data_50581 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50581 _Entry.Title ; combined_WRKY33-C ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-11-19 _Entry.Accession_date 2020-11-19 _Entry.Last_release_date 2020-11-19 _Entry.Original_release_date 2020-11-19 _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 Lulu Yu . . . . 50581 2 Yunfei Hu . . . . 50581 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50581 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 85 50581 '15N chemical shifts' 74 50581 '1H chemical shifts' 73 50581 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2024-09-16 . original BMRB . 50581 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50579 WRKY33-C(352-422) 50581 BMRB 50580 WRKY33-C(D331-A422) 50581 BMRB 50582 SIB1 50581 BMRB 50583 'Combined SIB1' 50581 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50581 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38734744 _Citation.DOI 10.1038/s42003-024-06258-7 _Citation.Full_citation . _Citation.Title ; Structural basis for the regulation of plant transcription factor WRKY33 by the VQ protein SIB1 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Commun. Biol.' _Citation.Journal_name_full 'Communications biology' _Citation.Journal_volume 7 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2399-3642 _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 561 _Citation.Page_last 561 _Citation.Year 2024 _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 Xu Dong X. . . . 50581 1 2 Lulu Yu L. . . . 50581 1 3 Qiang Zhang Q. . . . 50581 1 4 Ju Yang J. . . . 50581 1 5 Zhou Gong Z. . . . 50581 1 6 Xiaogang Niu X. . . . 50581 1 7 Hongwei Li H. . . . 50581 1 8 Xu Zhang X. . . . 50581 1 9 Maili Liu M. . . . 50581 1 10 Changwen Jin C. . . . 50581 1 11 Yunfei Hu Y. . . . 50581 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50581 _Assembly.ID 1 _Assembly.Name 'combined WRKY33-C' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 1 _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 SIB1 1 $entity_1 . . yes native no no . . . 50581 1 2 Zn 2 $entity_ZN . . no native no no . . . 50581 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50581 _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 ; MDNETNGGNGGGSKTVREPR IVVQTTSDIDILDDGYRWRK YGQKVVKGNPNPRSYYKCTT IGCPVRKHVERASHDMRAVI TTYEGKHNHDVPA ; _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 93 _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_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 . 50581 1 2 . ASP . 50581 1 3 . ASN . 50581 1 4 . GLU . 50581 1 5 . THR . 50581 1 6 . ASN . 50581 1 7 . GLY . 50581 1 8 . GLY . 50581 1 9 . ASN . 50581 1 10 . GLY . 50581 1 11 . GLY . 50581 1 12 . GLY . 50581 1 13 . SER . 50581 1 14 . LYS . 50581 1 15 . THR . 50581 1 16 . VAL . 50581 1 17 . ARG . 50581 1 18 . GLU . 50581 1 19 . PRO . 50581 1 20 . ARG . 50581 1 21 . ILE . 50581 1 22 . VAL . 50581 1 23 . VAL . 50581 1 24 . GLN . 50581 1 25 . THR . 50581 1 26 . THR . 50581 1 27 . SER . 50581 1 28 . ASP . 50581 1 29 . ILE . 50581 1 30 . ASP . 50581 1 31 . ILE . 50581 1 32 . LEU . 50581 1 33 . ASP . 50581 1 34 . ASP . 50581 1 35 . GLY . 50581 1 36 . TYR . 50581 1 37 . ARG . 50581 1 38 . TRP . 50581 1 39 . ARG . 50581 1 40 . LYS . 50581 1 41 . TYR . 50581 1 42 . GLY . 