data_53751 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53751 _Entry.Title ; Backbone 1H and 15N Chemical Shift Assignments for the CheA P1 domain from Escherichia coli with ATP ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2026-04-30 _Entry.Accession_date 2026-04-30 _Entry.Last_release_date 2026-05-01 _Entry.Original_release_date 2026-05-01 _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 Katherine Lu-Diaz . W. . . 53751 2 Jian Huang . . . . 53751 3 Jianhan Chen . . . . 53751 4 Jasna Fejzo . . . . 53751 5 Lynmarie Thompson . K. . . 53751 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53751 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 107 53751 '1H chemical shifts' 107 53751 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 . . 2026-09-02 . original BMRB . 53751 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 53742 ; Backbone 1H and 15N Chemical Shift Assignments for the CheA P1 domain from Escherichia coli with Kinase-OFF chemotaxis signaling complexes and AMPPCP ; 53751 BMRB 53743 ; Backbone 1H and 15N Chemical Shift Assignments for the CheA P1 domain from Escherichia coli with Kinase-OFF chemotaxis signaling complexes ; 53751 BMRB 53744 'Backbone 1H and 15N Chemical Shift Assignments for the CheA P1 domain from Escherichia coli with 7.5% PEG and 420uM ZnCl2' 53751 BMRB 53745 ; Backbone 1H and 15N Chemical Shift Assignments for the CheA P1 domain from Escherichia coli with Kinase-ON chemotaxis signaling complexes (2%PEG, 420uM ZnCl2) and AMPPCP ; 53751 BMRB 53746 ; Backbone 1H and 15N Chemical Shift Assignments for the CheA P1 domain from Escherichia coli with Kinase-ON chemotaxis signaling complexes (2%PEG, 420uM ZnCl2) ; 53751 BMRB 53747 'Backbone 1H and 15N Chemical Shift Assignments for the CheA P1 domain from Escherichia coli with 2% PEG and 420uM ZnCl2' 53751 BMRB 53748 'Backbone 1H and 15N Chemical Shift Assignments for the CheA P1 domain from Escherichia coli with CheA-P3P4P5' 53751 BMRB 53749 'Backbone 1H and 15N Chemical Shift Assignments for the CheA P1 domain from Escherichia coli' 53751 BMRB 53750 'Backbone 1H and 15N Chemical Shift Assignments for the CheA P1 domain from Escherichia coli with AMPPCP' 53751 BMRB 53752 'Backbone 1H and 15N Chemical Shift Assignments for the U-15N CheA P1 domain from Escherichia coli' 53751 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53751 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 42093153 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Chemotaxis kinase CheA is regulated by modulating interdomain interactions ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biophys. J.' _Citation.Journal_name_full 'Biophysical journal' _Citation.Journal_volume 125 _Citation.Journal_issue 13 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1542-0086 _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 3261 _Citation.Page_last 3276 _Citation.Year 2026 _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 Katherine Lu-Diaz . W. . . 53751 1 2 Jian Huang . . . . 53751 1 3 Jianhan Chen . . . . 53751 1 4 Jasna Fejzo . . . . 53751 1 5 Lynmarie Thompson . . . . 53751 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53751 _Assembly.ID 1 _Assembly.Name 'CheA P1 + ATP' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange yes _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 'CheA P1' 1 $entity_1 . . yes native no yes . . . 53751 1 2 ATP 2 $entity_2 . . no native no yes . . . 53751 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53751 _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 ; MSMDISDFYQTFFDEADELL ADMEQHLLVLQPEAPDAEQL NAIFRAAHSIKGGAGTFGFS VLQETTHLMENLLDEARRGE MQLNTDIINLFLETKDIMQE QLDAYKQSQEPDAASFDYIC QALRQLALEAKGET ; _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 134 _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 15200 _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 . 53751 1 2 . SER . 53751 1 3 . MET . 53751 1 4 . ASP . 53751 1 5 . ILE . 53751 1 6 . SER . 53751 1 7 . ASP . 53751 1 8 . PHE . 53751 1 9 . TYR . 53751 1 10 . GLN . 53751 1 11 . THR . 53751 1 12 . PHE . 53751 1 13 . PHE . 53751 1 14 . ASP . 53751 1 15 . GLU . 53751 1 16 . ALA . 53751 1 17 . ASP . 53751 1 18 . GLU . 53751 1 19 . LEU . 53751 1 20 . LEU . 53751 1 21 . ALA . 53751 1 22 . ASP . 53751 1 23 . MET . 53751 1 24 . GLU . 53751 1 25 . GLN . 53751 1 26 . HIS . 53751 1 27 . LEU . 53751 1 28 . LEU . 53751 1 29 . VAL . 53751 1 30 . LEU . 53751 1 31 . GLN . 53751 1 32 . PRO . 53751 1 33 . GLU . 53751 1 34 . ALA . 53751 1 35 . PRO . 53751 1 36 . ASP . 53751 1 37 . ALA . 53751 1 38 . GLU . 53751 1 39 . GLN . 53751 1 40 . LEU . 53751 1 41 . ASN . 53751 1 42 . ALA . 53751 1 43 . ILE . 53751 1 44 . PHE . 53751 1 45 . ARG . 53751 1 46 . ALA . 53751 1 47 . ALA . 