data_27007 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27007 _Entry.Title ; Adenylate kinase R119A mutant bound to Ap5A ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-01-19 _Entry.Accession_date 2017-01-19 _Entry.Last_release_date 2017-01-19 _Entry.Original_release_date 2017-01-19 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Adenylate kinase variant R119A in Apo form plus bound to Ap5A, ATP, and AMP' _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 Per Rogne . . . . 27007 2 Magnus Wolf-Watz . . . . 27007 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 27007 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27007 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 133 27007 '1H chemical shifts' 133 27007 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2019-11-22 2017-01-19 update BMRB 'update entry citation' 27007 1 . . 2019-07-30 2017-01-19 original author 'original release' 27007 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 26999 'Adenylate kinase wild type Apo form' 27007 BMRB 27000 'Adenylate kinase R119A mutant Apo form' 27007 BMRB 27001 'Adenylate kinase R119K mutant Apo form' 27007 BMRB 27004 'Adenylate kinase wild type bound to Ap5A' 27007 BMRB 27005 'Adenylate kinase wild type bound to ATP' 27007 BMRB 27006 'Adenylate kinase wild type bound to AMP' 27007 BMRB 27008 'Adenylate kinase R119A mutant bound to ATP' 27007 BMRB 27009 'Adenylate kinase R119A mutant bound to AMP' 27007 BMRB 27010 'Adenylate kinase R119K mutant bound to Ap5A' 27007 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27007 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 31339702 _Citation.Full_citation . _Citation.Title ; Nucleation of an Activating Conformational Change by a Cation-pi Interaction ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 58 _Citation.Journal_issue 32 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-4995 _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 3408 _Citation.Page_last 3412 _Citation.Year 2019 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Per Rogne P. . . . 27007 1 2 David Andersson D. . . . 27007 1 3 Christin Grundstrom C. . . . 27007 1 4 Elisabeth Sauer-Eriksson E. . . . 27007 1 5 Anna Linusson A. . . . 27007 1 6 Magnus Wolf-Watz M. . . . 27007 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 27007 _Assembly.ID 1 _Assembly.Name R119A_Ap5A _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 R119A 1 $R119A A . yes native no no . . . 27007 1 2 Ap5A 2 $entity_AP5 A . no native no no . . . 27007 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_R119A _Entity.Sf_category entity _Entity.Sf_framecode R119A _Entity.Entry_ID 27007 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name R119A _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 ; MRIILLGAPGAGKGTQAQFI MEKYGIPQISTGDMLRAAVK SGSELGKQAKDIMDAGKLVT DELVIALVKERIAQEDCRNG FLLDGFPRTIPQADAMKEAG INVDYVLEFDVPDELIVDAI VGRRVHAPSGRVYHVKFNPP KVEGKDDVTGEELTTRKDDQ EETVRKRLVEYHQMTAPLIG YYSKEAEAGNTKYAKVDGTK PVAEVRADLEKILG ; _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 214 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation R119A _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 27007 1 2 . ARG . 27007 1 3 . ILE . 27007 1 4 . ILE . 27007 1 5 . LEU . 27007 1 6 . LEU . 27007 1 7 . GLY . 27007 1 8 . ALA . 27007 1 9 . PRO . 27007 1 10 . GLY . 27007 1 11 . ALA . 27007 1 12 . GLY . 27007 1 13 . LYS . 27007 1 14 . GLY . 27007 1 15 . THR . 27007 1 16 . GLN . 27007 1 17 . ALA . 27007 1 18 . GLN . 27007 1 19 . PHE . 27007 1 20 . ILE . 27007 1 21 . MET . 27007 1 22 . GLU . 27007 1 23 . LYS . 27007 1 24 . TYR . 27007 1 25 . GLY . 27007 1 26 . ILE . 27007 1 27 . PRO . 27007 1 28 . GLN . 27007 1 29 . ILE . 27007 1 30 . SER . 27007 1 31 . THR . 27007 1 32 . GLY . 27007 1 33 . ASP . 27007 1 34 . MET . 27007 1 35 . LEU . 27007 1 36 . ARG . 27007 1 37 . ALA . 27007 1 38 . ALA . 27007 1 39 . VAL . 27007 1 40 . LYS . 27007 1 41 . SER . 27007 1 42 . GLY . 27007 1 43 . SER . 27007 1 44 . GLU . 27007 1 45 . LEU . 27007 1 46 . GLY . 27007 1 47 . LYS . 27007 1 48 . GLN . 27007 1 49 . ALA . 27007 1 50 . LYS . 27007 1 51 . ASP . 27007 1 52 . ILE . 27007 1 53 . MET . 27007 1 54 . ASP . 27007 1 55 . ALA . 27007 1 56 . GLY . 27007 1 57 . LYS . 27007 1 58 . LEU . 27007 1 59 . VAL . 27007 1 60 . THR . 27007 1 61 . ASP . 27007 1 62 . GLU . 27007 1 63 . LEU . 27007 1 64 . VAL . 27007 1 65 . ILE . 27007 1 66 . ALA . 27007 1 67 . LEU . 27007 1 68 . VAL . 27007 1 69 . LYS . 27007 1 70 . GLU . 27007 1 71 . ARG . 27007 1 72 . ILE . 27007 1 73 . ALA . 27007 1 74 . GLN . 27007 1 75 . GLU . 27007 1 76 . ASP . 27007 1 77 . CYS . 27007 1 78 . ARG . 27007 1 79 . ASN . 27007 1 80 . GLY . 27007 1 81 . PHE . 27007 1 82 . LEU . 27007 1 83 . LEU . 27007 1 84 . ASP . 27007 1 85 . GLY . 27007 1 86 . PHE . 27007 1 87 . PRO . 27007 1 88 . ARG . 27007 1 89 . THR . 27007 1 90 . ILE . 27007 1 91 . PRO . 27007 1 92 . GLN . 27007 1 93 . ALA . 27007 1 94 . ASP . 27007 1 95 . ALA . 27007 1 96 . MET . 27007 1 97 . LYS . 27007 1 98 . GLU . 27007 1 99 . ALA . 27007 1 100 . GLY . 27007 1 101 . ILE . 27007 1 102 . ASN . 27007 1 103 . VAL . 27007 1 104 . ASP . 27007 1 105 . TYR . 27007 1 106 . VAL . 27007 1 107 . LEU . 27007 1 108 . GLU . 27007 1 109 . PHE . 27007 1 110 . ASP . 27007 1 111 . VAL . 27007 1 112 . PRO . 27007 1 113 . ASP . 27007 1 114 . GLU . 27007 1 115 . LEU . 27007 1 116 . ILE . 27007 1 117 . VAL . 27007 1 118 . ASP . 27007 1 119 . ALA . 27007 1 120 . ILE . 27007 1 121 . VAL . 27007 1 122 . GLY . 27007 1 123 . ARG . 27007 1 124 . ARG . 27007 1 125 . VAL . 27007 1 126 . HIS . 27007 1 127 . ALA . 27007 1 128 . PRO . 27007 1 129 . SER . 27007 1 130 . GLY . 27007 1 131 . ARG . 27007 1 132 . VAL . 27007 1 133 . TYR . 27007 1 134 . HIS . 27007 1 135 . VAL . 27007 1 136 . LYS . 27007 1 137 . PHE . 27007 1 138 . ASN . 27007 1 139 . PRO . 27007 1 140 . PRO . 27007 1 141 . LYS . 27007 1 142 . VAL . 27007 1 143 . GLU . 27007 1 144 . GLY . 27007 1 145 . LYS . 27007 1 146 . ASP . 27007 1 147 . ASP . 27007 1 148 . VAL . 27007 1 149 . THR . 27007 1 150 . GLY . 27007 1 151 . GLU . 27007 1 152 . GLU . 27007 1 153 . LEU . 27007 1 154 . THR . 27007 1 155 . THR . 27007 1 156 . ARG . 27007 1 157 . LYS . 27007 1 158 . ASP . 