50581 1 43 . GLN . 50581 1 44 . LYS . 50581 1 45 . VAL . 50581 1 46 . VAL . 50581 1 47 . LYS . 50581 1 48 . GLY . 50581 1 49 . ASN . 50581 1 50 . PRO . 50581 1 51 . ASN . 50581 1 52 . PRO . 50581 1 53 . ARG . 50581 1 54 . SER . 50581 1 55 . TYR . 50581 1 56 . TYR . 50581 1 57 . LYS . 50581 1 58 . CYS . 50581 1 59 . THR . 50581 1 60 . THR . 50581 1 61 . ILE . 50581 1 62 . GLY . 50581 1 63 . CYS . 50581 1 64 . PRO . 50581 1 65 . VAL . 50581 1 66 . ARG . 50581 1 67 . LYS . 50581 1 68 . HIS . 50581 1 69 . VAL . 50581 1 70 . GLU . 50581 1 71 . ARG . 50581 1 72 . ALA . 50581 1 73 . SER . 50581 1 74 . HIS . 50581 1 75 . ASP . 50581 1 76 . MET . 50581 1 77 . ARG . 50581 1 78 . ALA . 50581 1 79 . VAL . 50581 1 80 . ILE . 50581 1 81 . THR . 50581 1 82 . THR . 50581 1 83 . TYR . 50581 1 84 . GLU . 50581 1 85 . GLY . 50581 1 86 . LYS . 50581 1 87 . HIS . 50581 1 88 . ASN . 50581 1 89 . HIS . 50581 1 90 . ASP . 50581 1 91 . VAL . 50581 1 92 . PRO . 50581 1 93 . ALA . 50581 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 50581 1 . ASP 2 2 50581 1 . ASN 3 3 50581 1 . GLU 4 4 50581 1 . THR 5 5 50581 1 . ASN 6 6 50581 1 . GLY 7 7 50581 1 . GLY 8 8 50581 1 . ASN 9 9 50581 1 . GLY 10 10 50581 1 . GLY 11 11 50581 1 . GLY 12 12 50581 1 . SER 13 13 50581 1 . LYS 14 14 50581 1 . THR 15 15 50581 1 . VAL 16 16 50581 1 . ARG 17 17 50581 1 . GLU 18 18 50581 1 . PRO 19 19 50581 1 . ARG 20 20 50581 1 . ILE 21 21 50581 1 . VAL 22 22 50581 1 . VAL 23 23 50581 1 . GLN 24 24 50581 1 . THR 25 25 50581 1 . THR 26 26 50581 1 . SER 27 27 50581 1 . ASP 28 28 50581 1 . ILE 29 29 50581 1 . ASP 30 30 50581 1 . ILE 31 31 50581 1 . LEU 32 32 50581 1 . ASP 33 33 50581 1 . ASP 34 34 50581 1 . GLY 35 35 50581 1 . TYR 36 36 50581 1 . ARG 37 37 50581 1 . TRP 38 38 50581 1 . ARG 39 39 50581 1 . LYS 40 40 50581 1 . TYR 41 41 50581 1 . GLY 42 42 50581 1 . GLN 43 43 50581 1 . LYS 44 44 50581 1 . VAL 45 45 50581 1 . VAL 46 46 50581 1 . LYS 47 47 50581 1 . GLY 48 48 50581 1 . ASN 49 49 50581 1 . PRO 50 50 50581 1 . ASN 51 51 50581 1 . PRO 52 52 50581 1 . ARG 53 53 50581 1 . SER 54 54 50581 1 . TYR 55 55 50581 1 . TYR 56 56 50581 1 . LYS 57 57 50581 1 . CYS 58 58 50581 1 . THR 59 59 50581 1 . THR 60 60 50581 1 . ILE 61 61 50581 1 . GLY 62 62 50581 1 . CYS 63 63 50581 1 . PRO 64 64 50581 1 . VAL 65 65 50581 1 . ARG 66 66 50581 1 . LYS 67 67 50581 1 . HIS 68 68 50581 1 . VAL 69 69 50581 1 . GLU 70 70 50581 1 . ARG 71 71 50581 1 . ALA 72 72 50581 1 . SER 73 73 50581 1 . HIS 74 74 50581 1 . ASP 75 75 50581 1 . MET 76 76 50581 1 . ARG 77 77 50581 1 . ALA 78 78 50581 1 . VAL 79 79 50581 1 . ILE 80 80 50581 1 . THR 81 81 50581 1 . THR 82 82 50581 1 . TYR 83 83 50581 1 . GLU 84 84 50581 1 . GLY 85 85 50581 1 . LYS 86 86 50581 1 . HIS 87 87 50581 1 . ASN 88 88 50581 1 . HIS 89 89 50581 1 . ASP 90 90 50581 1 . VAL 91 91 50581 1 . PRO 92 92 50581 1 . ALA 93 93 50581 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 50581 _Entity.ID 2 _Entity.BMRB_code ZN _Entity.Name entity_ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 65.409 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'ZINC ION' BMRB 50581 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 50581 2 ZN 'Three letter code' 50581 2 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 1 ZN $chem_comp_ZN 50581 2 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 50581 _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 . 