data_53750 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53750 _Entry.Title ; Backbone 1H and 15N Chemical Shift Assignments for the CheA P1 domain from Escherichia coli with AMPPCP ; _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. . . 53750 2 Jian Huang . . . . 53750 3 Jianhan Chen . . . . 53750 4 Jasna Fejzo . . . . 53750 5 Lynmarie Thompson . K. . . 53750 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53750 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 107 53750 '1H chemical shifts' 107 53750 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 . 53750 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 ; 53750 BMRB 53743 ; Backbone 1H and 15N Chemical Shift Assignments for the CheA P1 domain from Escherichia coli with Kinase-OFF chemotaxis signaling complexes ; 53750 BMRB 53744 'Backbone 1H and 15N Chemical Shift Assignments for the CheA P1 domain from Escherichia coli with 7.5% PEG and 420uM ZnCl2' 53750 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 ; 53750 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) ; 53750 BMRB 53747 'Backbone 1H and 15N Chemical Shift Assignments for the CheA P1 domain from Escherichia coli with 2% PEG and 420uM ZnCl2' 53750 BMRB 53748 'Backbone 1H and 15N Chemical Shift Assignments for the CheA P1 domain from Escherichia coli with CheA-P3P4P5' 53750 BMRB 53749 'Backbone 1H and 15N Chemical Shift Assignments for the CheA P1 domain from Escherichia coli' 53750 BMRB 53751 'Backbone 1H and 15N Chemical Shift Assignments for the CheA P1 domain from Escherichia coli with ATP' 53750 BMRB 53752 'Backbone 1H and 15N Chemical Shift Assignments for the U-15N CheA P1 domain from Escherichia coli' 53750 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53750 _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. . . 53750 1 2 Jian Huang . . . . 53750 1 3 Jianhan Chen . . . . 53750 1 4 Jasna Fejzo . . . . 53750 1 5 Lynmarie Thompson . . . . 53750 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53750 _Assembly.ID 1 _Assembly.Name 'CheA P1 with AMPPCP' _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 . . . 53750 1 2 AMPPCP 2 $entity_2 . . no native no yes . . . 53750 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53750 _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 . 53750 1 2 . SER . 53750 1 3 . MET . 53750 1 4 . ASP . 53750 1 5 . ILE . 53750 1 6 . SER . 53750 1 7 . ASP . 53750 1 8 . PHE . 53750 1 9 . TYR . 53750 1 10 . GLN . 53750 1 11 . THR . 53750 1 12 . PHE . 53750 1 13 . PHE . 53750 1 14 . ASP . 53750 1 15 . GLU . 53750 1 16 . ALA . 53750 1 17 . ASP . 53750 1 18 . GLU . 53750 1 19 . LEU . 53750 1 20 . LEU . 53750 1 21 . ALA . 53750 1 22 . ASP . 53750 1 23 . MET . 53750 1 24 . GLU . 53750 1 25 . GLN . 53750 1 26 . HIS . 53750 1 27 . LEU . 53750 1 28 . LEU . 53750 1 29 . VAL . 53750 1 30 . LEU . 53750 1 31 . GLN . 53750 1 32 . PRO . 53750 1 33 . GLU . 53750 1 34 . ALA . 53750 1 35 . PRO . 53750 1 36 . ASP . 53750 1 37 . ALA . 53750 1 38 . GLU . 53750 1 39 . GLN . 53750 1 40 . LEU . 53750 1 41 . ASN . 53750 1 42 . ALA . 53750 1 43 . ILE . 53750 1 44 . PHE . 53750 1 45 . ARG . 53750 1 46 . ALA . 53750 1 47 . ALA . 53750 1 48 . HIS . 53750 1 49 . SER . 53750 1 50 . ILE . 53750 1 51 . LYS . 53750 1 52 . GLY . 53750 1 53 . GLY . 53750 1 54 . ALA . 53750 1 55 . GLY . 53750 1 56 . THR . 53750 1 57 . PHE . 