53751 1 48 . HIS . 53751 1 49 . SER . 53751 1 50 . ILE . 53751 1 51 . LYS . 53751 1 52 . GLY . 53751 1 53 . GLY . 53751 1 54 . ALA . 53751 1 55 . GLY . 53751 1 56 . THR . 53751 1 57 . PHE . 53751 1 58 . GLY . 53751 1 59 . PHE . 53751 1 60 . SER . 53751 1 61 . VAL . 53751 1 62 . LEU . 53751 1 63 . GLN . 53751 1 64 . GLU . 53751 1 65 . THR . 53751 1 66 . THR . 53751 1 67 . HIS . 53751 1 68 . LEU . 53751 1 69 . MET . 53751 1 70 . GLU . 53751 1 71 . ASN . 53751 1 72 . LEU . 53751 1 73 . LEU . 53751 1 74 . ASP . 53751 1 75 . GLU . 53751 1 76 . ALA . 53751 1 77 . ARG . 53751 1 78 . ARG . 53751 1 79 . GLY . 53751 1 80 . GLU . 53751 1 81 . MET . 53751 1 82 . GLN . 53751 1 83 . LEU . 53751 1 84 . ASN . 53751 1 85 . THR . 53751 1 86 . ASP . 53751 1 87 . ILE . 53751 1 88 . ILE . 53751 1 89 . ASN . 53751 1 90 . LEU . 53751 1 91 . PHE . 53751 1 92 . LEU . 53751 1 93 . GLU . 53751 1 94 . THR . 53751 1 95 . LYS . 53751 1 96 . ASP . 53751 1 97 . ILE . 53751 1 98 . MET . 53751 1 99 . GLN . 53751 1 100 . GLU . 53751 1 101 . GLN . 53751 1 102 . LEU . 53751 1 103 . ASP . 53751 1 104 . ALA . 53751 1 105 . TYR . 53751 1 106 . LYS . 53751 1 107 . GLN . 53751 1 108 . SER . 53751 1 109 . GLN . 53751 1 110 . GLU . 53751 1 111 . PRO . 53751 1 112 . ASP . 53751 1 113 . ALA . 53751 1 114 . ALA . 53751 1 115 . SER . 53751 1 116 . PHE . 53751 1 117 . ASP . 53751 1 118 . TYR . 53751 1 119 . ILE . 53751 1 120 . CYS . 53751 1 121 . GLN . 53751 1 122 . ALA . 53751 1 123 . LEU . 53751 1 124 . ARG . 53751 1 125 . GLN . 53751 1 126 . LEU . 53751 1 127 . ALA . 53751 1 128 . LEU . 53751 1 129 . GLU . 53751 1 130 . ALA . 53751 1 131 . LYS . 53751 1 132 . GLY . 53751 1 133 . GLU . 53751 1 134 . THR . 53751 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 53751 1 . SER 2 2 53751 1 . MET 3 3 53751 1 . ASP 4 4 53751 1 . ILE 5 5 53751 1 . SER 6 6 53751 1 . ASP 7 7 53751 1 . PHE 8 8 53751 1 . TYR 9 9 53751 1 . GLN 10 10 53751 1 . THR 11 11 53751 1 . PHE 12 12 53751 1 . PHE 13 13 53751 1 . ASP 14 14 53751 1 . GLU 15 15 53751 1 . ALA 16 16 53751 1 . ASP 17 17 53751 1 . GLU 18 18 53751 1 . LEU 19 19 53751 1 . LEU 20 20 53751 1 . ALA 21 21 53751 1 . ASP 22 22 53751 1 . MET 23 23 53751 1 . GLU 24 24 53751 1 . GLN 25 25 53751 1 . HIS 26 26 53751 1 . LEU 27 27 53751 1 . LEU 28 28 53751 1 . VAL 29 29 53751 1 . LEU 30 30 53751 1 . GLN 31 31 53751 1 . PRO 32 32 53751 1 . GLU 33 33 53751 1 . ALA 34 34 53751 1 . PRO 35 35 53751 1 . ASP 36 36 53751 1 . ALA 37 37 53751 1 . GLU 38 38 53751 1 . GLN 39 39 53751 1 . LEU 40 40 53751 1 . ASN 41 41 53751 1 . ALA 42 42 53751 1 . ILE 43 43 53751 1 . PHE 44 44 53751 1 . ARG 45 45 53751 1 . ALA 46 46 53751 1 . ALA 47 47 53751 1 . HIS 48 48 53751 1 . SER 49 49 53751 1 . ILE 50 50 53751 1 . LYS 51 51 53751 1 . GLY 52 52 53751 1 . GLY 53 53 53751 1 . ALA 54 54 53751 1 . GLY 55 55 53751 1 . THR 56 56 53751 1 . PHE 57 57 53751 1 . GLY 58 58 53751 1 . PHE 59 59 53751 1 . SER 60 60 53751 1 . VAL 61 61 53751 1 . LEU 62 62 53751 1 . GLN 63 63 53751 1 . GLU 64 64 53751 1 . THR 65 65 53751 1 . THR 66 66 53751 1 . HIS 67 67 53751 1 . LEU 68 68 53751 1 . MET 69 69 53751 1 . GLU 70 70 53751 1 . ASN 71 71 53751 1 . LEU 72 72 53751 1 . LEU 73 73 53751 1 . ASP 74 74 53751 1 . GLU 75 75 53751 1 . ALA 76 76 53751 1 . ARG 77 77 53751 1 . ARG 78 78 53751 1 . GLY 79 79 53751 1 . GLU 80 80 53751 1 . MET 81 81 53751 1 . GLN 82 82 53751 1 . LEU 83 83 53751 1 . ASN 84 84 53751 1 . THR 85 85 53751 1 . ASP 86 86 53751 1 . ILE 87 87 53751 1 . ILE 88 88 53751 1 . ASN 89 89 53751 1 . LEU 90 90 53751 1 . PHE 91 91 53751 1 . LEU 92 92 53751 1 . GLU 93 93 53751 1 . THR 94 94 53751 1 . LYS 95 95 53751 1 . ASP 96 96 53751 1 . ILE 97 97 53751 1 . MET 98 98 53751 1 . GLN 99 99 53751 1 . GLU 100 100 53751 1 . GLN 101 101 53751 1 . LEU 102 102 53751 1 . ASP 103 103 53751 1 . ALA 104 104 53751 1 . TYR 105 105 53751 1 . LYS 106 106 53751 1 . GLN 107 107 53751 1 . SER 108 108 53751 1 . GLN 109 109 53751 1 . GLU 110 110 53751 1 . PRO 111 111 53751 1 . ASP 112 112 53751 1 . ALA 113 113 53751 1 . ALA 114 114 53751 1 . SER 115 115 53751 1 . PHE 116 116 53751 1 . ASP 117 117 53751 1 . TYR 118 118 53751 1 . ILE 119 119 53751 1 . CYS 120 120 53751 1 . GLN 121 121 53751 1 . ALA 122 122 53751 1 . LEU 123 123 53751 1 . ARG 124 124 53751 1 . GLN 125 125 53751 1 . LEU 126 126 53751 1 . ALA 127 127 53751 1 . LEU 128 128 53751 1 . GLU 129 129 53751 1 . ALA 130 130 53751 1 . LYS 131 131 53751 1 . GLY 132 132 53751 1 . GLU 133 133 53751 1 . THR 134 134 53751 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 53751 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _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 no _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID ATP _Entity.Nonpolymer_comp_label $chem_comp_ATP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not available' _Entity.Src_method . _Entity.Parent_entity_ID 2 _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 . ATP $chem_comp_ATP 53751 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 53751 _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 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 53751 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 53751 _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 . . pTEV-CheA-P1 . . . 