27007 1 159 . ASP . 27007 1 160 . GLN . 27007 1 161 . GLU . 27007 1 162 . GLU . 27007 1 163 . THR . 27007 1 164 . VAL . 27007 1 165 . ARG . 27007 1 166 . LYS . 27007 1 167 . ARG . 27007 1 168 . LEU . 27007 1 169 . VAL . 27007 1 170 . GLU . 27007 1 171 . TYR . 27007 1 172 . HIS . 27007 1 173 . GLN . 27007 1 174 . MET . 27007 1 175 . THR . 27007 1 176 . ALA . 27007 1 177 . PRO . 27007 1 178 . LEU . 27007 1 179 . ILE . 27007 1 180 . GLY . 27007 1 181 . TYR . 27007 1 182 . TYR . 27007 1 183 . SER . 27007 1 184 . LYS . 27007 1 185 . GLU . 27007 1 186 . ALA . 27007 1 187 . GLU . 27007 1 188 . ALA . 27007 1 189 . GLY . 27007 1 190 . ASN . 27007 1 191 . THR . 27007 1 192 . LYS . 27007 1 193 . TYR . 27007 1 194 . ALA . 27007 1 195 . LYS . 27007 1 196 . VAL . 27007 1 197 . ASP . 27007 1 198 . GLY . 27007 1 199 . THR . 27007 1 200 . LYS . 27007 1 201 . PRO . 27007 1 202 . VAL . 27007 1 203 . ALA . 27007 1 204 . GLU . 27007 1 205 . VAL . 27007 1 206 . ARG . 27007 1 207 . ALA . 27007 1 208 . ASP . 27007 1 209 . LEU . 27007 1 210 . GLU . 27007 1 211 . LYS . 27007 1 212 . ILE . 27007 1 213 . LEU . 27007 1 214 . GLY . 27007 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 27007 1 . ARG 2 2 27007 1 . ILE 3 3 27007 1 . ILE 4 4 27007 1 . LEU 5 5 27007 1 . LEU 6 6 27007 1 . GLY 7 7 27007 1 . ALA 8 8 27007 1 . PRO 9 9 27007 1 . GLY 10 10 27007 1 . ALA 11 11 27007 1 . GLY 12 12 27007 1 . LYS 13 13 27007 1 . GLY 14 14 27007 1 . THR 15 15 27007 1 . GLN 16 16 27007 1 . ALA 17 17 27007 1 . GLN 18 18 27007 1 . PHE 19 19 27007 1 . ILE 20 20 27007 1 . MET 21 21 27007 1 . GLU 22 22 27007 1 . LYS 23 23 27007 1 . TYR 24 24 27007 1 . GLY 25 25 27007 1 . ILE 26 26 27007 1 . PRO 27 27 27007 1 . GLN 28 28 27007 1 . ILE 29 29 27007 1 . SER 30 30 27007 1 . THR 31 31 27007 1 . GLY 32 32 27007 1 . ASP 33 33 27007 1 . MET 34 34 27007 1 . LEU 35 35 27007 1 . ARG 36 36 27007 1 . ALA 37 37 27007 1 . ALA 38 38 27007 1 . VAL 39 39 27007 1 . LYS 40 40 27007 1 . SER 41 41 27007 1 . GLY 42 42 27007 1 . SER 43 43 27007 1 . GLU 44 44 27007 1 . LEU 45 45 27007 1 . GLY 46 46 27007 1 . LYS 47 47 27007 1 . GLN 48 48 27007 1 . ALA 49 49 27007 1 . LYS 50 50 27007 1 . ASP 51 51 27007 1 . ILE 52 52 27007 1 . MET 53 53 27007 1 . ASP 54 54 27007 1 . ALA 55 55 27007 1 . GLY 56 56 27007 1 . LYS 57 57 27007 1 . LEU 58 58 27007 1 . VAL 59 59 27007 1 . THR 60 60 27007 1 . ASP 61 61 27007 1 . GLU 62 62 27007 1 . LEU 63 63 27007 1 . VAL 64 64 27007 1 . ILE 65 65 27007 1 . ALA 66 66 27007 1 . LEU 67 67 27007 1 . VAL 68 68 27007 1 . LYS 69 69 27007 1 . GLU 70 70 27007 1 . ARG 71 71 27007 1 . ILE 72 72 27007 1 . ALA 73 73 27007 1 . GLN 74 74 27007 1 . GLU 75 75 27007 1 . ASP 76 76 27007 1 . CYS 77 77 27007 1 . ARG 78 78 27007 1 . ASN 79 79 27007 1 . GLY 80 80 27007 1 . PHE 81 81 27007 1 . LEU 82 82 27007 1 . LEU 83 83 27007 1 . ASP 84 84 27007 1 . GLY 85 85 27007 1 . PHE 86 86 27007 1 . PRO 87 87 27007 1 . ARG 88 88 27007 1 . THR 89 89 27007 1 . ILE 90 90 27007 1 . PRO 91 91 27007 1 . GLN 92 92 27007 1 . ALA 93 93 27007 1 . ASP 94 94 27007 1 . ALA 95 95 27007 1 . MET 96 96 27007 1 . LYS 97 97 27007 1 . GLU 98 98 27007 1 . ALA 99 99 27007 1 . GLY 100 100 27007 1 . ILE 101 101 27007 1 . ASN 102 102 27007 1 . VAL 103 103 27007 1 . ASP 104 104 27007 1 . TYR 105 105 27007 1 . VAL 106 106 27007 1 . LEU 107 107 27007 1 . GLU 108 108 27007 1 . PHE 109 109 27007 1 . ASP 110 110 27007 1 . VAL 111 111 27007 1 . PRO 112 112 27007 1 . ASP 113 113 27007 1 . GLU 114 114 27007 1 . LEU 115 115 27007 1 . ILE 116 116 27007 1 . VAL 117 117 27007 1 . ASP 118 118 27007 1 . ALA 119 119 27007 1 . ILE 120 120 27007 1 . VAL 121 121 27007 1 . GLY 122 122 27007 1 . ARG 123 123 27007 1 . ARG 124 124 27007 1 . VAL 125 125 27007 1 . HIS 126 126 27007 1 . ALA 127 127 27007 1 . PRO 128 128 27007 1 . SER 129 129 27007 1 . GLY 130 130 27007 1 . ARG 131 131 27007 1 . VAL 132 132 27007 1 . TYR 133 133 27007 1 . HIS 134 134 27007 1 . VAL 135 135 27007 1 . LYS 136 136 27007 1 . PHE 137 137 27007 1 . ASN 138 138 27007 1 . PRO 139 139 27007 1 . PRO 140 140 27007 1 . LYS 141 141 27007 1 . VAL 142 142 27007 1 . GLU 143 143 27007 1 . GLY 144 144 27007 1 . LYS 145 145 27007 1 . ASP 146 146 27007 1 . ASP 147 147 27007 1 . VAL 148 148 27007 1 . THR 149 149 27007 1 . GLY 150 150 27007 1 . GLU 151 151 27007 1 . GLU 152 152 27007 1 . LEU 153 153 27007 1 . THR 154 154 27007 1 . THR 155 155 27007 1 . ARG 156 156 27007 1 . LYS 157 157 27007 1 . ASP 158 158 27007 1 . ASP 159 159 27007 1 . GLN 160 160 27007 1 . GLU 161 161 27007 1 . GLU 162 162 27007 1 . THR 163 163 27007 1 . VAL 164 164 27007 1 . ARG 165 165 27007 1 . LYS 166 166 27007 1 . ARG 167 167 27007 1 . LEU 168 168 27007 1 . VAL 169 169 27007 1 . GLU 170 170 27007 1 . TYR 171 171 27007 1 . HIS 172 172 27007 1 . GLN 173 173 27007 1 . MET 174 174 27007 1 . THR 175 175 27007 1 . ALA 176 176 27007 1 . PRO 177 177 27007 1 . LEU 178 178 27007 1 . ILE 179 179 27007 1 . GLY 180 180 27007 1 . TYR 181 181 27007 1 . TYR 182 182 27007 1 . SER 183 183 27007 1 . LYS 184 184 27007 1 . GLU 185 185 27007 1 . ALA 186 186 27007 1 . GLU 187 187 27007 1 . ALA 188 188 27007 1 . GLY 189 189 27007 1 . ASN 190 190 27007 1 . THR 191 191 27007 1 . LYS 192 192 27007 1 . TYR 193 193 27007 1 . ALA 194 194 27007 1 . LYS 195 195 27007 1 . VAL 196 196 27007 1 . ASP 197 197 27007 1 . GLY 198 198 27007 1 . THR 199 199 27007 1 . LYS 200 200 27007 1 . PRO 201 201 27007 1 . VAL 202 202 27007 1 . ALA 203 203 27007 1 . GLU 204 204 27007 1 . VAL 205 205 27007 1 . ARG 206 206 27007 1 . ALA 207 207 27007 1 . ASP 208 208 27007 1 . LEU 209 209 27007 1 . GLU 210 210 27007 1 . LYS 211 211 27007 1 . ILE 212 212 27007 1 . LEU 213 213 27007 1 . GLY 214 214 27007 1 stop_ save_ save_entity_AP5 _Entity.Sf_category entity _Entity.Sf_framecode entity_AP5 _Entity.Entry_ID 27007 _Entity.ID 2 _Entity.BMRB_code AP5 _Entity.Name entity_AP5 _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID AP5 _Entity.Nonpolymer_comp_label $chem_comp_AP5 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 916.367 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID BIS(ADENOSINE)-5'-PENTAPHOSPHATE BMRB 27007 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID BIS(ADENOSINE)-5'-PENTAPHOSPHATE BMRB 27007 2 AP5 'Three letter code' 27007 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 AP5 $chem_comp_AP5 27007 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27007 _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 $R119A . