data_52725 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52725 _Entry.Title ; The methyl assignment of ADP-bound state of E. coli Hsp90 N domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-11-26 _Entry.Accession_date 2024-11-26 _Entry.Last_release_date 2024-11-26 _Entry.Original_release_date 2024-11-26 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Xiaozhan Qu . . . . 52725 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52725 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 103 52725 '1H chemical shifts' 309 52725 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 . . 2025-11-19 . original BMRB . 52725 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52720 'The methyl assignment of E. coli Hsp90 M domain' 52725 BMRB 52721 'The methyl assignment of E. coli Hsp90' 52725 BMRB 52722 'The methyl assignment of ADP-bound state of E. coli Hsp90' 52725 BMRB 52723 'The methyl assignment of AMPPNP-bound state of E. coli Hsp90' 52725 BMRB 52724 'The methyl assignment of AMPPNP-bound state of E. coli Hsp90 N domain' 52725 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52725 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 39663352 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; The dynamic triage interplay of Hsp90 with its chaperone cycle and client binding ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 15 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _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 10661 _Citation.Page_last 10661 _Citation.Year 2024 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Xiaozhan Qu X. . . . 52725 1 2 Simin Wang S. . . . 52725 1 3 Shuo Zhao S. . . . 52725 1 4 Chanjuan Wan C. . . . 52725 1 5 Weiya Xu W. . . . 52725 1 6 Chengdong Huang C. . . . 52725 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52725 _Assembly.ID 1 _Assembly.Name 'The ADP-bound state of E coli Hsp90 N domain' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange 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 'The E coli Hsp90 N domain' 1 $entity_1 . . yes native no no . . . 52725 1 2 ADP 2 $entity_ADP . . no native no no . . . 52725 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52725 _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 ; MKGQETRGFQSEVKQLLHLM IHSLYSNKEIFLRELISNAS DAADKLRFRALSNPDLYEGD GELRVRVSFDKDKRTLTISD NGVGMTRDEVIDHLGTIAKS GTKSFLESLGSDQAKDSQLI GQFGVGFYSAFIVADKVTVR TRAAGEKPENGVFWESAGEG EYTVADITKEDRGTEITLHL REGEDEFLDDWRVRSIISKY SDHIALPVEIEKREE ; _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 215 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 52725 1 2 . LYS . 52725 1 3 . GLY . 52725 1 4 . GLN . 52725 1 5 . GLU . 52725 1 6 . THR . 52725 1 7 . ARG . 52725 1 8 . GLY . 52725 1 9 . PHE . 52725 1 10 . GLN . 52725 1 11 . SER . 52725 1 12 . GLU . 52725 1 13 . VAL . 52725 1 14 . LYS . 52725 1 15 . GLN . 52725 1 16 . LEU . 52725 1 17 . LEU . 52725 1 18 . HIS . 52725 1 19 . LEU . 52725 1 20 . MET . 52725 1 21 . ILE . 52725 1 22 . HIS . 52725 1 23 . SER . 52725 1 24 . LEU . 52725 1 25 . TYR . 52725 1 26 . SER . 52725 1 27 . ASN . 52725 1 28 . LYS . 52725 1 29 . GLU . 52725 1 30 . ILE . 52725 1 31 . PHE . 52725 1 32 . LEU . 52725 1 33 . ARG . 52725 1 34 . GLU . 52725 1 35 . LEU . 52725 1 36 . ILE . 52725 1 37 . SER . 52725 1 38 . ASN . 52725 1 39 . ALA . 52725 1 40 . SER . 52725 1 41 . ASP . 52725 1 42 . ALA . 52725 1 43 . ALA . 52725 1 44 . ASP . 52725 1 45 . LYS . 52725 1 46 . LEU . 52725 1 47 . ARG . 52725 1 48 . PHE . 52725 1 49 . ARG . 52725 1 50 . ALA . 52725 1 51 . LEU . 52725 1 52 . SER . 52725 1 53 . ASN . 52725 1 54 . PRO . 52725 1 55 . ASP . 52725 1 56 . LEU . 52725 1 57 . TYR . 52725 1 58 . GLU . 52725 1 59 . GLY . 52725 1 60 . ASP . 52725 1 61 . GLY . 52725 1 62 . GLU . 52725 1 63 . LEU . 52725 1 64 . ARG . 52725 1 65 . VAL . 52725 1 66 . ARG . 52725 1 67 . VAL . 52725 1 68 . SER . 52725 1 69 . PHE . 52725 1 70 . ASP . 52725 1 71 . LYS . 52725 1 72 . ASP . 52725 1 73 . LYS . 52725 1 74 . ARG . 52725 1 75 . THR . 52725 1 76 . LEU . 52725 1 77 . THR . 52725 1 78 . ILE . 52725 1 79 . SER . 52725 1 80 . ASP . 52725 1 81 . ASN . 52725 1 82 . GLY . 52725 1 83 . VAL . 52725 1 84 . GLY . 52725 1 85 . MET . 52725 1 86 . THR . 52725 1 87 . ARG . 52725 1 88 . ASP . 52725 1 89 . GLU . 52725 1 90 . VAL . 52725 1 91 . ILE . 52725 1 92 . ASP . 52725 1 93 . HIS . 52725 1 94 . LEU . 52725 1 95 . GLY . 52725 1 96 . THR . 52725 1 97 . ILE . 52725 1 98 . ALA . 52725 1 99 . LYS . 52725 1 100 . SER . 52725 1 101 . GLY . 52725 1 102 . THR . 52725 1 103 . LYS . 52725 1 104 . SER . 52725 1 105 . PHE . 52725 1 106 . LEU . 52725 1 107 . GLU . 52725 1 108 . SER . 52725 1 109 . LEU . 52725 1 110 . GLY . 52725 1 111 . SER . 52725 1 112 . ASP . 52725 1 113 . GLN . 52725 1 114 . ALA . 52725 1 115 . LYS . 52725 1 116 . ASP . 52725 1 117 . SER . 52725 1 118 . GLN . 52725 1 119 . LEU . 52725 1 120 . ILE . 52725 1 121 . GLY . 52725 1 122 . GLN . 52725 1 123 . PHE . 52725 1 124 . GLY . 52725 1 125 . VAL . 52725 1 126 . GLY . 52725 1 127 . PHE . 52725 1 128 . TYR . 52725 1 129 . SER . 52725 1 130 . ALA . 52725 1 131 . PHE . 52725 1 132 . ILE . 52725 1 133 . VAL . 52725 1 134 . ALA . 52725 1 135 . ASP . 52725 1 136 . LYS . 52725 1 137 . VAL . 52725 1 138 . THR . 52725 1 139 . VAL . 52725 1 140 . ARG . 52725 1 141 . THR . 52725 1 142 . ARG . 52725 1 143 . ALA . 52725 1 144 . ALA . 52725 1 145 . GLY . 52725 1 146 . GLU . 52725 1 147 . LYS . 52725 1 148 . PRO . 52725 1 149 . GLU . 52725 1 150 . ASN . 52725 1 151 . GLY . 52725 1 152 . VAL . 52725 1 153 . PHE . 52725 1 154 . TRP . 52725 1 155 . GLU . 52725 1 156 . SER . 52725 1 157 . ALA . 52725 1 158 . GLY . 52725 1 159 . GLU . 52725 1 160 . GLY . 52725 1 161 . GLU . 52725 1 162 . TYR . 52725 1 163 . THR . 52725 1 164 . VAL . 52725 1 165 . ALA . 52725 1 166 . ASP . 52725 1 167 . ILE . 52725 1 168 . THR . 52725 1 169 . LYS . 52725 1 170 . GLU . 52725 1 171 . ASP . 52725 1 172 . ARG . 52725 1 173 . GLY . 52725 1 174 . THR . 52725 1 175 . GLU . 52725 1 176 . ILE . 52725 1 177 . THR . 52725 1 178 . LEU . 52725 1 179 . HIS . 52725 1 180 . LEU . 52725 1 181 . ARG . 52725 1 182 . GLU . 52725 1 183 . GLY . 52725 1 184 . GLU . 52725 1 185 . ASP . 52725 1 186 . GLU . 52725 1 187 . PHE . 52725 1 188 . LEU . 52725 1 189 . ASP . 52725 1 190 . ASP . 52725 1 191 . TRP . 52725 1 192 . ARG . 52725 1 193 . VAL . 52725 1 194 . ARG . 52725 1 195 . SER . 52725 1 196 . ILE . 52725 1 197 . ILE . 52725 1 198 . SER . 52725 1 199 . LYS . 52725 1 200 . TYR . 52725 1 201 . SER . 52725 1 202 . ASP . 52725 1 203 . HIS . 52725 1 204 . ILE . 52725 1 205 . ALA . 52725 1 206 . LEU . 52725 1 207 . PRO . 52725 1 208 . VAL . 52725 1 209 . GLU . 52725 1 210 . ILE . 52725 1 211 . GLU . 