53750 1 58 . GLY . 53750 1 59 . PHE . 53750 1 60 . SER . 53750 1 61 . VAL . 53750 1 62 . LEU . 53750 1 63 . GLN . 53750 1 64 . GLU . 53750 1 65 . THR . 53750 1 66 . THR . 53750 1 67 . HIS . 53750 1 68 . LEU . 53750 1 69 . MET . 53750 1 70 . GLU . 53750 1 71 . ASN . 53750 1 72 . LEU . 53750 1 73 . LEU . 53750 1 74 . ASP . 53750 1 75 . GLU . 53750 1 76 . ALA . 53750 1 77 . ARG . 53750 1 78 . ARG . 53750 1 79 . GLY . 53750 1 80 . GLU . 53750 1 81 . MET . 53750 1 82 . GLN . 53750 1 83 . LEU . 53750 1 84 . ASN . 53750 1 85 . THR . 53750 1 86 . ASP . 53750 1 87 . ILE . 53750 1 88 . ILE . 53750 1 89 . ASN . 53750 1 90 . LEU . 53750 1 91 . PHE . 53750 1 92 . LEU . 53750 1 93 . GLU . 53750 1 94 . THR . 53750 1 95 . LYS . 53750 1 96 . ASP . 53750 1 97 . ILE . 53750 1 98 . MET . 53750 1 99 . GLN . 53750 1 100 . GLU . 53750 1 101 . GLN . 53750 1 102 . LEU . 53750 1 103 . ASP . 53750 1 104 . ALA . 53750 1 105 . TYR . 53750 1 106 . LYS . 53750 1 107 . GLN . 53750 1 108 . SER . 53750 1 109 . GLN . 53750 1 110 . GLU . 53750 1 111 . PRO . 53750 1 112 . ASP . 53750 1 113 . ALA . 53750 1 114 . ALA . 53750 1 115 . SER . 53750 1 116 . PHE . 53750 1 117 . ASP . 53750 1 118 . TYR . 53750 1 119 . ILE . 53750 1 120 . CYS . 53750 1 121 . GLN . 53750 1 122 . ALA . 53750 1 123 . LEU . 53750 1 124 . ARG . 53750 1 125 . GLN . 53750 1 126 . LEU . 53750 1 127 . ALA . 53750 1 128 . LEU . 53750 1 129 . GLU . 53750 1 130 . ALA . 53750 1 131 . LYS . 53750 1 132 . GLY . 53750 1 133 . GLU . 53750 1 134 . THR . 53750 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 53750 1 . SER 2 2 53750 1 . MET 3 3 53750 1 . ASP 4 4 53750 1 . ILE 5 5 53750 1 . SER 6 6 53750 1 . ASP 7 7 53750 1 . PHE 8 8 53750 1 . TYR 9 9 53750 1 . GLN 10 10 53750 1 . THR 11 11 53750 1 . PHE 12 12 53750 1 . PHE 13 13 53750 1 . ASP 14 14 53750 1 . GLU 15 15 53750 1 . ALA 16 16 53750 1 . ASP 17 17 53750 1 . GLU 18 18 53750 1 . LEU 19 19 53750 1 . LEU 20 20 53750 1 . ALA 21 21 53750 1 . ASP 22 22 53750 1 . MET 23 23 53750 1 . GLU 24 24 53750 1 . GLN 25 25 53750 1 . HIS 26 26 53750 1 . LEU 27 27 53750 1 . LEU 28 28 53750 1 . VAL 29 29 53750 1 . LEU 30 30 53750 1 . GLN 31 31 53750 1 . PRO 32 32 53750 1 . GLU 33 33 53750 1 . ALA 34 34 53750 1 . PRO 35 35 53750 1 . ASP 36 36 53750 1 . ALA 37 37 53750 1 . GLU 38 38 53750 1 . GLN 39 39 53750 1 . LEU 40 40 53750 1 . ASN 41 41 53750 1 . ALA 42 42 53750 1 . ILE 43 43 53750 1 . PHE 44 44 53750 1 . ARG 45 45 53750 1 . ALA 46 46 53750 1 . ALA 47 47 53750 1 . HIS 48 48 53750 1 . SER 49 49 53750 1 . ILE 50 50 53750 1 . LYS 51 51 53750 1 . GLY 52 52 53750 1 . GLY 53 53 53750 1 . ALA 54 54 53750 1 . GLY 55 55 53750 1 . THR 56 56 53750 1 . PHE 57 57 53750 1 . GLY 58 58 53750 1 . PHE 59 59 53750 1 . SER 60 60 53750 1 . VAL 61 61 53750 1 . LEU 62 62 53750 1 . GLN 63 63 53750 1 . GLU 64 64 53750 1 . THR 65 65 53750 1 . THR 66 66 53750 1 . HIS 67 67 53750 1 . LEU 68 68 53750 1 . MET 69 69 53750 1 . GLU 70 70 53750 1 . ASN 71 71 53750 1 . LEU 72 72 53750 1 . LEU 73 73 53750 1 . ASP 74 74 53750 1 . GLU 75 75 53750 1 . ALA 76 76 53750 1 . ARG 77 77 53750 1 . ARG 78 78 53750 1 . GLY 79 79 53750 1 . GLU 80 80 53750 1 . MET 81 81 53750 1 . GLN 82 82 53750 1 . LEU 83 83 53750 1 . ASN 84 84 53750 1 . THR 85 85 53750 1 . ASP 86 86 53750 1 . ILE 87 87 53750 1 . ILE 88 88 53750 1 . ASN 89 89 53750 1 . LEU 90 90 53750 1 . PHE 91 91 53750 1 . LEU 92 92 53750 