data_30591 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30591 _Entry.Title ; Remarkable rigidity of the single alpha-helical domain of myosin-VI revealed by NMR spectroscopy ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-03-20 _Entry.Accession_date 2019-03-20 _Entry.Last_release_date 2019-06-04 _Entry.Original_release_date 2019-06-04 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _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_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30591 stop_ 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 A. Barnes A. . . . 30591 2 Y. Shen Y. . . . 30591 3 J. Ying J. . . . 30591 4 Y. Takagi Y. . . . 30591 5 D. Torchia D. A. . . 30591 6 J. Sellers J. . . . 30591 7 A. Bax A. . . . 30591 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'MOTOR PROTEIN' . 30591 'alpha-helical domain' . 30591 myosin-VI . 30591 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30591 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 118 30591 '15N chemical shifts' 67 30591 '1H chemical shifts' 67 30591 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 . . 2019-07-23 2019-03-20 update BMRB 'update entry citation' 30591 1 . . 2019-06-07 2019-03-20 original author 'original release' 30591 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6OBI . 30591 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30591 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1021/jacs.9b03116 _Citation.PubMed_ID 31117653 _Citation.Full_citation . _Citation.Title ; Remarkable rigidity of the single alpha-helical domain of myosin-VI revealed by NMR spectroscopy. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full 141 _Citation.Journal_volume 22 _Citation.Journal_issue . _Citation.Journal_ASTM JACSAT _Citation.Journal_ISSN 1520-5126 _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 9004 _Citation.Page_last 9017 _Citation.Year 2019 _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 C. Barnes C. A. . . 30591 1 2 Y. Shen Y. . . . 30591 1 3 J. Ying J. . . . 30591 1 4 Y. Takagi Y. . . . 30591 1 5 D. Torchia D. A. . . 30591 1 6 J. Sellers J. R. . . 30591 1 7 A. Bax A. . . . 30591 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30591 _Assembly.ID 1 _Assembly.Name myosin-VI _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 30591 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30591 _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 A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; KQQEEEAERLRRIQEEMEKE RKRREEDEQRRRKEEEERRM KLEMEAKRKQEEEERKKRED DEKRIQAE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 68 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8939.936 _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 . LYS . 30591 1 2 . GLN . 30591 1 3 . GLN . 30591 1 4 . GLU . 30591 1 5 . GLU . 30591 1 6 . GLU . 30591 1 7 . ALA . 30591 1 8 . GLU . 30591 1 9 . ARG . 30591 1 10 . LEU . 30591 1 11 . ARG . 30591 1 12 . ARG . 30591 1 13 . ILE . 30591 1 14 . GLN . 30591 1 15 . GLU . 30591 1 16 . GLU . 30591 1 17 . MET . 30591 1 18 . GLU . 30591 1 19 . LYS . 30591 1 20 . GLU . 30591 1 21 . ARG . 30591 1 22 . LYS . 30591 1 23 . ARG . 30591 1 24 . ARG . 30591 1 25 . GLU . 30591 1 26 . GLU . 30591 1 27 . ASP . 30591 1 28 . GLU . 30591 1 29 . GLN . 30591 1 30 . ARG . 30591 1 31 . ARG . 30591 1 32 . ARG . 30591 1 33 . LYS . 30591 1 34 . GLU . 30591 1 35 . GLU . 30591 1 36 . GLU . 30591 1 37 . GLU . 30591 1 38 . ARG . 30591 1 39 . ARG . 30591 1 40 . MET . 30591 1 41 . LYS . 30591 1 42 . LEU . 30591 1 43 . GLU . 30591 1 44 . MET . 