53751 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ATP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ATP _Chem_comp.Entry_ID 53751 _Chem_comp.ID ATP _Chem_comp.Provenance PDB _Chem_comp.Name ADENOSINE-5'-TRIPHOSPHATE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ATP _Chem_comp.PDB_code ATP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ATP _Chem_comp.Number_atoms_all 47 _Chem_comp.Number_atoms_nh 31 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 ; _Chem_comp.Mon_nstd_flag no _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 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H16 N5 O13 P3' _Chem_comp.Formula_weight 507.181 _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 1B0U _Chem_comp.Processing_site EBI _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/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 ; InChI InChI 1.03 53751 ATP Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O SMILES_CANONICAL CACTVS 3.341 53751 ATP Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O SMILES CACTVS 3.341 53751 ATP O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O SMILES ACDLabs 10.04 53751 ATP ZKHQWZAMYRWXGA-KQYNXXCUSA-N InChIKey InChI 1.03 53751 ATP c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 53751 ATP c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 53751 ATP 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 '[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 53751 ATP "adenosine 5'-(tetrahydrogen triphosphate)" 'SYSTEMATIC NAME' ACDLabs 10.04 53751 ATP 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 PG PG PG PG . P . . N 0 . . . 1 N N . . . . 46.107 . 45.182 . 56.950 . 1.200 -0.226 -6.850 1 . 53751 ATP O1G O1G O1G O1G . O . . N 0 . . . 1 N N . . . . 45.779 . 46.330 . 56.052 . 1.740 1.140 -6.672 2 . 53751 ATP O2G O2G O2G O2G . O . . N 0 . . . 1 N N . . . . 47.382 . 44.497 . 56.626 . 2.123 -1.036 -7.891 3 . 53751 ATP O3G O3G O3G O3G . O . . N 0 . . . 1 N N . . . . 45.972 . 45.530 . 58.375 . -0.302 -0.139 -7.421 4 . 53751 ATP PB PB PB PB . P . . R 0 . . . 1 N N . . . . 43.911 . 43.740 . 55.655 . 0.255 -0.130 -4.446 5 . 53751 ATP O1B O1B O1B O1B . O . . N 0 . . . 1 N N . . . . 42.975 . 42.722 . 55.986 . 0.810 1.234 -4.304 6 . 53751 ATP O2B O2B O2B O2B . O . . N 0 . . . 1 N N . . . . 43.603 . 44.767 . 54.678 . -1.231 -0.044 -5.057 7 . 53751 ATP O3B O3B O3B O3B . O . . N 0 . . . 1 N N . . . . 45.041 . 44.015 . 56.738 . 1.192 -0.990 -5.433 8 . 53751 ATP PA PA PA PA . P . . R 0 . . . 1 N N . . . . 45.228 . 42.669 . 53.257 . -0.745 0.068 -2.071 9 . 53751 ATP O1A O1A O1A O1A . O . . N 0 . . . 1 N N . . . . 46.380 . 43.396 . 52.788 . -2.097 0.143 -2.669 10 . 53751 ATP O2A O2A O2A O2A . O . . N 0 . . . 1 N N . . . . 44.183 . 42.190 . 52.351 . -0.125 1.549 -1.957 11 . 53751 ATP O3A O3A O3A O3A . O . . N 0 . . . 1 N N . . . . 44.917 . 42.716 . 54.789 . 0.203 -0.840 -3.002 12 . 53751 ATP O5' O5' O5' O5* . O . . N 0 . . . 1 N N . . . . 46.172 . 41.568 . 53.302 . -0.844 -0.587 -0.604 13 . 53751 ATP C5' C5' C5' C5* . C . . N 0 . . . 1 N N . . . . 46.609 . 40.422 . 53.542 . -1.694 0.260 0.170 14 . 53751 ATP C4' C4' C4' C4* . C . . R 0 . . . 1 N N . . . . 46.520 . 38.989 . 53.364 . -1.831 -0.309 1.584 15 . 53751 ATP O4' O4' O4' O4* . O . . N 0 . . . 1 N N . . . . 46.785 . 38.908 . 51.948 . -0.542 -0.355 2.234 16 . 53751 ATP C3' C3' C3' C3* . C . . S 0 . . . 1 N N . . . . 47.808 . 38.874 . 54.112 . -2.683 0.630 2.465 17 . 53751 ATP O3' O3' O3' O3* . O . . N 0 . . . 1 N N . . . . 47.713 . 38.357 . 55.423 . -4.033 0.165 2.534 18 . 53751 ATP C2' C2' C2' C2* . C . . R 0 . . . 1 N N . . . . 48.719 . 38.116 . 53.139 . -2.011 0.555 3.856 19 . 53751 ATP O2' O2' O2' O2* . O . . N 0 . . . 1 N N . . . . 48.632 . 36.737 . 53.425 . -2.926 0.043 4.827 20 . 53751 ATP C1' C1' C1' C1* . C . . R 0 . . . 1 N N . . . . 48.133 . 38.409 . 51.721 . -0.830 -0.418 3.647 21 . 53751 ATP N9 N9 N9 N9 . N . . N 0 . . . 1 Y N . . . . 48.846 . 39.464 . 50.986 . 0.332 0.015 4.425 22 . 53751 ATP C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 48.616 . 40.842 . 50.945 . 1.302 0.879 4.012 23 . 53751 ATP N7 N7 N7 N7 . N . . N 0 . . . 1 Y N . . . . 49.425 . 41.489 . 50.165 . 2.184 1.042 4.955 24 . 