3702 organism . 'Arabidopsis thaliana' 'Thale cress' . . Eukaryota Viridiplantae Arabidopsis thaliana . . . . . . . . . . . . . 50581 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 50581 _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 . . pET-21a . . . 50581 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 50581 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Zn/q+2 InChI InChI 1.03 50581 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 50581 ZN [Zn++] SMILES CACTVS 3.341 50581 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 50581 ZN [Zn+2] SMILES ACDLabs 10.04 50581 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 50581 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50581 ZN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID zinc 'SYSTEMATIC NAME' ACDLabs 10.04 50581 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 50581 ZN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID ZN ZN ZN ZN . ZN . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 50581 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50581 _Sample.ID 1 _Sample.Name Combined_WRKY33 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 Combined_WRKY33-C '[U-95% 13C; U-95% 15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 50581 1 2 D2O '[U-99% 2H]' . . . . . . 10 . . '% v/v' . . . . 50581 1 3 SIB1 'natural abundance' . . . . . . 1 . . mM . . . . 50581 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 50581 _Sample_condition_list.ID 1 _Sample_condition_list.Name sample_conditions _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' 0.05 . M 50581 1 pH 6.0 . pH 50581 1 pressure 1 . atm 50581 1 temperature 298 . K 50581 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50581 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50581 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50581 _Software.ID 2 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50581 2 'data analysis' . 50581 2 processing . 50581 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 50581 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name specrometer_1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 50581 _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' yes . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50581 1 2 '3D HNCA' yes . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50581 1 3 '3D HN(CO)CA' yes . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50581 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Experiment_name _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 '2D 1H-15N HSQC' wk33_sib1_NC_hsqc_180625.nv . 'NMR experiment directory' . . 50581 1 2 '3D HNCA' hnca.nv . 'NMR experiment directory' . . 50581 1 3 '3D HN(CO)CA' hncoca.nv . 'NMR experiment directory' . . 50581 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 50581 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name Reference_1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.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 0.00 na indirect 0.251449530 . . . . . 