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 27007 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 27007 _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 $R119A . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pEAK91 . . . 27007 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_AP5 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_AP5 _Chem_comp.Entry_ID 27007 _Chem_comp.ID AP5 _Chem_comp.Provenance PDB _Chem_comp.Name BIS(ADENOSINE)-5'-PENTAPHOSPHATE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code AP5 _Chem_comp.PDB_code AP5 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code AP5 _Chem_comp.Number_atoms_all 86 _Chem_comp.Number_atoms_nh 57 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C20H29N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(47-19)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(32)14(34)20(48-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 ; _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 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C20 H29 N10 O22 P5' _Chem_comp.Formula_weight 916.367 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1AKE _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C20H29N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(47-19)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(32)14(34)20(48-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 ; InChI InChI 1.03 27007 AP5 ; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O ; SMILES_CANONICAL CACTVS 3.341 27007 AP5 ; Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O ; SMILES CACTVS 3.341 27007 AP5 OIMACDRJUANHTJ-XPWFQUROSA-N InChIKey InChI 1.03 27007 AP5 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 27007 AP5 ; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)N ; SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27007 AP5 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ; [[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl hydrogen phosphate ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27007 AP5 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID PA PA PA PA . P . . S 0 . . . 1 no no . . . . 22.201 . 6.089 . 19.452 . -0.998 0.944 5.000 1 . 27007 AP5 O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 22.416 . 6.745 . 18.144 . 0.236 1.740 5.175 2 . 27007 AP5 O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 21.476 . 6.864 . 20.478 . -2.217 1.922 4.613 3 . 27007 AP5 O3A O3A O3A O3A . O . . N 0 . . . 1 no no . . . . 21.770 . 4.549 . 19.290 . -0.780 -0.132 3.823 4 . 27007 AP5 PB PB PB PB . P . . S 0 . . . 1 no no . . . . 20.344 . 3.896 . 18.917 . -0.443 0.700 2.487 5 . 27007 AP5 O1B O1B O1B O1B . O . . N 0 . . . 1 no no . . . . 20.857 . 2.643 . 18.377 . 0.783 1.500 2.701 6 . 27007 AP5 O2B O2B O2B O2B . O . . N 0 . . . 1 no no . . . . 19.561 . 4.700 . 17.951 . -1.671 1.682 2.143 7 . 27007 AP5 O3B O3B O3B O3B . O . . N 0 . . . 1 no no . . . . 19.580 . 3.556 . 20.304 . -0.212 -0.319 1.262 8 . 27007 AP5 PG PG PG PG . P . . N 0 . . . 1 no no . . . . 17.985 . 3.557 . 20.606 . 0.118 0.577 -0.033 9 . 27007 AP5 O1G O1G O1G O1G . O . . N 0 . . . 1 no no . . . . 17.476 . 4.926 . 20.866 . -1.018 1.482 -0.310 10 . 27007 AP5 O2G O2G O2G O2G . O . . N 0 . . . 1 no no . . . . 17.289 . 2.760 . 19.558 . 1.443 1.449 0.242 11 . 27007 AP5 O3G O3G O3G O3G . O . . N 0 . . . 1 no no . . . . 18.082 . 2.680 . 21.967 . 0.362 -0.383 -1.301 12 . 27007 AP5 PD PD PD PD . P . . S 0 . . . 1 no no . . . . 16.945 . 2.326 . 23.101 . 0.686 0.574 -2.554 13 . 27007 AP5 O1D O1D O1D O1D . O . . N 0 . . . 1 no no . . . . 16.975 . 0.838 . 23.248 . -0.460 1.479 -2.793 14 . 27007 AP5 O2D O2D O2D O2D . O . . N 0 . . . 1 no no . . . . 17.317 . 3.050 . 24.336 . 2.001 1.446 -2.237 15 . 27007 AP5 O3D O3D O3D O3D . O . . N 0 . . . 1 no no . . . . 15.397 . 2.495 . 22.602 . 0.942 -0.325 -3.865 16 . 27007 AP5 PE PE PE PE . P . . S 0 . . . 1 no no . . . . 14.541 . 3.700 . 21.938 . 1.258 0.691 -5.073 17 . 27007 AP5 O1E O1E O1E O1E . O . . N 0 . . . 1 no no . . . . 14.837 . 5.089 . 22.338 . 0.103 1.594 -5.273 18 . 27007 AP5 O2E O2E O2E O2E . O . . N 0 . . . 1 no no . . . . 14.021 . 3.514 . 20.557 . 2.564 1.562 -4.713 19 . 27007 AP5 O5F O5F O5F AO5* . O . . N 0 . . . 1 no no . . . . 23.694 . 5.984 . 20.010 . -1.340 0.176 6.373 20 . 27007 AP5 C5F C5F C5F AC5* . C . . N 0 . . . 1 no no . . . . 23.863 . 5.533 . 21.343 . -1.522 1.180 7.373 21 . 27007 AP5 C4F C4F C4F AC4* . C . . R 0 . . . 1 no no . . . . 24.868 . 6.417 . 22.062 . -1.852 0.513 8.710 22 . 27007 AP5 O4F O4F O4F AO4* . O . . N 0 . . . 1 no no . . . . 26.197 . 6.203 . 21.583 . -0.764 -0.337 9.130 23 . 27007 AP5 C3F C3F C3F AC3* . C . . S 0 . . . 1 no no . . . . 24.677 . 7.945 . 21.924 . -1.977 1.574 9.827 24 . 27007 AP5 O3F O3F O3F AO3* . O . . N 0 . . . 1 no no . . . . 25.346 . 8.532 . 23.016 . -3.349 1.898 10.058 25 . 27007 AP5 C2F C2F C2F AC2* . C . . R 0 . . . 1 no no . . . . 25.443 . 8.295 . 20.628 . -1.364 0.886 11.069 26 . 27007 AP5 O2F O2F O2F AO2* . O . . N 0 . . . 1 no no . . . . 26.145 . 9.548 . 20.716 . -2.339 0.767 12.107 27 . 27007 AP5 C1F C1F C1F AC1* . C . . R 0 . . . 1 no no . . . . 26.421 . 7.150 . 20.562 . -0.939 -0.506 10.554 28 . 27007 AP5 N9A N9A N9A AN9 . N . . N 0 . . . 1 yes no . . . . 27.112 . 6.824 . 19.345 . 0.319 -0.919 11.178 29 . 27007 AP5 C8A C8A C8A AC8 . C . . N 0 . . . 1 yes no . . . . 26.489 . 6.695 . 18.135 . 1.574 -0.648 10.719 30 . 27007 AP5 N7A N7A N7A AN7 . N . . N 0 . . . 1 yes no . . . . 27.295 . 6.275 . 17.223 . 2.461 -1.166 11.518 31 . 27007 AP5 C5A C5A C5A AC5 . C . . N 0 . . . 1 yes no . . . . 28.529 . 6.124 . 17.797 . 1.834 -1.796 12.540 32 . 27007 AP5 C6A C6A C6A AC6 . C . . N 0 . . . 1 yes no . . . . 29.735 . 5.649 . 17.285 . 2.262 -2.520 13.665 33 . 27007 AP5 N6A N6A N6A AN6 . N . . N 0 . . . 1 no no . . . . 29.771 . 5.190 . 16.024 . 3.610 -2.701 13.920 34 . 27007 AP5 N1A N1A N1A AN1 . N . . N 0 . . . 1 yes no . . . . 30.793 . 5.669 . 18.130 . 1.342 -3.022 14.483 35 . 27007 AP5 C2A C2A C2A AC2 . C . . N 0 . . . 