data_50214 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50214 _Entry.Title ; 1HN and 15N assignment of PhoQ PD at pH 6.5 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-03-18 _Entry.Accession_date 2020-03-18 _Entry.Last_release_date 2020-03-20 _Entry.Original_release_date 2020-03-20 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _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 1 _Entry.Generated_software_label $software_1 _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 Kevin Hicks . G. . . 50214 2 Delbecq Scott . P. . . 50214 3 Sancho-Vaello Enea . . . . 50214 4 Blanc Marie-Pierre . . . . 50214 5 Dove Katja . K. . . 50214 6 Prost Lynne . R. . . 50214 7 Daley Margaret . E. . . 50214 8 Zeth Kornelius . . . . 50214 9 Klevit Rachel . E. . . 50214 10 Miller Samuel . I. . . 50214 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Department of Microbiology, University of Washington Medical School, Seattle, United States' . 50214 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50214 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 125 50214 '1H chemical shifts' 125 50214 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 . . 2020-04-21 . original BMRB . 50214 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1YAX 'CYSTAL STRUCTURE ANALYSIS OF S.TYPHIMURIUM PHOQ SENSOR DOMAIN WITH CALCIUM' 50214 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50214 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 26002083 _Citation.DOI 10.7554/eLife.06792 _Citation.Full_citation . _Citation.Title ; Acidic pH and divalent cation sensing by PhoQ are dispensable for systemic salmonellae virulence. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Elife _Citation.Journal_name_full eLife _Citation.Journal_volume 4 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 2050-084X _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 e06792 _Citation.Page_last e06792 _Citation.Year 2015 _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 Kevin Hicks K. G. . . 50214 1 2 Scott Delbecq S. P. . . 50214 1 3 Enea Sancho-Vaello E. . . . 50214 1 4 Marie-Pierre Blanc M. P. . . 50214 1 5 Katja Dove K. K. . . 50214 1 6 Lynne Prost L. R. . . 50214 1 7 Margaret Daley M. E. . . 50214 1 8 Kornelius Zeth K. . . . 50214 1 9 Rachel Klevit R. E. . . 50214 1 10 Samuel Miller S. I. . . 50214 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50214 _Assembly.ID 1 _Assembly.Name PhoQ_PD _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 PhoQ_PD 1 $entity_1 . . yes native no no . . . 50214 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1YAX . . X-ray 2.4 . . 50214 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50214 _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 ; MDKTTFRLLRGESNLFYTLA KWENNKISVELPENLDMQSP TMTLIYDETGKLLWTQRNIP WLIKSIQPEWLKTNGFHEIE TNVDATSTLLSEDHSAQEKL KEVREDDDDAEMTHSVAVNI YPATARMPQLTIVVVDTIPI ELKRSYMHHHHHH ; _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 153 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'Periplasmic domain' _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_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP D0ZV89.1 . 'Virulence sensor histidine kinase PhoQ' . . . . . . . . . . . . . . 50214 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Sensor Histidine Kinase' 50214 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 44 MET . 50214 1 2 45 ASP . 50214 1 3 46 LYS . 50214 1 4 47 THR . 50214 1 5 48 THR . 50214 1 6 49 PHE . 50214 1 7 50 ARG . 50214 1 8 51 LEU . 50214 1 9 52 LEU . 50214 1 10 53 ARG . 50214 1 11 54 GLY . 50214 1 12 55 GLU . 50214 1 13 56 SER . 50214 1 14 57 ASN . 50214 1 15 58 LEU . 50214 1 16 59 PHE . 50214 1 17 60 TYR . 50214 1 18 61 THR . 50214 1 19 62 LEU . 50214 1 20 63 ALA . 50214 1 21 64 LYS . 50214 1 22 65 TRP . 50214 1 23 66 GLU . 50214 1 24 67 ASN . 