53751 ATP C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 50.232 . 40.470 . 49.664 . 1.833 0.300 6.033 25 . 53751 ATP C6 C6 C6 C6 . C . . N 0 . . . 1 Y N . . . . 51.308 . 40.466 . 48.731 . 2.391 0.077 7.303 26 . 53751 ATP N6 N6 N6 N6 . N . . N 0 . . . 1 N N . . . . 51.721 . 41.568 . 48.129 . 3.564 0.706 7.681 27 . 53751 ATP N1 N1 N1 N1 . N . . N 0 . . . 1 Y N . . . . 51.912 . 39.274 . 48.447 . 1.763 -0.747 8.135 28 . 53751 ATP C2 C2 C2 C2 . C . . N 0 . . . 1 Y N . . . . 51.493 . 38.151 . 49.029 . 0.644 -1.352 7.783 29 . 53751 ATP N3 N3 N3 N3 . N . . N 0 . . . 1 Y N . . . . 50.491 . 38.016 . 49.900 . 0.088 -1.178 6.602 30 . 53751 ATP C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 49.892 . 39.253 . 50.171 . 0.644 -0.371 5.704 31 . 53751 ATP HOG2 HOG2 HOG2 2HOG . H . . N 0 . . . 0 N N . . . . 47.590 . 43.767 . 57.197 . 2.100 -0.546 -8.725 32 . 53751 ATP HOG3 HOG3 HOG3 3HOG . H . . N 0 . . . 0 N N . . . . 46.180 . 44.800 . 58.946 . -0.616 -1.048 -7.522 33 . 53751 ATP HOB2 HOB2 HOB2 2HOB . H . . N 0 . . . 0 N N . . . . 44.228 . 45.447 . 54.456 . -1.554 -0.952 -5.132 34 . 53751 ATP HOA2 HOA2 HOA2 2HOA . H . . N 0 . . . 0 N N . . . . 43.423 . 41.710 . 52.660 . 0.752 1.455 -1.563 35 . 53751 ATP H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 N N . . . . 47.666 . 40.570 . 53.221 . -2.678 0.312 -0.296 36 . 53751 ATP H5'2 H5'2 H5'2 2H5* . H . . N 0 . . . 0 N N . . . . 46.587 . 40.459 . 54.656 . -1.263 1.259 0.221 37 . 53751 ATP H4' H4' H4' H4* . H . . N 0 . . . 1 N N . . . . 45.665 . 38.327 . 53.639 . -2.275 -1.304 1.550 38 . 53751 ATP H3' H3' H3' H3* . H . . N 0 . . . 1 N N . . . . 48.234 . 39.870 . 54.375 . -2.651 1.649 2.078 39 . 53751 ATP HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 N N . . . . 48.532 . 38.283 . 55.898 . -4.515 0.788 3.094 40 . 53751 ATP H2' H2' H2' H2* . H . . N 0 . . . 1 N N . . . . 49.788 . 38.422 . 53.212 . -1.646 1.537 4.157 41 . 53751 ATP HO2' HO2' HO2' *HO2 . H . . N 0 . . . 0 N N . . . . 49.196 . 36.267 . 52.822 . -3.667 0.662 4.867 42 . 53751 ATP H1' H1' H1' H1* . H . . N 0 . . . 1 N N . . . . 48.203 . 37.474 . 51.117 . -1.119 -1.430 3.931 43 . 53751 ATP H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . 47.836 . 41.390 . 51.499 . 1.334 1.357 3.044 44 . 53751 ATP HN61 HN61 HN61 1HN6 . H . . N 0 . . . 0 N N . . . . 52.491 . 41.565 . 47.460 . 3.938 0.548 8.562 45 . 53751 ATP HN62 HN62 HN62 2HN6 . H . . N 0 . . . 0 N N . . . . 51.940 . 42.252 . 48.852 . 4.015 1.303 7.064 46 . 53751 ATP H2 H2 H2 H2 . H . . N 0 . . . 1 N N . . . . 52.036 . 37.229 . 48.759 . 0.166 -2.014 8.490 47 . 53751 ATP stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB PG O1G N N 1 . 53751 ATP 2 . SING PG O2G N N 2 . 53751 ATP 3 . SING PG O3G N N 3 . 53751 ATP 4 . SING PG O3B N N 4 . 53751 ATP 5 . SING O2G HOG2 N N 5 . 53751 ATP 6 . SING O3G HOG3 N N 6 . 53751 ATP 7 . DOUB PB O1B N N 7 . 53751 ATP 8 . SING PB O2B N N 8 . 53751 ATP 9 . SING PB O3B N N 9 . 53751 ATP 10 . SING PB O3A N N 10 . 53751 ATP 11 . SING O2B HOB2 N N 11 . 53751 ATP 12 . DOUB PA O1A N N 12 . 53751 ATP 13 . SING PA O2A N N 13 . 53751 ATP 14 . SING PA O3A N N 14 . 53751 ATP 15 . SING PA O5' N N 15 . 53751 ATP 16 . SING O2A HOA2 N N 16 . 53751 ATP 17 . SING O5' C5' N N 17 . 53751 ATP 18 . SING C5' C4' N N 18 . 53751 ATP 19 . SING C5' H5'1 N N 19 . 53751 ATP 20 . SING C5' H5'2 N N 20 . 53751 ATP 21 . SING C4' O4' N N 21 . 53751 ATP 22 . SING C4' C3' N N 22 . 53751 ATP 23 . SING C4' H4' N N 23 . 53751 ATP 24 . SING O4' C1' N N 24 . 53751 ATP 25 . SING C3' O3' N N 25 . 53751 ATP 26 . SING C3' C2' N N 26 . 53751 ATP 27 . SING C3' H3' N N 27 . 53751 ATP 28 . SING O3' HO3' N N 28 . 53751 ATP 29 . SING C2' O2' N N 29 . 53751 ATP 30 . SING C2' C1' N N 30 . 53751 ATP 31 . SING C2' H2' N N 31 . 53751 ATP 32 . SING O2' HO2' N N 32 . 53751 ATP 33 . SING C1' N9 N N 33 . 53751 ATP 34 . SING C1' H1' N N 34 . 53751 ATP 35 . SING N9 C8 Y N 35 . 53751 ATP 36 . SING N9 C4 Y N 36 . 53751 ATP 37 . DOUB C8 N7 Y N 37 . 53751 ATP 38 . SING C8 H8 N N 38 . 53751 ATP 39 . SING N7 C5 Y N 39 . 53751 ATP 40 . SING C5 C6 Y N 40 . 53751 ATP 41 . DOUB C5 C4 Y N 41 . 53751 ATP 42 . SING C6 N6 N N 42 . 53751 ATP 43 . DOUB C6 N1 Y N 43 . 53751 ATP 44 . SING N6 HN61 N N 44 . 53751 ATP 45 . SING N6 HN62 N N 45 . 53751 ATP 46 . SING N1 C2 Y N 46 . 53751 ATP 47 . DOUB C2 N3 Y N 47 . 53751 ATP 48 . SING C2 H2 N N 48 . 53751 ATP 49 . SING N3 C4 Y N 49 . 53751 ATP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53751 _Sample.ID 1 _Sample.Name 'CheA-P1 with ATP' _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 CheA-P1 [U-15N] . . 1 $entity_1 . . 100 . . uM . . . . 53751 1 2 D2O [U-2H] . . . . . . 10 . . % . . . . 53751 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 53751 1 4 'potassium chloride' 'natural abundance' . . . . . . 