1 yes no . . . . 30.595 . 6.010 . 19.414 . 0.054 -2.854 14.248 36 . 27007 AP5 N3A N3A N3A AN3 . N . . N 0 . . . 1 yes no . . . . 29.508 . 6.464 . 20.023 . -0.392 -2.188 13.204 37 . 27007 AP5 C4A C4A C4A AC4 . C . . N 0 . . . 1 yes no . . . . 28.440 . 6.487 . 19.168 . 0.452 -1.650 12.331 38 . 27007 AP5 O5J O5J O5J BO5* . O . . N 0 . . . 1 no no . . . . 13.178 . 3.399 . 22.744 . 1.526 -0.144 -6.422 39 . 27007 AP5 C5J C5J C5J BC5* . C . . N 0 . . . 1 no no . . . . 13.096 . 3.370 . 24.177 . 1.799 0.808 -7.451 40 . 27007 AP5 C4J C4J C4J BC4* . C . . R 0 . . . 1 no no . . . . 11.797 . 2.648 . 24.646 . 2.063 0.075 -8.768 41 . 27007 AP5 O4J O4J O4J BO4* . O . . N 0 . . . 1 no no . . . . 10.642 . 3.052 . 23.872 . 0.897 -0.670 -9.155 42 . 27007 AP5 C3J C3J C3J BC3* . C . . S 0 . . . 1 no no . . . . 11.850 . 1.118 . 24.442 . 2.352 1.095 -9.887 43 . 27007 AP5 O3J O3J O3J BO3* . O . . N 0 . . . 1 no no . . . . 12.535 . 0.450 . 25.490 . 3.654 0.888 -10.437 44 . 27007 AP5 C2J C2J C2J BC2* . C . . R 0 . . . 1 no no . . . . 10.402 . 0.698 . 24.318 . 1.260 0.805 -10.951 45 . 27007 AP5 O2J O2J O2J BO2* . O . . N 0 . . . 1 no no . . . . 9.706 . 0.889 . 25.519 . 1.805 0.871 -12.270 46 . 27007 AP5 C1J C1J C1J BC1* . C . . R 0 . . . 1 no no . . . . 10.066 . 1.830 . 23.414 . 0.840 -0.644 -10.598 47 . 27007 AP5 N9B N9B N9B BN9 . N . . N 0 . . . 1 yes no . . . . 9.747 . 1.616 . 22.023 . -0.520 -0.918 -11.065 48 . 27007 AP5 C8B C8B C8B BC8 . C . . N 0 . . . 1 yes no . . . . 10.182 . 2.374 . 20.967 . -1.675 -0.641 -10.395 49 . 27007 AP5 N7B N7B N7B BN7 . N . . N 0 . . . 1 yes no . . . . 9.821 . 1.888 . 19.815 . -2.700 -1.016 -11.102 50 . 27007 AP5 C5B C5B C5B BC5 . C . . N 0 . . . 1 yes no . . . . 9.099 . 0.730 . 20.087 . -2.271 -1.556 -12.268 51 . 27007 AP5 C6B C6B C6B BC6 . C . . N 0 . . . 1 yes no . . . . 8.487 . -0.225 . 19.272 . -2.905 -2.115 -13.391 52 . 27007 AP5 N6B N6B N6B BN6 . N . . N 0 . . . 1 no no . . . . 8.669 . -0.222 . 17.956 . -4.285 -2.198 -13.457 53 . 27007 AP5 N1B N1B N1B BN1 . N . . N 0 . . . 1 yes no . . . . 7.799 . -1.199 . 19.879 . -2.148 -2.563 -14.388 54 . 27007 AP5 C2B C2B C2B BC2 . C . . N 0 . . . 1 yes no . . . . 7.763 . -1.199 . 21.208 . -0.831 -2.488 -14.333 55 . 27007 AP5 N3B N3B N3B BN3 . N . . N 0 . . . 1 yes no . . . . 8.373 . -0.426 . 22.108 . -0.194 -1.973 -13.303 56 . 27007 AP5 C4B C4B C4B BC4 . C . . N 0 . . . 1 yes no . . . . 9.034 . 0.571 . 21.499 . -0.867 -1.495 -12.261 57 . 27007 AP5 HOA2 HOA2 HOA2 2HOA . H . . N 0 . . . 0 no no . . . . 21.337 . 6.442 . 21.318 . -3.000 1.364 4.509 58 . 27007 AP5 HOB2 HOB2 HOB2 2HOB . H . . N 0 . . . 0 no no . . . . 18.720 . 4.315 . 17.731 . -2.448 1.122 2.011 59 . 27007 AP5 HOG2 HOG2 HOG2 2HOG . H . . N 0 . . . 0 no no . . . . 16.355 . 2.760 . 19.734 . 2.159 0.823 0.418 60 . 27007 AP5 HOD2 HOD2 HOD2 2HOD . H . . N 0 . . . 0 no no . . . . 16.660 . 2.845 . 24.991 . 2.723 0.820 -2.088 61 . 27007 AP5 HOE2 HOE2 HOE2 2HOE . H . . N 0 . . . 0 no no . . . . 13.519 . 4.220 . 20.167 . 3.292 0.937 -4.591 62 . 27007 AP5 H51A H51A H51A AH51 . H . . N 0 . . . 0 no no . . . . 22.893 . 5.469 . 21.890 . -2.341 1.838 7.083 63 . 27007 AP5 H52A H52A H52A AH52 . H . . N 0 . . . 0 no no . . . . 24.144 . 4.455 . 21.388 . -0.606 1.762 7.474 64 . 27007 AP5 H4F H4F H4F AH4* . H . . N 0 . . . 1 no no . . . . 24.696 . 6.114 . 23.121 . -2.774 -0.061 8.629 65 . 27007 AP5 H3F H3F H3F AH3* . H . . N 0 . . . 1 no no . . . . 23.613 . 8.280 . 21.898 . -1.412 2.469 9.567 66 . 27007 AP5 HO3A HO3A HO3A AHO3 . H . . N 0 . . . 0 no no . . . . 25.228 . 9.470 . 22.931 . -3.364 2.562 10.762 67 . 27007 AP5 H2F H2F H2F AH2* . H . . N 0 . . . 1 no no . . . . 24.778 . 8.414 . 19.740 . -0.496 1.441 11.424 68 . 27007 AP5 HO2A HO2A HO2A AHO2 . H . . N 0 . . . 0 no no . . . . 26.615 . 9.763 . 19.919 . -2.607 1.666 12.343 69 . 27007 AP5 H1F H1F H1F AH1* . H . . N 0 . . . 1 no no . . . . 27.422 . 7.575 . 20.805 . -1.720 -1.239 10.755 70 . 27007 AP5 H8A H8A H8A AH8 . H . . N 0 . . . 1 no no . . . . 25.430 . 6.910 . 17.914 . 1.798 -0.086 9.824 71 . 27007 AP5 H61A H61A H61A AH61 . H . . N 0 . . . 0 no no . . . . 30.653 . 4.842 . 15.649 . 3.893 -3.200 14.703 72 . 27007 AP5 H62A H62A H62A AH62 . H . . N 0 . . . 0 no no . . . . 29.411 . 5.913 . 15.400 . 4.272 -2.333 13.314 73 . 27007 AP5 H2A H2A H2A AH2 . H . . N 0 . . . 1 no no . . . . 31.469 . 5.898 . 20.077 . -0.659 -3.279 14.938 74 . 27007 AP5 H51B H51B H51B BH51 . H . . N 0 . . . 0 no no . . . . 14.006 . 2.915 . 24.632 . 0.941 1.470 -7.570 75 . 27007 AP5 H52B H52B H52B BH52 . H . . N 0 . . . 0 no no . . . . 13.179 . 4.392 . 24.614 . 2.676 1.395 -7.180 76 . 27007 AP5 H4J H4J H4J BH4* . H . . N 0 . . . 1 no no . . . . 11.718 . 2.924 . 25.723 . 2.912 -0.598 -8.653 77 . 27007 AP5 H3J H3J H3J BH3* . H . . N 0 . . . 1 no no . . . . 12.435 . 0.839 . 23.534 . 2.255 2.112 -9.509 78 . 27007 AP5 HO3B HO3B HO3B BHO3 . H . . N 0 . . . 0 no no . . . . 12.567 . -0.491 . 25.364 . 3.751 1.514 -11.169 79 . 27007 AP5 H2J H2J H2J BH2* . H . . N 0 . . . 1 no no . . . . 10.191 . -0.355 . 24.021 . 0.420 1.491 -10.844 80 . 27007 AP5 HO2B HO2B HO2B BHO2 . H . . N 0 . . . 0 no no . . . . 8.796 . 0.625 . 25.441 . 2.046 1.795 -12.427 81 . 27007 AP5 H1J H1J H1J BH1* . H . . N 0 . . . 1 no no . . . . 8.964 . 1.972 . 23.508 . 1.542 -1.361 -11.023 82 . 27007 AP5 H8B H8B H8B BH8 . H . . N 0 . . . 1 no no . . . . 10.775 . 3.301 . 21.038 . -1.729 -0.178 -9.421 83 . 27007 AP5 H61B H61B H61B BH61 . H . . N 0 . . . 0 no no . . . . 8.222 . -0.919 . 17.360 . -4.710 -2.586 -14.238 84 . 27007 AP5 H62B H62B H62B BH62 . H . . N 0 . . . 0 no no . . . . 9.672 . -0.248 . 17.775 . -4.826 -1.868 -12.723 85 . 27007 AP5 H2B H2B H2B BH2 . H . . N 0 . . . 1 no no . . . . 7.112 . -1.977 . 21.640 . -0.254 -2.864 -15.165 86 . 27007 AP5 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB PA O1A no N 1 . 27007 AP5 2 . SING PA O2A no N 2 . 27007 AP5 3 . SING PA O3A no N 3 . 27007 AP5 4 . SING PA O5F no N 4 . 27007 AP5 5 . SING O2A HOA2 no N 5 . 27007 AP5 6 . SING O3A PB no N 6 . 27007 AP5 7 . DOUB PB O1B no N 7 . 27007 AP5 8 . SING PB O2B no N 8 . 27007 AP5 9 . SING PB O3B no N 9 . 27007 AP5 10 . SING O2B HOB2 no N 10 . 27007 AP5 11 . SING O3B PG no N 11 . 27007 AP5 12 . DOUB PG O1G no N 12 . 27007 AP5 13 . SING PG O2G no N 13 . 