30591 1 45 . GLU . 30591 1 46 . ALA . 30591 1 47 . LYS . 30591 1 48 . ARG . 30591 1 49 . LYS . 30591 1 50 . GLN . 30591 1 51 . GLU . 30591 1 52 . GLU . 30591 1 53 . GLU . 30591 1 54 . GLU . 30591 1 55 . ARG . 30591 1 56 . LYS . 30591 1 57 . LYS . 30591 1 58 . ARG . 30591 1 59 . GLU . 30591 1 60 . ASP . 30591 1 61 . ASP . 30591 1 62 . GLU . 30591 1 63 . LYS . 30591 1 64 . ARG . 30591 1 65 . ILE . 30591 1 66 . GLN . 30591 1 67 . ALA . 30591 1 68 . GLU . 30591 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 . LYS 1 1 30591 1 . GLN 2 2 30591 1 . GLN 3 3 30591 1 . GLU 4 4 30591 1 . GLU 5 5 30591 1 . GLU 6 6 30591 1 . ALA 7 7 30591 1 . GLU 8 8 30591 1 . ARG 9 9 30591 1 . LEU 10 10 30591 1 . ARG 11 11 30591 1 . ARG 12 12 30591 1 . ILE 13 13 30591 1 . GLN 14 14 30591 1 . GLU 15 15 30591 1 . GLU 16 16 30591 1 . MET 17 17 30591 1 . GLU 18 18 30591 1 . LYS 19 19 30591 1 . GLU 20 20 30591 1 . ARG 21 21 30591 1 . LYS 22 22 30591 1 . ARG 23 23 30591 1 . ARG 24 24 30591 1 . GLU 25 25 30591 1 . GLU 26 26 30591 1 . ASP 27 27 30591 1 . GLU 28 28 30591 1 . GLN 29 29 30591 1 . ARG 30 30 30591 1 . ARG 31 31 30591 1 . ARG 32 32 30591 1 . LYS 33 33 30591 1 . GLU 34 34 30591 1 . GLU 35 35 30591 1 . GLU 36 36 30591 1 . GLU 37 37 30591 1 . ARG 38 38 30591 1 . ARG 39 39 30591 1 . MET 40 40 30591 1 . LYS 41 41 30591 1 . LEU 42 42 30591 1 . GLU 43 43 30591 1 . MET 44 44 30591 1 . GLU 45 45 30591 1 . ALA 46 46 30591 1 . LYS 47 47 30591 1 . ARG 48 48 30591 1 . LYS 49 49 30591 1 . GLN 50 50 30591 1 . GLU 51 51 30591 1 . GLU 52 52 30591 1 . GLU 53 53 30591 1 . GLU 54 54 30591 1 . ARG 55 55 30591 1 . LYS 56 56 30591 1 . LYS 57 57 30591 1 . ARG 58 58 30591 1 . GLU 59 59 30591 1 . ASP 60 60 30591 1 . ASP 61 61 30591 1 . GLU 62 62 30591 1 . LYS 63 63 30591 1 . ARG 64 64 30591 1 . ILE 65 65 30591 1 . GLN 66 66 30591 1 . ALA 67 67 30591 1 . GLU 68 68 30591 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 30591 _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 . 10047 organism . 'Meriones unguiculatus' 'Mongolian gerbil' . . Eukaryota Metazoa Meriones unguiculatus . . . . . . . . . . . . . 30591 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 30591 _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 'BL21-Gold(DE3)pLysS AG'" . . 866768 . . . . . . . . . . . . 30591 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30591 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM U-15N; U-13C; U-2H 15N-, 13C-, and 2H-isotopically enriched, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 entity_1 '[U-15N; U-13C; U-2H]' . . 1 $entity_1 . . 1 . . mM . . . . 30591 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30591 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM U-15N; U-2H 15N-, and 2H-isotopically enriched, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 entity_1 '[U-15N; U-2H]' . . 1 $entity_1 . . 1 . . mM . . . . 30591 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 30591 _Sample.ID 3 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM U-15N; U-13-; U-2H I13C MT-DOTA-Lu/Tm, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 entity_1 '[U-15N; U-13C; U-2H]' . . 1 $entity_1 . . 1 . . mM . . . . 