52725 1 212 . LYS . 52725 1 213 . ARG . 52725 1 214 . GLU . 52725 1 215 . GLU . 52725 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 52725 1 . LYS 2 2 52725 1 . GLY 3 3 52725 1 . GLN 4 4 52725 1 . GLU 5 5 52725 1 . THR 6 6 52725 1 . ARG 7 7 52725 1 . GLY 8 8 52725 1 . PHE 9 9 52725 1 . GLN 10 10 52725 1 . SER 11 11 52725 1 . GLU 12 12 52725 1 . VAL 13 13 52725 1 . LYS 14 14 52725 1 . GLN 15 15 52725 1 . LEU 16 16 52725 1 . LEU 17 17 52725 1 . HIS 18 18 52725 1 . LEU 19 19 52725 1 . MET 20 20 52725 1 . ILE 21 21 52725 1 . HIS 22 22 52725 1 . SER 23 23 52725 1 . LEU 24 24 52725 1 . TYR 25 25 52725 1 . SER 26 26 52725 1 . ASN 27 27 52725 1 . LYS 28 28 52725 1 . GLU 29 29 52725 1 . ILE 30 30 52725 1 . PHE 31 31 52725 1 . LEU 32 32 52725 1 . ARG 33 33 52725 1 . GLU 34 34 52725 1 . LEU 35 35 52725 1 . ILE 36 36 52725 1 . SER 37 37 52725 1 . ASN 38 38 52725 1 . ALA 39 39 52725 1 . SER 40 40 52725 1 . ASP 41 41 52725 1 . ALA 42 42 52725 1 . ALA 43 43 52725 1 . ASP 44 44 52725 1 . LYS 45 45 52725 1 . LEU 46 46 52725 1 . ARG 47 47 52725 1 . PHE 48 48 52725 1 . ARG 49 49 52725 1 . ALA 50 50 52725 1 . LEU 51 51 52725 1 . SER 52 52 52725 1 . ASN 53 53 52725 1 . PRO 54 54 52725 1 . ASP 55 55 52725 1 . LEU 56 56 52725 1 . TYR 57 57 52725 1 . GLU 58 58 52725 1 . GLY 59 59 52725 1 . ASP 60 60 52725 1 . GLY 61 61 52725 1 . GLU 62 62 52725 1 . LEU 63 63 52725 1 . ARG 64 64 52725 1 . VAL 65 65 52725 1 . ARG 66 66 52725 1 . VAL 67 67 52725 1 . SER 68 68 52725 1 . PHE 69 69 52725 1 . ASP 70 70 52725 1 . LYS 71 71 52725 1 . ASP 72 72 52725 1 . LYS 73 73 52725 1 . ARG 74 74 52725 1 . THR 75 75 52725 1 . LEU 76 76 52725 1 . THR 77 77 52725 1 . ILE 78 78 52725 1 . SER 79 79 52725 1 . ASP 80 80 52725 1 . ASN 81 81 52725 1 . GLY 82 82 52725 1 . VAL 83 83 52725 1 . GLY 84 84 52725 1 . MET 85 85 52725 1 . THR 86 86 52725 1 . ARG 87 87 52725 1 . ASP 88 88 52725 1 . GLU 89 89 52725 1 . VAL 90 90 52725 1 . ILE 91 91 52725 1 . ASP 92 92 52725 1 . HIS 93 93 52725 1 . LEU 94 94 52725 1 . GLY 95 95 52725 1 . THR 96 96 52725 1 . ILE 97 97 52725 1 . ALA 98 98 52725 1 . LYS 99 99 52725 1 . SER 100 100 52725 1 . GLY 101 101 52725 1 . THR 102 102 52725 1 . LYS 103 103 52725 1 . SER 104 104 52725 1 . PHE 105 105 52725 1 . LEU 106 106 52725 1 . GLU 107 107 52725 1 . SER 108 108 52725 1 . LEU 109 109 52725 1 . GLY 110 110 52725 1 . SER 111 111 52725 1 . ASP 112 112 52725 1 . GLN 113 113 52725 1 . ALA 114 114 52725 1 . LYS 115 115 52725 1 . ASP 116 116 52725 1 . SER 117 117 52725 1 . GLN 118 118 52725 1 . LEU 119 119 52725 1 . ILE 120 120 52725 1 . GLY 121 121 52725 1 . GLN 122 122 52725 1 . PHE 123 123 52725 1 . GLY 124 124 52725 1 . VAL 125 125 52725 1 . GLY 126 126 52725 1 . PHE 127 127 52725 1 . TYR 128 128 52725 1 . SER 129 129 52725 1 . ALA 130 130 52725 1 . PHE 131 131 52725 1 . ILE 132 132 52725 1 . VAL 133 133 52725 1 . ALA 134 134 52725 1 . ASP 135 135 52725 1 . LYS 136 136 52725 1 . VAL 137 137 52725 1 . THR 138 138 52725 1 . VAL 139 139 52725 1 . ARG 140 140 52725 1 . THR 141 141 52725 1 . ARG 142 142 52725 1 . ALA 143 143 52725 1 . ALA 144 144 52725 1 . GLY 145 145 52725 1 . GLU 146 146 52725 1 . LYS 147 147 52725 1 . PRO 148 148 52725 1 . GLU 149 149 52725 1 . ASN 150 150 52725 1 . GLY 151 151 52725 1 . VAL 152 152 52725 1 . PHE 153 153 52725 1 . TRP 154 154 52725 1 . GLU 155 155 52725 1 . SER 156 156 52725 1 . ALA 157 157 52725 1 . GLY 158 158 52725 1 . GLU 159 159 52725 1 . GLY 160 160 52725 1 . GLU 161 161 52725 1 . TYR 162 162 52725 1 . THR 163 163 52725 1 . VAL 164 164 52725 1 . ALA 165 165 52725 1 . ASP 166 166 52725 1 . ILE 167 167 52725 1 . THR 168 168 52725 1 . LYS 169 169 52725 1 . GLU 170 170 52725 1 . ASP 171 171 52725 1 . ARG 172 172 52725 1 . GLY 173 173 52725 1 . THR 174 174 52725 1 . GLU 175 175 52725 1 . ILE 176 176 52725 1 . THR 177 177 52725 1 . LEU 178 178 52725 1 . HIS 179 179 52725 1 . LEU 180 180 52725 1 . ARG 181 181 52725 1 . GLU 182 182 52725 1 . GLY 183 183 52725 1 . GLU 184 184 52725 1 . ASP 185 185 52725 1 . GLU 186 186 52725 1 . PHE 187 187 52725 1 . LEU 188 188 52725 1 . ASP 189 189 52725 1 . ASP 190 190 52725 1 . TRP 191 191 52725 1 . ARG 192 192 52725 1 . VAL 193 193 52725 1 . ARG 194 194 52725 1 . SER 195 195 52725 1 . ILE 196 196 52725 1 . ILE 197 197 52725 1 . SER 198 198 52725 1 . LYS 199 199 52725 1 . TYR 200 200 52725 1 . SER 201 201 52725 1 . ASP 202 202 52725 1 . HIS 203 203 52725 1 . ILE 204 204 52725 1 . ALA 205 205 52725 1 . LEU 206 206 52725 1 . PRO 207 207 52725 1 . VAL 208 208 52725 1 . GLU 209 209 52725 1 . ILE 210 210 52725 1 . GLU 211 211 52725 1 . LYS 212 212 52725 1 . ARG 213 213 52725 1 . GLU 214 214 52725 1 . GLU 215 215 52725 1 stop_ save_ save_entity_ADP _Entity.Sf_category entity _Entity.Sf_framecode entity_ADP _Entity.Entry_ID 52725 _Entity.ID 2 _Entity.BMRB_code ADP _Entity.Name entity_ADP _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 ADP _Entity.Nonpolymer_comp_label $chem_comp_ADP _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 427.201 _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 ADENOSINE-5'-DIPHOSPHATE BMRB 52725 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID ADENOSINE-5'-DIPHOSPHATE BMRB 52725 2 ADP 'Three letter code' 52725 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 ADP $chem_comp_ADP 52725 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52725 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 52725 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 52725 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET-16a . . . 52725 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ADP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ADP _Chem_comp.Entry_ID 52725 _Chem_comp.ID ADP _Chem_comp.Provenance PDB _Chem_comp.Name ADENOSINE-5'-DIPHOSPHATE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ADP _Chem_comp.PDB_code ADP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ADP _Chem_comp.Number_atoms_all 42 _Chem_comp.Number_atoms_nh 27 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 ; _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID A _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H15 N5 O10 P2' _Chem_comp.Formula_weight 427.201 _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 1PHP _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/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 ; InChI InChI 1.03 52725 ADP Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O SMILES_CANONICAL CACTVS 3.341 52725 ADP Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O SMILES CACTVS 3.341 52725 ADP O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O SMILES ACDLabs 10.04 52725 ADP XTWYTFMLZFPYCI-KQYNXXCUSA-N InChIKey InChI 1.03 52725 ADP c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 52725 ADP c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52725 ADP 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]methyl phosphono hydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 52725 ADP "adenosine 5'-(trihydrogen diphosphate)" 'SYSTEMATIC NAME' ACDLabs 10.04 52725 ADP 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 PB PB PB PB . P . . N 0 . . . 