27007 AP5 14 . SING PG O3G no N 14 . 27007 AP5 15 . SING O2G HOG2 no N 15 . 27007 AP5 16 . SING O3G PD no N 16 . 27007 AP5 17 . DOUB PD O1D no N 17 . 27007 AP5 18 . SING PD O2D no N 18 . 27007 AP5 19 . SING PD O3D no N 19 . 27007 AP5 20 . SING O2D HOD2 no N 20 . 27007 AP5 21 . SING O3D PE no N 21 . 27007 AP5 22 . DOUB PE O1E no N 22 . 27007 AP5 23 . SING PE O2E no N 23 . 27007 AP5 24 . SING PE O5J no N 24 . 27007 AP5 25 . SING O2E HOE2 no N 25 . 27007 AP5 26 . SING O5F C5F no N 26 . 27007 AP5 27 . SING C5F C4F no N 27 . 27007 AP5 28 . SING C5F H51A no N 28 . 27007 AP5 29 . SING C5F H52A no N 29 . 27007 AP5 30 . SING C4F O4F no N 30 . 27007 AP5 31 . SING C4F C3F no N 31 . 27007 AP5 32 . SING C4F H4F no N 32 . 27007 AP5 33 . SING O4F C1F no N 33 . 27007 AP5 34 . SING C3F O3F no N 34 . 27007 AP5 35 . SING C3F C2F no N 35 . 27007 AP5 36 . SING C3F H3F no N 36 . 27007 AP5 37 . SING O3F HO3A no N 37 . 27007 AP5 38 . SING C2F O2F no N 38 . 27007 AP5 39 . SING C2F C1F no N 39 . 27007 AP5 40 . SING C2F H2F no N 40 . 27007 AP5 41 . SING O2F HO2A no N 41 . 27007 AP5 42 . SING C1F N9A no N 42 . 27007 AP5 43 . SING C1F H1F no N 43 . 27007 AP5 44 . SING N9A C8A yes N 44 . 27007 AP5 45 . SING N9A C4A yes N 45 . 27007 AP5 46 . DOUB C8A N7A yes N 46 . 27007 AP5 47 . SING C8A H8A no N 47 . 27007 AP5 48 . SING N7A C5A yes N 48 . 27007 AP5 49 . SING C5A C6A yes N 49 . 27007 AP5 50 . DOUB C5A C4A yes N 50 . 27007 AP5 51 . SING C6A N6A no N 51 . 27007 AP5 52 . DOUB C6A N1A yes N 52 . 27007 AP5 53 . SING N6A H61A no N 53 . 27007 AP5 54 . SING N6A H62A no N 54 . 27007 AP5 55 . SING N1A C2A yes N 55 . 27007 AP5 56 . DOUB C2A N3A yes N 56 . 27007 AP5 57 . SING C2A H2A no N 57 . 27007 AP5 58 . SING N3A C4A yes N 58 . 27007 AP5 59 . SING O5J C5J no N 59 . 27007 AP5 60 . SING C5J C4J no N 60 . 27007 AP5 61 . SING C5J H51B no N 61 . 27007 AP5 62 . SING C5J H52B no N 62 . 27007 AP5 63 . SING C4J O4J no N 63 . 27007 AP5 64 . SING C4J C3J no N 64 . 27007 AP5 65 . SING C4J H4J no N 65 . 27007 AP5 66 . SING O4J C1J no N 66 . 27007 AP5 67 . SING C3J O3J no N 67 . 27007 AP5 68 . SING C3J C2J no N 68 . 27007 AP5 69 . SING C3J H3J no N 69 . 27007 AP5 70 . SING O3J HO3B no N 70 . 27007 AP5 71 . SING C2J O2J no N 71 . 27007 AP5 72 . SING C2J C1J no N 72 . 27007 AP5 73 . SING C2J H2J no N 73 . 27007 AP5 74 . SING O2J HO2B no N 74 . 27007 AP5 75 . SING C1J N9B no N 75 . 27007 AP5 76 . SING C1J H1J no N 76 . 27007 AP5 77 . SING N9B C8B yes N 77 . 27007 AP5 78 . SING N9B C4B yes N 78 . 27007 AP5 79 . DOUB C8B N7B yes N 79 . 27007 AP5 80 . SING C8B H8B no N 80 . 27007 AP5 81 . SING N7B C5B yes N 81 . 27007 AP5 82 . SING C5B C6B yes N 82 . 27007 AP5 83 . DOUB C5B C4B yes N 83 . 27007 AP5 84 . SING C6B N6B no N 84 . 27007 AP5 85 . DOUB C6B N1B yes N 85 . 27007 AP5 86 . SING N6B H61B no N 86 . 27007 AP5 87 . SING N6B H62B no N 87 . 27007 AP5 88 . SING N1B C2B yes N 88 . 27007 AP5 89 . DOUB C2B N3B yes N 89 . 27007 AP5 90 . SING C2B H2B no N 90 . 27007 AP5 91 . SING N3B C4B yes N 91 . 27007 AP5 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_R119A_Ap5A _Sample.Sf_category sample _Sample.Sf_framecode R119A_Ap5A _Sample.Entry_ID 27007 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '93% H2O/7% 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 R119A [U-15N] . . 1 $R119A . . 200 . . uM . . . . 27007 1 2 Ap5A 'natural abundance' . . 2 $entity_AP5 . . 2 . . mM . . . . 27007 1 3 MOPS 'natural abundance' . . . . . . 30 . . mM . . . . 27007 1 4 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 27007 1 5 TMSP 'natural abundance' . . . . . . 100 . . uM . . . . 27007 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 27007 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 80 . mM 27007 1 pH 7 . pH 27007 1 pressure 1 . atm 27007 1 temperature 298 . K 27007 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27007 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27007 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 27007 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27007 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27007 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 27007 2 stop_ save_ save_ANSIG _Software.Sf_category software _Software.Sf_framecode ANSIG _Software.Entry_ID 27007 _Software.ID 3 _Software.Type . _Software.Name ANSIG _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Kraulis . . 27007 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 27007 3 . 'peak picking' 27007 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27007 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIIIHD _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27007 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker AvanceIIIHD . 850 . . . 27007 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 27007 _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 $R119A_Ap5A isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27007 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27007 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TMSP 'methyl protons' . . . . ppm 0 internal indirect 1 . . . . . 27007 1 N 15 TMSP 'methyl protons' . . . . ppm 118 internal indirect 0.101329118 . . . . . 27007 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_R119A_Ap5A _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_R119A_Ap5A _Assigned_chem_shift_list.Entry_ID 27007 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_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' . . . 27007 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 2 $NMRPipe . . 27007 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ARG H H 1 9.686 0.01 . 1 . . . . . 2 ARG H . 27007 1 2 . 1 1 2 2 ARG N N 15 126.753 0.02 . 1 . . . . . 2 ARG N . 27007 1 3 . 1 1 4 4 ILE H H 1 8.654 0.01 . 1 . . . . . 4 ILE H . 27007 1 4 . 1 1 4 4 ILE N N 15 126.25 0.02 . 1 . . . . . 4 ILE N . 27007 1 5 . 1 1 5 5 LEU H H 1 8.376 0.01 . 1 . . . . . 5 LEU H . 27007 1 6 . 1 1 5 5 LEU N N 15 128.374 0.02 . 1 . . . . . 5 LEU N . 27007 1 7 . 1 1 6 6 LEU H H 1 9.322 0.01 . 1 . . . . . 6 LEU H . 27007 1 8 . 1 1 6 6 LEU N N 15 128.209 0.02 . 1 . . . . . 6 LEU N . 27007 1 9 . 1 1 7 7 GLY H H 1 8.211 0.01 . 1 . . . . . 7 GLY H . 27007 1 10 . 1 1 7 7 GLY N N 15 108.42 0.02 . 