30591 3 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 30591 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 20 . mM 30591 1 pH 6.3 . pH 30591 1 pressure 1 . bar 30591 1 temperature 293 . K 30591 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 30591 _Sample_condition_list.ID 2 _Sample_condition_list.Name . _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' 25 . mM 30591 2 pH 7.8 . pH 30591 2 pressure 1 . bar 30591 2 temperature 293 . K 30591 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 30591 _Sample_condition_list.ID 3 _Sample_condition_list.Name . _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' 25 . mM 30591 3 pH 6.3 . pH 30591 3 pressure 1 . bar 30591 3 temperature 293 . K 30591 3 stop_ save_ save_sample_conditions_4 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_4 _Sample_condition_list.Entry_ID 30591 _Sample_condition_list.ID 4 _Sample_condition_list.Name . _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' 25 . mM 30591 4 pH 6.3 . pH 30591 4 pressure 1 . bar 30591 4 temperature 293 . K 30591 4 stop_ save_ save_sample_conditions_5 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_5 _Sample_condition_list.Entry_ID 30591 _Sample_condition_list.ID 5 _Sample_condition_list.Name . _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' 100 . mM 30591 5 pH 6.3 . pH 30591 5 pressure 1 . bar 30591 5 temperature 293 . K 30591 5 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30591 _Software.ID 1 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30591 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30591 1 . 'structure calculation' 30591 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30591 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30591 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30591 2 . 'data analysis' 30591 2 . 'peak picking' 30591 2 . processing 30591 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 30591 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model '900-MHz Bruker Avance-II' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30591 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model '800-MHz Bruker' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 30591 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model '600-MHz Bruker' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30591 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 NMR_spectrometer_1 Bruker '900-MHz Bruker Avance-II' . 900 . . . 30591 1 2 NMR_spectrometer_2 Bruker '800-MHz Bruker' . 800 . . . 30591 1 3 NMR_spectrometer_3 Bruker '600-MHz Bruker' . 600 . . . 30591 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 30591 _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 '4D 1H-15N-15N-1H HMQC-NOESY-TROSY-HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30591 1 2 TROSY-HSQC no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30591 1 3 '3D TROSY-HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30591 1 4 ARTSY-J no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30591 1 5 'WEX-III TROSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30591 1 6 ARTSY no . . . . . . . . . . 1 $sample_1 anisotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30591 1 7 E.COSY-HSQC-TROSY no . . . . . . . . . . 1 $sample_1 anisotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30591 1 8 ARTSY no . . . . . . . . . . 3 $sample_3 anisotropic . . 4 $sample_conditions_4 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30591 1 9 'Heteronuclear TROSY-based relaxation' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30591 1 10 'Heteronuclear TROSY-based relaxation' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30591 1 11 ARTSY no . . . . . . . . . . 1 $sample_1 anisotropic . . 