1 . GLU 93 93 53750 1 . THR 94 94 53750 1 . LYS 95 95 53750 1 . ASP 96 96 53750 1 . ILE 97 97 53750 1 . MET 98 98 53750 1 . GLN 99 99 53750 1 . GLU 100 100 53750 1 . GLN 101 101 53750 1 . LEU 102 102 53750 1 . ASP 103 103 53750 1 . ALA 104 104 53750 1 . TYR 105 105 53750 1 . LYS 106 106 53750 1 . GLN 107 107 53750 1 . SER 108 108 53750 1 . GLN 109 109 53750 1 . GLU 110 110 53750 1 . PRO 111 111 53750 1 . ASP 112 112 53750 1 . ALA 113 113 53750 1 . ALA 114 114 53750 1 . SER 115 115 53750 1 . PHE 116 116 53750 1 . ASP 117 117 53750 1 . TYR 118 118 53750 1 . ILE 119 119 53750 1 . CYS 120 120 53750 1 . GLN 121 121 53750 1 . ALA 122 122 53750 1 . LEU 123 123 53750 1 . ARG 124 124 53750 1 . GLN 125 125 53750 1 . LEU 126 126 53750 1 . ALA 127 127 53750 1 . LEU 128 128 53750 1 . GLU 129 129 53750 1 . ALA 130 130 53750 1 . LYS 131 131 53750 1 . GLY 132 132 53750 1 . GLU 133 133 53750 1 . THR 134 134 53750 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 53750 _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 1 _Entity.Nonpolymer_comp_label $chem_comp_2 _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 . 1 $chem_comp_2 53750 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 53750 _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 . . . . . . . . . . . . . 53750 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 53750 _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 . . . 53750 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_2 _Chem_comp.Entry_ID 53750 _Chem_comp.ID 1 _Chem_comp.Provenance . _Chem_comp.Name AMPPCP _Chem_comp.Type . _Chem_comp.BMRB_code . _Chem_comp.PDB_code . _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 . _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C11 H16 Na2 N5 O12 P3' _Chem_comp.Formula_weight . _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details "b,g-Methyleneadenosine 5'-triphosphate disodium salt" _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53750 _Sample.ID 1 _Sample.Name 'CheA-P1 with AMPPCP' _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 . . . . 53750 1 2 D2O [U-2H] . . . . . . 10 . . % . . . . 53750 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 53750 1 4 'potassium chloride' 'natural abundance' . . . . . . 75 . . mM . . . . 53750 1 5 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 53750 1 6 'magnesium chloride' 'natural abundance' . . . . . . 5 . . mM . . . . 53750 1 7 AMPPCP 'natural abundance' . . 2 $entity_2 . . 10 . . mM . . . . 53750 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 53750 _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 53750 1 pH 7.5 . pH 53750 1 pressure 1 . atm 53750 1 temperature 295 . K 53750 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53750 _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 . 53750 1 processing . 53750 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53750 _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' . 53750 2 'data analysis' . 53750 2 'peak picking' . 53750 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 53750 _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 53750 _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 . . . . . . . . . . . . . . . . . 53750 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_10mMAMPPCP.zip . 'NMR experiment directory' . 