1 . . . . . 7 GLY N . 27007 1 11 . 1 1 10 10 GLY H H 1 8.62 0.01 . 1 . . . . . 10 GLY H . 27007 1 12 . 1 1 10 10 GLY N N 15 110.787 0.02 . 1 . . . . . 10 GLY N . 27007 1 13 . 1 1 18 18 GLN H H 1 7.7 0.01 . 1 . . . . . 18 GLN H . 27007 1 14 . 1 1 18 18 GLN N N 15 115.061 0.02 . 1 . . . . . 18 GLN N . 27007 1 15 . 1 1 20 20 ILE H H 1 7.852 0.01 . 1 . . . . . 20 ILE H . 27007 1 16 . 1 1 20 20 ILE N N 15 119.969 0.02 . 1 . . . . . 20 ILE N . 27007 1 17 . 1 1 22 22 GLU H H 1 7.808 0.01 . 1 . . . . . 22 GLU H . 27007 1 18 . 1 1 22 22 GLU N N 15 118.097 0.02 . 1 . . . . . 22 GLU N . 27007 1 19 . 1 1 24 24 TYR H H 1 7.682 0.01 . 1 . . . . . 24 TYR H . 27007 1 20 . 1 1 24 24 TYR N N 15 112.519 0.02 . 1 . . . . . 24 TYR N . 27007 1 21 . 1 1 25 25 GLY H H 1 7.656 0.01 . 1 . . . . . 25 GLY H . 27007 1 22 . 1 1 25 25 GLY N N 15 110.915 0.02 . 1 . . . . . 25 GLY N . 27007 1 23 . 1 1 29 29 ILE H H 1 9.557 0.01 . 1 . . . . . 29 ILE H . 27007 1 24 . 1 1 29 29 ILE N N 15 130.541 0.02 . 1 . . . . . 29 ILE N . 27007 1 25 . 1 1 31 31 THR H H 1 9.219 0.01 . 1 . . . . . 31 THR H . 27007 1 26 . 1 1 31 31 THR N N 15 117.876 0.02 . 1 . . . . . 31 THR N . 27007 1 27 . 1 1 32 32 GLY H H 1 9.709 0.01 . 1 . . . . . 32 GLY H . 27007 1 28 . 1 1 32 32 GLY N N 15 111.513 0.02 . 1 . . . . . 32 GLY N . 27007 1 29 . 1 1 33 33 ASP H H 1 7.786 0.01 . 1 . . . . . 33 ASP H . 27007 1 30 . 1 1 33 33 ASP N N 15 121.744 0.02 . 1 . . . . . 33 ASP N . 27007 1 31 . 1 1 35 35 LEU H H 1 8.573 0.01 . 1 . . . . . 35 LEU H . 27007 1 32 . 1 1 35 35 LEU N N 15 122.13 0.02 . 1 . . . . . 35 LEU N . 27007 1 33 . 1 1 37 37 ALA H H 1 8.039 0.01 . 1 . . . . . 37 ALA H . 27007 1 34 . 1 1 37 37 ALA N N 15 121.609 0.02 . 1 . . . . . 37 ALA N . 27007 1 35 . 1 1 39 39 VAL H H 1 8.185 0.01 . 1 . . . . . 39 VAL H . 27007 1 36 . 1 1 39 39 VAL N N 15 119.24 0.02 . 1 . . . . . 39 VAL N . 27007 1 37 . 1 1 40 40 LYS H H 1 7.819 0.01 . 1 . . . . . 40 LYS H . 27007 1 38 . 1 1 40 40 LYS N N 15 120.028 0.02 . 1 . . . . . 40 LYS N . 27007 1 39 . 1 1 41 41 SER H H 1 7.89 0.01 . 1 . . . . . 41 SER H . 27007 1 40 . 1 1 41 41 SER N N 15 112.993 0.02 . 1 . . . . . 41 SER N . 27007 1 41 . 1 1 42 42 GLY H H 1 7.703 0.01 . 1 . . . . . 42 GLY H . 27007 1 42 . 1 1 42 42 GLY N N 15 109.708 0.02 . 1 . . . . . 42 GLY N . 27007 1 43 . 1 1 43 43 SER H H 1 7.655 0.01 . 1 . . . . . 43 SER H . 27007 1 44 . 1 1 43 43 SER N N 15 114.737 0.02 . 1 . . . . . 43 SER N . 27007 1 45 . 1 1 44 44 GLU H H 1 8.892 0.01 . 1 . . . . . 44 GLU H . 27007 1 46 . 1 1 44 44 GLU N N 15 121.951 0.02 . 1 . . . . . 44 GLU N . 27007 1 47 . 1 1 46 46 GLY H H 1 7.906 0.01 . 1 . . . . . 46 GLY H . 27007 1 48 . 1 1 46 46 GLY N N 15 107.39 0.02 . 1 . . . . . 46 GLY N . 27007 1 49 . 1 1 47 47 LYS H H 1 8.251 0.01 . 1 . . . . . 47 LYS H . 27007 1 50 . 1 1 47 47 LYS N N 15 121.405 0.02 . 1 . . . . . 47 LYS N . 27007 1 51 . 1 1 48 48 GLN H H 1 7.56 0.01 . 1 . . . . . 48 GLN H . 27007 1 52 . 1 1 48 48 GLN N N 15 117.676 0.02 . 1 . . . . . 48 GLN N . 27007 1 53 . 1 1 51 51 ASP H H 1 7.878 0.01 . 1 . . . . . 51 ASP H . 27007 1 54 . 1 1 51 51 ASP N N 15 116.514 0.02 . 1 . . . . . 51 ASP N . 27007 1 55 . 1 1 52 52 ILE H H 1 7.28 0.01 . 1 . . . . . 52 ILE H . 27007 1 56 . 1 1 52 52 ILE N N 15 120.739 0.02 . 1 . . . . . 52 ILE N . 27007 1 57 . 1 1 54 54 ASP H H 1 8.789 0.01 . 1 . . . . . 54 ASP H . 27007 1 58 . 1 1 54 54 ASP N N 15 121.159 0.02 . 1 . . . . . 54 ASP N . 27007 1 59 . 1 1 55 55 ALA H H 1 7.202 0.01 . 1 . . . . . 55 ALA H . 27007 1 60 . 1 1 55 55 ALA N N 15 120.087 0.02 . 1 . . . . . 55 ALA N . 27007 1 61 . 1 1 56 56 GLY H H 1 8.001 0.01 . 1 . . . . . 56 GLY H . 27007 1 62 . 1 1 56 56 GLY N N 15 107.602 0.02 . 1 . . . . . 56 GLY N . 27007 1 63 . 1 1 57 57 LYS H H 1 7.203 0.01 . 1 . . . . . 57 LYS H . 27007 1 64 . 1 1 57 57 LYS N N 15 118.809 0.02 . 1 . . . . . 57 LYS N . 27007 1 65 . 1 1 61 61 ASP H H 1 8.889 0.01 . 1 . . . . . 61 ASP H . 27007 1 66 . 1 1 61 61 ASP N N 15 125.442 0.02 . 1 . . . . . 61 ASP N . 27007 1 67 . 1 1 62 62 GLU H H 1 9.139 0.01 . 1 . . . . . 62 GLU H . 27007 1 68 . 1 1 62 62 GLU N N 15 116.301 0.02 . 1 . . . . . 62 GLU N . 27007 1 69 . 1 1 66 66 ALA H H 1 7.19 0.01 . 1 . . . . . 66 ALA H . 27007 1 70 . 1 1 66 66 ALA N N 15 120.45 0.02 . 1 . . . . . 66 ALA N . 27007 1 71 . 1 1 68 68 VAL H H 1 7.912 0.01 . 1 . . . . . 68 VAL H . 27007 1 72 . 1 1 68 68 VAL N N 15 120.204 0.02 . 1 . . . . . 68 VAL N . 27007 1 73 . 1 1 69 69 LYS H H 1 8.324 0.01 . 1 . . . . . 69 LYS H . 27007 1 74 . 1 1 69 69 LYS N N 15 117.825 0.02 . 1 . . . . . 69 LYS N . 27007 1 75 . 1 1 72 72 ILE H H 1 8.079 0.01 . 1 . . . . . 72 ILE H . 27007 1 76 . 1 1 72 72 ILE N N 15 111.58 0.02 . 1 . . . . . 72 ILE N . 27007 1 77 . 1 1 73 73 ALA H H 1 6.839 0.01 . 1 . . . . . 73 ALA H . 27007 1 78 . 1 1 73 73 ALA N N 15 121.416 0.02 . 1 . . . . . 73 ALA N . 27007 1 79 . 1 1 76 76 ASP H H 1 8.407 0.01 . 1 . . . . . 76 ASP H . 27007 1 80 . 1 1 76 76 ASP N N 15 117.331 0.02 . 1 . . . . . 76 ASP N . 27007 1 81 . 1 1 77 77 CYS H H 1 7.619 0.01 . 1 . . . . . 77 CYS H . 27007 1 82 . 1 1 77 77 CYS N N 15 117.894 0.02 . 1 . . . . . 77 CYS N . 27007 1 83 . 1 1 78 78 ARG H H 1 7.649 0.01 . 1 . . . . . 78 ARG H . 27007 1 84 . 1 1 78 78 ARG N N 15 122.199 0.02 . 1 . . . . . 78 ARG N . 27007 1 85 . 1 1 80 80 GLY H H 1 7.438 0.01 . 1 . . . . . 80 GLY H . 27007 1 86 . 1 1 80 80 GLY N N 15 107.811 0.02 . 1 . . . . . 80 GLY N . 27007 1 87 . 1 1 81 81 PHE H H 1 7.411 0.01 . 1 . . . . . 81 PHE H . 27007 1 88 . 1 1 81 81 PHE N N 15 109.002 0.02 . 1 . . . . . 81 PHE N . 27007 1 89 . 1 1 82 82 LEU H H 1 8.765 0.01 . 1 . . . . . 82 LEU H . 27007 1 90 . 1 1 82 82 LEU N N 15 122.47 0.02 . 1 . . . . . 82 LEU N . 27007 1 91 . 1 1 83 83 LEU H H 1 9.645 0.01 . 1 . . . . . 83 LEU H . 27007 1 92 . 1 1 83 83 LEU N N 15 128.685 0.02 . 1 . . . . . 83 LEU N . 27007 1 93 . 1 1 85 85 GLY H H 1 8.728 0.01 . 1 . . . . . 85 GLY H . 27007 1 94 . 1 1 85 85 GLY N N 15 111.554 0.02 . 1 . . . . . 85 GLY N . 27007 1 95 . 1 1 86 86 PHE H H 1 7.365 0.01 . 1 . . . . . 86 PHE H . 27007 1 96 . 1 1 86 86 PHE N N 15 119.358 0.02 . 1 . . . . . 86 PHE N . 27007 1 97 . 1 1 88 88 ARG H H 1 8.214 0.01 . 1 . . . . . 88 ARG H . 27007 1 98 . 1 1 88 88 ARG N N 15 114.496 0.02 . 1 . . . . . 88 ARG N . 27007 1 99 . 