50581 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50581 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 50581 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 50581 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Combined_WRKY33-C(331-422) _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' . . . 50581 1 2 '3D HNCA' . . . 50581 1 3 '3D HN(CO)CA' . . . 50581 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 . . 50581 1 2 $software_2 . . 50581 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 ASP CA C 13 54.658 . . . . . . . . 2 D CA . 50581 1 2 . 1 . 1 3 3 ASN H H 1 8.593 . . . . . . . . 3 N HN . 50581 1 3 . 1 . 1 3 3 ASN CA C 13 53.556 . . . . . . . . 3 N CA . 50581 1 4 . 1 . 1 3 3 ASN N N 15 119.014 . . . . . . . . 3 N N . 50581 1 5 . 1 . 1 4 4 GLU H H 1 8.500 . . . . . . . . 4 E HN . 50581 1 6 . 1 . 1 4 4 GLU CA C 13 57.108 . . . . . . . . 4 E CA . 50581 1 7 . 1 . 1 4 4 GLU N N 15 120.817 . . . . . . . . 4 E N . 50581 1 8 . 1 . 1 5 5 THR H H 1 8.249 . . . . . . . . 5 T HN . 50581 1 9 . 1 . 1 5 5 THR CA C 13 62.252 . . . . . . . . 5 T CA . 50581 1 10 . 1 . 1 5 5 THR N N 15 114.402 . . . . . . . . 5 T N . 50581 1 11 . 1 . 1 6 6 ASN H H 1 8.503 . . . . . . . . 6 N HN . 50581 1 12 . 1 . 1 6 6 ASN CA C 13 53.310 . . . . . . . . 6 N CA . 50581 1 13 . 1 . 1 6 6 ASN N N 15 120.900 . . . . . . . . 6 N N . 50581 1 14 . 1 . 1 7 7 GLY H H 1 8.524 . . . . . . . . 7 G HN . 50581 1 15 . 1 . 1 7 7 GLY CA C 13 45.655 . . . . . . . . 7 G CA . 50581 1 16 . 1 . 1 7 7 GLY N N 15 109.533 . . . . . . . . 7 G N . 50581 1 17 . 1 . 1 8 8 GLY CA C 13 45.471 . . . . . . . . 8 G CA . 50581 1 18 . 1 . 1 9 9 ASN H H 1 8.411 . . . . . . . . 9 N HN . 50581 1 19 . 1 . 1 9 9 ASN CA C 13 53.372 . . . . . . . . 9 N CA . 50581 1 20 . 1 . 1 9 9 ASN N N 15 118.645 . . . . . . . . 9 N N . 50581 1 21 . 1 . 1 10 10 GLY H H 1 8.411 . . . . . . . . 10 G HN . 50581 1 22 . 1 . 1 10 10 GLY CA C 13 45.716 . . . . . . . . 10 G CA . 50581 1 23 . 1 . 1 10 10 GLY N N 15 109.148 . . . . . . . . 10 G N . 50581 1 24 . 1 . 1 11 11 GLY H H 1 108.846 . . . . . . . . 11 G HN . 50581 1 25 . 1 . 1 11 11 GLY CA C 13 45.410 . . . . . . . . 11 G CA . 50581 1 26 . 1 . 1 11 11 GLY N N 15 8.331 . . . . . . . . 11 G N . 50581 1 27 . 1 . 1 12 12 GLY H H 1 8.281 . . . . . . . . 12 G HN . 50581 1 28 . 1 . 1 12 12 GLY CA C 13 45.472 . . . . . . . . 12 G CA . 50581 1 29 . 1 . 1 12 12 GLY N N 15 108.569 . . . . . . . . 12 G N . 50581 1 30 . 1 . 1 13 13 SER H H 1 8.283 . . . . . . . . 13 S HN . 50581 1 31 . 1 . 1 13 13 SER CA C 13 58.333 . . . . . . . . 13 S CA . 50581 1 32 . 1 . 1 13 13 SER N N 15 115.689 . . . . . . . . 13 S N . 50581 1 33 . 1 . 1 14 14 LYS CA C 13 56.434 . . . . . . . . 14 K CA . 50581 1 34 . 1 . 1 14 14 LYS N N 15 123.095 . . . . . . . . 14 K N . 50581 1 35 . 1 . 1 15 15 THR H H 1 8.160 . . . . . . . . 15 T HN . 50581 1 36 . 1 . 1 15 15 THR CA C 13 62.191 . . . . . . . . 15 T CA . 50581 1 37 . 1 . 1 15 15 THR N N 15 115.745 . . . . . . . . 15 T N . 50581 1 38 . 1 . 1 16 16 VAL H H 1 8.227 . . . . . . . . 16 V HN . 50581 1 39 . 1 . 1 16 16 VAL CA C 13 62.314 . . . . . . . . 16 V CA . 50581 1 40 . 1 . 1 16 16 VAL N N 15 123.517 . . . . . . . . 16 V N . 50581 1 41 . 1 . 1 17 17 ARG H H 1 8.453 . . . . . . . . 17 R HN . 50581 1 42 . 1 . 1 17 17 ARG CA C 13 55.638 . . . . . . . . 17 R CA . 50581 1 43 . 1 . 1 17 17 ARG N N 15 125.426 . . . . . . . . 