1 N N . . . . 44.669 . 2.928 . 38.556 . 1.162 -0.221 -5.685 1 . 52725 ADP O1B O1B O1B O1B . O . . N 0 . . . 1 N N . . . . 46.021 . 3.508 . 38.317 . 1.725 1.133 -5.492 2 . 52725 ADP O2B O2B O2B O2B . O . . N 0 . . . 1 N N . . . . 43.709 . 3.812 . 37.905 . 2.190 -1.112 -6.546 3 . 52725 ADP O3B O3B O3B O3B . O . . N 0 . . . 1 N N . . . . 44.459 . 1.449 . 38.382 . -0.240 -0.113 -6.467 4 . 52725 ADP PA PA PA PA . P . . S 0 . . . 1 N N . . . . 43.230 . 2.955 . 41.110 . -0.105 0.025 -3.446 5 . 52725 ADP O1A O1A O1A O1A . O . . N 0 . . . 1 N N . . . . 41.975 . 3.497 . 40.573 . 0.476 1.376 -3.288 6 . 52725 ADP O2A O2A O2A O2A . O . . N 0 . . . 1 N N . . . . 42.962 . 1.501 . 41.401 . -1.487 0.129 -4.266 7 . 52725 ADP O3A O3A O3A O3A . O . . N 0 . . . 1 N N . . . . 44.522 . 3.210 . 40.212 . 0.925 -0.913 -4.250 8 . 52725 ADP O5' O5' O5' O5* . O . . N 0 . . . 1 N N . . . . 43.462 . 3.832 . 42.407 . -0.389 -0.609 -1.994 9 . 52725 ADP C5' C5' C5' C5* . C . . N 0 . . . 1 N N . . . . 43.735 . 5.246 . 42.335 . -1.307 0.264 -1.333 10 . 52725 ADP C4' C4' C4' C4* . C . . R 0 . . . 1 N N . . . . 43.095 . 5.810 . 43.626 . -1.620 -0.284 0.059 11 . 52725 ADP O4' O4' O4' O4* . O . . N 0 . . . 1 N N . . . . 43.764 . 5.261 . 44.779 . -0.417 -0.348 0.857 12 . 52725 ADP C3' C3' C3' C3* . C . . S 0 . . . 1 N N . . . . 43.337 . 7.325 . 43.617 . -2.550 0.683 0.825 13 . 52725 ADP O3' O3' O3' O3* . O . . N 0 . . . 1 N N . . . . 42.056 . 7.988 . 43.560 . -3.907 0.245 0.739 14 . 52725 ADP C2' C2' C2' C2* . C . . R 0 . . . 1 N N . . . . 43.946 . 7.593 . 45.083 . -2.047 0.611 2.286 15 . 52725 ADP O2' O2' O2' O2* . O . . N 0 . . . 1 N N . . . . 43.554 . 8.726 . 45.877 . -3.080 0.129 3.148 16 . 52725 ADP C1' C1' C1' C1* . C . . R 0 . . . 1 N N . . . . 43.613 . 6.275 . 45.813 . -0.871 -0.388 2.227 17 . 52725 ADP N9 N9 N9 N9 . N . . N 0 . . . 1 Y N . . . . 44.375 . 5.781 . 46.991 . 0.201 0.031 3.132 18 . 52725 ADP C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 45.711 . 5.486 . 47.062 . 1.231 0.870 2.827 19 . 52725 ADP N7 N7 N7 N7 . N . . N 0 . . . 1 Y N . . . . 46.202 . 5.379 . 48.282 . 2.000 1.027 3.865 20 . 52725 ADP C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 45.067 . 5.597 . 49.064 . 1.509 0.305 4.902 21 . 52725 ADP C6 C6 C6 C6 . C . . N 0 . . . 1 Y N . . . . 44.883 . 5.623 . 50.499 . 1.910 0.087 6.231 22 . 52725 ADP N6 N6 N6 N6 . N . . N 0 . . . 1 N N . . . . 45.912 . 5.433 . 51.325 . 3.044 0.697 6.738 23 . 52725 ADP N1 N1 N1 N1 . N . . N 0 . . . 1 Y N . . . . 43.626 . 5.852 . 50.896 . 1.171 -0.714 6.991 24 . 52725 ADP C2 C2 C2 C2 . C . . N 0 . . . 1 Y N . . . . 42.590 . 6.076 . 50.067 . 0.088 -1.300 6.516 25 . 52725 ADP N3 N3 N3 N3 . N . . N 0 . . . 1 Y N . . . . 42.675 . 6.067 . 48.735 . -0.321 -1.130 5.277 26 . 52725 ADP C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 43.951 . 5.821 . 48.304 . 0.353 -0.346 4.442 27 . 52725 ADP HOB2 HOB2 HOB2 2HOB . H . . N 0 . . . 0 N N . . . . 42.847 . 3.442 . 38.057 . 2.304 -0.664 -7.396 28 . 52725 ADP HOB3 HOB3 HOB3 3HOB . H . . N 0 . . . 0 N N . . . . 43.597 . 1.079 . 38.534 . -0.572 -1.016 -6.571 29 . 52725 ADP HOA2 HOA2 HOA2 2HOA . H . . N 0 . . . 0 N N . . . . 43.773 . 1.150 . 41.748 . -1.833 -0.770 -4.346 30 . 52725 ADP H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 N N . . . . 44.812 . 5.500 . 42.206 . -2.227 0.330 -1.913 31 . 52725 ADP H5'2 H5'2 H5'2 2H5* . H . . N 0 . . . 0 N N . . . . 43.385 . 5.735 . 41.396 . -0.862 1.255 -1.242 32 . 52725 ADP H4' H4' H4' H4* . H . . N 0 . . . 1 N N . . . . 42.010 . 5.556 . 43.668 . -2.078 -1.270 -0.015 33 . 52725 ADP H3' H3' H3' H3* . H . . N 0 . . . 1 N N . . . . 43.978 . 7.672 . 42.773 . -2.451 1.696 0.435 34 . 52725 ADP HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 N N . . . . 42.205 . 8.926 . 43.554 . -4.439 0.884 1.233 35 . 52725 ADP H2' H2' H2' H2* . H . . N 0 . . . 1 N N . . . . 45.014 . 7.879 . 44.941 . -1.699 1.589 2.618 36 . 52725 ADP HO2' HO2' HO2' *HO2 . H . . N 0 . . . 0 N N . . . . 43.913 . 8.884 . 46.742 . -3.807 0.764 3.094 37 . 52725 ADP H1' H1' H1' H1* . H . . N 0 . . . 1 N N . . . . 42.621 . 6.482 . 46.279 . -1.212 -1.391 2.485 38 . 52725 ADP H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . 46.358 . 5.341 . 46.181 . 1.387 1.335 1.865 39 . 52725 ADP HN61 HN61 HN61 1HN6 . H . . N 0 . . . 0 N N . . . . 45.782 . 5.451 . 52.336 . 3.308 0.542 7.658 40 . 52725 ADP HN62 HN62 HN62 2HN6 . H . . N 0 . . . 0 N N . . . . 46.639 . 6.107 . 51.086 . 3.577 1.277 6.172 41 . 52725 ADP H2 H2 H2 H2 . H . . N 0 . . . 1 N N . . . . 41.601 . 6.281 . 50.510 . -0.482 -1.944 7.169 42 . 52725 ADP 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 PB O1B N N 1 . 52725 ADP 2 . SING PB O2B N N 2 . 52725 ADP 3 . SING PB O3B N N 3 . 52725 ADP 4 . SING PB O3A N N 4 . 52725 ADP 5 . SING O2B HOB2 N N 5 . 52725 ADP 6 . SING O3B HOB3 N N 6 . 52725 ADP 7 . DOUB PA O1A N N 7 . 52725 ADP 8 . SING PA O2A N N 8 . 52725 ADP 9 . SING PA O3A N N 9 . 52725 ADP 10 . SING PA O5' N N 10 . 52725 ADP 11 . SING O2A HOA2 N N 11 . 52725 ADP 12 . SING O5' C5' N N 12 . 52725 ADP 13 . SING C5' C4' N N 13 . 52725 ADP 14 . SING C5' H5'1 N N 14 . 52725 ADP 15 . SING C5' H5'2 N N 15 . 52725 ADP 16 . SING C4' O4' N N 16 . 52725 ADP 17 . SING C4' C3' N N 17 . 52725 ADP 18 . SING C4' H4' N N 18 . 52725 ADP 19 . SING O4' C1' N N 19 . 52725 ADP 20 . SING C3' O3' N N 20 . 52725 ADP 21 . SING C3' C2' N N 21 . 52725 ADP 22 . SING C3' H3' N N 22 . 52725 ADP 23 . SING O3' HO3' N N 23 . 52725 ADP 24 . SING C2' O2' N N 24 . 52725 ADP 25 . SING C2' C1' N N 25 . 52725 ADP 26 . SING C2' H2' N N 26 . 52725 ADP 27 . SING O2' HO2' N N 27 . 52725 ADP 28 . SING C1' N9 N N 28 . 52725 ADP 29 . SING C1' H1' N N 29 . 52725 ADP 30 . SING N9 C8 Y N 30 . 52725 ADP 31 . SING N9 C4 Y N 31 . 52725 ADP 32 . DOUB C8 N7 Y N 32 . 52725 ADP 33 . SING C8 H8 N N 33 . 52725 ADP 34 . SING N7 C5 Y N 34 . 52725 ADP 35 . SING C5 C6 Y N 35 . 52725 ADP 36 . DOUB C5 C4 Y N 36 . 52725 ADP 37 . SING C6 N6 N N 37 . 52725 ADP 38 . DOUB C6 N1 Y N 38 . 52725 ADP 39 . SING N6 HN61 N N 39 . 52725 ADP 40 . SING N6 HN62 N N 40 . 52725 ADP 41 . SING N1 C2 Y N 41 . 52725 ADP 42 . DOUB C2 N3 Y N 42 . 52725 ADP 43 . SING C2 H2 N N 43 . 52725 ADP 44 . SING N3 C4 Y N 44 . 