75 . . mM . . . . 53751 1 5 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 53751 1 6 'magnesium chloride' 'natural abundance' . . . . . . 5 . . mM . . . . 53751 1 7 ATP 'natural abundance' . . 2 $entity_2 . . 10 . . mM . . . . 53751 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 53751 _Sample_condition_list.ID 1 _Sample_condition_list.Name '295K, pH7.5' _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' 200 25 mM 53751 1 pH 7.5 . pH 53751 1 pressure 1 . atm 53751 1 temperature 295 . K 53751 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53751 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 53751 1 processing . 53751 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53751 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53751 2 'data analysis' . 53751 2 'peak picking' . 53751 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 53751 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'UMass Amherst' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 53751 _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 TROSY' yes no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53751 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 TROSY' CheAP1_10mMATP.zip . 'NMR experiment directory' . 'CheA-P1 + 10mM ATP topspin directory' 53751 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 53751 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name '600MHz solution chemical shift referencing' _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 H 1 TSP protons . . . . ppm 0 external direct 1 . . . . . 53751 1 N 15 Ubiquitin nitrogen . . . . ppm 133.72 external direct 1 . . . . . 53751 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 53751 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'CheA-P1 with ATP' _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 ; Several peaks with ambiguous assignments have not been included in this assigned chemical shift list. The ambiguity in those peak assignments comes from overlap of 2 peaks during or at the end of assignment transfer from Zhou, H., et. al. (1995). Biochemistry, 34(42), 13858-13870. CheA-P1 conditions. Requests for the assigned chemical shift list that include these ambiguous peaks can be made to Lynmarie Thompson. ; _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 TROSY' . . . 53751 1 stop_ loop_ _Systematic_chem_shift_offset.Type _Systematic_chem_shift_offset.Atom_type _Systematic_chem_shift_offset.Atom_isotope_number _Systematic_chem_shift_offset.Val _Systematic_chem_shift_offset.Val_err _Systematic_chem_shift_offset.Entry_ID _Systematic_chem_shift_offset.Assigned_chem_shift_list_ID na 'all nitrogens' . 0.057 . 53751 1 na 'all 1H' . 0.104 . 53751 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 . . 53751 1 2 $software_2 . . 53751 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 5 5 ILE H H 1 8.114385425 . . 1 . . . . . 5 ILE H . 53751 1 2 . 1 . 1 5 5 ILE N N 15 122.1214722 . . 1 . . . . . 5 ILE N . 53751 1 3 . 1 . 1 6 6 SER H H 1 8.30115226 . . 1 . . . . . 6 SER H . 53751 1 4 . 1 . 1 6 6 SER N N 15 122.8054849 . . 1 . . . . . 6 SER N . 53751 1 5 . 1 . 1 7 7 ASP H H 1 8.249273106 . . 1 . . . . . 7 ASP H . 53751 1 6 . 1 . 1 7 7 ASP N N 15 123.2264881 . . 1 . . . . . 7 ASP N . 53751 1 7 . 1 . 1 8 8 PHE H H 1 7.902836602 . . 1 . . . . . 8 PHE H . 53751 1 8 . 1 . 1 8 8 PHE N N 15 120.3269912 . . 1 . . . . . 8 PHE N . 53751 1 9 . 1 . 1 9 9 TYR H H 1 7.623144495 . . 1 . . . . . 9 TYR H . 53751 1 10 . 1 . 1 9 9 TYR N N 15 119.4342829 . . 1 . . . . . 9 TYR N . 53751 1 11 . 1 . 1 10 10 GLN H H 1 7.863957196 . . 1 . . . . . 10 GLN H . 53751 1 12 . 1 . 1 10 10 GLN N N 15 118.8038523 . . 1 . . . . . 10 GLN N . 53751 1 13 . 1 . 1 11 11 THR H H 1 7.867641693 . . 1 . . . . . 11 THR H . 53751 1 14 . 1 . 1 11 11 THR N N 15 113.4121162 . . 1 . . . . . 11 THR N . 53751 1 15 . 1 . 1 12 12 PHE H H 1 7.427789382 . . 1 . . . . . 12 PHE H . 53751 1 16 . 1 . 1 12 12 PHE N N 15 122.8218551 . . 1 . . . . . 12 PHE N . 53751 1 17 . 1 . 1 13 13 PHE H H 1 8.25640941 . . 1 . . . . . 13 PHE H . 53751 1 18 . 1 . 1 13 13 PHE N N 15 119.4535581 . . 1 . . . . . 13 PHE N . 53751 1 19 . 1 . 1 14 14 ASP H H 1 8.256372854 . . 1 . . . . . 14 ASP H . 53751 1 20 . 1 . 1 14 14 ASP N N 15 118.5970024 . . 1 . . . . . 14 ASP N . 53751 1 21 . 1 . 1 15 15 GLU H H 1 8.002387176 . . 1 . . . . . 15 GLU H . 53751 1 22 . 1 . 1 15 15 GLU N N 15 122.6744003 . . 1 . . . . . 15 GLU N . 53751 1 23 . 1 . 1 16 16 ALA H H 1 9.165452441 . . 1 . . . . . 16 ALA H . 53751 1 24 . 1 . 1 16 16 ALA N N 15 123.0448658 . . 1 . . . . . 16 ALA N . 53751 1 25 . 1 . 1 17 17 ASP H H 1 8.279937124 . . 1 . . . . . 17 ASP H . 53751 1 26 . 1 . 1 17 17 ASP N N 15 119.1528386 . . 1 . . . . . 17 ASP N . 53751 1 27 . 1 . 