5 $sample_conditions_5 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30591 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 30591 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 30591 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30591 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30591 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 30591 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 '4D 1H-15N-15N-1H HMQC-NOESY-TROSY-HSQC' . . . 30591 1 2 TROSY-HSQC . . . 30591 1 3 '3D TROSY-HNCACB' . . . 30591 1 4 ARTSY-J . . . 30591 1 5 'WEX-III TROSY' . . . 30591 1 6 ARTSY . . . 30591 1 7 E.COSY-HSQC-TROSY . . . 30591 1 8 ARTSY . . . 30591 1 9 'Heteronuclear TROSY-based relaxation' . . . 30591 1 10 'Heteronuclear TROSY-based relaxation' . . . 30591 1 11 ARTSY . . . 30591 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.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 GLN H H 1 8.79 . . . . . . . A 2 GLN H . 30591 1 2 . 1 1 2 2 GLN N N 15 120.01 . . . . . . . A 2 GLN N . 30591 1 3 . 1 1 3 3 GLN H H 1 8.18 . . . . . . . A 3 GLN H . 30591 1 4 . 1 1 3 3 GLN N N 15 119.71 . . . . . . . A 3 GLN N . 30591 1 5 . 1 1 4 4 GLU H H 1 8.26 . . . . . . . A 4 GLU H . 30591 1 6 . 1 1 4 4 GLU CA C 13 57.56 . . . . . . . A 4 GLU CA . 30591 1 7 . 1 1 4 4 GLU CB C 13 27.81 . . . . . . . A 4 GLU CB . 30591 1 8 . 1 1 4 4 GLU N N 15 121.70 . . . . . . . A 4 GLU N . 30591 1 9 . 1 1 5 5 GLU H H 1 8.54 . . . . . . . A 5 GLU H . 30591 1 10 . 1 1 5 5 GLU CA C 13 57.80 . . . . . . . A 5 GLU CA . 30591 1 11 . 1 1 5 5 GLU CB C 13 28.93 . . . . . . . A 5 GLU CB . 30591 1 12 . 1 1 5 5 GLU N N 15 121.30 . . . . . . . A 5 GLU N . 30591 1 13 . 1 1 6 6 GLU H H 1 8.23 . . . . . . . A 6 GLU H . 30591 1 14 . 1 1 6 6 GLU CA C 13 58.53 . . . . . . . A 6 GLU CA . 30591 1 15 . 1 1 6 6 GLU CB C 13 28.75 . . . . . . . A 6 GLU CB . 30591 1 16 . 1 1 6 6 GLU N N 15 121.78 . . . . . . . A 6 GLU N . 30591 1 17 . 1 1 7 7 ALA H H 1 8.18 . . . . . . . A 7 ALA H . 30591 1 18 . 1 1 7 7 ALA CA C 13 54.71 . . . . . . . A 7 ALA CA . 30591 1 19 . 1 1 7 7 ALA CB C 13 17.31 . . . . . . . A 7 ALA CB . 30591 1 20 . 1 1 7 7 ALA N N 15 121.00 . . . . . . . A 7 ALA N . 30591 1 21 . 1 1 8 8 GLU H H 1 7.89 . . . . . . . A 8 GLU H . 30591 1 22 . 1 1 8 8 GLU CA C 13 58.21 . . . . . . . A 8 GLU CA . 30591 1 23 . 1 1 8 8 GLU CB C 13 28.45 . . . . . . . A 8 GLU CB . 30591 1 24 . 1 1 8 8 GLU N N 15 118.95 . . . . . . . A 8 GLU N . 30591 1 25 . 1 1 9 9 ARG H H 1 8.03 . . . . . . . A 9 ARG H . 30591 1 26 . 1 1 9 9 ARG CA C 13 59.24 . . . . . . . A 9 ARG CA . 30591 1 27 . 1 1 9 9 ARG CB C 13 29.36 . . . . . . . A 9 ARG CB . 30591 1 28 . 1 1 9 9 ARG N N 15 121.40 . . . . . . . A 9 ARG N . 30591 1 29 . 1 1 10 10 LEU H H 1 8.14 . . . . . . . A 10 LEU H . 30591 1 30 . 1 1 10 10 LEU CA C 13 57.28 . . . . . . . A 10 LEU CA . 30591 1 31 . 1 1 10 10 LEU CB C 13 40.47 . . . . . . . A 10 LEU CB . 30591 1 32 . 1 1 10 10 LEU N N 15 118.02 . . . . . . . A 10 LEU N . 30591 1 33 . 1 1 11 11 ARG H H 1 7.99 . . . . . . . A 11 ARG H . 30591 1 34 . 1 1 11 11 ARG CA C 13 58.87 . . . . . . . A 11 ARG CA . 30591 1 35 . 1 1 11 11 ARG CB C 13 28.99 . . . . . . . A 11 ARG CB . 30591 1 36 . 1 1 11 11 ARG N N 15 120.78 . . . . . . . A 11 ARG N . 30591 1 37 . 1 1 12 12 ARG H H 1 8.18 . . . . . . . A 12 ARG H . 30591 1 38 . 1 1 12 12 ARG CA C 13 58.89 . . . . . . . A 12 ARG CA . 30591 1 39 . 1 1 12 12 ARG CB C 13 28.93 . . . . . . . A 12 ARG CB . 30591 1 40 . 1 1 12 12 ARG N N 15 119.49 . . . . . . . A 12 ARG N . 30591 1 41 . 1 1 13 13 ILE H H 1 7.93 . . . . . . . A 13 ILE H . 30591 1 42 . 1 1 13 13 ILE CA C 13 64.46 . . . . . . . A 13 ILE CA . 30591 1 43 . 1 1 13 13 ILE CB C 13 37.36 . . . . . . . A 13 ILE CB . 30591 1 44 . 1 1 13 13 ILE N N 15 120.12 . . . . . . . A 13 ILE N . 