50214 1 25 68 ASN . 50214 1 26 69 LYS . 50214 1 27 70 ILE . 50214 1 28 71 SER . 50214 1 29 72 VAL . 50214 1 30 73 GLU . 50214 1 31 74 LEU . 50214 1 32 75 PRO . 50214 1 33 76 GLU . 50214 1 34 77 ASN . 50214 1 35 78 LEU . 50214 1 36 79 ASP . 50214 1 37 80 MET . 50214 1 38 81 GLN . 50214 1 39 82 SER . 50214 1 40 83 PRO . 50214 1 41 84 THR . 50214 1 42 85 MET . 50214 1 43 86 THR . 50214 1 44 87 LEU . 50214 1 45 88 ILE . 50214 1 46 89 TYR . 50214 1 47 90 ASP . 50214 1 48 91 GLU . 50214 1 49 92 THR . 50214 1 50 93 GLY . 50214 1 51 94 LYS . 50214 1 52 95 LEU . 50214 1 53 96 LEU . 50214 1 54 97 TRP . 50214 1 55 98 THR . 50214 1 56 99 GLN . 50214 1 57 100 ARG . 50214 1 58 101 ASN . 50214 1 59 102 ILE . 50214 1 60 103 PRO . 50214 1 61 104 TRP . 50214 1 62 105 LEU . 50214 1 63 106 ILE . 50214 1 64 107 LYS . 50214 1 65 108 SER . 50214 1 66 109 ILE . 50214 1 67 110 GLN . 50214 1 68 111 PRO . 50214 1 69 112 GLU . 50214 1 70 113 TRP . 50214 1 71 114 LEU . 50214 1 72 115 LYS . 50214 1 73 116 THR . 50214 1 74 117 ASN . 50214 1 75 118 GLY . 50214 1 76 119 PHE . 50214 1 77 120 HIS . 50214 1 78 121 GLU . 50214 1 79 122 ILE . 50214 1 80 123 GLU . 50214 1 81 124 THR . 50214 1 82 125 ASN . 50214 1 83 126 VAL . 50214 1 84 127 ASP . 50214 1 85 128 ALA . 50214 1 86 129 THR . 50214 1 87 130 SER . 50214 1 88 131 THR . 50214 1 89 132 LEU . 50214 1 90 133 LEU . 50214 1 91 134 SER . 50214 1 92 135 GLU . 50214 1 93 136 ASP . 50214 1 94 137 HIS . 50214 1 95 138 SER . 50214 1 96 139 ALA . 50214 1 97 140 GLN . 50214 1 98 141 GLU . 50214 1 99 142 LYS . 50214 1 100 143 LEU . 50214 1 101 144 LYS . 50214 1 102 145 GLU . 50214 1 103 146 VAL . 50214 1 104 147 ARG . 50214 1 105 148 GLU . 50214 1 106 149 ASP . 50214 1 107 150 ASP . 50214 1 108 151 ASP . 50214 1 109 152 ASP . 50214 1 110 153 ALA . 50214 1 111 154 GLU . 50214 1 112 155 MET . 50214 1 113 156 THR . 50214 1 114 157 HIS . 50214 1 115 158 SER . 50214 1 116 159 VAL . 50214 1 117 160 ALA . 50214 1 118 161 VAL . 50214 1 119 162 ASN . 50214 1 120 163 ILE . 50214 1 121 164 TYR . 50214 1 122 165 PRO . 50214 1 123 166 ALA . 50214 1 124 167 THR . 50214 1 125 168 ALA . 50214 1 126 169 ARG . 50214 1 127 170 MET . 50214 1 128 171 PRO . 50214 1 129 172 GLN . 50214 1 130 173 LEU . 50214 1 131 174 THR . 50214 1 132 175 ILE . 50214 1 133 176 VAL . 50214 1 134 177 VAL . 50214 1 135 178 VAL . 50214 1 136 179 ASP . 50214 1 137 180 THR . 50214 1 138 181 ILE . 50214 1 139 182 PRO . 50214 1 140 183 ILE . 50214 1 141 184 GLU . 50214 1 142 185 LEU . 50214 1 143 186 LYS . 50214 1 144 187 ARG . 50214 1 145 188 SER . 50214 1 146 189 TYR . 50214 1 147 190 MET . 50214 1 148 191 HIS . 50214 1 149 192 HIS . 50214 1 150 193 HIS . 50214 1 151 194 HIS . 50214 1 152 195 HIS . 50214 1 153 196 HIS . 50214 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 50214 1 . ASP 2 2 50214 1 . LYS 3 3 50214 1 . THR 4 4 50214 1 . THR 5 5 50214 1 . PHE 6 6 50214 1 . ARG 7 7 50214 1 . LEU 8 8 50214 1 . LEU 9 9 50214 1 . ARG 10 10 50214 1 . GLY 11 11 50214 1 . GLU 12 12 50214 1 . SER 13 13 50214 1 . ASN 14 14 50214 1 . LEU 15 15 50214 1 . PHE 16 16 50214 1 . TYR 17 17 50214 1 . THR 18 18 50214 1 . LEU 19 19 50214 1 . ALA 20 20 50214 1 . LYS 21 21 50214 1 . TRP 22 22 50214 1 . GLU 23 23 50214 1 . ASN 24 24 50214 1 . ASN 25 25 50214 1 . LYS 26 26 50214 1 . ILE 27 27 50214 1 . SER 28 28 50214 1 . VAL 29 29 50214 1 . GLU 30 30 50214 1 . LEU 31 31 50214 1 . PRO 32 32 50214 1 . GLU 33 33 50214 1 . ASN 34 34 50214 1 . LEU 35 35 50214 1 . ASP 36 36 50214 1 . MET 37 37 50214 1 . GLN 38 38 50214 1 . SER 39 39 50214 1 . PRO 40 40 50214 1 . THR 41 41 50214 1 . MET 42 42 50214 1 . THR 43 43 50214 1 . LEU 44 44 50214 1 . ILE 45 45 50214 1 . TYR 46 46 50214 1 . ASP 47 47 50214 1 . GLU 48 48 50214 1 . THR 49 49 50214 1 . GLY 50 50 50214 1 . LYS 51 51 50214 1 . LEU 52 52 50214 1 . LEU 53 53 50214 1 . TRP 54 54 