'CheA-P1 + 10mM AMPPCP topspin directory' 53750 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 53750 _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 . . . . . 53750 1 N 15 Ubiquitin nitrogen . . . . ppm 133.72 external direct 1 . . . . . 53750 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 53750 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'CheA-P1 with AMPPCP' _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' . . . 53750 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 . 53750 1 na 'all 1H' . 0.104 . 53750 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 . . 53750 1 2 $software_2 . . 53750 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 8.113848332 . . 1 . . . . . 5 ILE H . 53750 1 2 . 1 . 1 5 5 ILE N N 15 122.0668792 . . 1 . . . . . 5 ILE N . 53750 1 3 . 1 . 1 6 6 SER H H 1 8.30248599 . . 1 . . . . . 6 SER H . 53750 1 4 . 1 . 1 6 6 SER N N 15 122.754915 . . 1 . . . . . 6 SER N . 53750 1 5 . 1 . 1 7 7 ASP H H 1 8.248124176 . . 1 . . . . . 7 ASP H . 53750 1 6 . 1 . 1 7 7 ASP N N 15 123.1751155 . . 1 . . . . . 7 ASP N . 53750 1 7 . 1 . 1 8 8 PHE H H 1 7.901098926 . . 1 . . . . . 8 PHE H . 53750 1 8 . 1 . 1 8 8 PHE N N 15 120.2516809 . . 1 . . . . . 8 PHE N . 53750 1 9 . 1 . 1 9 9 TYR H H 1 7.621089513 . . 1 . . . . . 9 TYR H . 53750 1 10 . 1 . 1 9 9 TYR N N 15 119.3709388 . . 1 . . . . . 9 TYR N . 53750 1 11 . 1 . 1 10 10 GLN H H 1 7.863139991 . . 1 . . . . . 10 GLN H . 53750 1 12 . 1 . 1 10 10 GLN N N 15 118.7318933 . . 1 . . . . . 10 GLN N . 53750 1 13 . 1 . 1 11 11 THR H H 1 7.869367433 . . 1 . . . . . 11 THR H . 53750 1 14 . 1 . 1 11 11 THR N N 15 113.3345471 . . 1 . . . . . 11 THR N . 53750 1 15 . 1 . 1 12 12 PHE H H 1 7.427885648 . . 1 . . . . . 12 PHE H . 53750 1 16 . 1 . 1 12 12 PHE N N 15 122.7673887 . . 1 . . . . . 12 PHE N . 53750 1 17 . 1 . 1 13 13 PHE H H 1 8.255984133 . . 1 . . . . . 13 PHE H . 53750 1 18 . 1 . 1 13 13 PHE N N 15 119.4074104 . . 1 . . . . . 13 PHE N . 53750 1 19 . 1 . 1 14 14 ASP H H 1 8.25850335 . . 1 . . . . . 14 ASP H . 53750 1 20 . 1 . 1 14 14 ASP N N 15 118.5313458 . . 1 . . . . . 14 ASP N . 53750 1 21 . 1 . 1 15 15 GLU H H 1 8.002896348 . . 1 . . . . . 15 GLU H . 53750 1 22 . 1 . 1 15 15 GLU N N 15 122.6209738 . . 1 . . . . . 15 GLU N . 53750 1 23 . 1 . 1 16 16 ALA H H 1 9.159780326 . . 1 . . . . . 16 ALA H . 53750 1 24 . 1 . 1 16 16 ALA N N 15 123.0189364 . . 1 . . . . . 16 ALA N . 53750 1 25 . 1 . 1 17 17 ASP H H 1 8.277278977 . . 1 . . . . . 17 ASP H . 53750 1 26 . 1 . 1 17 17 ASP N N 15 119.0720384 . . 1 . . . . . 17 ASP N . 53750 1 27 . 1 . 1 18 18 GLU H H 1 7.346263992 . . 1 . . . . . 18 GLU H . 53750 1 28 . 1 . 1 18 18 GLU N N 15 121.240964 . . 1 . . . . . 18 GLU N . 53750 1 29 . 1 . 1 21 21 ALA H H 1 7.540957745 . . 1 . . . . . 21 ALA H . 53750 1 30 . 1 . 1 21 21 ALA N N 15 123.0300259 . . 1 . . . . . 21 ALA N . 53750 1 31 . 1 . 1 22 22 ASP H H 1 8.257461787 . . 1 . . . . . 22 ASP H . 53750 1 32 . 1 . 1 22 22 ASP N N 15 121.75888 . . 1 . . . . . 22 ASP N . 53750 1 33 . 1 . 1 24 24 GLU H H 1 8.117191282 . . 1 . . . . . 24 GLU H . 53750 1 34 . 1 . 1 24 24 GLU N N 15 119.1320998 . . 1 . . . . . 24 GLU N . 53750 1 35 . 1 . 1 25 25 GLN H H 1 7.823144109 . . 1 . . . . . 25 GLN H . 53750 1 36 . 1 . 1 25 25 GLN N N 15 115.6520778 . . 1 . . . . . 25 GLN N . 53750 1 37 . 1 . 1 27 27 LEU H H 1 8.478149081 . . 1 . . . . . 27 LEU H . 53750 1 38 . 1 . 