52725 ADP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52725 _Sample.ID 1 _Sample.Name 'The ADP-bound state of E coli Hsp90 N domain' _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 'The ADP-bound state of E coli Hsp90 N domain' '[U-2H, 15N; Ala- 13CH3; Met- 13CH3; Ile-d1- 13CH3; Leu, Val- 13CH3/ 13CH3; Thr- 13CH3]' . . 1 $entity_1 . . 600 . . uM . . . . 52725 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 52725 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'The ADP-bound state of E coli Hsp90 N domain' _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' 100 . mM 52725 1 pH 7.0 . pH 52725 1 pressure 1 . atm 52725 1 temperature 303 . K 52725 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52725 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52725 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52725 _Software.ID 2 _Software.Type . _Software.Name NMRViewJ _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52725 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 52725 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 600 AVANCE III' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52725 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-13C HMQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52725 1 2 '3D 1H-13C NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52725 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 52725 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'The ADP-bound state of E coli Hsp90 N domain' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water 'methyl carbons' . . . . ppm 0 external direct 1 . . . . . 52725 1 H 1 water 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 52725 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 52725 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'The methyl assignment of ADP-bound state of E coli Hsp90 N domain' _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-13C HMQC' . . . 52725 1 2 '3D 1H-13C NOESY' . . . 52725 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 . . 52725 1 2 $software_2 . . 52725 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 1 1 MET HE1 H 1 1.3669 0.0000 . 1 . . . . . 1 MET HE1 . 52725 1 2 . 1 . 1 1 1 MET HE2 H 1 1.3669 0.0000 . 1 . . . . . 1 MET HE1 . 52725 1 3 . 1 . 1 1 1 MET HE3 H 1 1.3669 0.0000 . 1 . . . . . 1 MET HE1 . 52725 1 4 . 1 . 1 1 1 MET CE C 13 16.6727 0.0000 . 1 . . . . . 1 MET CE . 52725 1 5 . 1 . 1 6 6 THR HG21 H 1 1.1687 0.0000 . 1 . . . . . 6 THR HG21 . 52725 1 6 . 1 . 1 6 6 THR HG22 H 1 1.1687 0.0000 . 1 . . . . . 6 THR HG21 . 52725 1 7 . 1 . 1 6 6 THR HG23 H 1 1.1687 0.0000 . 1 . . . . . 6 THR HG21 . 52725 1 8 . 1 . 1 6 6 THR CG2 C 13 21.4655 0.0000 . 1 . . . . . 6 THR CG2 . 52725 1 9 . 1 . 1 13 13 VAL HG11 H 1 0.9863 0.0000 . 1 . . . . . 13 VAL HG11 . 52725 1 10 . 1 . 1 13 13 VAL HG12 H 1 0.9863 0.0000 . 1 . . . . . 13 VAL HG11 . 52725 1 11 . 1 . 1 13 13 VAL HG13 H 1 0.9863 0.0000 . 1 . . . . . 13 VAL HG11 . 52725 1 12 . 1 . 1 13 13 VAL HG21 H 1 0.2256 0.0000 . 1 . . . . . 13 VAL HG21 . 52725 1 13 . 1 . 1 13 13 VAL HG22 H 1 0.2256 0.0000 . 1 . . . . . 13 VAL HG21 . 52725 1 14 . 1 . 1 13 13 VAL HG23 H 1 0.2256 0.0000 . 1 . . . . . 13 VAL HG21 . 52725 1 15 . 1 . 1 13 13 VAL CG1 C 13 23.0877 0.0000 . 1 . . . . . 13 VAL CG1 . 52725 1 16 . 1 . 1 13 13 VAL CG2 C 13 20.7036 0.0000 . 1 . . . . . 13 VAL CG2 . 52725 1 17 . 1 . 1 16 16 LEU HD11 H 1 0.4727 0.0000 . 1 . . . . . 16 LEU HD11 . 52725 1 18 . 1 . 1 16 16 LEU HD12 H 1 0.4727 0.0000 . 1 . . . . . 16 LEU HD11 . 52725 1 19 . 1 . 1 16 16 LEU HD13 H 1 0.4727 0.0000 . 1 . . . . . 16 LEU HD11 . 52725 1 20 . 1 . 1 16 16 LEU HD21 H 1 0.2709 0.0000 . 1 . . . . . 16 LEU HD21 . 52725 1 21 . 1 . 1 16 16 LEU HD22 H 1 0.2709 0.0000 . 1 . . . . . 16 LEU HD21 . 52725 1 22 . 1 . 1 16 16 LEU HD23 H 1 0.2709 0.0000 . 1 . . . . . 16 LEU HD21 . 52725 1 23 . 1 . 1 16 16 LEU CD1 C 13 24.0367 0.0000 . 1 . . . . . 16 LEU CD1 . 52725 1 24 . 1 . 1 16 16 LEU CD2 C 13 24.7093 0.0000 . 1 . . . . . 16 LEU CD2 . 52725 1 25 . 1 . 1 17 17 LEU HD11 H 1 0.9187 0.0000 . 1 . . . . . 17 LEU HD11 . 52725 1 26 . 1 . 1 17 17 LEU HD12 H 1 0.9187 0.0000 . 1 . . . . . 17 LEU HD11 . 52725 1 27 . 1 . 1 17 17 LEU HD13 H 1 0.9187 0.0000 . 1 . . . . . 17 LEU HD11 . 52725 1 28 . 1 . 1 17 17 LEU HD21 H 1 0.8997 0.0000 . 1 . . . . . 17 LEU HD21 . 52725 1 29 . 1 . 1 17 17 LEU HD22 H 1 0.8997 0.0000 . 1 . . . . . 17 LEU HD21 . 52725 1 30 . 1 . 1 17 17 LEU HD23 H 1 0.8997 0.0000 . 1 . . . . . 17 LEU HD21 . 52725 1 31 . 1 . 1 17 17 LEU CD1 C 13 24.3723 0.0000 . 1 . . . . . 17 LEU CD1 . 52725 1 32 . 1 . 1 17 17 LEU CD2 C 13 24.7253 0.0000 . 1 . . . . . 17 LEU CD2 . 52725 1 33 . 1 . 1 19 19 LEU HD11 H 1 0.8939 0.0000 . 1 . . . . . 19 LEU HD11 . 52725 1 34 . 1 . 1 19 19 LEU HD12 H 1 0.8939 0.0000 . 1 . . . . . 19 LEU HD11 . 52725 1 35 . 1 . 1 19 19 LEU HD13 H 1 0.8939 0.0000 . 1 . . . . . 19 LEU HD11 . 52725 1 36 . 1 . 1 19 19 LEU HD21 H 1 0.6972 0.0000 . 1 . . . . . 19 LEU HD21 . 52725 1 37 . 1 . 1 19 19 LEU HD22 H 1 0.6972 0.0000 . 1 . . . . . 19 LEU HD21 . 52725 1 38 . 1 . 1 19 19 LEU HD23 H 1 0.6972 0.0000 . 1 . . . . . 19 LEU HD21 . 52725 1 39 . 1 . 1 19 19 LEU CD1 C 13 24.3546 0.0000 . 1 . . . . . 19 LEU CD1 . 52725 1 40 . 1 . 1 19 19 LEU CD2 C 13 21.1963 0.0000 . 1 . . . . . 19 LEU CD2 . 52725 1 41 . 1 . 1 20 20 MET HE1 H 1 1.9545 0.0000 . 1 . . . . . 20 MET HE1 . 52725 1 42 . 1 . 1 20 20 MET HE2 H 1 1.9545 0.0000 . 1 . . . . . 20 MET HE1 . 52725 1 43 . 1 . 1 20 20 MET HE3 H 1 1.9545 0.0000 . 1 . . . . . 20 MET HE1 . 52725 1 44 . 1 . 1 20 20 MET CE C 13 17.4966 0.0000 . 1 . . . . . 20 MET CE . 52725 1 45 . 1 . 1 21 21 ILE HD11 H 1 0.7728 0.0000 . 1 . . . . . 21 ILE HD11 . 52725 1 46 . 1 . 1 21 21 ILE HD12 H 1 0.7728 0.0000 . 1 . . . . . 21 ILE HD11 . 52725 1 47 . 1 . 1 21 21 ILE HD13 H 1 0.7728 0.0000 . 1 . . . . . 21 ILE HD11 . 52725 1 48 . 1 . 1 21 21 ILE CD1 C 13 13.7376 0.0000 . 1 . . . . . 21 ILE CD1 . 52725 1 49 . 1 . 1 24 24 LEU HD11 H 1 0.9024 0.0000 . 1 . . . . . 24 LEU HD11 . 52725 1 50 . 1 . 1 24 24 LEU HD12 H 1 0.9024 0.0000 . 1 . . . . . 24 LEU HD11 . 52725 1 51 . 1 . 1 24 24 LEU HD13 H 1 0.9024 0.0000 . 1 . . . . . 24 LEU HD11 . 52725 1 52 . 1 . 1 24 24 LEU HD21 H 1 0.9028 0.0000 . 1 . . . . . 24 LEU HD21 . 52725 1 53 . 1 . 1 24 24 LEU HD22 H 1 0.9028 0.0000 . 1 . . . . . 24 LEU HD21 . 52725 1 54 . 1 . 1 24 24 LEU HD23 H 1 0.9028 0.0000 . 1 . . . . . 24 LEU HD21 . 52725 1 55 . 1 . 1 24 24 LEU CD1 C 13 25.9708 0.0000 . 1 . . . . . 24 LEU CD1 . 52725 1 56 . 1 . 1 24 24 LEU CD2 C 13 23.1935 0.0000 . 1 . . . . . 24 LEU CD2 . 52725 1 57 . 1 . 1 30 30 ILE HD11 H 1 0.8439 0.0000 . 1 . . . . . 30 ILE HD11 . 52725 1 58 . 1 . 1 30 30 ILE HD12 H 1 0.8439 0.0000 . 1 . . . . . 30 ILE HD11 . 52725 1 59 . 1 . 1 30 30 ILE HD13 H 1 0.8439 0.0000 . 1 . . . . . 30 ILE HD11 . 52725 1 60 . 