30591 1 45 . 1 1 14 14 GLN H H 1 8.01 . . . . . . . A 14 GLN H . 30591 1 46 . 1 1 14 14 GLN CA C 13 58.55 . . . . . . . A 14 GLN CA . 30591 1 47 . 1 1 14 14 GLN CB C 13 27.26 . . . . . . . A 14 GLN CB . 30591 1 48 . 1 1 14 14 GLN N N 15 119.92 . . . . . . . A 14 GLN N . 30591 1 49 . 1 1 15 15 GLU H H 1 8.43 . . . . . . . A 15 GLU H . 30591 1 50 . 1 1 15 15 GLU CA C 13 59.04 . . . . . . . A 15 GLU CA . 30591 1 51 . 1 1 15 15 GLU CB C 13 28.78 . . . . . . . A 15 GLU CB . 30591 1 52 . 1 1 15 15 GLU N N 15 120.35 . . . . . . . A 15 GLU N . 30591 1 53 . 1 1 16 16 GLU H H 1 8.30 . . . . . . . A 16 GLU H . 30591 1 54 . 1 1 16 16 GLU CA C 13 58.83 . . . . . . . A 16 GLU CA . 30591 1 55 . 1 1 16 16 GLU CB C 13 28.52 . . . . . . . A 16 GLU CB . 30591 1 56 . 1 1 16 16 GLU N N 15 120.27 . . . . . . . A 16 GLU N . 30591 1 57 . 1 1 17 17 MET H H 1 8.37 . . . . . . . A 17 MET H . 30591 1 58 . 1 1 17 17 MET CA C 13 58.45 . . . . . . . A 17 MET CA . 30591 1 59 . 1 1 17 17 MET CB C 13 31.75 . . . . . . . A 17 MET CB . 30591 1 60 . 1 1 17 17 MET N N 15 119.82 . . . . . . . A 17 MET N . 30591 1 61 . 1 1 18 18 GLU H H 1 8.18 . . . . . . . A 18 GLU H . 30591 1 62 . 1 1 18 18 GLU CA C 13 58.45 . . . . . . . A 18 GLU CA . 30591 1 63 . 1 1 18 18 GLU CB C 13 28.52 . . . . . . . A 18 GLU CB . 30591 1 64 . 1 1 18 18 GLU N N 15 121.31 . . . . . . . A 18 GLU N . 30591 1 65 . 1 1 19 19 LYS H H 1 8.07 . . . . . . . A 19 LYS H . 30591 1 66 . 1 1 19 19 LYS CA C 13 59.27 . . . . . . . A 19 LYS CA . 30591 1 67 . 1 1 19 19 LYS CB C 13 31.50 . . . . . . . A 19 LYS CB . 30591 1 68 . 1 1 19 19 LYS N N 15 120.34 . . . . . . . A 19 LYS N . 30591 1 69 . 1 1 20 20 GLU H H 1 8.03 . . . . . . . A 20 GLU H . 30591 1 70 . 1 1 20 20 GLU CA C 13 58.44 . . . . . . . A 20 GLU CA . 30591 1 71 . 1 1 20 20 GLU CB C 13 28.44 . . . . . . . A 20 GLU CB . 30591 1 72 . 1 1 20 20 GLU N N 15 120.00 . . . . . . . A 20 GLU N . 30591 1 73 . 1 1 21 21 ARG H H 1 8.16 . . . . . . . A 21 ARG H . 30591 1 74 . 1 1 21 21 ARG CA C 13 59.23 . . . . . . . A 21 ARG CA . 30591 1 75 . 1 1 21 21 ARG CB C 13 28.86 . . . . . . . A 21 ARG CB . 30591 1 76 . 1 1 21 21 ARG N N 15 121.13 . . . . . . . A 21 ARG N . 30591 1 77 . 1 1 22 22 LYS H H 1 8.16 . . . . . . . A 22 LYS H . 30591 1 78 . 1 1 22 22 LYS CA C 13 58.77 . . . . . . . A 22 LYS CA . 30591 1 79 . 1 1 22 22 LYS CB C 13 31.26 . . . . . . . A 22 LYS CB . 30591 1 80 . 1 1 22 22 LYS N N 15 119.07 . . . . . . . A 22 LYS N . 30591 1 81 . 1 1 23 23 ARG H H 1 7.96 . . . . . . . A 23 ARG H . 30591 1 82 . 1 1 23 23 ARG CA C 13 58.72 . . . . . . . A 23 ARG CA . 30591 1 83 . 1 1 23 23 ARG CB C 13 29.04 . . . . . . . A 23 ARG CB . 30591 1 84 . 1 1 23 23 ARG N N 15 120.06 . . . . . . . A 23 ARG N . 30591 1 85 . 1 1 24 24 ARG H H 1 8.22 . . . . . . . A 24 ARG H . 30591 1 86 . 1 1 24 24 ARG CA C 13 58.86 . . . . . . . A 24 ARG CA . 30591 1 87 . 1 1 24 24 ARG CB C 13 29.11 . . . . . . . A 24 ARG CB . 30591 1 88 . 1 1 24 24 ARG N N 15 119.34 . . . . . . . A 24 ARG N . 30591 1 89 . 1 1 25 25 GLU H H 1 8.25 . . . . . . . A 25 GLU H . 30591 1 90 . 1 1 25 25 GLU CA C 13 58.86 . . . . . . . A 25 GLU CA . 30591 1 91 . 1 1 25 25 GLU CB C 13 28.84 . . . . . . . A 25 GLU CB . 30591 1 92 . 1 1 25 25 GLU N N 15 120.27 . . . . . . . A 25 GLU N . 30591 1 93 . 1 1 26 26 GLU H H 1 8.34 . . . . . . . A 26 GLU H . 30591 1 94 . 1 1 26 26 GLU CA C 13 58.89 . . . . . . . A 26 GLU CA . 30591 1 95 . 1 1 26 26 GLU CB C 13 28.63 . . . . . . . A 26 GLU CB . 30591 1 96 . 1 1 26 26 GLU N N 15 120.49 . . . . . . . A 26 GLU N . 30591 1 97 . 