1 27 27 LEU N N 15 120.8675142 . . 1 . . . . . 27 LEU N . 53750 1 39 . 1 . 1 28 28 LEU H H 1 7.881450367 . . 1 . . . . . 28 LEU H . 53750 1 40 . 1 . 1 28 28 LEU N N 15 115.8654275 . . 1 . . . . . 28 LEU N . 53750 1 41 . 1 . 1 29 29 VAL H H 1 7.036066051 . . 1 . . . . . 29 VAL H . 53750 1 42 . 1 . 1 29 29 VAL N N 15 109.5188538 . . 1 . . . . . 29 VAL N . 53750 1 43 . 1 . 1 30 30 LEU H H 1 7.177440598 . . 1 . . . . . 30 LEU H . 53750 1 44 . 1 . 1 30 30 LEU N N 15 126.1684423 . . 1 . . . . . 30 LEU N . 53750 1 45 . 1 . 1 31 31 GLN H H 1 8.859171792 . . 1 . . . . . 31 GLN H . 53750 1 46 . 1 . 1 31 31 GLN N N 15 127.2221811 . . 1 . . . . . 31 GLN N . 53750 1 47 . 1 . 1 33 33 GLU H H 1 8.754405563 . . 1 . . . . . 33 GLU H . 53750 1 48 . 1 . 1 33 33 GLU N N 15 114.5457774 . . 1 . . . . . 33 GLU N . 53750 1 49 . 1 . 1 34 34 ALA H H 1 7.335198069 . . 1 . . . . . 34 ALA H . 53750 1 50 . 1 . 1 34 34 ALA N N 15 122.0296877 . . 1 . . . . . 34 ALA N . 53750 1 51 . 1 . 1 36 36 ASP H H 1 8.275136922 . . 1 . . . . . 36 ASP H . 53750 1 52 . 1 . 1 36 36 ASP N N 15 126.1243244 . . 1 . . . . . 36 ASP N . 53750 1 53 . 1 . 1 37 37 ALA H H 1 8.934633501 . . 1 . . . . . 37 ALA H . 53750 1 54 . 1 . 1 37 37 ALA N N 15 130.8563766 . . 1 . . . . . 37 ALA N . 53750 1 55 . 1 . 1 38 38 GLU H H 1 8.310875547 . . 1 . . . . . 38 GLU H . 53750 1 56 . 1 . 1 38 38 GLU N N 15 118.0665729 . . 1 . . . . . 38 GLU N . 53750 1 57 . 1 . 1 40 40 LEU H H 1 7.949643592 . . 1 . . . . . 40 LEU H . 53750 1 58 . 1 . 1 40 40 LEU N N 15 118.1463269 . . 1 . . . . . 40 LEU N . 53750 1 59 . 1 . 1 41 41 ASN H H 1 8.481301041 . . 1 . . . . . 41 ASN H . 53750 1 60 . 1 . 1 41 41 ASN N N 15 118.2710362 . . 1 . . . . . 41 ASN N . 53750 1 61 . 1 . 1 42 42 ALA H H 1 7.847167048 . . 1 . . . . . 42 ALA H . 53750 1 62 . 1 . 1 42 42 ALA N N 15 123.689868 . . 1 . . . . . 42 ALA N . 53750 1 63 . 1 . 1 43 43 ILE H H 1 7.832358224 . . 1 . . . . . 43 ILE H . 53750 1 64 . 1 . 1 43 43 ILE N N 15 120.8925893 . . 1 . . . . . 43 ILE N . 53750 1 65 . 1 . 1 45 45 ARG H H 1 8.827523883 . . 1 . . . . . 45 ARG H . 53750 1 66 . 1 . 1 45 45 ARG N N 15 119.2692399 . . 1 . . . . . 45 ARG N . 53750 1 67 . 1 . 1 46 46 ALA H H 1 7.545869362 . . 1 . . . . . 46 ALA H . 53750 1 68 . 1 . 1 46 46 ALA N N 15 122.4517597 . . 1 . . . . . 46 ALA N . 53750 1 69 . 1 . 1 47 47 ALA H H 1 7.85008957 . . 1 . . . . . 47 ALA H . 53750 1 70 . 1 . 1 47 47 ALA N N 15 120.1928986 . . 1 . . . . . 47 ALA N . 53750 1 71 . 1 . 1 48 48 HIS H H 1 8.833027695 . . 1 . . . . . 48 HIS H . 53750 1 72 . 1 . 1 48 48 HIS N N 15 117.0515247 . . 1 . . . . . 48 HIS N . 53750 1 73 . 1 . 1 49 49 SER H H 1 8.321385844 . . 1 . . . . . 49 SER H . 53750 1 74 . 1 . 1 49 49 SER N N 15 117.5030984 . . 1 . . . . . 49 SER N . 53750 1 75 . 1 . 1 50 50 ILE H H 1 8.133269959 . . 1 . . . . . 50 ILE H . 53750 1 76 . 1 . 1 50 50 ILE N N 15 124.7978961 . . 1 . . . . . 50 ILE N . 53750 1 77 . 1 . 1 51 51 LYS H H 1 8.505105721 . . 1 . . . . . 51 LYS H . 53750 1 78 . 1 . 1 51 51 LYS N N 15 121.7569441 . . 1 . . . . . 51 LYS N . 53750 1 79 . 1 . 1 52 52 GLY H H 1 7.761746907 . . 1 . . . . . 52 GLY H . 53750 1 80 . 1 . 1 52 52 GLY N N 15 105.8689396 . . 1 . . . . . 52 GLY N . 53750 1 81 . 1 . 1 53 53 GLY H H 1 7.850036912 . . 1 . . . . . 53 GLY H . 53750 1 82 . 1 . 1 53 53 GLY N N 15 111.0075709 . . 1 . . . . . 53 GLY N . 53750 1 83 . 1 . 