1 . 1 30 30 ILE CD1 C 13 15.4231 0.0000 . 1 . . . . . 30 ILE CD1 . 52725 1 61 . 1 . 1 32 32 LEU HD11 H 1 0.5782 0.0000 . 1 . . . . . 32 LEU HD11 . 52725 1 62 . 1 . 1 32 32 LEU HD12 H 1 0.5782 0.0000 . 1 . . . . . 32 LEU HD11 . 52725 1 63 . 1 . 1 32 32 LEU HD13 H 1 0.5782 0.0000 . 1 . . . . . 32 LEU HD11 . 52725 1 64 . 1 . 1 32 32 LEU HD21 H 1 0.7879 0.0000 . 1 . . . . . 32 LEU HD21 . 52725 1 65 . 1 . 1 32 32 LEU HD22 H 1 0.7879 0.0000 . 1 . . . . . 32 LEU HD21 . 52725 1 66 . 1 . 1 32 32 LEU HD23 H 1 0.7879 0.0000 . 1 . . . . . 32 LEU HD21 . 52725 1 67 . 1 . 1 32 32 LEU CD1 C 13 24.0823 0.0000 . 1 . . . . . 32 LEU CD1 . 52725 1 68 . 1 . 1 32 32 LEU CD2 C 13 25.9088 0.0000 . 1 . . . . . 32 LEU CD2 . 52725 1 69 . 1 . 1 35 35 LEU HD11 H 1 0.8857 0.0000 . 1 . . . . . 35 LEU HD11 . 52725 1 70 . 1 . 1 35 35 LEU HD12 H 1 0.8857 0.0000 . 1 . . . . . 35 LEU HD11 . 52725 1 71 . 1 . 1 35 35 LEU HD13 H 1 0.8857 0.0000 . 1 . . . . . 35 LEU HD11 . 52725 1 72 . 1 . 1 35 35 LEU HD21 H 1 0.8076 0.0000 . 1 . . . . . 35 LEU HD21 . 52725 1 73 . 1 . 1 35 35 LEU HD22 H 1 0.8076 0.0000 . 1 . . . . . 35 LEU HD21 . 52725 1 74 . 1 . 1 35 35 LEU HD23 H 1 0.8076 0.0000 . 1 . . . . . 35 LEU HD21 . 52725 1 75 . 1 . 1 35 35 LEU CD1 C 13 26.5021 0.0000 . 1 . . . . . 35 LEU CD1 . 52725 1 76 . 1 . 1 35 35 LEU CD2 C 13 23.7541 0.0000 . 1 . . . . . 35 LEU CD2 . 52725 1 77 . 1 . 1 36 36 ILE HD11 H 1 0.6894 0.0000 . 1 . . . . . 36 ILE HD11 . 52725 1 78 . 1 . 1 36 36 ILE HD12 H 1 0.6894 0.0000 . 1 . . . . . 36 ILE HD11 . 52725 1 79 . 1 . 1 36 36 ILE HD13 H 1 0.6894 0.0000 . 1 . . . . . 36 ILE HD11 . 52725 1 80 . 1 . 1 36 36 ILE CD1 C 13 12.4191 0.0000 . 1 . . . . . 36 ILE CD1 . 52725 1 81 . 1 . 1 39 39 ALA HB1 H 1 1.4828 0.0000 . 1 . . . . . 39 ALA HB1 . 52725 1 82 . 1 . 1 39 39 ALA HB2 H 1 1.4828 0.0000 . 1 . . . . . 39 ALA HB1 . 52725 1 83 . 1 . 1 39 39 ALA HB3 H 1 1.4828 0.0000 . 1 . . . . . 39 ALA HB1 . 52725 1 84 . 1 . 1 39 39 ALA CB C 13 18.9069 0.0000 . 1 . . . . . 39 ALA CB . 52725 1 85 . 1 . 1 42 42 ALA HB1 H 1 1.4654 0.0000 . 1 . . . . . 42 ALA HB1 . 52725 1 86 . 1 . 1 42 42 ALA HB2 H 1 1.4654 0.0000 . 1 . . . . . 42 ALA HB1 . 52725 1 87 . 1 . 1 42 42 ALA HB3 H 1 1.4654 0.0000 . 1 . . . . . 42 ALA HB1 . 52725 1 88 . 1 . 1 42 42 ALA CB C 13 19.6669 0.0000 . 1 . . . . . 42 ALA CB . 52725 1 89 . 1 . 1 43 43 ALA HB1 H 1 1.6113 0.0000 . 1 . . . . . 43 ALA HB1 . 52725 1 90 . 1 . 1 43 43 ALA HB2 H 1 1.6113 0.0000 . 1 . . . . . 43 ALA HB1 . 52725 1 91 . 1 . 1 43 43 ALA HB3 H 1 1.6113 0.0000 . 1 . . . . . 43 ALA HB1 . 52725 1 92 . 1 . 1 43 43 ALA CB C 13 19.1110 0.0000 . 1 . . . . . 43 ALA CB . 52725 1 93 . 1 . 1 46 46 LEU HD11 H 1 0.9529 0.0000 . 1 . . . . . 46 LEU HD11 . 52725 1 94 . 1 . 1 46 46 LEU HD12 H 1 0.9529 0.0000 . 1 . . . . . 46 LEU HD11 . 52725 1 95 . 1 . 1 46 46 LEU HD13 H 1 0.9529 0.0000 . 1 . . . . . 46 LEU HD11 . 52725 1 96 . 1 . 1 46 46 LEU HD21 H 1 0.5692 0.0000 . 1 . . . . . 46 LEU HD21 . 52725 1 97 . 1 . 1 46 46 LEU HD22 H 1 0.5692 0.0000 . 1 . . . . . 46 LEU HD21 . 52725 1 98 . 1 . 1 46 46 LEU HD23 H 1 0.5692 0.0000 . 1 . . . . . 46 LEU HD21 . 52725 1 99 . 1 . 1 46 46 LEU CD1 C 13 28.0119 0.0000 . 1 . . . . . 46 LEU CD1 . 52725 1 100 . 1 . 1 46 46 LEU CD2 C 13 23.5214 0.0000 . 1 . . . . . 46 LEU CD2 . 52725 1 101 . 1 . 1 50 50 ALA HB1 H 1 0.8206 0.0000 . 1 . . . . . 50 ALA HB1 . 52725 1 102 . 1 . 1 50 50 ALA HB2 H 1 0.8206 0.0000 . 1 . . . . . 50 ALA HB1 . 52725 1 103 . 1 . 1 50 50 ALA HB3 H 1 0.8206 0.0000 . 1 . . . . . 50 ALA HB1 . 52725 1 104 . 1 . 1 50 50 ALA CB C 13 18.3401 0.0000 . 1 . . . . . 50 ALA CB . 52725 1 105 . 1 . 1 51 51 LEU HD11 H 1 0.8648 0.0000 . 1 . . . . . 51 LEU HD11 . 52725 1 106 . 1 . 1 51 51 LEU HD12 H 1 0.8648 0.0000 . 1 . . . . . 51 LEU HD11 . 52725 1 107 . 1 . 1 51 51 LEU HD13 H 1 0.8648 0.0000 . 1 . . . . . 51 LEU HD11 . 52725 1 108 . 1 . 1 51 51 LEU HD21 H 1 0.8945 0.0000 . 1 . . . . . 51 LEU HD21 . 52725 1 109 . 1 . 1 51 51 LEU HD22 H 1 0.8945 0.0000 . 1 . . . . . 51 LEU HD21 . 52725 1 110 . 1 . 1 51 51 LEU HD23 H 1 0.8945 0.0000 . 1 . . . . . 51 LEU HD21 . 52725 1 111 . 1 . 1 51 51 LEU CD1 C 13 22.7106 0.0000 . 1 . . . . . 51 LEU CD1 . 52725 1 112 . 1 . 1 51 51 LEU CD2 C 13 25.1295 0.0000 . 1 . . . . . 51 LEU CD2 . 52725 1 113 . 1 . 1 56 56 LEU HD11 H 1 0.6743 0.0000 . 1 . . . . . 56 LEU HD11 . 52725 1 114 . 1 . 1 56 56 LEU HD12 H 1 0.6743 0.0000 . 1 . . . . . 56 LEU HD11 . 52725 1 115 . 1 . 1 56 56 LEU HD13 H 1 0.6743 0.0000 . 1 . . . . . 56 LEU HD11 . 52725 1 116 . 1 . 1 56 56 LEU HD21 H 1 0.6318 0.0000 . 1 . . . . . 56 LEU HD21 . 52725 1 117 . 1 . 1 56 56 LEU HD22 H 1 0.6318 0.0000 . 1 . . . . . 56 LEU HD21 . 52725 1 118 . 1 . 1 56 56 LEU HD23 H 1 0.6318 0.0000 . 1 . . . . . 56 LEU HD21 . 52725 1 119 . 1 . 1 56 56 LEU CD1 C 13 25.8755 0.0000 . 1 . . . . . 56 LEU CD1 . 52725 1 120 . 1 . 1 56 56 LEU CD2 C 13 21.5392 0.0000 . 1 . . . . . 56 LEU CD2 . 52725 1 121 . 1 . 1 63 63 LEU HD11 H 1 1.0554 0.0000 . 1 . . . . . 63 LEU HD11 . 52725 1 122 . 1 . 1 63 63 LEU HD12 H 1 1.0554 0.0000 . 1 . . . . . 63 LEU HD11 . 52725 1 123 . 1 . 1 63 63 LEU HD13 H 1 1.0554 0.0000 . 1 . . . . . 63 LEU HD11 . 52725 1 124 . 1 . 1 63 63 LEU HD21 H 1 0.7454 0.0000 . 1 . . . . . 63 LEU HD21 . 52725 1 125 . 1 . 1 63 63 LEU HD22 H 1 0.7454 0.0000 . 1 . . . . . 63 LEU HD21 . 52725 1 126 . 1 . 1 63 63 LEU HD23 H 1 0.7454 0.0000 . 1 . . . . . 63 LEU HD21 . 52725 1 127 . 1 . 1 63 63 LEU CD1 C 13 27.2839 0.0000 . 1 . . . . . 63 LEU CD1 . 52725 1 128 . 1 . 1 63 63 LEU CD2 C 13 22.1429 0.0000 . 1 . . . . . 63 LEU CD2 . 52725 1 129 . 1 . 1 65 65 VAL HG11 H 1 0.9073 0.0000 . 1 . . . . . 65 VAL HG11 . 52725 1 130 . 1 . 1 65 65 VAL HG12 H 1 0.9073 0.0000 . 1 . . . . . 65 VAL HG11 . 52725 1 131 . 1 . 1 65 65 VAL HG13 H 1 0.9073 0.0000 . 1 . . . . . 65 VAL HG11 . 52725 1 132 . 1 . 1 65 65 VAL HG21 H 1 0.8103 0.0000 . 1 . . . . . 65 VAL HG21 . 52725 1 133 . 1 . 1 65 65 VAL HG22 H 1 0.8103 0.0000 . 1 . . . . . 65 VAL HG21 . 52725 1 134 . 1 . 1 65 65 VAL HG23 H 1 0.8103 0.0000 . 1 . . . . . 65 VAL HG21 . 52725 1 135 . 1 . 1 65 65 VAL CG1 C 13 21.7595 0.0000 . 1 . . . . . 65 VAL CG1 . 52725 1 136 . 1 . 1 65 65 VAL CG2 C 13 23.3158 0.0000 . 1 . . . . . 65 VAL CG2 . 52725 1 137 . 1 . 1 67 67 VAL HG11 H 1 1.0484 0.0000 . 1 . . . . . 67 VAL HG11 . 52725 1 138 . 1 . 1 67 67 VAL HG12 H 1 1.0484 0.0000 . 1 . . . . . 67 VAL HG11 . 52725 1 139 . 1 . 1 67 67 VAL HG13 H 1 1.0484 0.0000 . 1 . . . . . 67 VAL HG11 . 52725 1 140 . 1 . 1 67 67 VAL HG21 H 1 0.6875 0.0000 . 1 . . . . . 67 VAL HG21 . 52725 1 141 . 1 . 1 67 67 VAL HG22 H 1 0.6875 0.0000 . 1 . . . . . 67 VAL HG21 . 52725 1 142 . 1 . 1 67 67 VAL HG23 H 1 0.6875 0.0000 . 1 . . . . . 67 VAL HG21 . 52725 1 143 . 1 . 1 67 67 VAL CG1 C 13 21.5821 0.0000 . 1 . . . . . 