17 R N . 50581 1 44 . 1 . 1 18 18 GLU H H 1 8.438 . . . . . . . . 18 E HN . 50581 1 45 . 1 . 1 18 18 GLU CA C 13 54.474 . . . . . . . . 18 E CA . 50581 1 46 . 1 . 1 18 18 GLU N N 15 123.470 . . . . . . . . 18 E N . 50581 1 47 . 1 . 1 19 19 PRO CA C 13 63.110 . . . . . . . . 19 P CA . 50581 1 48 . 1 . 1 20 20 ARG H H 1 8.367 . . . . . . . . 20 R HN . 50581 1 49 . 1 . 1 20 20 ARG CA C 13 56.005 . . . . . . . . 20 R CA . 50581 1 50 . 1 . 1 20 20 ARG N N 15 121.316 . . . . . . . . 20 R N . 50581 1 51 . 1 . 1 21 21 ILE H H 1 8.235 . . . . . . . . 21 I HN . 50581 1 52 . 1 . 1 21 21 ILE N N 15 123.403 . . . . . . . . 21 I N . 50581 1 53 . 1 . 1 22 22 VAL H H 1 8.318 . . . . . . . . 22 V HN . 50581 1 54 . 1 . 1 22 22 VAL CA C 13 62.257 . . . . . . . . 22 V CA . 50581 1 55 . 1 . 1 22 22 VAL N N 15 125.929 . . . . . . . . 22 V N . 50581 1 56 . 1 . 1 23 23 VAL H H 1 8.309 . . . . . . . . 23 V HN . 50581 1 57 . 1 . 1 23 23 VAL CA C 13 62.252 . . . . . . . . 23 V CA . 50581 1 58 . 1 . 1 23 23 VAL N N 15 125.456 . . . . . . . . 23 V N . 50581 1 59 . 1 . 1 24 24 GLN H H 1 8.552 . . . . . . . . 24 Q HN . 50581 1 60 . 1 . 1 24 24 GLN CA C 13 55.805 . . . . . . . . 24 Q CA . 50581 1 61 . 1 . 1 24 24 GLN N N 15 124.934 . . . . . . . . 24 Q N . 50581 1 62 . 1 . 1 27 27 SER H H 1 8.422 . . . . . . . . 27 S HN . 50581 1 63 . 1 . 1 27 27 SER CA C 13 58.333 . . . . . . . . 27 S CA . 50581 1 64 . 1 . 1 27 27 SER N N 15 118.189 . . . . . . . . 27 S N . 50581 1 65 . 1 . 1 29 29 ILE H H 1 7.911 . . . . . . . . 29 I HN . 50581 1 66 . 1 . 1 29 29 ILE CA C 13 61.431 . . . . . . . . 29 I CA . 50581 1 67 . 1 . 1 29 29 ILE N N 15 119.117 . . . . . . . . 29 I N . 50581 1 68 . 1 . 1 31 31 ILE H H 1 7.943 . . . . . . . . 31 I HN . 50581 1 69 . 1 . 1 31 31 ILE CA C 13 61.607 . . . . . . . . 31 I CA . 50581 1 70 . 1 . 1 31 31 ILE N N 15 120.166 . . . . . . . . 31 I N . 50581 1 71 . 1 . 1 34 34 ASP CA C 13 54.975 . . . . . . . . 34 D CA . 50581 1 72 . 1 . 1 35 35 GLY H H 1 8.535 . . . . . . . . 35 G HN . 50581 1 73 . 1 . 1 35 35 GLY CA C 13 45.299 . . . . . . . . 35 G CA . 50581 1 74 . 1 . 1 35 35 GLY N N 15 108.430 . . . . . . . . 35 G N . 50581 1 75 . 1 . 1 36 36 TYR H H 1 8.121 . . . . . . . . 36 Y HN . 50581 1 76 . 1 . 1 36 36 TYR CA C 13 58.193 . . . . . . . . 36 Y CA . 50581 1 77 . 1 . 1 36 36 TYR N N 15 117.856 . . . . . . . . 36 Y N . 50581 1 78 . 1 . 1 37 37 ARG H H 1 9.036 . . . . . . . . 37 R HN . 50581 1 79 . 1 . 1 37 37 ARG CA C 13 55.090 . . . . . . . . 37 R CA . 50581 1 80 . 1 . 1 37 37 ARG N N 15 121.176 . . . . . . . . 37 R N . 50581 1 81 . 1 . 1 38 38 TRP H H 1 8.269 . . . . . . . . 38 W HN . 50581 1 82 . 1 . 1 38 38 TRP CA C 13 55.943 . . . . . . . . 38 W CA . 50581 1 83 . 1 . 1 38 38 TRP N N 15 120.005 . . . . . . . . 38 W N . 50581 1 84 . 1 . 1 39 39 ARG H H 1 9.472 . . . . . . . . 39 R HN . 50581 1 85 . 1 . 1 39 39 ARG CA C 13 54.413 . . . . . . . . 39 R CA . 50581 1 86 . 1 . 1 39 39 ARG N N 15 122.069 . . . . . . . . 39 R N . 50581 1 87 . 1 . 1 40 40 LYS H H 1 9.336 . . . . . . . . 40 K HN . 50581 1 88 . 1 . 1 40 40 LYS CA C 13 56.802 . . . . . . . . 40 K CA . 50581 1 89 . 1 . 1 40 40 LYS N N 15 130.437 . . . . . . . . 40 K N . 50581 1 90 . 1 . 1 41 41 TYR H H 1 8.933 . . . . . . . . 41 Y HN . 50581 1 91 . 1 . 1 41 41 TYR CA C 13 56.802 . . . . . . . . 