1 54 54 ALA H H 1 8.811327353 . . 1 . . . . . 54 ALA H . 53750 1 84 . 1 . 1 54 54 ALA N N 15 123.3539209 . . 1 . . . . . 54 ALA N . 53750 1 85 . 1 . 1 55 55 GLY H H 1 7.990477197 . . 1 . . . . . 55 GLY H . 53750 1 86 . 1 . 1 55 55 GLY N N 15 103.9155613 . . 1 . . . . . 55 GLY N . 53750 1 87 . 1 . 1 56 56 THR H H 1 7.550255862 . . 1 . . . . . 56 THR H . 53750 1 88 . 1 . 1 56 56 THR N N 15 120.8236887 . . 1 . . . . . 56 THR N . 53750 1 89 . 1 . 1 57 57 PHE H H 1 6.848640363 . . 1 . . . . . 57 PHE H . 53750 1 90 . 1 . 1 57 57 PHE N N 15 116.6896086 . . 1 . . . . . 57 PHE N . 53750 1 91 . 1 . 1 58 58 GLY H H 1 7.147931818 . . 1 . . . . . 58 GLY H . 53750 1 92 . 1 . 1 58 58 GLY N N 15 107.6444171 . . 1 . . . . . 58 GLY N . 53750 1 93 . 1 . 1 59 59 PHE H H 1 8.093882153 . . 1 . . . . . 59 PHE H . 53750 1 94 . 1 . 1 59 59 PHE N N 15 122.603053 . . 1 . . . . . 59 PHE N . 53750 1 95 . 1 . 1 60 60 SER H H 1 7.967190844 . . 1 . . . . . 60 SER H . 53750 1 96 . 1 . 1 60 60 SER N N 15 119.7994794 . . 1 . . . . . 60 SER N . 53750 1 97 . 1 . 1 61 61 VAL H H 1 7.840828648 . . 1 . . . . . 61 VAL H . 53750 1 98 . 1 . 1 61 61 VAL N N 15 122.4133577 . . 1 . . . . . 61 VAL N . 53750 1 99 . 1 . 1 62 62 LEU H H 1 6.709928599 . . 1 . . . . . 62 LEU H . 53750 1 100 . 1 . 1 62 62 LEU N N 15 122.5517985 . . 1 . . . . . 62 LEU N . 53750 1 101 . 1 . 1 63 63 GLN H H 1 8.596054121 . . 1 . . . . . 63 GLN H . 53750 1 102 . 1 . 1 63 63 GLN N N 15 123.0980926 . . 1 . . . . . 63 GLN N . 53750 1 103 . 1 . 1 64 64 GLU H H 1 8.326759368 . . 1 . . . . . 64 GLU H . 53750 1 104 . 1 . 1 64 64 GLU N N 15 119.2786811 . . 1 . . . . . 64 GLU N . 53750 1 105 . 1 . 1 65 65 THR H H 1 8.061891967 . . 1 . . . . . 65 THR H . 53750 1 106 . 1 . 1 65 65 THR N N 15 116.9862738 . . 1 . . . . . 65 THR N . 53750 1 107 . 1 . 1 66 66 THR H H 1 8.133297333 . . 1 . . . . . 66 THR H . 53750 1 108 . 1 . 1 66 66 THR N N 15 113.4328195 . . 1 . . . . . 66 THR N . 53750 1 109 . 1 . 1 67 67 HIS H H 1 8.570559474 . . 1 . . . . . 67 HIS H . 53750 1 110 . 1 . 1 67 67 HIS N N 15 123.0926413 . . 1 . . . . . 67 HIS N . 53750 1 111 . 1 . 1 68 68 LEU H H 1 7.768976315 . . 1 . . . . . 68 LEU H . 53750 1 112 . 1 . 1 68 68 LEU N N 15 118.2045876 . . 1 . . . . . 68 LEU N . 53750 1 113 . 1 . 1 69 69 MET H H 1 7.703125477 . . 1 . . . . . 69 MET H . 53750 1 114 . 1 . 1 69 69 MET N N 15 119.5182648 . . 1 . . . . . 69 MET N . 53750 1 115 . 1 . 1 70 70 GLU H H 1 9.386619679 . . 1 . . . . . 70 GLU H . 53750 1 116 . 1 . 1 70 70 GLU N N 15 121.7355315 . . 1 . . . . . 70 GLU N . 53750 1 117 . 1 . 1 71 71 ASN H H 1 7.989108505 . . 1 . . . . . 71 ASN H . 53750 1 118 . 1 . 1 71 71 ASN N N 15 117.7488085 . . 1 . . . . . 71 ASN N . 53750 1 119 . 1 . 1 72 72 LEU H H 1 7.190647739 . . 1 . . . . . 72 LEU H . 53750 1 120 . 1 . 1 72 72 LEU N N 15 120.0801039 . . 1 . . . . . 72 LEU N . 53750 1 121 . 1 . 1 74 74 ASP H H 1 8.764637002 . . 1 . . . . . 74 ASP H . 53750 1 122 . 1 . 1 74 74 ASP N N 15 120.6426276 . . 1 . . . . . 74 ASP N . 53750 1 123 . 1 . 1 76 76 ALA H H 1 8.33221794 . . 1 . . . . . 76 ALA H . 53750 1 124 . 1 . 1 76 76 ALA N N 15 121.5213137 . . 1 . . . . . 76 ALA N . 53750 1 125 . 1 . 1 77 77 ARG H H 1 8.810228847 . . 1 . . . . . 77 ARG H . 53750 1 126 . 1 . 1 77 77 ARG N N 15 120.6690742 . . 1 . . . . . 77 ARG N . 53750 1 127 . 1 . 1 79 79 GLY H H 1 7.76407619 . . 1 . . . . . 79 GLY H . 53750 1 128 . 