67 VAL CG1 . 52725 1 144 . 1 . 1 67 67 VAL CG2 C 13 20.5869 0.0000 . 1 . . . . . 67 VAL CG2 . 52725 1 145 . 1 . 1 75 75 THR HG21 H 1 0.9212 0.0000 . 1 . . . . . 75 THR HG21 . 52725 1 146 . 1 . 1 75 75 THR HG22 H 1 0.9212 0.0000 . 1 . . . . . 75 THR HG21 . 52725 1 147 . 1 . 1 75 75 THR HG23 H 1 0.9212 0.0000 . 1 . . . . . 75 THR HG21 . 52725 1 148 . 1 . 1 75 75 THR CG2 C 13 21.4936 0.0000 . 1 . . . . . 75 THR CG2 . 52725 1 149 . 1 . 1 76 76 LEU HD11 H 1 1.0310 0.0000 . 1 . . . . . 76 LEU HD11 . 52725 1 150 . 1 . 1 76 76 LEU HD12 H 1 1.0310 0.0000 . 1 . . . . . 76 LEU HD11 . 52725 1 151 . 1 . 1 76 76 LEU HD13 H 1 1.0310 0.0000 . 1 . . . . . 76 LEU HD11 . 52725 1 152 . 1 . 1 76 76 LEU HD21 H 1 1.0822 0.0000 . 1 . . . . . 76 LEU HD21 . 52725 1 153 . 1 . 1 76 76 LEU HD22 H 1 1.0822 0.0000 . 1 . . . . . 76 LEU HD21 . 52725 1 154 . 1 . 1 76 76 LEU HD23 H 1 1.0822 0.0000 . 1 . . . . . 76 LEU HD21 . 52725 1 155 . 1 . 1 76 76 LEU CD1 C 13 26.5903 0.0000 . 1 . . . . . 76 LEU CD1 . 52725 1 156 . 1 . 1 76 76 LEU CD2 C 13 26.0300 0.0000 . 1 . . . . . 76 LEU CD2 . 52725 1 157 . 1 . 1 77 77 THR HG21 H 1 1.1737 0.0000 . 1 . . . . . 77 THR HG21 . 52725 1 158 . 1 . 1 77 77 THR HG22 H 1 1.1737 0.0000 . 1 . . . . . 77 THR HG21 . 52725 1 159 . 1 . 1 77 77 THR HG23 H 1 1.1737 0.0000 . 1 . . . . . 77 THR HG21 . 52725 1 160 . 1 . 1 77 77 THR CG2 C 13 20.3757 0.0000 . 1 . . . . . 77 THR CG2 . 52725 1 161 . 1 . 1 78 78 ILE HD11 H 1 0.7687 0.0000 . 1 . . . . . 78 ILE HD11 . 52725 1 162 . 1 . 1 78 78 ILE HD12 H 1 0.7687 0.0000 . 1 . . . . . 78 ILE HD11 . 52725 1 163 . 1 . 1 78 78 ILE HD13 H 1 0.7687 0.0000 . 1 . . . . . 78 ILE HD11 . 52725 1 164 . 1 . 1 78 78 ILE CD1 C 13 14.2631 0.0000 . 1 . . . . . 78 ILE CD1 . 52725 1 165 . 1 . 1 83 83 VAL HG11 H 1 10.7199 0.0000 . 1 . . . . . 83 VAL HG11 . 52725 1 166 . 1 . 1 83 83 VAL HG12 H 1 10.7199 0.0000 . 1 . . . . . 83 VAL HG11 . 52725 1 167 . 1 . 1 83 83 VAL HG13 H 1 10.7199 0.0000 . 1 . . . . . 83 VAL HG11 . 52725 1 168 . 1 . 1 83 83 VAL HG21 H 1 1.2028 0.0000 . 1 . . . . . 83 VAL HG21 . 52725 1 169 . 1 . 1 83 83 VAL HG22 H 1 1.2028 0.0000 . 1 . . . . . 83 VAL HG21 . 52725 1 170 . 1 . 1 83 83 VAL HG23 H 1 1.2028 0.0000 . 1 . . . . . 83 VAL HG21 . 52725 1 171 . 1 . 1 83 83 VAL CG1 C 13 22.0936 0.0000 . 1 . . . . . 83 VAL CG1 . 52725 1 172 . 1 . 1 83 83 VAL CG2 C 13 20.2906 0.0000 . 1 . . . . . 83 VAL CG2 . 52725 1 173 . 1 . 1 85 85 MET HE1 H 1 0.6912 0.0000 . 1 . . . . . 85 MET HE1 . 52725 1 174 . 1 . 1 85 85 MET HE2 H 1 0.6912 0.0000 . 1 . . . . . 85 MET HE1 . 52725 1 175 . 1 . 1 85 85 MET HE3 H 1 0.6912 0.0000 . 1 . . . . . 85 MET HE1 . 52725 1 176 . 1 . 1 85 85 MET CE C 13 16.2469 0.0000 . 1 . . . . . 85 MET CE . 52725 1 177 . 1 . 1 86 86 THR HG21 H 1 1.0486 0.0000 . 1 . . . . . 86 THR HG21 . 52725 1 178 . 1 . 1 86 86 THR HG22 H 1 1.0486 0.0000 . 1 . . . . . 86 THR HG21 . 52725 1 179 . 1 . 1 86 86 THR HG23 H 1 1.0486 0.0000 . 1 . . . . . 86 THR HG21 . 52725 1 180 . 1 . 1 86 86 THR CG2 C 13 21.1561 0.0000 . 1 . . . . . 86 THR CG2 . 52725 1 181 . 1 . 1 90 90 VAL HG11 H 1 0.7304 0.0000 . 1 . . . . . 90 VAL HG11 . 52725 1 182 . 1 . 1 90 90 VAL HG12 H 1 0.7304 0.0000 . 1 . . . . . 90 VAL HG11 . 52725 1 183 . 1 . 1 90 90 VAL HG13 H 1 0.7304 0.0000 . 1 . . . . . 90 VAL HG11 . 52725 1 184 . 1 . 1 90 90 VAL HG21 H 1 0.7199 0.0000 . 1 . . . . . 90 VAL HG21 . 52725 1 185 . 1 . 1 90 90 VAL HG22 H 1 0.7199 0.0000 . 1 . . . . . 90 VAL HG21 . 52725 1 186 . 1 . 1 90 90 VAL HG23 H 1 0.7199 0.0000 . 1 . . . . . 90 VAL HG21 . 52725 1 187 . 1 . 1 90 90 VAL CG1 C 13 22.6274 0.0000 . 1 . . . . . 90 VAL CG1 . 52725 1 188 . 1 . 1 90 90 VAL CG2 C 13 24.6915 0.0000 . 1 . . . . . 90 VAL CG2 . 52725 1 189 . 1 . 1 91 91 ILE HD11 H 1 0.9570 0.0000 . 1 . . . . . 91 ILE HD11 . 52725 1 190 . 1 . 1 91 91 ILE HD12 H 1 0.9570 0.0000 . 1 . . . . . 91 ILE HD11 . 52725 1 191 . 1 . 1 91 91 ILE HD13 H 1 0.9570 0.0000 . 1 . . . . . 91 ILE HD11 . 52725 1 192 . 1 . 1 91 91 ILE CD1 C 13 12.9801 0.0000 . 1 . . . . . 91 ILE CD1 . 52725 1 193 . 1 . 1 94 94 LEU HD11 H 1 -0.7331 0.0000 . 1 . . . . . 94 LEU HD11 . 52725 1 194 . 1 . 1 94 94 LEU HD12 H 1 -0.7331 0.0000 . 1 . . . . . 94 LEU HD11 . 52725 1 195 . 1 . 1 94 94 LEU HD13 H 1 -0.7331 0.0000 . 1 . . . . . 94 LEU HD11 . 52725 1 196 . 1 . 1 94 94 LEU HD21 H 1 -0.8784 0.0000 . 1 . . . . . 94 LEU HD21 . 52725 1 197 . 1 . 1 94 94 LEU HD22 H 1 -0.8784 0.0000 . 1 . . . . . 94 LEU HD21 . 52725 1 198 . 1 . 1 94 94 LEU HD23 H 1 -0.8784 0.0000 . 1 . . . . . 94 LEU HD21 . 52725 1 199 . 1 . 1 94 94 LEU CD1 C 13 23.6051 0.0000 . 1 . . . . . 94 LEU CD1 . 52725 1 200 . 1 . 1 94 94 LEU CD2 C 13 19.4627 0.0000 . 1 . . . . . 94 LEU CD2 . 52725 1 201 . 1 . 1 97 97 ILE HD11 H 1 0.6544 0.0000 . 1 . . . . . 97 ILE HD11 . 52725 1 202 . 1 . 1 97 97 ILE HD12 H 1 0.6544 0.0000 . 1 . . . . . 97 ILE HD11 . 52725 1 203 . 1 . 1 97 97 ILE HD13 H 1 0.6544 0.0000 . 1 . . . . . 97 ILE HD11 . 52725 1 204 . 1 . 1 97 97 ILE CD1 C 13 13.5931 0.0000 . 1 . . . . . 97 ILE CD1 . 52725 1 205 . 1 . 1 98 98 ALA HB1 H 1 1.5011 0.0000 . 1 . . . . . 98 ALA HB1 . 52725 1 206 . 1 . 1 98 98 ALA HB2 H 1 1.5011 0.0000 . 1 . . . . . 98 ALA HB1 . 52725 1 207 . 1 . 1 98 98 ALA HB3 H 1 1.5011 0.0000 . 1 . . . . . 98 ALA HB1 . 52725 1 208 . 1 . 1 98 98 ALA CB C 13 19.3253 0.0000 . 1 . . . . . 98 ALA CB . 52725 1 209 . 1 . 1 102 102 THR HG21 H 1 1.2641 0.0000 . 1 . . . . . 102 THR HG21 . 52725 1 210 . 1 . 1 102 102 THR HG22 H 1 1.2641 0.0000 . 1 . . . . . 102 THR HG21 . 52725 1 211 . 1 . 1 102 102 THR HG23 H 1 1.2641 0.0000 . 1 . . . . . 102 THR HG21 . 52725 1 212 . 1 . 1 102 102 THR CG2 C 13 22.2494 0.0000 . 1 . . . . . 102 THR CG2 . 52725 1 213 . 1 . 1 106 106 LEU HD11 H 1 0.8033 0.0000 . 1 . . . . . 106 LEU HD11 . 52725 1 214 . 1 . 1 106 106 LEU HD12 H 1 0.8033 0.0000 . 1 . . . . . 106 LEU HD11 . 52725 1 215 . 1 . 1 106 106 LEU HD13 H 1 0.8033 0.0000 . 1 . . . . . 106 LEU HD11 . 52725 1 216 . 1 . 1 106 106 LEU HD21 H 1 0.7505 0.0000 . 1 . . . . . 106 LEU HD21 . 52725 1 217 . 1 . 1 106 106 LEU HD22 H 1 0.7505 0.0000 . 1 . . . . . 106 LEU HD21 . 52725 1 218 . 1 . 1 106 106 LEU HD23 H 1 0.7505 0.0000 . 1 . . . . . 106 LEU HD21 . 52725 1 219 . 1 . 1 106 106 LEU CD1 C 13 26.7123 0.0000 . 1 . . . . . 106 LEU CD1 . 52725 1 220 . 1 . 1 106 106 LEU CD2 C 13 22.9537 0.0000 . 1 . . . . . 106 LEU CD2 . 52725 1 221 . 1 . 1 109 109 LEU HD11 H 1 0.5590 0.0000 . 1 . . . . . 109 LEU HD11 . 52725 1 222 . 1 . 1 109 109 LEU HD12 H 1 0.5590 0.0000 . 1 . . . . . 109 LEU HD11 . 52725 1 223 . 1 . 1 109 109 LEU HD13 H 1 0.5590 0.0000 . 1 . . . . . 109 LEU HD11 . 52725 1 224 . 1 . 1 109 109 LEU HD21 H 1 0.4946 0.0000 . 1 . . . . . 109 LEU HD21 . 52725 1 225 . 1 . 1 109 109 LEU HD22 H 1 0.4946 0.0000 . 1 . . . . . 109 LEU HD21 . 