1 1 27 27 ASP H H 1 8.36 . . . . . . . A 27 ASP H . 30591 1 98 . 1 1 27 27 ASP CA C 13 57.07 . . . . . . . A 27 ASP CA . 30591 1 99 . 1 1 27 27 ASP CB C 13 40.41 . . . . . . . A 27 ASP CB . 30591 1 100 . 1 1 27 27 ASP N N 15 121.07 . . . . . . . A 27 ASP N . 30591 1 101 . 1 1 28 28 GLU H H 1 8.24 . . . . . . . A 28 GLU H . 30591 1 102 . 1 1 28 28 GLU CA C 13 58.85 . . . . . . . A 28 GLU CA . 30591 1 103 . 1 1 28 28 GLU CB C 13 28.48 . . . . . . . A 28 GLU CB . 30591 1 104 . 1 1 28 28 GLU N N 15 120.37 . . . . . . . A 28 GLU N . 30591 1 105 . 1 1 29 29 GLN H H 1 8.18 . . . . . . . A 29 GLN H . 30591 1 106 . 1 1 29 29 GLN CA C 13 58.47 . . . . . . . A 29 GLN CA . 30591 1 107 . 1 1 29 29 GLN CB C 13 27.35 . . . . . . . A 29 GLN CB . 30591 1 108 . 1 1 29 29 GLN N N 15 118.99 . . . . . . . A 29 GLN N . 30591 1 109 . 1 1 30 30 ARG H H 1 8.15 . . . . . . . A 30 ARG H . 30591 1 110 . 1 1 30 30 ARG N N 15 121.12 . . . . . . . A 30 ARG N . 30591 1 111 . 1 1 31 31 ARG H H 1 8.18 . . . . . . . A 31 ARG H . 30591 1 112 . 1 1 31 31 ARG CA C 13 59.06 . . . . . . . A 31 ARG CA . 30591 1 113 . 1 1 31 31 ARG CB C 13 29.06 . . . . . . . A 31 ARG CB . 30591 1 114 . 1 1 31 31 ARG N N 15 119.71 . . . . . . . A 31 ARG N . 30591 1 115 . 1 1 32 32 ARG H H 1 8.20 . . . . . . . A 32 ARG H . 30591 1 116 . 1 1 32 32 ARG CA C 13 58.86 . . . . . . . A 32 ARG CA . 30591 1 117 . 1 1 32 32 ARG CB C 13 29.12 . . . . . . . A 32 ARG CB . 30591 1 118 . 1 1 32 32 ARG N N 15 119.43 . . . . . . . A 32 ARG N . 30591 1 119 . 1 1 33 33 LYS H H 1 8.03 . . . . . . . A 33 LYS H . 30591 1 120 . 1 1 33 33 LYS CA C 13 58.75 . . . . . . . A 33 LYS CA . 30591 1 121 . 1 1 33 33 LYS CB C 13 31.18 . . . . . . . A 33 LYS CB . 30591 1 122 . 1 1 33 33 LYS N N 15 120.87 . . . . . . . A 33 LYS N . 30591 1 123 . 1 1 34 34 GLU H H 1 8.29 . . . . . . . A 34 GLU H . 30591 1 124 . 1 1 34 34 GLU CA C 13 58.92 . . . . . . . A 34 GLU CA . 30591 1 125 . 1 1 34 34 GLU CB C 13 28.63 . . . . . . . A 34 GLU CB . 30591 1 126 . 1 1 34 34 GLU N N 15 119.59 . . . . . . . A 34 GLU N . 30591 1 127 . 1 1 35 35 GLU H H 1 8.22 . . . . . . . A 35 GLU H . 30591 1 128 . 1 1 35 35 GLU CA C 13 58.79 . . . . . . . A 35 GLU CA . 30591 1 129 . 1 1 35 35 GLU CB C 13 28.52 . . . . . . . A 35 GLU CB . 30591 1 130 . 1 1 35 35 GLU N N 15 120.36 . . . . . . . A 35 GLU N . 30591 1 131 . 1 1 36 36 GLU H H 1 8.19 . . . . . . . A 36 GLU H . 30591 1 132 . 1 1 36 36 GLU CA C 13 58.81 . . . . . . . A 36 GLU CA . 30591 1 133 . 1 1 36 36 GLU CB C 13 28.67 . . . . . . . A 36 GLU CB . 30591 1 134 . 1 1 36 36 GLU N N 15 121.06 . . . . . . . A 36 GLU N . 30591 1 135 . 1 1 37 37 GLU H H 1 8.31 . . . . . . . A 37 GLU H . 30591 1 136 . 1 1 37 37 GLU CA C 13 59.05 . . . . . . . A 37 GLU CA . 30591 1 137 . 1 1 37 37 GLU CB C 13 28.65 . . . . . . . A 37 GLU CB . 30591 1 138 . 1 1 37 37 GLU N N 15 119.84 . . . . . . . A 37 GLU N . 30591 1 139 . 1 1 38 38 ARG H H 1 8.07 . . . . . . . A 38 ARG H . 30591 1 140 . 1 1 38 38 ARG CA C 13 59.13 . . . . . . . A 38 ARG CA . 30591 1 141 . 1 1 38 38 ARG CB C 13 29.05 . . . . . . . A 38 ARG CB . 30591 1 142 . 1 1 38 38 ARG N N 15 120.34 . . . . . . . A 38 ARG N . 30591 1 143 . 1 1 39 39 ARG H H 1 8.17 . . . . . . . A 39 ARG H . 30591 1 144 . 1 1 39 39 ARG N N 15 119.78 . . . . . . . A 39 ARG N . 30591 1 145 . 1 1 40 40 MET H H 1 8.33 . . . . . . . A 40 MET H . 30591 1 146 . 1 1 40 40 MET N N 15 118.77 . . . . . . . A 40 MET N . 30591 1 147 . 1 1 41 41 LYS H H 1 8.07 . . . . . . . A 41 LYS H . 30591 1 148 . 1 1 41 41 LYS N N 15 120.65 . . . . . . . A 41 LYS N . 30591 1 149 . 