41 Y CA . 50581 1 92 . 1 . 1 41 41 TYR N N 15 123.817 . . . . . . . . 41 Y N . 50581 1 93 . 1 . 1 42 42 GLY H H 1 7.288 . . . . . . . . 42 G HN . 50581 1 94 . 1 . 1 42 42 GLY CA C 13 45.532 . . . . . . . . 42 G CA . 50581 1 95 . 1 . 1 42 42 GLY N N 15 108.410 . . . . . . . . 42 G N . 50581 1 96 . 1 . 1 43 43 GLN H H 1 8.347 . . . . . . . . 43 Q HN . 50581 1 97 . 1 . 1 43 43 GLN CA C 13 55.239 . . . . . . . . 43 Q CA . 50581 1 98 . 1 . 1 43 43 GLN N N 15 118.642 . . . . . . . . 43 Q N . 50581 1 99 . 1 . 1 44 44 LYS H H 1 9.091 . . . . . . . . 44 K HN . 50581 1 100 . 1 . 1 44 44 LYS CA C 13 55.515 . . . . . . . . 44 K CA . 50581 1 101 . 1 . 1 44 44 LYS N N 15 123.352 . . . . . . . . 44 K N . 50581 1 102 . 1 . 1 45 45 VAL H H 1 8.443 . . . . . . . . 45 V HN . 50581 1 103 . 1 . 1 45 45 VAL CA C 13 62.550 . . . . . . . . 45 V CA . 50581 1 104 . 1 . 1 45 45 VAL N N 15 123.730 . . . . . . . . 45 V N . 50581 1 105 . 1 . 1 46 46 VAL H H 1 9.264 . . . . . . . . 46 V HN . 50581 1 106 . 1 . 1 46 46 VAL CA C 13 61.028 . . . . . . . . 46 V CA . 50581 1 107 . 1 . 1 46 46 VAL N N 15 129.205 . . . . . . . . 46 V N . 50581 1 108 . 1 . 1 47 47 LYS H H 1 8.395 . . . . . . . . 47 K HN . 50581 1 109 . 1 . 1 47 47 LYS CA C 13 58.210 . . . . . . . . 47 K CA . 50581 1 110 . 1 . 1 47 47 LYS N N 15 125.506 . . . . . . . . 47 K N . 50581 1 111 . 1 . 1 48 48 GLY H H 1 8.661 . . . . . . . . 48 G HN . 50581 1 112 . 1 . 1 48 48 GLY CA C 13 45.165 . . . . . . . . 48 G CA . 50581 1 113 . 1 . 1 48 48 GLY N N 15 112.978 . . . . . . . . 48 G N . 50581 1 114 . 1 . 1 49 49 ASN H H 1 7.811 . . . . . . . . 49 N HN . 50581 1 115 . 1 . 1 49 49 ASN CA C 13 49.942 . . . . . . . . 49 N CA . 50581 1 116 . 1 . 1 49 49 ASN N N 15 119.249 . . . . . . . . 49 N N . 50581 1 117 . 1 . 1 50 50 PRO CA C 13 63.784 . . . . . . . . 50 P CA . 50581 1 118 . 1 . 1 51 51 ASN H H 1 8.116 . . . . . . . . 51 N HN . 50581 1 119 . 1 . 1 51 51 ASN CA C 13 51.106 . . . . . . . . 51 N CA . 50581 1 120 . 1 . 1 51 51 ASN N N 15 119.064 . . . . . . . . 51 N N . 50581 1 121 . 1 . 1 52 52 PRO CA C 13 62.900 . . . . . . . . 52 P CA . 50581 1 122 . 1 . 1 53 53 ARG H H 1 8.796 . . . . . . . . 53 R HN . 50581 1 123 . 1 . 1 53 53 ARG CA C 13 54.780 . . . . . . . . 53 R CA . 50581 1 124 . 1 . 1 53 53 ARG N N 15 123.702 . . . . . . . . 53 R N . 50581 1 125 . 1 . 1 54 54 SER H H 1 8.864 . . . . . . . . 54 S HN . 50581 1 126 . 1 . 1 54 54 SER CA C 13 58.761 . . . . . . . . 54 S CA . 50581 1 127 . 1 . 1 55 55 TYR CA C 13 57.196 . . . . . . . . 55 Y CA . 50581 1 128 . 1 . 1 56 56 TYR CA C 13 57.169 . . . . . . . . 56 Y CA . 50581 1 129 . 1 . 1 56 56 TYR N N 15 119.446 . . . . . . . . 56 Y N . 50581 1 130 . 1 . 1 57 57 LYS H H 1 9.614 . . . . . . . . 57 K HN . 50581 1 131 . 1 . 1 57 57 LYS CA C 13 54.413 . . . . . . . . 57 K CA . 50581 1 132 . 1 . 1 57 57 LYS N N 15 121.131 . . . . . . . . 57 K N . 50581 1 133 . 1 . 1 58 58 CYS H H 1 8.038 . . . . . . . . 58 C HN . 50581 1 134 . 1 . 1 58 58 CYS CA C 13 60.415 . . . . . . . . 58 C CA . 50581 1 135 . 1 . 1 58 58 CYS N N 15 128.693 . . . . . . . . 58 C N . 50581 1 136 . 1 . 1 59 59 THR H H 1 8.152 . . . . . . . . 59 T HN . 50581 1 137 . 1 . 1 59 59 THR CA C 13 63.539 . . . . . . . . 59 T CA . 50581 1 138 . 1 . 1 59 59 THR N N 15 117.470 . . . . . . . . 59 T N . 