52725 1 226 . 1 . 1 109 109 LEU HD23 H 1 0.4946 0.0000 . 1 . . . . . 109 LEU HD21 . 52725 1 227 . 1 . 1 109 109 LEU CD1 C 13 25.9167 0.0000 . 1 . . . . . 109 LEU CD1 . 52725 1 228 . 1 . 1 109 109 LEU CD2 C 13 22.0598 0.0000 . 1 . . . . . 109 LEU CD2 . 52725 1 229 . 1 . 1 114 114 ALA HB1 H 1 1.4360 0.0000 . 1 . . . . . 114 ALA HB1 . 52725 1 230 . 1 . 1 114 114 ALA HB2 H 1 1.4360 0.0000 . 1 . . . . . 114 ALA HB1 . 52725 1 231 . 1 . 1 114 114 ALA HB3 H 1 1.4360 0.0000 . 1 . . . . . 114 ALA HB1 . 52725 1 232 . 1 . 1 114 114 ALA CB C 13 18.4630 0.0000 . 1 . . . . . 114 ALA CB . 52725 1 233 . 1 . 1 119 119 LEU HD11 H 1 0.9443 0.0000 . 1 . . . . . 119 LEU HD11 . 52725 1 234 . 1 . 1 119 119 LEU HD12 H 1 0.9443 0.0000 . 1 . . . . . 119 LEU HD11 . 52725 1 235 . 1 . 1 119 119 LEU HD13 H 1 0.9443 0.0000 . 1 . . . . . 119 LEU HD11 . 52725 1 236 . 1 . 1 119 119 LEU HD21 H 1 0.8978 0.0000 . 1 . . . . . 119 LEU HD21 . 52725 1 237 . 1 . 1 119 119 LEU HD22 H 1 0.8978 0.0000 . 1 . . . . . 119 LEU HD21 . 52725 1 238 . 1 . 1 119 119 LEU HD23 H 1 0.8978 0.0000 . 1 . . . . . 119 LEU HD21 . 52725 1 239 . 1 . 1 119 119 LEU CD1 C 13 25.1254 0.0000 . 1 . . . . . 119 LEU CD1 . 52725 1 240 . 1 . 1 119 119 LEU CD2 C 13 23.2921 0.0000 . 1 . . . . . 119 LEU CD2 . 52725 1 241 . 1 . 1 120 120 ILE HD11 H 1 1.0032 0.0000 . 1 . . . . . 120 ILE HD11 . 52725 1 242 . 1 . 1 120 120 ILE HD12 H 1 1.0032 0.0000 . 1 . . . . . 120 ILE HD11 . 52725 1 243 . 1 . 1 120 120 ILE HD13 H 1 1.0032 0.0000 . 1 . . . . . 120 ILE HD11 . 52725 1 244 . 1 . 1 120 120 ILE CD1 C 13 15.0780 0.0000 . 1 . . . . . 120 ILE CD1 . 52725 1 245 . 1 . 1 125 125 VAL HG11 H 1 1.0066 0.0000 . 1 . . . . . 125 VAL HG11 . 52725 1 246 . 1 . 1 125 125 VAL HG12 H 1 1.0066 0.0000 . 1 . . . . . 125 VAL HG11 . 52725 1 247 . 1 . 1 125 125 VAL HG13 H 1 1.0066 0.0000 . 1 . . . . . 125 VAL HG11 . 52725 1 248 . 1 . 1 125 125 VAL HG21 H 1 0.9777 0.0000 . 1 . . . . . 125 VAL HG21 . 52725 1 249 . 1 . 1 125 125 VAL HG22 H 1 0.9777 0.0000 . 1 . . . . . 125 VAL HG21 . 52725 1 250 . 1 . 1 125 125 VAL HG23 H 1 0.9777 0.0000 . 1 . . . . . 125 VAL HG21 . 52725 1 251 . 1 . 1 125 125 VAL CG1 C 13 22.0641 0.0000 . 1 . . . . . 125 VAL CG1 . 52725 1 252 . 1 . 1 125 125 VAL CG2 C 13 20.4655 0.0000 . 1 . . . . . 125 VAL CG2 . 52725 1 253 . 1 . 1 130 130 ALA HB1 H 1 0.7790 0.0000 . 1 . . . . . 130 ALA HB1 . 52725 1 254 . 1 . 1 130 130 ALA HB2 H 1 0.7790 0.0000 . 1 . . . . . 130 ALA HB1 . 52725 1 255 . 1 . 1 130 130 ALA HB3 H 1 0.7790 0.0000 . 1 . . . . . 130 ALA HB1 . 52725 1 256 . 1 . 1 130 130 ALA CB C 13 18.4306 0.0000 . 1 . . . . . 130 ALA CB . 52725 1 257 . 1 . 1 132 132 ILE HD11 H 1 0.8034 0.0000 . 1 . . . . . 132 ILE HD11 . 52725 1 258 . 1 . 1 132 132 ILE HD12 H 1 0.8034 0.0000 . 1 . . . . . 132 ILE HD11 . 52725 1 259 . 1 . 1 132 132 ILE HD13 H 1 0.8034 0.0000 . 1 . . . . . 132 ILE HD11 . 52725 1 260 . 1 . 1 132 132 ILE CD1 C 13 14.1693 0.0000 . 1 . . . . . 132 ILE CD1 . 52725 1 261 . 1 . 1 133 133 VAL HG11 H 1 0.4922 0.0000 . 1 . . . . . 133 VAL HG11 . 52725 1 262 . 1 . 1 133 133 VAL HG12 H 1 0.4922 0.0000 . 1 . . . . . 133 VAL HG11 . 52725 1 263 . 1 . 1 133 133 VAL HG13 H 1 0.4922 0.0000 . 1 . . . . . 133 VAL HG11 . 52725 1 264 . 1 . 1 133 133 VAL HG21 H 1 -0.5597 0.0000 . 1 . . . . . 133 VAL HG21 . 52725 1 265 . 1 . 1 133 133 VAL HG22 H 1 -0.5597 0.0000 . 1 . . . . . 133 VAL HG21 . 52725 1 266 . 1 . 1 133 133 VAL HG23 H 1 -0.5597 0.0000 . 1 . . . . . 133 VAL HG21 . 52725 1 267 . 1 . 1 133 133 VAL CG1 C 13 22.1167 0.0000 . 1 . . . . . 133 VAL CG1 . 52725 1 268 . 1 . 1 133 133 VAL CG2 C 13 15.8852 0.0000 . 1 . . . . . 133 VAL CG2 . 52725 1 269 . 1 . 1 134 134 ALA HB1 H 1 11.3746 0.0000 . 1 . . . . . 134 ALA HB1 . 52725 1 270 . 1 . 1 134 134 ALA HB2 H 1 11.3746 0.0000 . 1 . . . . . 134 ALA HB1 . 52725 1 271 . 1 . 1 134 134 ALA HB3 H 1 11.3746 0.0000 . 1 . . . . . 134 ALA HB1 . 52725 1 272 . 1 . 1 134 134 ALA CB C 13 21.7967 0.0000 . 1 . . . . . 134 ALA CB . 52725 1 273 . 1 . 1 137 137 VAL HG21 H 1 0.3635 0.0000 . 1 . . . . . 137 VAL HG21 . 52725 1 274 . 1 . 1 137 137 VAL HG22 H 1 0.3635 0.0000 . 1 . . . . . 137 VAL HG21 . 52725 1 275 . 1 . 1 137 137 VAL HG23 H 1 0.3635 0.0000 . 1 . . . . . 137 VAL HG21 . 52725 1 276 . 1 . 1 137 137 VAL CG2 C 13 22.2322 0.0000 . 1 . . . . . 137 VAL CG2 . 52725 1 277 . 1 . 1 138 138 THR HG21 H 1 1.2001 0.0000 . 1 . . . . . 138 THR HG21 . 52725 1 278 . 1 . 1 138 138 THR HG22 H 1 1.2001 0.0000 . 1 . . . . . 138 THR HG21 . 52725 1 279 . 1 . 1 138 138 THR HG23 H 1 1.2001 0.0000 . 1 . . . . . 138 THR HG21 . 52725 1 280 . 1 . 1 138 138 THR CG2 C 13 22.6859 0.0000 . 1 . . . . . 138 THR CG2 . 52725 1 281 . 1 . 1 139 139 VAL HG11 H 1 0.4263 0.0000 . 1 . . . . . 139 VAL HG11 . 52725 1 282 . 1 . 1 139 139 VAL HG12 H 1 0.4263 0.0000 . 1 . . . . . 139 VAL HG11 . 52725 1 283 . 1 . 1 139 139 VAL HG13 H 1 0.4263 0.0000 . 1 . . . . . 139 VAL HG11 . 52725 1 284 . 1 . 1 139 139 VAL HG21 H 1 0.8207 0.0000 . 1 . . . . . 139 VAL HG21 . 52725 1 285 . 1 . 1 139 139 VAL HG22 H 1 0.8207 0.0000 . 1 . . . . . 139 VAL HG21 . 52725 1 286 . 1 . 1 139 139 VAL HG23 H 1 0.8207 0.0000 . 1 . . . . . 139 VAL HG21 . 52725 1 287 . 1 . 1 139 139 VAL CG1 C 13 20.3125 0.0000 . 1 . . . . . 139 VAL CG1 . 52725 1 288 . 1 . 1 139 139 VAL CG2 C 13 21.7236 0.0000 . 1 . . . . . 139 VAL CG2 . 52725 1 289 . 1 . 1 141 141 THR HG21 H 1 1.0287 0.0000 . 1 . . . . . 141 THR HG21 . 52725 1 290 . 1 . 1 141 141 THR HG22 H 1 1.0287 0.0000 . 1 . . . . . 141 THR HG21 . 52725 1 291 . 1 . 1 141 141 THR HG23 H 1 1.0287 0.0000 . 1 . . . . . 141 THR HG21 . 52725 1 292 . 1 . 1 141 141 THR CG2 C 13 19.6265 0.0000 . 1 . . . . . 141 THR CG2 . 52725 1 293 . 1 . 1 143 143 ALA HB1 H 1 1.3218 0.0000 . 1 . . . . . 143 ALA HB1 . 52725 1 294 . 1 . 1 143 143 ALA HB2 H 1 1.3218 0.0000 . 1 . . . . . 143 ALA HB1 . 52725 1 295 . 1 . 1 143 143 ALA HB3 H 1 1.3218 0.0000 . 1 . . . . . 143 ALA HB1 . 52725 1 296 . 1 . 1 143 143 ALA CB C 13 19.3544 0.0000 . 1 . . . . . 143 ALA CB . 52725 1 297 . 1 . 1 144 144 ALA HB1 H 1 1.3562 0.0000 . 1 . . . . . 144 ALA HB1 . 52725 1 298 . 1 . 1 144 144 ALA HB2 H 1 1.3562 0.0000 . 1 . . . . . 144 ALA HB1 . 52725 1 299 . 1 . 1 144 144 ALA HB3 H 1 1.3562 0.0000 . 1 . . . . . 144 ALA HB1 . 52725 1 300 . 1 . 1 144 144 ALA CB C 13 19.7156 0.0000 . 1 . . . . . 144 ALA CB . 52725 1 301 . 1 . 1 152 152 VAL HG11 H 1 1.1480 0.0000 . 1 . . . . . 152 VAL HG11 . 52725 1 302 . 1 . 1 152 152 VAL HG12 H 1 1.1480 0.0000 . 1 . . . . . 152 VAL HG11 . 52725 1 303 . 1 . 1 152 152 VAL HG13 H 1 1.1480 0.0000 . 1 . . . . . 152 VAL HG11 . 52725 1 304 . 1 . 1 152 152 VAL HG21 H 1 0.8419 0.0000 . 1 . . . . . 152 VAL HG21 . 52725 1 305 . 1 . 1 152 152 VAL HG22 H 1 0.8419 0.0000 . 1 . . . . . 152 VAL HG21 . 52725 1 306 . 1 . 