1 . 1 79 79 GLY N N 15 108.1302571 . . 1 . . . . . 79 GLY N . 53750 1 129 . 1 . 1 80 80 GLU H H 1 7.940034389 . . 1 . . . . . 80 GLU H . 53750 1 130 . 1 . 1 80 80 GLU N N 15 118.358551 . . 1 . . . . . 80 GLU N . 53750 1 131 . 1 . 1 81 81 MET H H 1 6.925891818 . . 1 . . . . . 81 MET H . 53750 1 132 . 1 . 1 81 81 MET N N 15 117.5860298 . . 1 . . . . . 81 MET N . 53750 1 133 . 1 . 1 82 82 GLN H H 1 8.63877161 . . 1 . . . . . 82 GLN H . 53750 1 134 . 1 . 1 82 82 GLN N N 15 126.6239269 . . 1 . . . . . 82 GLN N . 53750 1 135 . 1 . 1 84 84 ASN H H 1 6.63209498 . . 1 . . . . . 84 ASN H . 53750 1 136 . 1 . 1 84 84 ASN N N 15 112.3697629 . . 1 . . . . . 84 ASN N . 53750 1 137 . 1 . 1 86 86 ASP H H 1 7.90786465 . . 1 . . . . . 86 ASP H . 53750 1 138 . 1 . 1 86 86 ASP N N 15 122.6748713 . . 1 . . . . . 86 ASP N . 53750 1 139 . 1 . 1 87 87 ILE H H 1 8.331668165 . . 1 . . . . . 87 ILE H . 53750 1 140 . 1 . 1 87 87 ILE N N 15 123.2588024 . . 1 . . . . . 87 ILE N . 53750 1 141 . 1 . 1 88 88 ILE H H 1 7.709192706 . . 1 . . . . . 88 ILE H . 53750 1 142 . 1 . 1 88 88 ILE N N 15 120.2076344 . . 1 . . . . . 88 ILE N . 53750 1 143 . 1 . 1 89 89 ASN H H 1 8.406371869 . . 1 . . . . . 89 ASN H . 53750 1 144 . 1 . 1 89 89 ASN N N 15 118.8574547 . . 1 . . . . . 89 ASN N . 53750 1 145 . 1 . 1 90 90 LEU H H 1 7.905311218 . . 1 . . . . . 90 LEU H . 53750 1 146 . 1 . 1 90 90 LEU N N 15 125.2030664 . . 1 . . . . . 90 LEU N . 53750 1 147 . 1 . 1 91 91 PHE H H 1 8.8031361 . . 1 . . . . . 91 PHE H . 53750 1 148 . 1 . 1 91 91 PHE N N 15 124.0919117 . . 1 . . . . . 91 PHE N . 53750 1 149 . 1 . 1 92 92 LEU H H 1 8.705359287 . . 1 . . . . . 92 LEU H . 53750 1 150 . 1 . 1 92 92 LEU N N 15 123.4090848 . . 1 . . . . . 92 LEU N . 53750 1 151 . 1 . 1 93 93 GLU H H 1 8.36977682 . . 1 . . . . . 93 GLU H . 53750 1 152 . 1 . 1 93 93 GLU N N 15 122.2173333 . . 1 . . . . . 93 GLU N . 53750 1 153 . 1 . 1 94 94 THR H H 1 8.601786327 . . 1 . . . . . 94 THR H . 53750 1 154 . 1 . 1 94 94 THR N N 15 118.1624878 . . 1 . . . . . 94 THR N . 53750 1 155 . 1 . 1 96 96 ASP H H 1 7.93231157 . . 1 . . . . . 96 ASP H . 53750 1 156 . 1 . 1 96 96 ASP N N 15 121.5470402 . . 1 . . . . . 96 ASP N . 53750 1 157 . 1 . 1 98 98 MET H H 1 9.169369698 . . 1 . . . . . 98 MET H . 53750 1 158 . 1 . 1 98 98 MET N N 15 122.807106 . . 1 . . . . . 98 MET N . 53750 1 159 . 1 . 1 99 99 GLN H H 1 8.33199501 . . 1 . . . . . 99 GLN H . 53750 1 160 . 1 . 1 99 99 GLN N N 15 119.6377792 . . 1 . . . . . 99 GLN N . 53750 1 161 . 1 . 1 100 100 GLU H H 1 7.755674096 . . 1 . . . . . 100 GLU H . 53750 1 162 . 1 . 1 100 100 GLU N N 15 119.9347792 . . 1 . . . . . 100 GLU N . 53750 1 163 . 1 . 1 103 103 ASP H H 1 8.577613459 . . 1 . . . . . 103 ASP H . 53750 1 164 . 1 . 1 103 103 ASP N N 15 118.642519 . . 1 . . . . . 103 ASP N . 53750 1 165 . 1 . 1 104 104 ALA H H 1 7.660433855 . . 1 . . . . . 104 ALA H . 53750 1 166 . 1 . 1 104 104 ALA N N 15 125.1202707 . . 1 . . . . . 104 ALA N . 53750 1 167 . 1 . 1 105 105 TYR H H 1 7.765306968 . . 1 . . . . . 105 TYR H . 53750 1 168 . 1 . 1 105 105 TYR N N 15 119.7284928 . . 1 . . . . . 105 TYR N . 53750 1 169 . 1 . 1 107 107 GLN H H 1 7.185525699 . . 1 . . . . . 107 GLN H . 53750 1 170 . 1 . 1 107 107 GLN N N 15 116.1605345 . . 1 . . . . . 107 GLN N . 53750 1 171 . 1 . 1 108 108 SER H H 1 8.09891246 . . 1 . . . . . 108 SER H . 53750 1 172 . 1 . 