50581 1 139 . 1 . 1 60 60 THR H H 1 8.693 . . . . . . . . 60 T HN . 50581 1 140 . 1 . 1 60 60 THR CA C 13 65.560 . . . . . . . . 60 T CA . 50581 1 141 . 1 . 1 60 60 THR N N 15 125.182 . . . . . . . . 60 T N . 50581 1 142 . 1 . 1 61 61 ILE H H 1 8.576 . . . . . . . . 61 I HN . 50581 1 143 . 1 . 1 61 61 ILE CA C 13 62.987 . . . . . . . . 61 I CA . 50581 1 144 . 1 . 1 61 61 ILE N N 15 131.441 . . . . . . . . 61 I N . 50581 1 145 . 1 . 1 62 62 GLY H H 1 8.956 . . . . . . . . 62 G HN . 50581 1 146 . 1 . 1 62 62 GLY CA C 13 45.104 . . . . . . . . 62 G CA . 50581 1 147 . 1 . 1 62 62 GLY N N 15 116.030 . . . . . . . . 62 G N . 50581 1 148 . 1 . 1 63 63 CYS H H 1 8.020 . . . . . . . . 63 C HN . 50581 1 149 . 1 . 1 63 63 CYS CA C 13 56.373 . . . . . . . . 63 C CA . 50581 1 150 . 1 . 1 63 63 CYS N N 15 125.367 . . . . . . . . 63 C N . 50581 1 151 . 1 . 1 64 64 PRO CA C 13 63.223 . . . . . . . . 64 P CA . 50581 1 152 . 1 . 1 65 65 VAL H H 1 8.213 . . . . . . . . 65 V HN . 50581 1 153 . 1 . 1 65 65 VAL CA C 13 66.111 . . . . . . . . 65 V CA . 50581 1 154 . 1 . 1 65 65 VAL N N 15 122.687 . . . . . . . . 65 V N . 50581 1 155 . 1 . 1 66 66 ARG H H 1 8.645 . . . . . . . . 66 R HN . 50581 1 156 . 1 . 1 66 66 ARG CA C 13 54.658 . . . . . . . . 66 R CA . 50581 1 157 . 1 . 1 66 66 ARG N N 15 126.898 . . . . . . . . 66 R N . 50581 1 158 . 1 . 1 67 67 LYS H H 1 9.105 . . . . . . . . 67 K HN . 50581 1 159 . 1 . 1 67 67 LYS CA C 13 54.691 . . . . . . . . 67 K CA . 50581 1 160 . 1 . 1 67 67 LYS N N 15 120.859 . . . . . . . . 67 K N . 50581 1 161 . 1 . 1 68 68 HIS H H 1 8.576 . . . . . . . . 68 H HN . 50581 1 162 . 1 . 1 68 68 HIS CA C 13 53.490 . . . . . . . . 68 H CA . 50581 1 163 . 1 . 1 68 68 HIS N N 15 120.004 . . . . . . . . 68 H N . 50581 1 164 . 1 . 1 69 69 VAL H H 1 8.701 . . . . . . . . 69 V HN . 50581 1 165 . 1 . 1 69 69 VAL CA C 13 61.579 . . . . . . . . 69 V CA . 50581 1 166 . 1 . 1 69 69 VAL N N 15 120.312 . . . . . . . . 69 V N . 50581 1 167 . 1 . 1 70 70 GLU H H 1 8.777 . . . . . . . . 70 E HN . 50581 1 168 . 1 . 1 70 70 GLU CA C 13 53.494 . . . . . . . . 70 E CA . 50581 1 169 . 1 . 1 70 70 GLU N N 15 124.956 . . . . . . . . 70 E N . 50581 1 170 . 1 . 1 71 71 ARG CA C 13 56.128 . . . . . . . . 71 R CA . 50581 1 171 . 1 . 1 72 72 ALA H H 1 8.368 . . . . . . . . 72 A HN . 50581 1 172 . 1 . 1 72 72 ALA CA C 13 52.392 . . . . . . . . 72 A CA . 50581 1 173 . 1 . 1 72 72 ALA N N 15 126.755 . . . . . . . . 72 A N . 50581 1 174 . 1 . 1 73 73 SER H H 1 8.645 . . . . . . . . 73 S HN . 50581 1 175 . 1 . 1 73 73 SER CA C 13 60.783 . . . . . . . . 73 S CA . 50581 1 176 . 1 . 1 73 73 SER N N 15 116.328 . . . . . . . . 73 S N . 50581 1 177 . 1 . 1 74 74 HIS CA C 13 56.250 . . . . . . . . 74 H CA . 50581 1 178 . 1 . 1 75 75 ASP H H 1 6.573 . . . . . . . . 75 D HN . 50581 1 179 . 1 . 1 75 75 ASP CA C 13 53.739 . . . . . . . . 75 D CA . 50581 1 180 . 1 . 1 75 75 ASP N N 15 118.062 . . . . . . . . 75 D N . 50581 1 181 . 1 . 1 76 76 MET H H 1 8.649 . . . . . . . . 76 M HN . 50581 1 182 . 1 . 1 76 76 MET CA C 13 57.108 . . . . . . . . 76 M CA . 50581 1 183 . 1 . 1 76 76 MET N N 15 122.327 . . . . . . . . 76 M N . 50581 1 184 . 1 . 1 77 77 ARG H H 1 8.100 . . . . . . . . 77 R HN . 50581 1 185 . 1 . 1 77 77 ARG CA C 13 57.189 . . . . . . . . 77 R CA . 50581 1 186 . 