50214 1 . THR 55 55 50214 1 . GLN 56 56 50214 1 . ARG 57 57 50214 1 . ASN 58 58 50214 1 . ILE 59 59 50214 1 . PRO 60 60 50214 1 . TRP 61 61 50214 1 . LEU 62 62 50214 1 . ILE 63 63 50214 1 . LYS 64 64 50214 1 . SER 65 65 50214 1 . ILE 66 66 50214 1 . GLN 67 67 50214 1 . PRO 68 68 50214 1 . GLU 69 69 50214 1 . TRP 70 70 50214 1 . LEU 71 71 50214 1 . LYS 72 72 50214 1 . THR 73 73 50214 1 . ASN 74 74 50214 1 . GLY 75 75 50214 1 . PHE 76 76 50214 1 . HIS 77 77 50214 1 . GLU 78 78 50214 1 . ILE 79 79 50214 1 . GLU 80 80 50214 1 . THR 81 81 50214 1 . ASN 82 82 50214 1 . VAL 83 83 50214 1 . ASP 84 84 50214 1 . ALA 85 85 50214 1 . THR 86 86 50214 1 . SER 87 87 50214 1 . THR 88 88 50214 1 . LEU 89 89 50214 1 . LEU 90 90 50214 1 . SER 91 91 50214 1 . GLU 92 92 50214 1 . ASP 93 93 50214 1 . HIS 94 94 50214 1 . SER 95 95 50214 1 . ALA 96 96 50214 1 . GLN 97 97 50214 1 . GLU 98 98 50214 1 . LYS 99 99 50214 1 . LEU 100 100 50214 1 . LYS 101 101 50214 1 . GLU 102 102 50214 1 . VAL 103 103 50214 1 . ARG 104 104 50214 1 . GLU 105 105 50214 1 . ASP 106 106 50214 1 . ASP 107 107 50214 1 . ASP 108 108 50214 1 . ASP 109 109 50214 1 . ALA 110 110 50214 1 . GLU 111 111 50214 1 . MET 112 112 50214 1 . THR 113 113 50214 1 . HIS 114 114 50214 1 . SER 115 115 50214 1 . VAL 116 116 50214 1 . ALA 117 117 50214 1 . VAL 118 118 50214 1 . ASN 119 119 50214 1 . ILE 120 120 50214 1 . TYR 121 121 50214 1 . PRO 122 122 50214 1 . ALA 123 123 50214 1 . THR 124 124 50214 1 . ALA 125 125 50214 1 . ARG 126 126 50214 1 . MET 127 127 50214 1 . PRO 128 128 50214 1 . GLN 129 129 50214 1 . LEU 130 130 50214 1 . THR 131 131 50214 1 . ILE 132 132 50214 1 . VAL 133 133 50214 1 . VAL 134 134 50214 1 . VAL 135 135 50214 1 . ASP 136 136 50214 1 . THR 137 137 50214 1 . ILE 138 138 50214 1 . PRO 139 139 50214 1 . ILE 140 140 50214 1 . GLU 141 141 50214 1 . LEU 142 142 50214 1 . LYS 143 143 50214 1 . ARG 144 144 50214 1 . SER 145 145 50214 1 . TYR 146 146 50214 1 . MET 147 147 50214 1 . HIS 148 148 50214 1 . HIS 149 149 50214 1 . HIS 150 150 50214 1 . HIS 151 151 50214 1 . HIS 152 152 50214 1 . HIS 153 153 50214 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50214 _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 . 28901 organism . 'Salmonella typhimurium' 'Salmonella typhimurium' . . Bacteria . Salmonella enterica . . . . . . . . . . . . . 50214 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 50214 _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 . . 'pET11a-phoQ 45-190-(His)6' . . . 50214 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50214 _Sample.ID 1 _Sample.Name PhoQ_PD _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 PhoQ_PD '[U-100% 15N]' . . 1 $entity_1 . . 400 . . uM . . . . 50214 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 50214 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 50214 1 4 'magnesium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 50214 1 5 EDTA 'natural abundance' . . . . . . 20 . . mM . . . . 50214 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 50214 _Sample_condition_list.ID 1 _Sample_condition_list.Name Acquisition _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.2 . M 50214 1 pH 6.5 . pH 50214 1 pressure 1 . atm 50214 1 temperature 298 . K 50214 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50214 _Software.ID 1 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 50214 1 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 50214 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 700 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 50214 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50214 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 50214 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name H _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 water protons . . . . ppm 4.7 internal direct 1 . . . . . 