411 0.000 . 1 . . . . . 19 ILE H . 50169 1 36 . 1 . 1 19 19 ILE N N 15 121.915 0.000 . 1 . . . . . 19 ILE N . 50169 1 37 . 1 . 1 20 20 LYS H H 1 7.918 0.000 . 1 . . . . . 20 LYS H . 50169 1 38 . 1 . 1 20 20 LYS N N 15 119.285 0.000 . 1 . . . . . 20 LYS N . 50169 1 39 . 1 . 1 21 21 ARG H H 1 8.155 0.000 . 1 . . . . . 21 ARG H . 50169 1 40 . 1 . 1 21 21 ARG N N 15 118.337 0.000 . 1 . . . . . 21 ARG N . 50169 1 41 . 1 . 1 22 22 ALA H H 1 8.355 0.000 . 1 . . . . . 22 ALA H . 50169 1 42 . 1 . 1 22 22 ALA N N 15 122.659 0.000 . 1 . . . . . 22 ALA N . 50169 1 43 . 1 . 1 23 23 TYR H H 1 8.431 0.000 . 1 . . . . . 23 TYR H . 50169 1 44 . 1 . 1 23 23 TYR N N 15 117.742 0.000 . 1 . . . . . 23 TYR N . 50169 1 45 . 1 . 1 24 24 ARG H H 1 7.819 0.000 . 1 . . . . . 24 ARG H . 50169 1 46 . 1 . 1 24 24 ARG N N 15 117.036 0.000 . 1 . . . . . 24 ARG N . 50169 1 47 . 1 . 1 25 25 ARG H H 1 7.686 0.000 . 1 . . . . . 25 ARG H . 50169 1 48 . 1 . 1 25 25 ARG N N 15 117.028 0.000 . 1 . . . . . 25 ARG N . 50169 1 49 . 1 . 1 26 26 GLN H H 1 8.423 0.000 . 1 . . . . . 26 GLN H . 50169 1 50 . 1 . 1 26 26 GLN N N 15 118.372 0.000 . 1 . . . . . 26 GLN N . 50169 1 51 . 1 . 1 27 27 ALA H H 1 8.962 0.000 . 1 . . . . . 27 ALA H . 50169 1 52 . 1 . 1 27 27 ALA N N 15 121.952 0.000 . 1 . . . . . 27 ALA N . 50169 1 53 . 1 . 1 28 28 LEU H H 1 7.177 0.000 . 1 . . . . . 28 LEU H . 50169 1 54 . 1 . 1 28 28 LEU N N 15 115.252 0.000 . 1 . . . . . 28 LEU N . 50169 1 55 . 1 . 1 29 29 ARG H H 1 7.162 0.000 . 1 . . . . . 29 ARG H . 50169 1 56 . 1 . 1 29 29 ARG N N 15 116.659 0.000 . 1 . . . . . 29 ARG N . 50169 1 57 . 1 . 1 30 30 TYR H H 1 7.545 0.000 . 1 . . . . . 30 TYR H . 50169 1 58 . 1 . 1 30 30 TYR N N 15 113.874 0.000 . 1 . . . . . 30 TYR N . 50169 1 59 . 1 . 1 31 31 HIS H H 1 7.418 0.000 . 1 . . . . . 31 HIS H . 50169 1 60 . 1 . 1 31 31 HIS N N 15 122.269 0.000 . 1 . . . . . 31 HIS N . 50169 1 61 . 1 . 1 33 33 ASP H H 1 10.451 0.000 . 1 . . . . . 33 ASP H . 50169 1 62 . 1 . 1 33 33 ASP N N 15 120.313 0.000 . 1 . . . . . 33 ASP N . 50169 1 63 . 1 . 1 34 34 LYS H H 1 7.948 0.000 . 1 . . . . . 34 LYS H . 50169 1 64 . 1 . 1 34 34 LYS N N 15 116.904 0.000 . 1 . . . . . 34 LYS N . 50169 1 65 . 1 . 1 35 35 ASN H H 1 8.185 0.000 . 1 . . . . . 35 ASN H . 50169 1 66 . 1 . 1 35 35 ASN N N 15 119.625 0.000 . 1 . . . . . 35 ASN N . 50169 1 67 . 1 . 1 36 36 LYS H H 1 8.569 0.000 . 1 . . . . . 36 LYS H . 50169 1 68 . 1 . 