1 18 18 GLU H H 1 7.351572908 . . 1 . . . . . 18 GLU H . 53751 1 28 . 1 . 1 18 18 GLU N N 15 121.29409 . . 1 . . . . . 18 GLU N . 53751 1 29 . 1 . 1 21 21 ALA H H 1 7.543976454 . . 1 . . . . . 21 ALA H . 53751 1 30 . 1 . 1 21 21 ALA N N 15 123.1068041 . . 1 . . . . . 21 ALA N . 53751 1 31 . 1 . 1 22 22 ASP H H 1 8.26197728 . . 1 . . . . . 22 ASP H . 53751 1 32 . 1 . 1 22 22 ASP N N 15 121.7562831 . . 1 . . . . . 22 ASP N . 53751 1 33 . 1 . 1 24 24 GLU H H 1 8.129055186 . . 1 . . . . . 24 GLU H . 53751 1 34 . 1 . 1 24 24 GLU N N 15 119.3165326 . . 1 . . . . . 24 GLU N . 53751 1 35 . 1 . 1 25 25 GLN H H 1 7.8190078 . . 1 . . . . . 25 GLN H . 53751 1 36 . 1 . 1 25 25 GLN N N 15 115.4249679 . . 1 . . . . . 25 GLN N . 53751 1 37 . 1 . 1 27 27 LEU H H 1 8.495293417 . . 1 . . . . . 27 LEU H . 53751 1 38 . 1 . 1 27 27 LEU N N 15 121.131262 . . 1 . . . . . 27 LEU N . 53751 1 39 . 1 . 1 28 28 LEU H H 1 7.873981869 . . 1 . . . . . 28 LEU H . 53751 1 40 . 1 . 1 28 28 LEU N N 15 115.9812719 . . 1 . . . . . 28 LEU N . 53751 1 41 . 1 . 1 29 29 VAL H H 1 7.021289262 . . 1 . . . . . 29 VAL H . 53751 1 42 . 1 . 1 29 29 VAL N N 15 109.6431715 . . 1 . . . . . 29 VAL N . 53751 1 43 . 1 . 1 30 30 LEU H H 1 7.158207308 . . 1 . . . . . 30 LEU H . 53751 1 44 . 1 . 1 30 30 LEU N N 15 126.0194401 . . 1 . . . . . 30 LEU N . 53751 1 45 . 1 . 1 31 31 GLN H H 1 8.860901162 . . 1 . . . . . 31 GLN H . 53751 1 46 . 1 . 1 31 31 GLN N N 15 127.1340469 . . 1 . . . . . 31 GLN N . 53751 1 47 . 1 . 1 33 33 GLU H H 1 8.755095876 . . 1 . . . . . 33 GLU H . 53751 1 48 . 1 . 1 33 33 GLU N N 15 114.6278772 . . 1 . . . . . 33 GLU N . 53751 1 49 . 1 . 1 34 34 ALA H H 1 7.34728462 . . 1 . . . . . 34 ALA H . 53751 1 50 . 1 . 1 34 34 ALA N N 15 122.1263173 . . 1 . . . . . 34 ALA N . 53751 1 51 . 1 . 1 36 36 ASP H H 1 8.238413427 . . 1 . . . . . 36 ASP H . 53751 1 52 . 1 . 1 36 36 ASP N N 15 126.1434809 . . 1 . . . . . 36 ASP N . 53751 1 53 . 1 . 1 37 37 ALA H H 1 8.945828939 . . 1 . . . . . 37 ALA H . 53751 1 54 . 1 . 1 37 37 ALA N N 15 130.9011614 . . 1 . . . . . 37 ALA N . 53751 1 55 . 1 . 1 38 38 GLU H H 1 8.307233325 . . 1 . . . . . 38 GLU H . 53751 1 56 . 1 . 1 38 38 GLU N N 15 118.1427309 . . 1 . . . . . 38 GLU N . 53751 1 57 . 1 . 1 40 40 LEU H H 1 7.947679846 . . 1 . . . . . 40 LEU H . 53751 1 58 . 1 . 1 40 40 LEU N N 15 118.2570194 . . 1 . . . . . 40 LEU N . 53751 1 59 . 1 . 1 41 41 ASN H H 1 8.497159852 . . 1 . . . . . 41 ASN H . 53751 1 60 . 1 . 1 41 41 ASN N N 15 118.4367702 . . 1 . . . . . 41 ASN N . 53751 1 61 . 1 . 1 42 42 ALA H H 1 7.837675707 . . 1 . . . . . 42 ALA H . 53751 1 62 . 1 . 1 42 42 ALA N N 15 123.631589 . . 1 . . . . . 42 ALA N . 53751 1 63 . 1 . 1 43 43 ILE H H 1 7.81256701 . . 1 . . . . . 43 ILE H . 53751 1 64 . 1 . 1 43 43 ILE N N 15 121.0396321 . . 1 . . . . . 43 ILE N . 53751 1 65 . 1 . 1 45 45 ARG H H 1 8.821005686 . . 1 . . . . . 45 ARG H . 53751 1 66 . 1 . 1 45 45 ARG N N 15 119.3007097 . . 1 . . . . . 45 ARG N . 53751 1 67 . 1 . 1 46 46 ALA H H 1 7.521517793 . . 1 . . . . . 46 ALA H . 53751 1 68 . 1 . 1 46 46 ALA N N 15 122.4566499 . . 1 . . . . . 46 ALA N . 53751 1 69 . 1 . 1 47 47 ALA H H 1 7.857371805 . . 1 . . . . . 47 ALA H . 53751 1 70 . 1 . 1 47 47 ALA N N 15 120.2436348 . . 1 . . . . . 47 ALA N . 53751 1 71 . 1 . 1 48 48 HIS H H 1 8.844149736 . . 1 . . . . . 48 HIS H . 53751 1 72 . 1 . 1 48 48 HIS N N 15 117.0770839 . . 1 . . . . . 48 HIS N . 53751 1 73 . 1 . 1 49 49 SER H H 1 8.31515272 . . 1 . . . . . 49 SER H . 53751 1 74 . 1 . 1 49 49 SER N N 15 117.6184343 . . 1 . . . . . 49 SER N . 53751 1 75 . 1 . 1 50 50 ILE H H 1 8.125649338 . . 1 . . . . . 50 ILE H . 53751 1 76 . 1 . 1 50 50 ILE N N 15 124.8265673 . . 1 . . . . . 50 ILE N . 53751 1 77 . 1 . 1 51 51 LYS H H 1 8.494159179 . . 1 . . . . . 51 LYS H . 53751 1 78 . 1 . 1 51 51 LYS N N 15 121.7822307 . . 1 . . . . . 51 LYS N . 53751 1 79 . 1 . 1 52 52 GLY H H 1 7.754151257 . . 1 . . . . . 52 GLY H . 53751 1 80 . 1 . 1 52 52 GLY N N 15 105.9216858 . . 1 . . . . . 52 GLY N . 53751 1 81 . 1 . 1 53 53 GLY H H 1 7.847722739 . . 1 . . . . . 53 GLY H . 53751 1 82 . 1 . 1 53 53 GLY N N 15 111.0783451 . . 1 . . . . . 53 GLY N . 53751 1 83 . 1 . 1 54 54 ALA H H 1 8.810820688 . . 1 . . . . . 54 ALA H . 53751 1 84 . 1 . 1 54 54 ALA N N 15 123.4093606 . . 1 . . . . . 54 ALA N . 53751 1 85 . 1 . 1 55 55 GLY H H 1 7.988469464 . . 1 . . . . . 55 GLY H . 53751 1 86 . 1 . 1 55 55 GLY N N 15 104.0072245 . . 1 . . . . . 55 GLY N . 53751 1 87 . 1 . 1 56 56 THR H H 1 7.54936262 . . 1 . . . . . 56 THR H . 53751 1 88 . 1 . 1 56 56 THR N N 15 120.8969032 . . 1 . . . . . 56 THR N . 53751 1 89 . 1 . 1 57 57 PHE H H 1 6.8440504 . . 1 . . . . . 57 PHE H . 53751 1 90 . 1 . 1 57 57 PHE N N 15 116.7462769 . . 1 . . . . . 57 PHE N . 53751 1 91 . 1 . 