50214 1 N 15 water protons . . . . ppm 4.7 internal indirect . . . . . . 50214 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 50214 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'pH 6.5' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 50214 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 . . 50214 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 ASP H H 1 8.435 0.000 . 1 . . . . . 45 ASP H . 50214 1 2 . 1 . 1 2 2 ASP N N 15 125.354 0.000 . 1 . . . . . 45 ASP N . 50214 1 3 . 1 . 1 3 3 LYS H H 1 8.711 0.000 . 1 . . . . . 46 LYS H . 50214 1 4 . 1 . 1 3 3 LYS N N 15 123.344 0.000 . 1 . . . . . 46 LYS N . 50214 1 5 . 1 . 1 4 4 THR H H 1 8.037 0.000 . 1 . . . . . 47 THR H . 50214 1 6 . 1 . 1 4 4 THR N N 15 115.111 0.000 . 1 . . . . . 47 THR N . 50214 1 7 . 1 . 1 5 5 THR H H 1 7.874 0.000 . 1 . . . . . 48 THR H . 50214 1 8 . 1 . 1 5 5 THR N N 15 119.837 0.000 . 1 . . . . . 48 THR N . 50214 1 9 . 1 . 1 6 6 PHE H H 1 8.091 0.000 . 1 . . . . . 49 PHE H . 50214 1 10 . 1 . 1 6 6 PHE N N 15 121.911 0.000 . 1 . . . . . 49 PHE N . 50214 1 11 . 1 . 1 7 7 ARG H H 1 8.071 0.000 . 1 . . . . . 50 ARG H . 50214 1 12 . 1 . 1 7 7 ARG N N 15 118.992 0.000 . 1 . . . . . 50 ARG N . 50214 1 13 . 1 . 1 8 8 LEU H H 1 8.051 0.000 . 1 . . . . . 51 LEU H . 50214 1 14 . 1 . 1 8 8 LEU N N 15 122.617 0.000 . 1 . . . . . 51 LEU N . 50214 1 15 . 1 . 1 11 11 GLY H H 1 8.193 0.000 . 1 . . . . . 54 GLY H . 50214 1 16 . 1 . 1 11 11 GLY N N 15 107.915 0.000 . 1 . . . . . 54 GLY N . 50214 1 17 . 1 . 1 12 12 GLU H H 1 8.098 0.000 . 1 . . . . . 55 GLU H . 50214 1 18 . 1 . 1 12 12 GLU N N 15 123.421 0.000 . 1 . . . . . 55 GLU N . 50214 1 19 . 1 . 1 13 13 SER H H 1 8.029 0.000 . 1 . . . . . 56 SER H . 50214 1 20 . 1 . 1 13 13 SER N N 15 114.471 0.000 . 1 . . . . . 56 SER N . 50214 1 21 . 1 . 1 14 14 ASN H H 1 8.292 0.000 . 1 . . . . . 57 ASN H . 50214 1 22 . 1 . 1 14 14 ASN N N 15 116.999 0.000 . 1 . . . . . 57 ASN N . 50214 1 23 . 1 . 1 15 15 LEU H H 1 7.968 0.000 . 1 . . . . . 58 LEU H . 50214 1 24 . 1 . 1 15 15 LEU N N 15 122.283 0.000 . 1 . . . . . 58 LEU N . 50214 1 25 . 1 . 1 16 16 PHE H H 1 8.463 0.000 . 1 . . . . . 59 PHE H . 50214 1 26 . 1 . 1 16 16 PHE N N 15 119.412 0.000 . 1 . . . . . 59 PHE N . 50214 1 27 . 1 . 1 18 18 THR H H 1 7.661 0.000 . 1 . . . . . 61 THR H . 50214 1 28 . 1 . 1 18 18 THR N N 15 109.658 0.000 . 1 . . . . . 61 THR N . 50214 1 29 . 1 . 1 19 19 LEU H H 1 7.381 0.000 . 1 . . . . . 62 LEU H . 50214 1 30 . 1 . 1 19 19 LEU N N 15 121.155 0.000 . 1 . . . . . 62 LEU N . 50214 1 31 . 1 . 1 20 20 ALA H H 1 7.183 0.000 . 1 . . . . . 63 ALA H . 50214 1 32 . 1 . 1 20 20 ALA N N 15 123.935 0.000 . 1 . . . . . 63 ALA N . 50214 1 33 . 1 . 1 21 21 LYS H H 1 8.722 0.000 . 1 . . . . . 64 LYS H . 50214 1 34 . 1 . 1 21 21 LYS N N 15 120.921 0.000 . 1 . . . . . 64 LYS N . 50214 1 35 . 1 . 1 22 22 TRP H H 1 8.742 0.000 . 1 . . . . . 65 TRP H . 50214 1 36 . 1 . 1 22 22 TRP N N 15 126.480 0.000 . 1 . . . . . 65 TRP N . 50214 1 37 . 1 . 1 23 23 GLU H H 1 8.324 0.000 . 1 . . . . . 66 GLU H . 50214 1 38 . 1 . 1 23 23 GLU N N 15 127.341 0.000 . 1 . . . . . 66 GLU N . 50214 1 39 . 1 . 1 24 24 ASN H H 1 9.202 0.000 . 1 . . . . . 67 ASN H . 50214 1 40 . 1 . 1 24 24 ASN N N 15 124.073 0.000 . 1 . . . . . 67 ASN N . 50214 1 41 . 1 . 1 25 25 ASN H H 1 8.326 0.000 . 1 . . . . . 68 ASN H . 50214 1 42 . 1 . 1 25 25 ASN N N 15 110.112 0.000 . 1 . . . . . 68 ASN N . 50214 1 43 . 1 . 1 26 26 LYS H H 1 6.858 0.000 . 1 . . . . . 69 LYS H . 50214 1 44 . 1 . 1 26 26 LYS N N 15 117.667 0.000 . 1 . . . . . 69 LYS N . 50214 1 45 . 1 . 1 27 27 ILE H H 1 8.578 0.000 . 1 . . . . . 70 ILE H . 50214 1 46 . 1 . 1 27 27 ILE N N 15 122.708 0.000 . 1 . . . . . 70 ILE N . 50214 1 47 . 1 . 1 28 28 SER H H 1 8.740 0.000 . 1 . . . . . 71 SER H . 50214 1 48 . 1 . 1 28 28 SER N N 15 121.716 0.000 . 