1 1 89 89 THR H H 1 6.822 0.01 . 1 . . . . . 89 THR H . 27007 1 100 . 1 1 89 89 THR N N 15 105.765 0.02 . 1 . . . . . 89 THR N . 27007 1 101 . 1 1 90 90 ILE H H 1 9.292 0.01 . 1 . . . . . 90 ILE H . 27007 1 102 . 1 1 90 90 ILE N N 15 122.798 0.02 . 1 . . . . . 90 ILE N . 27007 1 103 . 1 1 92 92 GLN H H 1 7.096 0.01 . 1 . . . . . 92 GLN H . 27007 1 104 . 1 1 92 92 GLN N N 15 115.681 0.02 . 1 . . . . . 92 GLN N . 27007 1 105 . 1 1 93 93 ALA H H 1 7.403 0.01 . 1 . . . . . 93 ALA H . 27007 1 106 . 1 1 93 93 ALA N N 15 123.744 0.02 . 1 . . . . . 93 ALA N . 27007 1 107 . 1 1 95 95 ALA H H 1 7.896 0.01 . 1 . . . . . 95 ALA H . 27007 1 108 . 1 1 95 95 ALA N N 15 122.012 0.02 . 1 . . . . . 95 ALA N . 27007 1 109 . 1 1 97 97 LYS H H 1 7.432 0.01 . 1 . . . . . 97 LYS H . 27007 1 110 . 1 1 97 97 LYS N N 15 120.942 0.02 . 1 . . . . . 97 LYS N . 27007 1 111 . 1 1 98 98 GLU H H 1 8.601 0.01 . 1 . . . . . 98 GLU H . 27007 1 112 . 1 1 98 98 GLU N N 15 120.887 0.02 . 1 . . . . . 98 GLU N . 27007 1 113 . 1 1 99 99 ALA H H 1 7.429 0.01 . 1 . . . . . 99 ALA H . 27007 1 114 . 1 1 99 99 ALA N N 15 112.925 0.02 . 1 . . . . . 99 ALA N . 27007 1 115 . 1 1 100 100 GLY H H 1 7.825 0.01 . 1 . . . . . 100 GLY H . 27007 1 116 . 1 1 100 100 GLY N N 15 107.558 0.02 . 1 . . . . . 100 GLY N . 27007 1 117 . 1 1 101 101 ILE H H 1 8.074 0.01 . 1 . . . . . 101 ILE H . 27007 1 118 . 1 1 101 101 ILE N N 15 121.805 0.02 . 1 . . . . . 101 ILE N . 27007 1 119 . 1 1 102 102 ASN H H 1 7.916 0.01 . 1 . . . . . 102 ASN H . 27007 1 120 . 1 1 102 102 ASN N N 15 124.414 0.02 . 1 . . . . . 102 ASN N . 27007 1 121 . 1 1 103 103 VAL H H 1 8.619 0.01 . 1 . . . . . 103 VAL H . 27007 1 122 . 1 1 103 103 VAL N N 15 114.83 0.02 . 1 . . . . . 103 VAL N . 27007 1 123 . 1 1 106 106 VAL H H 1 8.872 0.01 . 1 . . . . . 106 VAL H . 27007 1 124 . 1 1 106 106 VAL N N 15 123.431 0.02 . 1 . . . . . 106 VAL N . 27007 1 125 . 1 1 107 107 LEU H H 1 8.841 0.01 . 1 . . . . . 107 LEU H . 27007 1 126 . 1 1 107 107 LEU N N 15 124.871 0.02 . 1 . . . . . 107 LEU N . 27007 1 127 . 1 1 108 108 GLU H H 1 8.695 0.01 . 1 . . . . . 108 GLU H . 27007 1 128 . 1 1 108 108 GLU N N 15 124.952 0.02 . 1 . . . . . 108 GLU N . 27007 1 129 . 1 1 109 109 PHE H H 1 9.254 0.01 . 1 . . . . . 109 PHE H . 27007 1 130 . 1 1 109 109 PHE N N 15 130.771 0.02 . 1 . . . . . 109 PHE N . 27007 1 131 . 1 1 110 110 ASP H H 1 8.675 0.01 . 1 . . . . . 110 ASP H . 27007 1 132 . 1 1 110 110 ASP N N 15 128.102 0.02 . 1 . . . . . 110 ASP N . 27007 1 133 . 1 1 111 111 VAL H H 1 7.368 0.01 . 1 . . . . . 111 VAL H . 27007 1 134 . 1 1 111 111 VAL N N 15 126.268 0.02 . 1 . . . . . 111 VAL N . 27007 1 135 . 1 1 113 113 ASP H H 1 8.711 0.01 . 1 . . . . . 113 ASP H . 27007 1 136 . 1 1 113 113 ASP N N 15 123.355 0.02 . 1 . . . . . 113 ASP N . 27007 1 137 . 1 1 114 114 GLU H H 1 8.972 0.01 . 1 . . . . . 114 GLU H . 27007 1 138 . 1 1 114 114 GLU N N 15 114.613 0.02 . 1 . . . . . 114 GLU N . 27007 1 139 . 1 1 121 121 VAL H H 1 8.673 0.01 . 1 . . . . . 121 VAL H . 27007 1 140 . 1 1 121 121 VAL N N 15 114.605 0.02 . 1 . . . . . 121 VAL N . 27007 1 141 . 1 1 122 122 GLY H H 1 7.221 0.01 . 1 . . . . . 122 GLY H . 27007 1 142 . 1 1 122 122 GLY N N 15 105.225 0.02 . 1 . . . . . 122 GLY N . 27007 1 143 . 1 1 123 123 ARG H H 1 7.574 0.01 . 1 . . . . . 123 ARG H . 27007 1 144 . 1 1 123 123 ARG N N 15 120.739 0.02 . 1 . . . . . 123 ARG N . 27007 1 145 . 1 1 124 124 ARG H H 1 8.735 0.01 . 1 . . . . . 124 ARG H . 27007 1 146 . 1 1 124 124 ARG N N 15 125.312 0.02 . 1 . . . . . 124 ARG N . 27007 1 147 . 1 1 127 127 ALA H H 1 8.987 0.01 . 1 . . . . . 127 ALA H . 27007 1 148 . 1 1 127 127 ALA N N 15 129.51 0.02 . 1 . . . . . 127 ALA N . 27007 1 149 . 1 1 129 129 SER H H 1 6.725 0.01 . 1 . . . . . 129 SER H . 27007 1 150 . 1 1 129 129 SER N N 15 107.487 0.02 . 1 . . . . . 129 SER N . 27007 1 151 . 1 1 130 130 GLY H H 1 8.52 0.01 . 1 . . . . . 130 GLY H . 27007 1 152 . 1 1 130 130 GLY N N 15 113.18 0.02 . 1 . . . . . 130 GLY N . 27007 1 153 . 1 1 132 132 VAL H H 1 7.813 0.01 . 1 . . . . . 132 VAL H . 27007 1 154 . 1 1 132 132 VAL N N 15 119.386 0.02 . 1 . . . . . 132 VAL N . 27007 1 155 . 1 1 133 133 TYR H H 1 9.108 0.01 . 1 . . . . . 133 TYR H . 27007 1 156 . 1 1 133 133 TYR N N 15 123.51 0.02 . 1 . . . . . 133 TYR N . 27007 1 157 . 1 1 134 134 HIS H H 1 8.35 0.01 . 1 . . . . . 134 HIS H . 27007 1 158 . 1 1 134 134 HIS N N 15 120.952 0.02 . 1 . . . . . 134 HIS N . 27007 1 159 . 1 1 136 136 LYS H H 1 9.4 0.01 . 1 . . . . . 136 LYS H . 27007 1 160 . 1 1 136 136 LYS N N 15 120.071 0.02 . 1 . . . . . 136 LYS N . 27007 1 161 . 1 1 138 138 ASN H H 1 8.483 0.01 . 1 . . . . . 138 ASN H . 27007 1 162 . 1 1 138 138 ASN N N 15 114.036 0.02 . 1 . . . . . 138 ASN N . 27007 1 163 . 1 1 141 141 LYS H H 1 10.031 0.01 . 1 . . . . . 141 LYS H . 27007 1 164 . 1 1 141 141 LYS N N 15 124.135 0.02 . 1 . . . . . 141 LYS N . 27007 1 165 . 1 1 143 143 GLU H H 1 8.07 0.01 . 1 . . . . . 143 GLU H . 27007 1 166 . 1 1 143 143 GLU N N 15 125.583 0.02 . 1 . . . . . 143 GLU N . 27007 1 167 . 1 1 144 144 GLY H H 1 8.82 0.01 . 1 . . . . . 144 GLY H . 27007 1 168 . 1 1 144 144 GLY N N 15 111.789 0.02 . 1 . . . . . 144 GLY N . 27007 1 169 . 1 1 145 145 LYS H H 1 7.913 0.01 . 1 . . . . . 145 LYS H . 27007 1 170 . 1 1 145 145 LYS N N 15 119.398 0.02 . 1 . . . . . 145 LYS N . 27007 1 171 . 1 1 146 146 ASP H H 1 8.972 0.01 . 1 . . . . . 146 ASP H . 27007 1 172 . 1 1 146 146 ASP N N 15 119.928 0.02 . 1 . . . . . 146 ASP N . 27007 1 173 . 1 1 147 147 ASP H H 1 7.836 0.01 . 1 . . . . . 147 ASP H . 27007 1 174 . 1 1 147 147 ASP N N 15 127.167 0.02 . 1 . . . . . 147 ASP N . 27007 1 175 . 1 1 148 148 VAL H H 1 6.271 0.01 . 1 . . . . . 148 VAL H . 27007 1 176 . 1 1 148 148 VAL N N 15 115.015 0.02 . 1 . . . . . 148 VAL N . 27007 1 177 . 1 1 149 149 THR H H 1 7.416 0.01 . 1 . . . . . 149 THR H . 27007 1 178 . 1 1 149 149 THR N N 15 105.533 0.02 . 1 . . . . . 149 THR N . 27007 1 179 . 1 1 150 150 GLY H H 1 7.784 0.01 . 1 . . . . . 150 GLY H . 27007 1 180 . 1 1 150 150 GLY N N 15 111.121 0.02 . 1 . . . . . 150 GLY N . 27007 1 181 . 1 1 151 151 GLU H H 1 7.286 0.01 . 1 . . . . . 151 GLU H . 27007 1 182 . 1 1 151 151 GLU N N 15 118.337 0.02 . 1 . . . . . 151 GLU N . 27007 1 183 . 1 1 152 152 GLU H H 1 8.622 0.01 . 