1 58 58 GLY H H 1 7.145946967 . . 1 . . . . . 58 GLY H . 53751 1 92 . 1 . 1 58 58 GLY N N 15 107.6931992 . . 1 . . . . . 58 GLY N . 53751 1 93 . 1 . 1 59 59 PHE H H 1 8.089423313 . . 1 . . . . . 59 PHE H . 53751 1 94 . 1 . 1 59 59 PHE N N 15 122.6537259 . . 1 . . . . . 59 PHE N . 53751 1 95 . 1 . 1 60 60 SER H H 1 7.968194755 . . 1 . . . . . 60 SER H . 53751 1 96 . 1 . 1 60 60 SER N N 15 119.8690314 . . 1 . . . . . 60 SER N . 53751 1 97 . 1 . 1 61 61 VAL H H 1 7.847148306 . . 1 . . . . . 61 VAL H . 53751 1 98 . 1 . 1 61 61 VAL N N 15 122.4999463 . . 1 . . . . . 61 VAL N . 53751 1 99 . 1 . 1 62 62 LEU H H 1 6.711762502 . . 1 . . . . . 62 LEU H . 53751 1 100 . 1 . 1 62 62 LEU N N 15 122.6482853 . . 1 . . . . . 62 LEU N . 53751 1 101 . 1 . 1 63 63 GLN H H 1 8.600633556 . . 1 . . . . . 63 GLN H . 53751 1 102 . 1 . 1 63 63 GLN N N 15 123.131978 . . 1 . . . . . 63 GLN N . 53751 1 103 . 1 . 1 64 64 GLU H H 1 8.325346546 . . 1 . . . . . 64 GLU H . 53751 1 104 . 1 . 1 64 64 GLU N N 15 119.4097067 . . 1 . . . . . 64 GLU N . 53751 1 105 . 1 . 1 65 65 THR H H 1 8.073796408 . . 1 . . . . . 65 THR H . 53751 1 106 . 1 . 1 65 65 THR N N 15 117.1456829 . . 1 . . . . . 65 THR N . 53751 1 107 . 1 . 1 66 66 THR H H 1 8.136250219 . . 1 . . . . . 66 THR H . 53751 1 108 . 1 . 1 66 66 THR N N 15 113.4767255 . . 1 . . . . . 66 THR N . 53751 1 109 . 1 . 1 67 67 HIS H H 1 8.570988012 . . 1 . . . . . 67 HIS H . 53751 1 110 . 1 . 1 67 67 HIS N N 15 123.0534098 . . 1 . . . . . 67 HIS N . 53751 1 111 . 1 . 1 68 68 LEU H H 1 7.74821636 . . 1 . . . . . 68 LEU H . 53751 1 112 . 1 . 1 68 68 LEU N N 15 118.3970113 . . 1 . . . . . 68 LEU N . 53751 1 113 . 1 . 1 69 69 MET H H 1 7.713810381 . . 1 . . . . . 69 MET H . 53751 1 114 . 1 . 1 69 69 MET N N 15 119.5485671 . . 1 . . . . . 69 MET N . 53751 1 115 . 1 . 1 70 70 GLU H H 1 9.375451796 . . 1 . . . . . 70 GLU H . 53751 1 116 . 1 . 1 70 70 GLU N N 15 121.748662 . . 1 . . . . . 70 GLU N . 53751 1 117 . 1 . 1 71 71 ASN H H 1 7.987997631 . . 1 . . . . . 71 ASN H . 53751 1 118 . 1 . 1 71 71 ASN N N 15 117.887436 . . 1 . . . . . 71 ASN N . 53751 1 119 . 1 . 1 72 72 LEU H H 1 7.188925551 . . 1 . . . . . 72 LEU H . 53751 1 120 . 1 . 1 72 72 LEU N N 15 120.1545889 . . 1 . . . . . 72 LEU N . 53751 1 121 . 1 . 1 74 74 ASP H H 1 8.771366902 . . 1 . . . . . 74 ASP H . 53751 1 122 . 1 . 1 74 74 ASP N N 15 120.6786474 . . 1 . . . . . 74 ASP N . 53751 1 123 . 1 . 1 76 76 ALA H H 1 8.340321494 . . 1 . . . . . 76 ALA H . 53751 1 124 . 1 . 1 76 76 ALA N N 15 121.6509894 . . 1 . . . . . 76 ALA N . 53751 1 125 . 1 . 1 77 77 ARG H H 1 8.838295937 . . 1 . . . . . 77 ARG H . 53751 1 126 . 1 . 1 77 77 ARG N N 15 120.9037323 . . 1 . . . . . 77 ARG N . 53751 1 127 . 1 . 1 79 79 GLY H H 1 7.761288722 . . 1 . . . . . 79 GLY H . 53751 1 128 . 1 . 1 79 79 GLY N N 15 108.2014777 . . 1 . . . . . 79 GLY N . 53751 1 129 . 1 . 1 80 80 GLU H H 1 7.940649033 . . 1 . . . . . 80 GLU H . 53751 1 130 . 1 . 1 80 80 GLU N N 15 118.451416 . . 1 . . . . . 80 GLU N . 53751 1 131 . 1 . 1 81 81 MET H H 1 6.92488323 . . 1 . . . . . 81 MET H . 53751 1 132 . 1 . 1 81 81 MET N N 15 117.5685361 . . 1 . . . . . 81 MET N . 53751 1 133 . 1 . 1 82 82 GLN H H 1 8.637417506 . . 1 . . . . . 82 GLN H . 53751 1 134 . 1 . 1 82 82 GLN N N 15 126.6199527 . . 1 . . . . . 82 GLN N . 53751 1 135 . 1 . 1 84 84 ASN H H 1 6.632092746 . . 1 . . . . . 84 ASN H . 53751 1 136 . 1 . 1 84 84 ASN N N 15 112.5281151 . . 1 . . . . . 84 ASN N . 53751 1 137 . 1 . 1 86 86 ASP H H 1 7.907192698 . . 1 . . . . . 86 ASP H . 53751 1 138 . 1 . 1 86 86 ASP N N 15 122.7173984 . . 1 . . . . . 86 ASP N . 53751 1 139 . 1 . 1 87 87 ILE H H 1 8.331781277 . . 1 . . . . . 87 ILE H . 53751 1 140 . 1 . 1 87 87 ILE N N 15 123.286541 . . 1 . . . . . 87 ILE N . 53751 1 141 . 1 . 1 88 88 ILE H H 1 7.708598069 . . 1 . . . . . 88 ILE H . 53751 1 142 . 1 . 1 88 88 ILE N N 15 120.2779226 . . 1 . . . . . 88 ILE N . 53751 1 143 . 1 . 1 89 89 ASN H H 1 8.406684121 . . 1 . . . . . 89 ASN H . 53751 1 144 . 1 . 1 89 89 ASN N N 15 118.9103629 . . 1 . . . . . 89 ASN N . 53751 1 145 . 1 . 1 90 90 LEU H H 1 7.909501294 . . 1 . . . . . 90 LEU H . 53751 1 146 . 1 . 1 90 90 LEU N N 15 125.2719943 . . 1 . . . . . 90 LEU N . 53751 1 147 . 1 . 1 91 91 PHE H H 1 8.799695472 . . 1 . . . . . 91 PHE H . 53751 1 148 . 1 . 1 91 91 PHE N N 15 124.1096222 . . 1 . . . . . 91 PHE N . 53751 1 149 . 1 . 1 92 92 LEU H H 1 8.699822838 . . 1 . . . . . 92 LEU H . 53751 1 150 . 1 . 1 92 92 LEU N N 15 123.4473376 . . 1 . . . . . 92 LEU N . 53751 1 151 . 1 . 1 93 93 GLU H H 1 8.378482912 . . 1 . . . . . 93 GLU H . 53751 1 152 . 1 . 1 93 93 GLU N N 15 122.2662636 . . 1 . . . . . 93 GLU N . 53751 1 153 . 1 . 1 94 94 THR H H 1 8.603383895 . . 1 . . . . . 94 THR H . 53751 1 154 . 1 . 