1 . . . . . 71 SER N . 50214 1 49 . 1 . 1 29 29 VAL H H 1 8.161 0.000 . 1 . . . . . 72 VAL H . 50214 1 50 . 1 . 1 29 29 VAL N N 15 124.708 0.000 . 1 . . . . . 72 VAL N . 50214 1 51 . 1 . 1 30 30 GLU H H 1 7.995 0.000 . 1 . . . . . 73 GLU H . 50214 1 52 . 1 . 1 30 30 GLU N N 15 129.286 0.000 . 1 . . . . . 73 GLU N . 50214 1 53 . 1 . 1 31 31 LEU H H 1 8.308 0.000 . 1 . . . . . 74 LEU H . 50214 1 54 . 1 . 1 31 31 LEU N N 15 126.331 0.000 . 1 . . . . . 74 LEU N . 50214 1 55 . 1 . 1 33 33 GLU H H 1 8.707 0.000 . 1 . . . . . 76 GLU H . 50214 1 56 . 1 . 1 33 33 GLU N N 15 122.484 0.000 . 1 . . . . . 76 GLU N . 50214 1 57 . 1 . 1 34 34 ASN H H 1 8.437 0.000 . 1 . . . . . 77 ASN H . 50214 1 58 . 1 . 1 34 34 ASN N N 15 116.490 0.000 . 1 . . . . . 77 ASN N . 50214 1 59 . 1 . 1 35 35 LEU H H 1 7.638 0.000 . 1 . . . . . 78 LEU H . 50214 1 60 . 1 . 1 35 35 LEU N N 15 121.893 0.000 . 1 . . . . . 78 LEU N . 50214 1 61 . 1 . 1 36 36 ASP H H 1 8.475 0.000 . 1 . . . . . 79 ASP H . 50214 1 62 . 1 . 1 36 36 ASP N N 15 122.627 0.000 . 1 . . . . . 79 ASP N . 50214 1 63 . 1 . 1 37 37 MET H H 1 8.209 0.000 . 1 . . . . . 80 MET H . 50214 1 64 . 1 . 1 37 37 MET N N 15 119.832 0.000 . 1 . . . . . 80 MET N . 50214 1 65 . 1 . 1 38 38 GLN H H 1 8.197 0.000 . 1 . . . . . 81 GLN H . 50214 1 66 . 1 . 1 38 38 GLN N N 15 119.927 0.000 . 1 . . . . . 81 GLN N . 50214 1 67 . 1 . 1 39 39 SER H H 1 7.838 0.000 . 1 . . . . . 82 SER H . 50214 1 68 . 1 . 1 39 39 SER N N 15 116.430 0.000 . 1 . . . . . 82 SER N . 50214 1 69 . 1 . 1 41 41 THR H H 1 8.154 0.000 . 1 . . . . . 84 THR H . 50214 1 70 . 1 . 1 41 41 THR N N 15 112.959 0.000 . 1 . . . . . 84 THR N . 50214 1 71 . 1 . 1 42 42 MET H H 1 8.880 0.000 . 1 . . . . . 85 MET H . 50214 1 72 . 1 . 1 42 42 MET N N 15 121.284 0.000 . 1 . . . . . 85 MET N . 50214 1 73 . 1 . 1 43 43 THR H H 1 8.010 0.000 . 1 . . . . . 86 THR H . 50214 1 74 . 1 . 1 43 43 THR N N 15 124.028 0.000 . 1 . . . . . 86 THR N . 50214 1 75 . 1 . 1 44 44 LEU H H 1 9.591 0.000 . 1 . . . . . 87 LEU H . 50214 1 76 . 1 . 1 44 44 LEU N N 15 127.210 0.000 . 1 . . . . . 87 LEU N . 50214 1 77 . 1 . 1 45 45 ILE H H 1 9.000 0.000 . 1 . . . . . 88 ILE H . 50214 1 78 . 1 . 1 45 45 ILE N N 15 120.082 0.000 . 1 . . . . . 88 ILE N . 50214 1 79 . 1 . 1 46 46 TYR H H 1 9.895 0.000 . 1 . . . . . 89 TYR H . 50214 1 80 . 1 . 1 46 46 TYR N N 15 128.539 0.000 . 1 . . . . . 89 TYR N . 50214 1 81 . 1 . 1 47 47 ASP H H 1 8.807 0.000 . 1 . . . . . 90 ASP H . 50214 1 82 . 1 . 1 47 47 ASP N N 15 119.087 0.000 . 1 . . . . . 90 ASP N . 50214 1 83 . 1 . 1 48 48 GLU H H 1 9.055 0.000 . 1 . . . . . 91 GLU H . 50214 1 84 . 1 . 1 48 48 GLU N N 15 117.625 0.000 . 1 . . . . . 91 GLU N . 50214 1 85 . 1 . 1 49 49 THR H H 1 8.624 0.000 . 1 . . . . . 92 THR H . 50214 1 86 . 1 . 1 49 49 THR N N 15 113.196 0.000 . 1 . . . . . 92 THR N . 50214 1 87 . 1 . 1 50 50 GLY H H 1 8.243 0.000 . 1 . . . . . 93 GLY H . 50214 1 88 . 1 . 1 50 50 GLY N N 15 111.035 0.000 . 1 . . . . . 93 GLY N . 50214 1 89 . 1 . 1 51 51 LYS H H 1 8.050 0.000 . 1 . . . . . 94 LYS H . 50214 1 90 . 1 . 1 51 51 LYS N N 15 123.788 0.000 . 1 . . . . . 94 LYS N . 50214 1 91 . 1 . 1 52 52 LEU H H 1 8.547 0.000 . 1 . . . . . 95 LEU H . 50214 1 92 . 1 . 1 52 52 LEU N N 15 128.295 0.000 . 1 . . . . . 95 LEU N . 50214 1 93 . 1 . 1 53 53 LEU H H 1 9.680 0.000 . 1 . . . . . 96 LEU H . 50214 1 94 . 1 . 1 53 53 LEU N N 15 128.680 0.000 . 1 . . . . . 96 LEU N . 50214 1 95 . 1 . 1 54 54 TRP H H 1 7.788 0.000 . 1 . . . . . 97 TRP H . 50214 1 96 . 1 . 1 54 54 TRP N N 15 119.696 0.000 . 1 . . . . . 97 TRP N . 50214 1 97 . 1 . 1 55 55 THR H H 1 7.405 0.000 . 1 . . . . . 98 THR H . 50214 1 98 . 1 . 1 55 55 THR N N 15 119.889 0.000 . 1 . . . . . 98 THR N . 50214 1 99 . 1 . 1 56 56 GLN H H 1 7.901 0.000 . 1 . . . . . 99 GLN H . 50214 1 100 . 1 . 1 56 56 GLN N N 15 128.533 0.000 . 1 . . . . . 