1 . . . . . 152 GLU H . 27007 1 184 . 1 1 152 152 GLU N N 15 119.645 0.02 . 1 . . . . . 152 GLU N . 27007 1 185 . 1 1 153 153 LEU H H 1 7.856 0.01 . 1 . . . . . 153 LEU H . 27007 1 186 . 1 1 153 153 LEU N N 15 120.979 0.02 . 1 . . . . . 153 LEU N . 27007 1 187 . 1 1 154 154 THR H H 1 9.237 0.01 . 1 . . . . . 154 THR H . 27007 1 188 . 1 1 154 154 THR N N 15 114.284 0.02 . 1 . . . . . 154 THR N . 27007 1 189 . 1 1 155 155 THR H H 1 8.276 0.01 . 1 . . . . . 155 THR H . 27007 1 190 . 1 1 155 155 THR N N 15 115.07 0.02 . 1 . . . . . 155 THR N . 27007 1 191 . 1 1 156 156 ARG H H 1 9.721 0.01 . 1 . . . . . 156 ARG H . 27007 1 192 . 1 1 156 156 ARG N N 15 127.02 0.02 . 1 . . . . . 156 ARG N . 27007 1 193 . 1 1 161 161 GLU H H 1 9.107 0.01 . 1 . . . . . 161 GLU H . 27007 1 194 . 1 1 161 161 GLU N N 15 124.425 0.02 . 1 . . . . . 161 GLU N . 27007 1 195 . 1 1 162 162 GLU H H 1 9.13969 0.01 . 1 . . . . . 162 GLU H . 27007 1 196 . 1 1 162 162 GLU N N 15 116.2858 0.02 . 1 . . . . . 162 GLU N . 27007 1 197 . 1 1 164 164 VAL H H 1 8.184 0.01 . 1 . . . . . 164 VAL H . 27007 1 198 . 1 1 164 164 VAL N N 15 123.305 0.02 . 1 . . . . . 164 VAL N . 27007 1 199 . 1 1 165 165 ARG H H 1 8.59 0.01 . 1 . . . . . 165 ARG H . 27007 1 200 . 1 1 165 165 ARG N N 15 116.93 0.02 . 1 . . . . . 165 ARG N . 27007 1 201 . 1 1 166 166 LYS H H 1 7.569 0.01 . 1 . . . . . 166 LYS H . 27007 1 202 . 1 1 166 166 LYS N N 15 120.025 0.02 . 1 . . . . . 166 LYS N . 27007 1 203 . 1 1 173 173 GLN H H 1 8.259 0.01 . 1 . . . . . 173 GLN H . 27007 1 204 . 1 1 173 173 GLN N N 15 118.275 0.02 . 1 . . . . . 173 GLN N . 27007 1 205 . 1 1 174 174 MET H H 1 8.076 0.01 . 1 . . . . . 174 MET H . 27007 1 206 . 1 1 174 174 MET N N 15 115.645 0.02 . 1 . . . . . 174 MET N . 27007 1 207 . 1 1 175 175 THR H H 1 7.991 0.01 . 1 . . . . . 175 THR H . 27007 1 208 . 1 1 175 175 THR N N 15 113.356 0.02 . 1 . . . . . 175 THR N . 27007 1 209 . 1 1 176 176 ALA H H 1 8.03 0.01 . 1 . . . . . 176 ALA H . 27007 1 210 . 1 1 176 176 ALA N N 15 126.073 0.02 . 1 . . . . . 176 ALA N . 27007 1 211 . 1 1 179 179 ILE H H 1 8.274 0.01 . 1 . . . . . 179 ILE H . 27007 1 212 . 1 1 179 179 ILE N N 15 121.781 0.02 . 1 . . . . . 179 ILE N . 27007 1 213 . 1 1 180 180 GLY H H 1 7.821 0.01 . 1 . . . . . 180 GLY H . 27007 1 214 . 1 1 180 180 GLY N N 15 108.104 0.02 . 1 . . . . . 180 GLY N . 27007 1 215 . 1 1 182 182 TYR H H 1 8.783 0.01 . 1 . . . . . 182 TYR H . 27007 1 216 . 1 1 182 182 TYR N N 15 117.665 0.02 . 1 . . . . . 182 TYR N . 27007 1 217 . 1 1 184 184 LYS H H 1 7.518 0.01 . 1 . . . . . 184 LYS H . 27007 1 218 . 1 1 184 184 LYS N N 15 123.432 0.02 . 1 . . . . . 184 LYS N . 27007 1 219 . 1 1 185 185 GLU H H 1 7.689 0.01 . 1 . . . . . 185 GLU H . 27007 1 220 . 1 1 185 185 GLU N N 15 120.062 0.02 . 1 . . . . . 185 GLU N . 27007 1 221 . 1 1 186 186 ALA H H 1 8.331 0.01 . 1 . . . . . 186 ALA H . 27007 1 222 . 1 1 186 186 ALA N N 15 122.926 0.02 . 1 . . . . . 186 ALA N . 27007 1 223 . 1 1 187 187 GLU H H 1 8.014 0.01 . 1 . . . . . 187 GLU H . 27007 1 224 . 1 1 187 187 GLU N N 15 122.312 0.02 . 1 . . . . . 187 GLU N . 27007 1 225 . 1 1 188 188 ALA H H 1 7.415 0.01 . 1 . . . . . 188 ALA H . 27007 1 226 . 1 1 188 188 ALA N N 15 118.644 0.02 . 1 . . . . . 188 ALA N . 27007 1 227 . 1 1 189 189 GLY H H 1 7.776 0.01 . 1 . . . . . 189 GLY H . 27007 1 228 . 1 1 189 189 GLY N N 15 105.258 0.02 . 1 . . . . . 189 GLY N . 27007 1 229 . 1 1 190 190 ASN H H 1 8.126 0.01 . 1 . . . . . 190 ASN H . 27007 1 230 . 1 1 190 190 ASN N N 15 116.976 0.02 . 1 . . . . . 190 ASN N . 27007 1 231 . 1 1 191 191 THR H H 1 7.47 0.01 . 1 . . . . . 191 THR H . 27007 1 232 . 1 1 191 191 THR N N 15 114.015 0.02 . 1 . . . . . 191 THR N . 27007 1 233 . 1 1 192 192 LYS H H 1 7.775 0.01 . 1 . . . . . 192 LYS H . 27007 1 234 . 1 1 192 192 LYS N N 15 122.797 0.02 . 1 . . . . . 192 LYS N . 27007 1 235 . 1 1 193 193 TYR H H 1 8.4 0.01 . 1 . . . . . 193 TYR H . 27007 1 236 . 1 1 193 193 TYR N N 15 124.786 0.02 . 1 . . . . . 193 TYR N . 27007 1 237 . 1 1 194 194 ALA H H 1 8.429 0.01 . 1 . . . . . 194 ALA H . 27007 1 238 . 1 1 194 194 ALA N N 15 130.921 0.02 . 1 . . . . . 194 ALA N . 27007 1 239 . 1 1 195 195 LYS H H 1 8.275 0.01 . 1 . . . . . 195 LYS H . 27007 1 240 . 1 1 195 195 LYS N N 15 122.461 0.02 . 1 . . . . . 195 LYS N . 27007 1 241 . 1 1 196 196 VAL H H 1 9.074 0.01 . 1 . . . . . 196 VAL H . 27007 1 242 . 1 1 196 196 VAL N N 15 125.649 0.02 . 1 . . . . . 196 VAL N . 27007 1 243 . 1 1 197 197 ASP H H 1 8.637 0.01 . 1 . . . . . 197 ASP H . 27007 1 244 . 1 1 197 197 ASP N N 15 124.662 0.02 . 1 . . . . . 197 ASP N . 27007 1 245 . 1 1 198 198 GLY H H 1 8.289 0.01 . 1 . . . . . 198 GLY H . 27007 1 246 . 1 1 198 198 GLY N N 15 112.132 0.02 . 1 . . . . . 198 GLY N . 27007 1 247 . 1 1 199 199 THR H H 1 8.499 0.01 . 1 . . . . . 199 THR H . 27007 1 248 . 1 1 199 199 THR N N 15 110.879 0.02 . 1 . . . . . 199 THR N . 27007 1 249 . 1 1 200 200 LYS H H 1 6.517 0.01 . 1 . . . . . 200 LYS H . 27007 1 250 . 1 1 200 200 LYS N N 15 121.701 0.02 . 1 . . . . . 200 LYS N . 27007 1 251 . 1 1 204 204 GLU H H 1 7.364 0.01 . 1 . . . . . 204 GLU H . 27007 1 252 . 1 1 204 204 GLU N N 15 117.776 0.02 . 1 . . . . . 204 GLU N . 27007 1 253 . 1 1 205 205 VAL H H 1 7.822 0.01 . 1 . . . . . 205 VAL H . 27007 1 254 . 1 1 205 205 VAL N N 15 121.534 0.02 . 1 . . . . . 205 VAL N . 27007 1 255 . 1 1 207 207 ALA H H 1 7.163 0.01 . 1 . . . . . 207 ALA H . 27007 1 256 . 1 1 207 207 ALA N N 15 120.43 0.02 . 1 . . . . . 207 ALA N . 27007 1 257 . 1 1 208 208 ASP H H 1 8.168 0.01 . 1 . . . . . 208 ASP H . 27007 1 258 . 1 1 208 208 ASP N N 15 121.328 0.02 . 1 . . . . . 208 ASP N . 27007 1 259 . 1 1 209 209 LEU H H 1 8.479 0.01 . 1 . . . . . 209 LEU H . 27007 1 260 . 1 1 209 209 LEU N N 15 120.612 0.02 . 1 . . . . . 209 LEU N . 27007 1 261 . 1 1 210 210 GLU H H 1 8.356 0.01 . 1 . . . . . 210 GLU H . 27007 1 262 . 1 1 210 210 GLU N N 15 118.924 0.02 . 1 . . . . . 210 GLU N . 27007 1 263 . 1 1 212 212 ILE H H 1 7.495 0.01 . 1 . . . . . 212 ILE H . 27007 1 264 . 1 1 212 212 ILE N N 15 119.278 0.02 . 1 . . . . . 212 ILE N . 27007 1 265 . 1 1 214 214 GLY H H 1 7.592 0.01 . 1 . . . . . 214 GLY H . 27007 1 266 . 1 1 214 214 GLY N N 15 112.612 0.02 . 1 . . . . . 214 GLY N . 27007 1 stop_ save_