1 1 42 42 LEU H H 1 7.99 . . . . . . . A 42 LEU H . 30591 1 150 . 1 1 42 42 LEU CA C 13 57.54 . . . . . . . A 42 LEU CA . 30591 1 151 . 1 1 42 42 LEU CB C 13 40.71 . . . . . . . A 42 LEU CB . 30591 1 152 . 1 1 42 42 LEU N N 15 120.13 . . . . . . . A 42 LEU N . 30591 1 153 . 1 1 43 43 GLU H H 1 8.27 . . . . . . . A 43 GLU H . 30591 1 154 . 1 1 43 43 GLU CA C 13 58.83 . . . . . . . A 43 GLU CA . 30591 1 155 . 1 1 43 43 GLU CB C 13 28.71 . . . . . . . A 43 GLU CB . 30591 1 156 . 1 1 43 43 GLU N N 15 120.90 . . . . . . . A 43 GLU N . 30591 1 157 . 1 1 44 44 MET H H 1 8.32 . . . . . . . A 44 MET H . 30591 1 158 . 1 1 44 44 MET CA C 13 59.14 . . . . . . . A 44 MET CA . 30591 1 159 . 1 1 44 44 MET CB C 13 31.45 . . . . . . . A 44 MET CB . 30591 1 160 . 1 1 44 44 MET N N 15 119.53 . . . . . . . A 44 MET N . 30591 1 161 . 1 1 45 45 GLU H H 1 8.21 . . . . . . . A 45 GLU H . 30591 1 162 . 1 1 45 45 GLU CA C 13 58.56 . . . . . . . A 45 GLU CA . 30591 1 163 . 1 1 45 45 GLU CB C 13 28.60 . . . . . . . A 45 GLU CB . 30591 1 164 . 1 1 45 45 GLU N N 15 120.73 . . . . . . . A 45 GLU N . 30591 1 165 . 1 1 46 46 ALA H H 1 8.09 . . . . . . . A 46 ALA H . 30591 1 166 . 1 1 46 46 ALA CA C 13 54.44 . . . . . . . A 46 ALA CA . 30591 1 167 . 1 1 46 46 ALA CB C 13 17.18 . . . . . . . A 46 ALA CB . 30591 1 168 . 1 1 46 46 ALA N N 15 122.50 . . . . . . . A 46 ALA N . 30591 1 169 . 1 1 47 47 LYS H H 1 8.03 . . . . . . . A 47 LYS H . 30591 1 170 . 1 1 47 47 LYS CA C 13 58.46 . . . . . . . A 47 LYS CA . 30591 1 171 . 1 1 47 47 LYS CB C 13 31.40 . . . . . . . A 47 LYS CB . 30591 1 172 . 1 1 47 47 LYS N N 15 119.93 . . . . . . . A 47 LYS N . 30591 1 173 . 1 1 48 48 ARG H H 1 8.06 . . . . . . . A 48 ARG H . 30591 1 174 . 1 1 48 48 ARG CA C 13 58.49 . . . . . . . A 48 ARG CA . 30591 1 175 . 1 1 48 48 ARG CB C 13 28.99 . . . . . . . A 48 ARG CB . 30591 1 176 . 1 1 48 48 ARG N N 15 120.05 . . . . . . . A 48 ARG N . 30591 1 177 . 1 1 49 49 LYS H H 1 8.12 . . . . . . . A 49 LYS H . 30591 1 178 . 1 1 49 49 LYS CA C 13 58.61 . . . . . . . A 49 LYS CA . 30591 1 179 . 1 1 49 49 LYS CB C 13 31.39 . . . . . . . A 49 LYS CB . 30591 1 180 . 1 1 49 49 LYS N N 15 119.76 . . . . . . . A 49 LYS N . 30591 1 181 . 1 1 50 50 GLN H H 1 7.98 . . . . . . . A 50 GLN H . 30591 1 182 . 1 1 50 50 GLN CA C 13 58.48 . . . . . . . A 50 GLN CA . 30591 1 183 . 1 1 50 50 GLN CB C 13 27.32 . . . . . . . A 50 GLN CB . 30591 1 184 . 1 1 50 50 GLN N N 15 119.68 . . . . . . . A 50 GLN N . 30591 1 185 . 1 1 51 51 GLU H H 1 8.31 . . . . . . . A 51 GLU H . 30591 1 186 . 1 1 51 51 GLU CA C 13 58.68 . . . . . . . A 51 GLU CA . 30591 1 187 . 1 1 51 51 GLU CB C 13 28.62 . . . . . . . A 51 GLU CB . 30591 1 188 . 1 1 51 51 GLU N N 15 119.70 . . . . . . . A 51 GLU N . 30591 1 189 . 1 1 52 52 GLU H H 1 8.19 . . . . . . . A 52 GLU H . 30591 1 190 . 1 1 52 52 GLU CA C 13 58.55 . . . . . . . A 52 GLU CA . 30591 1 191 . 1 1 52 52 GLU CB C 13 28.73 . . . . . . . A 52 GLU CB . 30591 1 192 . 1 1 52 52 GLU N N 15 120.43 . . . . . . . A 52 GLU N . 30591 1 193 . 1 1 53 53 GLU H H 1 8.21 . . . . . . . A 53 GLU H . 30591 1 194 . 1 1 53 53 GLU CA C 13 58.59 . . . . . . . A 53 GLU CA . 30591 1 195 . 1 1 53 53 GLU CB C 13 28.71 . . . . . . . A 53 GLU CB . 30591 1 196 . 1 1 53 53 GLU N N 15 120.13 . . . . . . . A 53 GLU N . 30591 1 197 . 1 1 54 54 GLU H H 1 8.26 . . . . . . . A 54 GLU H . 30591 1 198 . 1 1 54 54 GLU CA C 13 58.42 . . . . . . . A 54 GLU CA . 30591 1 199 . 1 1 54 54 GLU CB C 13 28.67 . . . . . . . A 54 GLU CB . 30591 1 200 . 1 1 54 54 GLU N N 15 119.83 . . . . . . . A 54 GLU N . 30591 1 201 . 