1 36 36 LYS N N 15 122.360 0.000 . 1 . . . . . 36 LYS N . 50169 1 69 . 1 . 1 37 37 GLU H H 1 8.439 0.000 . 1 . . . . . 37 GLU H . 50169 1 70 . 1 . 1 37 37 GLU N N 15 122.856 0.000 . 1 . . . . . 37 GLU N . 50169 1 71 . 1 . 1 39 39 GLY H H 1 8.932 0.000 . 1 . . . . . 39 GLY H . 50169 1 72 . 1 . 1 39 39 GLY N N 15 112.317 0.000 . 1 . . . . . 39 GLY N . 50169 1 73 . 1 . 1 40 40 ALA H H 1 7.893 0.000 . 1 . . . . . 40 ALA H . 50169 1 74 . 1 . 1 40 40 ALA N N 15 124.664 0.000 . 1 . . . . . 40 ALA N . 50169 1 75 . 1 . 1 41 41 GLU H H 1 8.631 0.000 . 1 . . . . . 41 GLU H . 50169 1 76 . 1 . 1 41 41 GLU N N 15 117.408 0.000 . 1 . . . . . 41 GLU N . 50169 1 77 . 1 . 1 42 42 GLU H H 1 8.203 0.000 . 1 . . . . . 42 GLU H . 50169 1 78 . 1 . 1 42 42 GLU N N 15 120.119 0.000 . 1 . . . . . 42 GLU N . 50169 1 79 . 1 . 1 43 43 LYS H H 1 7.638 0.000 . 1 . . . . . 43 LYS H . 50169 1 80 . 1 . 1 43 43 LYS N N 15 120.246 0.000 . 1 . . . . . 43 LYS N . 50169 1 81 . 1 . 1 44 44 PHE H H 1 8.819 0.000 . 1 . . . . . 44 PHE H . 50169 1 82 . 1 . 1 44 44 PHE N N 15 119.925 0.000 . 1 . . . . . 44 PHE N . 50169 1 83 . 1 . 1 45 45 LYS H H 1 7.890 0.000 . 1 . . . . . 45 LYS H . 50169 1 84 . 1 . 1 45 45 LYS N N 15 118.918 0.000 . 1 . . . . . 45 LYS N . 50169 1 85 . 1 . 1 46 46 GLU H H 1 7.704 0.003 . 1 . . . . . 46 GLU H . 50169 1 86 . 1 . 1 46 46 GLU N N 15 119.796 0.000 . 1 . . . . . 46 GLU N . 50169 1 87 . 1 . 1 47 47 ILE H H 1 8.016 0.000 . 1 . . . . . 47 ILE H . 50169 1 88 . 1 . 1 47 47 ILE N N 15 121.771 0.000 . 1 . . . . . 47 ILE N . 50169 1 89 . 1 . 1 48 48 ALA H H 1 7.883 0.000 . 1 . . . . . 48 ALA H . 50169 1 90 . 1 . 1 48 48 ALA N N 15 122.315 0.000 . 1 . . . . . 48 ALA N . 50169 1 91 . 1 . 1 49 49 GLU H H 1 7.855 0.000 . 1 . . . . . 49 GLU H . 50169 1 92 . 1 . 1 49 49 GLU N N 15 119.471 0.000 . 1 . . . . . 49 GLU N . 50169 1 93 . 1 . 1 50 50 ALA H H 1 7.743 0.000 . 1 . . . . . 50 ALA H . 50169 1 94 . 1 . 1 50 50 ALA N N 15 119.425 0.000 . 1 . . . . . 50 ALA N . 50169 1 95 . 1 . 1 51 51 TYR H H 1 8.037 0.000 . 1 . . . . . 51 TYR H . 50169 1 96 . 1 . 1 51 51 TYR N N 15 116.011 0.000 . 1 . . . . . 51 TYR N . 50169 1 97 . 1 . 1 52 52 ASP H H 1 8.017 0.000 . 1 . . . . . 52 ASP H . 50169 1 98 . 1 . 1 52 52 ASP N N 15 122.016 0.000 . 1 . . . . . 52 ASP N . 50169 1 99 . 1 . 1 53 53 VAL H H 1 7.025 0.000 . 1 . . . . . 53 VAL H . 50169 1 100 . 1 . 1 53 53 VAL N N 15 115.379 0.000 . 1 . . . . . 53 VAL N . 