99 GLN N . 50214 1 101 . 1 . 1 57 57 ARG H H 1 7.098 0.000 . 1 . . . . . 100 ARG H . 50214 1 102 . 1 . 1 57 57 ARG N N 15 111.978 0.000 . 1 . . . . . 100 ARG N . 50214 1 103 . 1 . 1 58 58 ASN H H 1 9.072 0.000 . 1 . . . . . 101 ASN H . 50214 1 104 . 1 . 1 58 58 ASN N N 15 124.443 0.000 . 1 . . . . . 101 ASN N . 50214 1 105 . 1 . 1 59 59 ILE H H 1 6.461 0.000 . 1 . . . . . 102 ILE H . 50214 1 106 . 1 . 1 59 59 ILE N N 15 125.453 0.000 . 1 . . . . . 102 ILE N . 50214 1 107 . 1 . 1 61 61 TRP H H 1 8.228 0.000 . 1 . . . . . 104 TRP H . 50214 1 108 . 1 . 1 61 61 TRP N N 15 115.152 0.000 . 1 . . . . . 104 TRP N . 50214 1 109 . 1 . 1 62 62 LEU H H 1 6.003 0.000 . 1 . . . . . 105 LEU H . 50214 1 110 . 1 . 1 62 62 LEU N N 15 126.169 0.000 . 1 . . . . . 105 LEU N . 50214 1 111 . 1 . 1 63 63 ILE H H 1 7.259 0.000 . 1 . . . . . 106 ILE H . 50214 1 112 . 1 . 1 63 63 ILE N N 15 120.565 0.000 . 1 . . . . . 106 ILE N . 50214 1 113 . 1 . 1 64 64 LYS H H 1 7.816 0.000 . 1 . . . . . 107 LYS H . 50214 1 114 . 1 . 1 64 64 LYS N N 15 117.222 0.000 . 1 . . . . . 107 LYS N . 50214 1 115 . 1 . 1 65 65 SER H H 1 7.525 0.000 . 1 . . . . . 108 SER H . 50214 1 116 . 1 . 1 65 65 SER N N 15 114.819 0.000 . 1 . . . . . 108 SER N . 50214 1 117 . 1 . 1 66 66 ILE H H 1 6.869 0.000 . 1 . . . . . 109 ILE H . 50214 1 118 . 1 . 1 66 66 ILE N N 15 121.666 0.000 . 1 . . . . . 109 ILE N . 50214 1 119 . 1 . 1 69 69 GLU H H 1 8.518 0.000 . 1 . . . . . 112 GLU H . 50214 1 120 . 1 . 1 69 69 GLU N N 15 117.782 0.000 . 1 . . . . . 112 GLU N . 50214 1 121 . 1 . 1 70 70 TRP H H 1 7.845 0.000 . 1 . . . . . 113 TRP H . 50214 1 122 . 1 . 1 70 70 TRP N N 15 119.121 0.000 . 1 . . . . . 113 TRP N . 50214 1 123 . 1 . 1 71 71 LEU H H 1 7.204 0.000 . 1 . . . . . 114 LEU H . 50214 1 124 . 1 . 1 71 71 LEU N N 15 112.926 0.000 . 1 . . . . . 114 LEU N . 50214 1 125 . 1 . 1 72 72 LYS H H 1 6.939 0.000 . 1 . . . . . 115 LYS H . 50214 1 126 . 1 . 1 72 72 LYS N N 15 113.292 0.000 . 1 . . . . . 115 LYS N . 50214 1 127 . 1 . 1 73 73 THR H H 1 7.297 0.000 . 1 . . . . . 116 THR H . 50214 1 128 . 1 . 1 73 73 THR N N 15 109.348 0.000 . 1 . . . . . 116 THR N . 50214 1 129 . 1 . 1 74 74 ASN H H 1 8.120 0.000 . 1 . . . . . 117 ASN H . 50214 1 130 . 1 . 1 74 74 ASN N N 15 119.526 0.000 . 1 . . . . . 117 ASN N . 50214 1 131 . 1 . 1 75 75 GLY H H 1 8.298 0.000 . 1 . . . . . 118 GLY H . 50214 1 132 . 1 . 1 75 75 GLY N N 15 109.365 0.000 . 1 . . . . . 118 GLY N . 50214 1 133 . 1 . 1 76 76 PHE H H 1 8.007 0.000 . 1 . . . . . 119 PHE H . 50214 1 134 . 1 . 1 76 76 PHE N N 15 119.510 0.000 . 1 . . . . . 119 PHE N . 50214 1 135 . 1 . 1 78 78 GLU H H 1 8.345 0.000 . 1 . . . . . 121 GLU H . 50214 1 136 . 1 . 1 78 78 GLU N N 15 118.523 0.000 . 1 . . . . . 121 GLU N . 50214 1 137 . 1 . 1 79 79 ILE H H 1 9.185 0.000 . 1 . . . . . 122 ILE H . 50214 1 138 . 1 . 1 79 79 ILE N N 15 121.643 0.000 . 1 . . . . . 122 ILE N . 50214 1 139 . 1 . 1 80 80 GLU H H 1 8.774 0.000 . 1 . . . . . 123 GLU H . 50214 1 140 . 1 . 1 80 80 GLU N N 15 127.682 0.000 . 1 . . . . . 123 GLU N . 50214 1 141 . 1 . 1 81 81 THR H H 1 9.120 0.000 . 1 . . . . . 124 THR H . 50214 1 142 . 1 . 1 81 81 THR N N 15 117.398 0.000 . 1 . . . . . 124 THR N . 50214 1 143 . 1 . 1 82 82 ASN H H 1 8.423 0.000 . 1 . . . . . 125 ASN H . 50214 1 144 . 1 . 1 82 82 ASN N N 15 121.703 0.000 . 1 . . . . . 125 ASN N . 50214 1 145 . 1 . 1 84 84 ASP H H 1 8.434 0.000 . 1 . . . . . 127 ASP H . 50214 1 146 . 1 . 1 84 84 ASP N N 15 123.955 0.000 . 1 . . . . . 127 ASP N . 50214 1 147 . 1 . 1 85 85 ALA H H 1 8.090 0.000 . 1 . . . . . 128 ALA H . 50214 1 148 . 1 . 1 85 85 ALA N N 15 124.177 0.000 . 1 . . . . . 128 ALA N . 50214 1 149 . 1 . 1 86 86 THR H H 1 7.993 0.000 . 1 . . . . . 129 THR H . 50214 1 150 . 1 . 1 86 86 THR N N 15 113.545 0.000 . 1 . . . . . 129 THR N . 50214 1 151 . 1 . 1 87 87 SER H H 1 8.317 0.000 . 