1 1 55 55 ARG H H 1 8.07 . . . . . . . A 55 ARG H . 30591 1 202 . 1 1 55 55 ARG N N 15 120.59 . . . . . . . A 55 ARG N . 30591 1 203 . 1 1 56 56 LYS H H 1 8.01 . . . . . . . A 56 LYS H . 30591 1 204 . 1 1 56 56 LYS CA C 13 58.13 . . . . . . . A 56 LYS CA . 30591 1 205 . 1 1 56 56 LYS CB C 13 31.52 . . . . . . . A 56 LYS CB . 30591 1 206 . 1 1 56 56 LYS N N 15 119.58 . . . . . . . A 56 LYS N . 30591 1 207 . 1 1 57 57 LYS H H 1 7.83 . . . . . . . A 57 LYS H . 30591 1 208 . 1 1 57 57 LYS CA C 13 57.98 . . . . . . . A 57 LYS CA . 30591 1 209 . 1 1 57 57 LYS CB C 13 31.57 . . . . . . . A 57 LYS CB . 30591 1 210 . 1 1 57 57 LYS N N 15 119.30 . . . . . . . A 57 LYS N . 30591 1 211 . 1 1 58 58 ARG H H 1 7.89 . . . . . . . A 58 ARG H . 30591 1 212 . 1 1 58 58 ARG N N 15 118.95 . . . . . . . A 58 ARG N . 30591 1 213 . 1 1 59 59 GLU H H 1 8.22 . . . . . . . A 59 GLU H . 30591 1 214 . 1 1 59 59 GLU CA C 13 57.70 . . . . . . . A 59 GLU CA . 30591 1 215 . 1 1 59 59 GLU CB C 13 29.04 . . . . . . . A 59 GLU CB . 30591 1 216 . 1 1 59 59 GLU N N 15 119.78 . . . . . . . A 59 GLU N . 30591 1 217 . 1 1 60 60 ASP H H 1 8.35 . . . . . . . A 60 ASP H . 30591 1 218 . 1 1 60 60 ASP CA C 13 55.49 . . . . . . . A 60 ASP CA . 30591 1 219 . 1 1 60 60 ASP CB C 13 40.27 . . . . . . . A 60 ASP CB . 30591 1 220 . 1 1 60 60 ASP N N 15 120.28 . . . . . . . A 60 ASP N . 30591 1 221 . 1 1 61 61 ASP H H 1 8.28 . . . . . . . A 61 ASP H . 30591 1 222 . 1 1 61 61 ASP CA C 13 55.54 . . . . . . . A 61 ASP CA . 30591 1 223 . 1 1 61 61 ASP CB C 13 40.27 . . . . . . . A 61 ASP CB . 30591 1 224 . 1 1 61 61 ASP N N 15 120.62 . . . . . . . A 61 ASP N . 30591 1 225 . 1 1 62 62 GLU H H 1 8.10 . . . . . . . A 62 GLU H . 30591 1 226 . 1 1 62 62 GLU CA C 13 57.32 . . . . . . . A 62 GLU CA . 30591 1 227 . 1 1 62 62 GLU CB C 13 29.05 . . . . . . . A 62 GLU CB . 30591 1 228 . 1 1 62 62 GLU N N 15 119.64 . . . . . . . A 62 GLU N . 30591 1 229 . 1 1 63 63 LYS H H 1 7.90 . . . . . . . A 63 LYS H . 30591 1 230 . 1 1 63 63 LYS CA C 13 56.46 . . . . . . . A 63 LYS CA . 30591 1 231 . 1 1 63 63 LYS CB C 13 31.55 . . . . . . . A 63 LYS CB . 30591 1 232 . 1 1 63 63 LYS N N 15 119.18 . . . . . . . A 63 LYS N . 30591 1 233 . 1 1 64 64 ARG H H 1 7.89 . . . . . . . A 64 ARG H . 30591 1 234 . 1 1 64 64 ARG CA C 13 56.33 . . . . . . . A 64 ARG CA . 30591 1 235 . 1 1 64 64 ARG CB C 13 29.64 . . . . . . . A 64 ARG CB . 30591 1 236 . 1 1 64 64 ARG N N 15 120.44 . . . . . . . A 64 ARG N . 30591 1 237 . 1 1 65 65 ILE H H 1 8.02 . . . . . . . A 65 ILE H . 30591 1 238 . 1 1 65 65 ILE CA C 13 61.05 . . . . . . . A 65 ILE CA . 30591 1 239 . 1 1 65 65 ILE CB C 13 37.59 . . . . . . . A 65 ILE CB . 30591 1 240 . 1 1 65 65 ILE N N 15 120.95 . . . . . . . A 65 ILE N . 30591 1 241 . 1 1 66 66 GLN H H 1 8.28 . . . . . . . A 66 GLN H . 30591 1 242 . 1 1 66 66 GLN CA C 13 55.31 . . . . . . . A 66 GLN CA . 30591 1 243 . 1 1 66 66 GLN CB C 13 28.68 . . . . . . . A 66 GLN CB . 30591 1 244 . 1 1 66 66 GLN N N 15 123.61 . . . . . . . A 66 GLN N . 30591 1 245 . 1 1 67 67 ALA H H 1 8.23 . . . . . . . A 67 ALA H . 30591 1 246 . 1 1 67 67 ALA CA C 13 52.04 . . . . . . . A 67 ALA CA . 30591 1 247 . 1 1 67 67 ALA CB C 13 18.68 . . . . . . . A 67 ALA CB . 30591 1 248 . 1 1 67 67 ALA N N 15 125.85 . . . . . . . A 67 ALA N . 30591 1 249 . 1 1 68 68 GLU H H 1 7.95 . . . . . . . A 68 GLU H . 30591 1 250 . 1 1 68 68 GLU CA C 13 57.54 . . . . . . . A 68 GLU CA . 30591 1 251 . 1 1 68 68 GLU CB C 13 30.36 . . . . . . . A 68 GLU CB . 30591 1 252 . 1 1 68 68 GLU N N 15 125.34 . . . . . . . A 68 GLU N . 30591 1 stop_ save_