1 . 1 77 77 ARG N N 15 117.859 . . . . . . . . 77 R N . 50581 1 187 . 1 . 1 78 78 ALA H H 1 8.042 . . . . . . . . 78 A HN . 50581 1 188 . 1 . 1 78 78 ALA CA C 13 50.432 . . . . . . . . 78 A CA . 50581 1 189 . 1 . 1 78 78 ALA N N 15 120.289 . . . . . . . . 78 A N . 50581 1 190 . 1 . 1 79 79 VAL H H 1 8.814 . . . . . . . . 79 V HN . 50581 1 191 . 1 . 1 79 79 VAL CA C 13 61.518 . . . . . . . . 79 V CA . 50581 1 192 . 1 . 1 79 79 VAL N N 15 120.664 . . . . . . . . 79 V N . 50581 1 193 . 1 . 1 80 80 ILE H H 1 9.557 . . . . . . . . 80 I HN . 50581 1 194 . 1 . 1 80 80 ILE CA C 13 60.660 . . . . . . . . 80 I CA . 50581 1 195 . 1 . 1 80 80 ILE N N 15 127.463 . . . . . . . . 80 I N . 50581 1 196 . 1 . 1 81 81 THR H H 1 9.084 . . . . . . . . 81 T HN . 50581 1 197 . 1 . 1 81 81 THR CA C 13 61.762 . . . . . . . . 81 T CA . 50581 1 198 . 1 . 1 81 81 THR N N 15 124.582 . . . . . . . . 81 T N . 50581 1 199 . 1 . 1 82 82 THR H H 1 9.036 . . . . . . . . 82 T HN . 50581 1 200 . 1 . 1 82 82 THR CA C 13 61.762 . . . . . . . . 82 T CA . 50581 1 201 . 1 . 1 82 82 THR N N 15 127.924 . . . . . . . . 82 T N . 50581 1 202 . 1 . 1 83 83 TYR H H 1 9.510 . . . . . . . . 83 Y HN . 50581 1 203 . 1 . 1 83 83 TYR CA C 13 57.720 . . . . . . . . 83 Y CA . 50581 1 204 . 1 . 1 83 83 TYR N N 15 123.944 . . . . . . . . 83 Y N . 50581 1 205 . 1 . 1 84 84 GLU H H 1 9.120 . . . . . . . . 84 E HN . 50581 1 206 . 1 . 1 84 84 GLU CA C 13 57.561 . . . . . . . . 84 E CA . 50581 1 207 . 1 . 1 84 84 GLU N N 15 123.068 . . . . . . . . 84 E N . 50581 1 208 . 1 . 1 85 85 GLY H H 1 8.412 . . . . . . . . 85 G HN . 50581 1 209 . 1 . 1 85 85 GLY CA C 13 43.918 . . . . . . . . 85 G CA . 50581 1 210 . 1 . 1 85 85 GLY N N 15 110.256 . . . . . . . . 85 G N . 50581 1 211 . 1 . 1 86 86 LYS H H 1 7.808 . . . . . . . . 86 K HN . 50581 1 212 . 1 . 1 86 86 LYS CA C 13 53.923 . . . . . . . . 86 K CA . 50581 1 213 . 1 . 1 86 86 LYS N N 15 116.136 . . . . . . . . 86 K N . 50581 1 214 . 1 . 1 87 87 HIS H H 1 8.444 . . . . . . . . 87 H HN . 50581 1 215 . 1 . 1 87 87 HIS CA C 13 57.230 . . . . . . . . 87 H CA . 50581 1 216 . 1 . 1 87 87 HIS N N 15 121.896 . . . . . . . . 87 H N . 50581 1 217 . 1 . 1 88 88 ASN H H 1 8.010 . . . . . . . . 88 N HN . 50581 1 218 . 1 . 1 88 88 ASN CA C 13 50.738 . . . . . . . . 88 N CA . 50581 1 219 . 1 . 1 88 88 ASN N N 15 121.585 . . . . . . . . 88 N N . 50581 1 220 . 1 . 1 89 89 HIS H H 1 6.670 . . . . . . . . 89 H HN . 50581 1 221 . 1 . 1 89 89 HIS CA C 13 53.066 . . . . . . . . 89 H CA . 50581 1 222 . 1 . 1 89 89 HIS N N 15 110.960 . . . . . . . . 89 H N . 50581 1 223 . 1 . 1 90 90 ASP H H 1 8.952 . . . . . . . . 90 D HN . 50581 1 224 . 1 . 1 90 90 ASP CA C 13 53.556 . . . . . . . . 90 D CA . 50581 1 225 . 1 . 1 90 90 ASP N N 15 119.934 . . . . . . . . 90 D N . 50581 1 226 . 1 . 1 91 91 VAL H H 1 8.587 . . . . . . . . 91 V HN . 50581 1 227 . 1 . 1 91 91 VAL CA C 13 60.635 . . . . . . . . 91 V CA . 50581 1 228 . 1 . 1 91 91 VAL N N 15 122.856 . . . . . . . . 91 V N . 50581 1 229 . 1 . 1 92 92 PRO CA C 13 63.661 . . . . . . . . 92 P CA . 50581 1 230 . 1 . 1 93 93 ALA H H 1 8.152 . . . . . . . . 93 A HN . 50581 1 231 . 1 . 1 93 93 ALA CA C 13 52.147 . . . . . . . . 93 A CA . 50581 1 232 . 1 . 1 93 93 ALA N N 15 124.009 . . . . . . . . 93 A N . 50581 1 stop_ save_