1 . . . . . 130 SER H . 50214 1 152 . 1 . 1 87 87 SER N N 15 117.000 0.000 . 1 . . . . . 130 SER N . 50214 1 153 . 1 . 1 88 88 THR H H 1 8.102 0.000 . 1 . . . . . 131 THR H . 50214 1 154 . 1 . 1 88 88 THR N N 15 116.842 0.000 . 1 . . . . . 131 THR N . 50214 1 155 . 1 . 1 89 89 LEU H H 1 8.098 0.000 . 1 . . . . . 132 LEU H . 50214 1 156 . 1 . 1 89 89 LEU N N 15 123.421 0.000 . 1 . . . . . 132 LEU N . 50214 1 157 . 1 . 1 91 91 SER H H 1 7.957 0.000 . 1 . . . . . 134 SER H . 50214 1 158 . 1 . 1 91 91 SER N N 15 115.860 0.000 . 1 . . . . . 134 SER N . 50214 1 159 . 1 . 1 92 92 GLU H H 1 8.165 0.000 . 1 . . . . . 135 GLU H . 50214 1 160 . 1 . 1 92 92 GLU N N 15 120.002 0.000 . 1 . . . . . 135 GLU N . 50214 1 161 . 1 . 1 93 93 ASP H H 1 8.175 0.000 . 1 . . . . . 136 ASP H . 50214 1 162 . 1 . 1 93 93 ASP N N 15 119.779 0.000 . 1 . . . . . 136 ASP N . 50214 1 163 . 1 . 1 94 94 HIS H H 1 8.300 0.000 . 1 . . . . . 137 HIS H . 50214 1 164 . 1 . 1 94 94 HIS N N 15 119.275 0.000 . 1 . . . . . 137 HIS N . 50214 1 165 . 1 . 1 95 95 SER H H 1 8.461 0.000 . 1 . . . . . 138 SER H . 50214 1 166 . 1 . 1 95 95 SER N N 15 117.427 0.000 . 1 . . . . . 138 SER N . 50214 1 167 . 1 . 1 97 97 GLN H H 1 8.215 0.000 . 1 . . . . . 140 GLN H . 50214 1 168 . 1 . 1 97 97 GLN N N 15 117.754 0.000 . 1 . . . . . 140 GLN N . 50214 1 169 . 1 . 1 98 98 GLU H H 1 8.099 0.000 . 1 . . . . . 141 GLU H . 50214 1 170 . 1 . 1 98 98 GLU N N 15 120.432 0.000 . 1 . . . . . 141 GLU N . 50214 1 171 . 1 . 1 101 101 LYS H H 1 9.056 0.000 . 1 . . . . . 144 LYS H . 50214 1 172 . 1 . 1 101 101 LYS N N 15 119.674 0.000 . 1 . . . . . 144 LYS N . 50214 1 173 . 1 . 1 103 103 VAL H H 1 7.646 0.000 . 1 . . . . . 146 VAL H . 50214 1 174 . 1 . 1 103 103 VAL N N 15 120.772 0.000 . 1 . . . . . 146 VAL N . 50214 1 175 . 1 . 1 104 104 ARG H H 1 8.474 0.000 . 1 . . . . . 147 ARG H . 50214 1 176 . 1 . 1 104 104 ARG N N 15 122.095 0.000 . 1 . . . . . 147 ARG N . 50214 1 177 . 1 . 1 105 105 GLU H H 1 7.874 0.000 . 1 . . . . . 148 GLU H . 50214 1 178 . 1 . 1 105 105 GLU N N 15 120.421 0.000 . 1 . . . . . 148 GLU N . 50214 1 179 . 1 . 1 107 107 ASP H H 1 8.336 0.000 . 1 . . . . . 150 ASP H . 50214 1 180 . 1 . 1 107 107 ASP N N 15 120.286 0.000 . 1 . . . . . 150 ASP N . 50214 1 181 . 1 . 1 109 109 ASP H H 1 8.169 0.000 . 1 . . . . . 152 ASP H . 50214 1 182 . 1 . 1 109 109 ASP N N 15 119.441 0.000 . 1 . . . . . 152 ASP N . 50214 1 183 . 1 . 1 110 110 ALA H H 1 7.879 0.000 . 1 . . . . . 153 ALA H . 50214 1 184 . 1 . 1 110 110 ALA N N 15 124.068 0.000 . 1 . . . . . 153 ALA N . 50214 1 185 . 1 . 1 111 111 GLU H H 1 8.244 0.000 . 1 . . . . . 154 GLU H . 50214 1 186 . 1 . 1 111 111 GLU N N 15 119.756 0.000 . 1 . . . . . 154 GLU N . 50214 1 187 . 1 . 1 114 114 HIS H H 1 8.257 0.000 . 1 . . . . . 157 HIS H . 50214 1 188 . 1 . 1 114 114 HIS N N 15 126.131 0.000 . 1 . . . . . 157 HIS N . 50214 1 189 . 1 . 1 115 115 SER H H 1 9.077 0.000 . 1 . . . . . 158 SER H . 50214 1 190 . 1 . 1 115 115 SER N N 15 121.413 0.000 . 1 . . . . . 158 SER N . 50214 1 191 . 1 . 1 117 117 ALA H H 1 9.371 0.000 . 1 . . . . . 160 ALA H . 50214 1 192 . 1 . 1 117 117 ALA N N 15 128.972 0.000 . 1 . . . . . 160 ALA N . 50214 1 193 . 1 . 1 118 118 VAL H H 1 8.769 0.000 . 1 . . . . . 161 VAL H . 50214 1 194 . 1 . 1 118 118 VAL N N 15 123.328 0.000 . 1 . . . . . 161 VAL N . 50214 1 195 . 1 . 1 119 119 ASN H H 1 8.789 0.000 . 1 . . . . . 162 ASN H . 50214 1 196 . 1 . 1 119 119 ASN N N 15 127.390 0.000 . 1 . . . . . 162 ASN N . 50214 1 197 . 1 . 1 120 120 ILE H H 1 8.939 0.000 . 1 . . . . . 163 ILE H . 50214 1 198 . 1 . 1 120 120 ILE N N 15 125.343 0.000 . 1 . . . . . 163 ILE N . 50214 1 199 . 1 . 1 121 121 TYR H H 1 9.478 0.000 . 1 . . . . . 164 TYR H . 50214 1 200 . 1 . 1 121 121 TYR N N 15 131.591 0.000 . 1 . . . . . 164 TYR N . 50214 1 201 . 1 . 1 123 123 ALA H H 1 8.832 0.000 . 