50169 1 101 . 1 . 1 54 54 LEU H H 1 7.497 0.000 . 1 . . . . . 54 LEU H . 50169 1 102 . 1 . 1 54 54 LEU N N 15 110.835 0.000 . 1 . . . . . 54 LEU N . 50169 1 103 . 1 . 1 55 55 SER H H 1 7.752 0.000 . 1 . . . . . 55 SER H . 50169 1 104 . 1 . 1 55 55 SER N N 15 109.972 0.000 . 1 . . . . . 55 SER N . 50169 1 105 . 1 . 1 56 56 ASP H H 1 6.939 0.000 . 1 . . . . . 56 ASP H . 50169 1 106 . 1 . 1 56 56 ASP N N 15 124.964 0.000 . 1 . . . . . 56 ASP N . 50169 1 107 . 1 . 1 58 58 ARG H H 1 7.857 0.000 . 1 . . . . . 58 ARG H . 50169 1 108 . 1 . 1 58 58 ARG N N 15 116.461 0.000 . 1 . . . . . 58 ARG N . 50169 1 109 . 1 . 1 59 59 LYS H H 1 7.697 0.000 . 1 . . . . . 59 LYS H . 50169 1 110 . 1 . 1 59 59 LYS N N 15 119.697 0.000 . 1 . . . . . 59 LYS N . 50169 1 111 . 1 . 1 60 60 ARG H H 1 9.149 0.000 . 1 . . . . . 60 ARG H . 50169 1 112 . 1 . 1 60 60 ARG N N 15 122.639 0.000 . 1 . . . . . 60 ARG N . 50169 1 113 . 1 . 1 61 61 GLU H H 1 7.572 0.000 . 1 . . . . . 61 GLU H . 50169 1 114 . 1 . 1 61 61 GLU N N 15 117.568 0.000 . 1 . . . . . 61 GLU N . 50169 1 115 . 1 . 1 62 62 ILE H H 1 7.202 0.000 . 1 . . . . . 62 ILE H . 50169 1 116 . 1 . 1 62 62 ILE N N 15 118.172 0.000 . 1 . . . . . 62 ILE N . 50169 1 117 . 1 . 1 63 63 PHE H H 1 8.110 0.000 . 1 . . . . . 63 PHE H . 50169 1 118 . 1 . 1 63 63 PHE N N 15 121.366 0.000 . 1 . . . . . 63 PHE N . 50169 1 119 . 1 . 1 64 64 ASP H H 1 9.143 0.000 . 1 . . . . . 64 ASP H . 50169 1 120 . 1 . 1 64 64 ASP N N 15 120.428 0.000 . 1 . . . . . 64 ASP N . 50169 1 121 . 1 . 1 65 65 ARG H H 1 7.552 0.000 . 1 . . . . . 65 ARG H . 50169 1 122 . 1 . 1 65 65 ARG N N 15 117.804 0.000 . 1 . . . . . 65 ARG N . 50169 1 123 . 1 . 1 66 66 TYR H H 1 7.947 0.000 . 1 . . . . . 66 TYR H . 50169 1 124 . 1 . 1 66 66 TYR N N 15 117.930 0.000 . 1 . . . . . 66 TYR N . 50169 1 125 . 1 . 1 67 67 GLY H H 1 8.182 0.000 . 1 . . . . . 67 GLY H . 50169 1 126 . 1 . 1 67 67 GLY N N 15 110.149 0.000 . 1 . . . . . 67 GLY N . 50169 1 127 . 1 . 1 68 68 GLU H H 1 8.079 0.000 . 1 . . . . . 68 GLU H . 50169 1 128 . 1 . 1 68 68 GLU N N 15 120.156 0.000 . 1 . . . . . 68 GLU N . 50169 1 129 . 1 . 1 69 69 GLU H H 1 8.426 0.000 . 1 . . . . . 69 GLU H . 50169 1 130 . 1 . 1 69 69 GLU N N 15 121.920 0.000 . 1 . . . . . 69 GLU N . 50169 1 131 . 1 . 1 70 70 GLY H H 1 7.932 0.000 . 1 . . . . . 70 GLY H . 50169 1 132 . 1 . 1 70 70 GLY N N 15 115.765 0.000 . 1 . . . . . 70 GLY N . 50169 1 stop_ save_