1 108 108 SER N N 15 113.6215844 . . 1 . . . . . 108 SER N . 53750 1 173 . 1 . 1 109 109 GLN H H 1 8.113760882 . . 1 . . . . . 109 GLN H . 53750 1 174 . 1 . 1 109 109 GLN N N 15 118.3831548 . . 1 . . . . . 109 GLN N . 53750 1 175 . 1 . 1 110 110 GLU H H 1 8.279257206 . . 1 . . . . . 110 GLU H . 53750 1 176 . 1 . 1 110 110 GLU N N 15 121.0467306 . . 1 . . . . . 110 GLU N . 53750 1 177 . 1 . 1 113 113 ALA H H 1 8.825192197 . . 1 . . . . . 113 ALA H . 53750 1 178 . 1 . 1 113 113 ALA N N 15 133.2706632 . . 1 . . . . . 113 ALA N . 53750 1 179 . 1 . 1 114 114 ALA H H 1 8.270829828 . . 1 . . . . . 114 ALA H . 53750 1 180 . 1 . 1 114 114 ALA N N 15 121.9858462 . . 1 . . . . . 114 ALA N . 53750 1 181 . 1 . 1 115 115 SER H H 1 8.360970282 . . 1 . . . . . 115 SER H . 53750 1 182 . 1 . 1 115 115 SER N N 15 116.9125732 . . 1 . . . . . 115 SER N . 53750 1 183 . 1 . 1 116 116 PHE H H 1 7.239601968 . . 1 . . . . . 116 PHE H . 53750 1 184 . 1 . 1 116 116 PHE N N 15 123.2666102 . . 1 . . . . . 116 PHE N . 53750 1 185 . 1 . 1 118 118 TYR H H 1 7.951424772 . . 1 . . . . . 118 TYR H . 53750 1 186 . 1 . 1 118 118 TYR N N 15 119.2595756 . . 1 . . . . . 118 TYR N . 53750 1 187 . 1 . 1 119 119 ILE H H 1 8.396054965 . . 1 . . . . . 119 ILE H . 53750 1 188 . 1 . 1 119 119 ILE N N 15 122.9423428 . . 1 . . . . . 119 ILE N . 53750 1 189 . 1 . 1 121 121 GLN H H 1 7.561843768 . . 1 . . . . . 121 GLN H . 53750 1 190 . 1 . 1 121 121 GLN N N 15 118.6559446 . . 1 . . . . . 121 GLN N . 53750 1 191 . 1 . 1 122 122 ALA H H 1 7.676082283 . . 1 . . . . . 122 ALA H . 53750 1 192 . 1 . 1 122 122 ALA N N 15 123.0111157 . . 1 . . . . . 122 ALA N . 53750 1 193 . 1 . 1 123 123 LEU H H 1 8.510296092 . . 1 . . . . . 123 LEU H . 53750 1 194 . 1 . 1 123 123 LEU N N 15 118.9742402 . . 1 . . . . . 123 LEU N . 53750 1 195 . 1 . 1 125 125 GLN H H 1 8.066720836 . . 1 . . . . . 125 GLN H . 53750 1 196 . 1 . 1 125 125 GLN N N 15 119.9350475 . . 1 . . . . . 125 GLN N . 53750 1 197 . 1 . 1 126 126 LEU H H 1 7.460671556 . . 1 . . . . . 126 LEU H . 53750 1 198 . 1 . 1 126 126 LEU N N 15 119.651428 . . 1 . . . . . 126 LEU N . 53750 1 199 . 1 . 1 127 127 ALA H H 1 7.471425501 . . 1 . . . . . 127 ALA H . 53750 1 200 . 1 . 1 127 127 ALA N N 15 120.7173444 . . 1 . . . . . 127 ALA N . 53750 1 201 . 1 . 1 128 128 LEU H H 1 7.711959762 . . 1 . . . . . 128 LEU H . 53750 1 202 . 1 . 1 128 128 LEU N N 15 119.445265 . . 1 . . . . . 128 LEU N . 53750 1 203 . 1 . 1 129 129 GLU H H 1 8.105629809 . . 1 . . . . . 129 GLU H . 53750 1 204 . 1 . 1 129 129 GLU N N 15 120.8226843 . . 1 . . . . . 129 GLU N . 53750 1 205 . 1 . 1 130 130 ALA H H 1 8.169022271 . . 1 . . . . . 130 ALA H . 53750 1 206 . 1 . 1 130 130 ALA N N 15 123.1755222 . . 1 . . . . . 130 ALA N . 53750 1 207 . 1 . 1 131 131 LYS H H 1 7.687793685 . . 1 . . . . . 131 LYS H . 53750 1 208 . 1 . 1 131 131 LYS N N 15 118.2485655 . . 1 . . . . . 131 LYS N . 53750 1 209 . 1 . 1 132 132 GLY H H 1 8.012840362 . . 1 . . . . . 132 GLY H . 53750 1 210 . 1 . 1 132 132 GLY N N 15 109.3978274 . . 1 . . . . . 132 GLY N . 53750 1 211 . 1 . 1 133 133 GLU H H 1 8.212921327 . . 1 . . . . . 133 GLU H . 53750 1 212 . 1 . 1 133 133 GLU N N 15 121.3494094 . . 1 . . . . . 133 GLU N . 53750 1 213 . 1 . 1 134 134 THR H H 1 7.767490188 . . 1 . . . . . 134 THR H . 53750 1 214 . 1 . 1 134 134 THR N N 15 120.502427 . . 1 . . . . . 134 THR N . 53750 1 stop_ save_