1 . . . . . 166 ALA H . 50214 1 202 . 1 . 1 123 123 ALA N N 15 124.621 0.000 . 1 . . . . . 166 ALA N . 50214 1 203 . 1 . 1 124 124 THR H H 1 9.161 0.000 . 1 . . . . . 167 THR H . 50214 1 204 . 1 . 1 124 124 THR N N 15 114.373 0.000 . 1 . . . . . 167 THR N . 50214 1 205 . 1 . 1 125 125 ALA H H 1 8.626 0.000 . 1 . . . . . 168 ALA H . 50214 1 206 . 1 . 1 125 125 ALA N N 15 120.841 0.000 . 1 . . . . . 168 ALA N . 50214 1 207 . 1 . 1 126 126 ARG H H 1 7.967 0.000 . 1 . . . . . 169 ARG H . 50214 1 208 . 1 . 1 126 126 ARG N N 15 113.540 0.000 . 1 . . . . . 169 ARG N . 50214 1 209 . 1 . 1 127 127 MET H H 1 7.477 0.000 . 1 . . . . . 170 MET H . 50214 1 210 . 1 . 1 127 127 MET N N 15 121.934 0.000 . 1 . . . . . 170 MET N . 50214 1 211 . 1 . 1 129 129 GLN H H 1 8.651 0.000 . 1 . . . . . 172 GLN H . 50214 1 212 . 1 . 1 129 129 GLN N N 15 120.107 0.000 . 1 . . . . . 172 GLN N . 50214 1 213 . 1 . 1 130 130 LEU H H 1 8.179 0.000 . 1 . . . . . 173 LEU H . 50214 1 214 . 1 . 1 130 130 LEU N N 15 126.331 0.000 . 1 . . . . . 173 LEU N . 50214 1 215 . 1 . 1 131 131 THR H H 1 8.974 0.000 . 1 . . . . . 174 THR H . 50214 1 216 . 1 . 1 131 131 THR N N 15 120.764 0.000 . 1 . . . . . 174 THR N . 50214 1 217 . 1 . 1 132 132 ILE H H 1 9.737 0.000 . 1 . . . . . 175 ILE H . 50214 1 218 . 1 . 1 132 132 ILE N N 15 128.788 0.000 . 1 . . . . . 175 ILE N . 50214 1 219 . 1 . 1 133 133 VAL H H 1 9.821 0.000 . 1 . . . . . 176 VAL H . 50214 1 220 . 1 . 1 133 133 VAL N N 15 133.311 0.000 . 1 . . . . . 176 VAL N . 50214 1 221 . 1 . 1 134 134 VAL H H 1 9.063 0.000 . 1 . . . . . 177 VAL H . 50214 1 222 . 1 . 1 134 134 VAL N N 15 126.477 0.000 . 1 . . . . . 177 VAL N . 50214 1 223 . 1 . 1 135 135 VAL H H 1 9.306 0.000 . 1 . . . . . 178 VAL H . 50214 1 224 . 1 . 1 135 135 VAL N N 15 127.824 0.000 . 1 . . . . . 178 VAL N . 50214 1 225 . 1 . 1 136 136 ASP H H 1 8.829 0.000 . 1 . . . . . 179 ASP H . 50214 1 226 . 1 . 1 136 136 ASP N N 15 127.388 0.000 . 1 . . . . . 179 ASP N . 50214 1 227 . 1 . 1 140 140 ILE H H 1 8.364 0.000 . 1 . . . . . 183 ILE H . 50214 1 228 . 1 . 1 140 140 ILE N N 15 121.759 0.000 . 1 . . . . . 183 ILE N . 50214 1 229 . 1 . 1 143 143 LYS H H 1 8.551 0.000 . 1 . . . . . 186 LYS H . 50214 1 230 . 1 . 1 143 143 LYS N N 15 120.724 0.000 . 1 . . . . . 186 LYS N . 50214 1 231 . 1 . 1 144 144 ARG H H 1 8.216 0.000 . 1 . . . . . 187 ARG H . 50214 1 232 . 1 . 1 144 144 ARG N N 15 122.444 0.000 . 1 . . . . . 187 ARG N . 50214 1 233 . 1 . 1 145 145 SER H H 1 8.319 0.000 . 1 . . . . . 188 SER H . 50214 1 234 . 1 . 1 145 145 SER N N 15 116.727 0.000 . 1 . . . . . 188 SER N . 50214 1 235 . 1 . 1 146 146 TYR H H 1 8.147 0.000 . 1 . . . . . 189 TYR H . 50214 1 236 . 1 . 1 146 146 TYR N N 15 122.685 0.000 . 1 . . . . . 189 TYR N . 50214 1 237 . 1 . 1 147 147 MET H H 1 8.017 0.000 . 1 . . . . . 190 MET H . 50214 1 238 . 1 . 1 147 147 MET N N 15 121.748 0.000 . 1 . . . . . 190 MET N . 50214 1 239 . 1 . 1 148 148 HIS H H 1 8.389 0.000 . 1 . . . . . 191 HIS H . 50214 1 240 . 1 . 1 148 148 HIS N N 15 119.751 0.000 . 1 . . . . . 191 HIS N . 50214 1 241 . 1 . 1 149 149 HIS H H 1 8.445 0.000 . 1 . . . . . 192 HIS H . 50214 1 242 . 1 . 1 149 149 HIS N N 15 119.608 0.000 . 1 . . . . . 192 HIS N . 50214 1 243 . 1 . 1 150 150 HIS H H 1 8.641 0.000 . 1 . . . . . 193 HIS H . 50214 1 244 . 1 . 1 150 150 HIS N N 15 120.515 0.000 . 1 . . . . . 193 HIS N . 50214 1 245 . 1 . 1 151 151 HIS H H 1 8.708 0.000 . 1 . . . . . 194 HIS H . 50214 1 246 . 1 . 1 151 151 HIS N N 15 121.094 0.000 . 1 . . . . . 194 HIS N . 50214 1 247 . 1 . 1 152 152 HIS H H 1 8.652 0.000 . 1 . . . . . 195 HIS H . 50214 1 248 . 1 . 1 152 152 HIS N N 15 121.301 0.000 . 1 . . . . . 195 HIS N . 50214 1 249 . 1 . 1 153 153 HIS H H 1 8.208 0.000 . 1 . . . . . 196 HIS H . 50214 1 250 . 1 . 1 153 153 HIS N N 15 126.109 0.000 . 1 . . . . . 196 HIS N . 50214 1 stop_ save_