1 94 94 THR N N 15 118.2348191 . . 1 . . . . . 94 THR N . 53751 1 155 . 1 . 1 96 96 ASP H H 1 7.932964532 . . 1 . . . . . 96 ASP H . 53751 1 156 . 1 . 1 96 96 ASP N N 15 121.6038663 . . 1 . . . . . 96 ASP N . 53751 1 157 . 1 . 1 98 98 MET H H 1 9.174402237 . . 1 . . . . . 98 MET H . 53751 1 158 . 1 . 1 98 98 MET N N 15 122.8340836 . . 1 . . . . . 98 MET N . 53751 1 159 . 1 . 1 99 99 GLN H H 1 8.332593918 . . 1 . . . . . 99 GLN H . 53751 1 160 . 1 . 1 99 99 GLN N N 15 119.6369781 . . 1 . . . . . 99 GLN N . 53751 1 161 . 1 . 1 100 100 GLU H H 1 7.755155521 . . 1 . . . . . 100 GLU H . 53751 1 162 . 1 . 1 100 100 GLU N N 15 119.9733519 . . 1 . . . . . 100 GLU N . 53751 1 163 . 1 . 1 103 103 ASP H H 1 8.577161228 . . 1 . . . . . 103 ASP H . 53751 1 164 . 1 . 1 103 103 ASP N N 15 118.6946879 . . 1 . . . . . 103 ASP N . 53751 1 165 . 1 . 1 104 104 ALA H H 1 7.657685253 . . 1 . . . . . 104 ALA H . 53751 1 166 . 1 . 1 104 104 ALA N N 15 125.1685634 . . 1 . . . . . 104 ALA N . 53751 1 167 . 1 . 1 105 105 TYR H H 1 7.76576376 . . 1 . . . . . 105 TYR H . 53751 1 168 . 1 . 1 105 105 TYR N N 15 119.763298 . . 1 . . . . . 105 TYR N . 53751 1 169 . 1 . 1 107 107 GLN H H 1 7.185634005 . . 1 . . . . . 107 GLN H . 53751 1 170 . 1 . 1 107 107 GLN N N 15 116.2475447 . . 1 . . . . . 107 GLN N . 53751 1 171 . 1 . 1 108 108 SER H H 1 8.101189045 . . 1 . . . . . 108 SER H . 53751 1 172 . 1 . 1 108 108 SER N N 15 113.6983723 . . 1 . . . . . 108 SER N . 53751 1 173 . 1 . 1 109 109 GLN H H 1 8.112127188 . . 1 . . . . . 109 GLN H . 53751 1 174 . 1 . 1 109 109 GLN N N 15 118.4341239 . . 1 . . . . . 109 GLN N . 53751 1 175 . 1 . 1 110 110 GLU H H 1 8.280987569 . . 1 . . . . . 110 GLU H . 53751 1 176 . 1 . 1 110 110 GLU N N 15 121.1104556 . . 1 . . . . . 110 GLU N . 53751 1 177 . 1 . 1 113 113 ALA H H 1 8.827691378 . . 1 . . . . . 113 ALA H . 53751 1 178 . 1 . 1 113 113 ALA N N 15 133.3088936 . . 1 . . . . . 113 ALA N . 53751 1 179 . 1 . 1 114 114 ALA H H 1 8.271164543 . . 1 . . . . . 114 ALA H . 53751 1 180 . 1 . 1 114 114 ALA N N 15 122.0658405 . . 1 . . . . . 114 ALA N . 53751 1 181 . 1 . 1 115 115 SER H H 1 8.36108747 . . 1 . . . . . 115 SER H . 53751 1 182 . 1 . 1 115 115 SER N N 15 116.9594634 . . 1 . . . . . 115 SER N . 53751 1 183 . 1 . 1 116 116 PHE H H 1 7.240658747 . . 1 . . . . . 116 PHE H . 53751 1 184 . 1 . 1 116 116 PHE N N 15 123.3054104 . . 1 . . . . . 116 PHE N . 53751 1 185 . 1 . 1 118 118 TYR H H 1 7.952790185 . . 1 . . . . . 118 TYR H . 53751 1 186 . 1 . 1 118 118 TYR N N 15 119.3531404 . . 1 . . . . . 118 TYR N . 53751 1 187 . 1 . 1 119 119 ILE H H 1 8.395337773 . . 1 . . . . . 119 ILE H . 53751 1 188 . 1 . 1 119 119 ILE N N 15 122.9857927 . . 1 . . . . . 119 ILE N . 53751 1 189 . 1 . 1 121 121 GLN H H 1 7.563682268 . . 1 . . . . . 121 GLN H . 53751 1 190 . 1 . 1 121 121 GLN N N 15 118.7337938 . . 1 . . . . . 121 GLN N . 53751 1 191 . 1 . 1 122 122 ALA H H 1 7.669937027 . . 1 . . . . . 122 ALA H . 53751 1 192 . 1 . 1 122 122 ALA N N 15 123.0561741 . . 1 . . . . . 122 ALA N . 53751 1 193 . 1 . 1 123 123 LEU H H 1 8.507540907 . . 1 . . . . . 123 LEU H . 53751 1 194 . 1 . 1 123 123 LEU N N 15 118.989753 . . 1 . . . . . 123 LEU N . 53751 1 195 . 1 . 1 125 125 GLN H H 1 8.06201093 . . 1 . . . . . 125 GLN H . 53751 1 196 . 1 . 1 125 125 GLN N N 15 119.9658874 . . 1 . . . . . 125 GLN N . 53751 1 197 . 1 . 1 126 126 LEU H H 1 7.44919112 . . 1 . . . . . 126 LEU H . 53751 1 198 . 1 . 1 126 126 LEU N N 15 119.668015 . . 1 . . . . . 126 LEU N . 53751 1 199 . 1 . 1 127 127 ALA H H 1 7.461609853 . . 1 . . . . . 127 ALA H . 53751 1 200 . 1 . 1 127 127 ALA N N 15 120.7709319 . . 1 . . . . . 127 ALA N . 53751 1 201 . 1 . 1 128 128 LEU H H 1 7.722464561 . . 1 . . . . . 128 LEU H . 53751 1 202 . 1 . 1 128 128 LEU N N 15 119.6466904 . . 1 . . . . . 128 LEU N . 53751 1 203 . 1 . 1 129 129 GLU H H 1 8.099069245 . . 1 . . . . . 129 GLU H . 53751 1 204 . 1 . 1 129 129 GLU N N 15 120.8423897 . . 1 . . . . . 129 GLU N . 53751 1 205 . 1 . 1 130 130 ALA H H 1 8.151488144 . . 1 . . . . . 130 ALA H . 53751 1 206 . 1 . 1 130 130 ALA N N 15 123.2837992 . . 1 . . . . . 130 ALA N . 53751 1 207 . 1 . 1 131 131 LYS H H 1 7.690411568 . . 1 . . . . . 131 LYS H . 53751 1 208 . 1 . 1 131 131 LYS N N 15 118.4028244 . . 1 . . . . . 131 LYS N . 53751 1 209 . 1 . 1 132 132 GLY H H 1 8.021937733 . . 1 . . . . . 132 GLY H . 53751 1 210 . 1 . 1 132 132 GLY N N 15 109.5314682 . . 1 . . . . . 132 GLY N . 53751 1 211 . 1 . 1 133 133 GLU H H 1 8.213807175 . . 1 . . . . . 133 GLU H . 53751 1 212 . 1 . 1 133 133 GLU N N 15 121.4129799 . . 1 . . . . . 133 GLU N . 53751 1 213 . 1 . 1 134 134 THR H H 1 7.762975451 . . 1 . . . . . 134 THR H . 53751 1 214 . 1 . 1 134 134 THR N N 15 120.5548749 . . 1 . . . . . 134 THR N . 53751 1 stop_ save_