1 152 152 VAL HG23 H 1 0.8419 0.0000 . 1 . . . . . 152 VAL HG21 . 52725 1 307 . 1 . 1 152 152 VAL CG1 C 13 23.0278 0.0000 . 1 . . . . . 152 VAL CG1 . 52725 1 308 . 1 . 1 152 152 VAL CG2 C 13 20.8291 0.0000 . 1 . . . . . 152 VAL CG2 . 52725 1 309 . 1 . 1 157 157 ALA HB1 H 1 1.5904 0.0000 . 1 . . . . . 157 ALA HB1 . 52725 1 310 . 1 . 1 157 157 ALA HB2 H 1 1.5904 0.0000 . 1 . . . . . 157 ALA HB1 . 52725 1 311 . 1 . 1 157 157 ALA HB3 H 1 1.5904 0.0000 . 1 . . . . . 157 ALA HB1 . 52725 1 312 . 1 . 1 157 157 ALA CB C 13 19.4346 0.0000 . 1 . . . . . 157 ALA CB . 52725 1 313 . 1 . 1 163 163 THR HG21 H 1 1.1718 0.0000 . 1 . . . . . 163 THR HG21 . 52725 1 314 . 1 . 1 163 163 THR HG22 H 1 1.1718 0.0000 . 1 . . . . . 163 THR HG21 . 52725 1 315 . 1 . 1 163 163 THR HG23 H 1 1.1718 0.0000 . 1 . . . . . 163 THR HG21 . 52725 1 316 . 1 . 1 163 163 THR CG2 C 13 20.4009 0.0000 . 1 . . . . . 163 THR CG2 . 52725 1 317 . 1 . 1 164 164 VAL HG11 H 1 1.1660 0.0000 . 1 . . . . . 164 VAL HG11 . 52725 1 318 . 1 . 1 164 164 VAL HG12 H 1 1.1660 0.0000 . 1 . . . . . 164 VAL HG11 . 52725 1 319 . 1 . 1 164 164 VAL HG13 H 1 1.1660 0.0000 . 1 . . . . . 164 VAL HG11 . 52725 1 320 . 1 . 1 164 164 VAL HG21 H 1 1.2165 0.0000 . 1 . . . . . 164 VAL HG21 . 52725 1 321 . 1 . 1 164 164 VAL HG22 H 1 1.2165 0.0000 . 1 . . . . . 164 VAL HG21 . 52725 1 322 . 1 . 1 164 164 VAL HG23 H 1 1.2165 0.0000 . 1 . . . . . 164 VAL HG21 . 52725 1 323 . 1 . 1 164 164 VAL CG1 C 13 20.8193 0.0000 . 1 . . . . . 164 VAL CG1 . 52725 1 324 . 1 . 1 164 164 VAL CG2 C 13 21.4754 0.0000 . 1 . . . . . 164 VAL CG2 . 52725 1 325 . 1 . 1 165 165 ALA HB1 H 1 1.3467 0.0000 . 1 . . . . . 165 ALA HB1 . 52725 1 326 . 1 . 1 165 165 ALA HB2 H 1 1.3467 0.0000 . 1 . . . . . 165 ALA HB1 . 52725 1 327 . 1 . 1 165 165 ALA HB3 H 1 1.3467 0.0000 . 1 . . . . . 165 ALA HB1 . 52725 1 328 . 1 . 1 165 165 ALA CB C 13 23.3486 0.0000 . 1 . . . . . 165 ALA CB . 52725 1 329 . 1 . 1 167 167 ILE HD11 H 1 0.9108 0.0000 . 1 . . . . . 167 ILE HD11 . 52725 1 330 . 1 . 1 167 167 ILE HD12 H 1 0.9108 0.0000 . 1 . . . . . 167 ILE HD11 . 52725 1 331 . 1 . 1 167 167 ILE HD13 H 1 0.9108 0.0000 . 1 . . . . . 167 ILE HD11 . 52725 1 332 . 1 . 1 167 167 ILE CD1 C 13 14.2136 0.0000 . 1 . . . . . 167 ILE CD1 . 52725 1 333 . 1 . 1 174 174 THR HG21 H 1 0.9619 0.0000 . 1 . . . . . 174 THR HG21 . 52725 1 334 . 1 . 1 174 174 THR HG22 H 1 0.9619 0.0000 . 1 . . . . . 174 THR HG21 . 52725 1 335 . 1 . 1 174 174 THR HG23 H 1 0.9619 0.0000 . 1 . . . . . 174 THR HG21 . 52725 1 336 . 1 . 1 174 174 THR CG2 C 13 21.0634 0.0000 . 1 . . . . . 174 THR CG2 . 52725 1 337 . 1 . 1 176 176 ILE HD11 H 1 0.8588 0.0000 . 1 . . . . . 176 ILE HD11 . 52725 1 338 . 1 . 1 176 176 ILE HD12 H 1 0.8588 0.0000 . 1 . . . . . 176 ILE HD11 . 52725 1 339 . 1 . 1 176 176 ILE HD13 H 1 0.8588 0.0000 . 1 . . . . . 176 ILE HD11 . 52725 1 340 . 1 . 1 176 176 ILE CD1 C 13 14.7708 0.0000 . 1 . . . . . 176 ILE CD1 . 52725 1 341 . 1 . 1 177 177 THR HG21 H 1 1.2119 0.0000 . 1 . . . . . 177 THR HG21 . 52725 1 342 . 1 . 1 177 177 THR HG22 H 1 1.2119 0.0000 . 1 . . . . . 177 THR HG21 . 52725 1 343 . 1 . 1 177 177 THR HG23 H 1 1.2119 0.0000 . 1 . . . . . 177 THR HG21 . 52725 1 344 . 1 . 1 177 177 THR CG2 C 13 21.8766 0.0000 . 1 . . . . . 177 THR CG2 . 52725 1 345 . 1 . 1 178 178 LEU HD11 H 1 0.4522 0.0000 . 1 . . . . . 178 LEU HD11 . 52725 1 346 . 1 . 1 178 178 LEU HD12 H 1 0.4522 0.0000 . 1 . . . . . 178 LEU HD11 . 52725 1 347 . 1 . 1 178 178 LEU HD13 H 1 0.4522 0.0000 . 1 . . . . . 178 LEU HD11 . 52725 1 348 . 1 . 1 178 178 LEU HD21 H 1 0.7120 0.0000 . 1 . . . . . 178 LEU HD21 . 52725 1 349 . 1 . 1 178 178 LEU HD22 H 1 0.7120 0.0000 . 1 . . . . . 178 LEU HD21 . 52725 1 350 . 1 . 1 178 178 LEU HD23 H 1 0.7120 0.0000 . 1 . . . . . 178 LEU HD21 . 52725 1 351 . 1 . 1 178 178 LEU CD1 C 13 27.7594 0.0000 . 1 . . . . . 178 LEU CD1 . 52725 1 352 . 1 . 1 178 178 LEU CD2 C 13 25.3992 0.0000 . 1 . . . . . 178 LEU CD2 . 52725 1 353 . 1 . 1 180 180 LEU HD11 H 1 0.7841 0.0000 . 1 . . . . . 180 LEU HD11 . 52725 1 354 . 1 . 1 180 180 LEU HD12 H 1 0.7841 0.0000 . 1 . . . . . 180 LEU HD11 . 52725 1 355 . 1 . 1 180 180 LEU HD13 H 1 0.7841 0.0000 . 1 . . . . . 180 LEU HD11 . 52725 1 356 . 1 . 1 180 180 LEU HD21 H 1 0.6052 0.0000 . 1 . . . . . 180 LEU HD21 . 52725 1 357 . 1 . 1 180 180 LEU HD22 H 1 0.6052 0.0000 . 1 . . . . . 180 LEU HD21 . 52725 1 358 . 1 . 1 180 180 LEU HD23 H 1 0.6052 0.0000 . 1 . . . . . 180 LEU HD21 . 52725 1 359 . 1 . 1 180 180 LEU CD1 C 13 26.4056 0.0000 . 1 . . . . . 180 LEU CD1 . 52725 1 360 . 1 . 1 180 180 LEU CD2 C 13 21.9345 0.0000 . 1 . . . . . 180 LEU CD2 . 52725 1 361 . 1 . 1 188 188 LEU HD11 H 1 0.9268 0.0000 . 1 . . . . . 188 LEU HD11 . 52725 1 362 . 1 . 1 188 188 LEU HD12 H 1 0.9268 0.0000 . 1 . . . . . 188 LEU HD11 . 52725 1 363 . 1 . 1 188 188 LEU HD13 H 1 0.9268 0.0000 . 1 . . . . . 188 LEU HD11 . 52725 1 364 . 1 . 1 188 188 LEU HD21 H 1 0.7991 0.0000 . 1 . . . . . 188 LEU HD21 . 52725 1 365 . 1 . 1 188 188 LEU HD22 H 1 0.7991 0.0000 . 1 . . . . . 188 LEU HD21 . 52725 1 366 . 1 . 1 188 188 LEU HD23 H 1 0.7991 0.0000 . 1 . . . . . 188 LEU HD21 . 52725 1 367 . 1 . 1 188 188 LEU CD1 C 13 26.4144 0.0000 . 1 . . . . . 188 LEU CD1 . 52725 1 368 . 1 . 1 188 188 LEU CD2 C 13 24.1785 0.0000 . 1 . . . . . 188 LEU CD2 . 52725 1 369 . 1 . 1 193 193 VAL HG11 H 1 0.6121 0.0000 . 1 . . . . . 193 VAL HG11 . 52725 1 370 . 1 . 1 193 193 VAL HG12 H 1 0.6121 0.0000 . 1 . . . . . 193 VAL HG11 . 52725 1 371 . 1 . 1 193 193 VAL HG13 H 1 0.6121 0.0000 . 1 . . . . . 193 VAL HG11 . 52725 1 372 . 1 . 1 193 193 VAL HG21 H 1 1.2975 0.0000 . 1 . . . . . 193 VAL HG21 . 52725 1 373 . 1 . 1 193 193 VAL HG22 H 1 1.2975 0.0000 . 1 . . . . . 193 VAL HG21 . 52725 1 374 . 1 . 1 193 193 VAL HG23 H 1 1.2975 0.0000 . 1 . . . . . 193 VAL HG21 . 52725 1 375 . 1 . 1 193 193 VAL CG1 C 13 21.2765 0.0000 . 1 . . . . . 193 VAL CG1 . 52725 1 376 . 1 . 1 193 193 VAL CG2 C 13 24.1347 0.0000 . 1 . . . . . 193 VAL CG2 . 52725 1 377 . 1 . 1 196 196 ILE HD11 H 1 0.9373 0.0000 . 1 . . . . . 196 ILE HD11 . 52725 1 378 . 1 . 1 196 196 ILE HD12 H 1 0.9373 0.0000 . 1 . . . . . 196 ILE HD11 . 52725 1 379 . 1 . 1 196 196 ILE HD13 H 1 0.9373 0.0000 . 1 . . . . . 196 ILE HD11 . 52725 1 380 . 1 . 1 196 196 ILE CD1 C 13 15.0599 0.0000 . 1 . . . . . 196 ILE CD1 . 52725 1 381 . 1 . 1 197 197 ILE HD11 H 1 0.7029 0.0000 . 1 . . . . . 197 ILE HD11 . 52725 1 382 . 1 . 1 197 197 ILE HD12 H 1 0.7029 0.0000 . 1 . . . . . 197 ILE HD11 . 52725 1 383 . 1 . 1 197 197 ILE HD13 H 1 0.7029 0.0000 . 1 . . . . . 197 ILE HD11 . 52725 1 384 . 1 . 1 197 197 ILE CD1 C 13 14.3434 0.0000 . 1 . . . . . 197 ILE CD1 . 52725 1 385 . 1 . 1 204 204 ILE HD11 H 1 0.7265 0.0000 . 1 . . . . . 204 ILE HD11 . 52725 1 386 . 1 . 1 204 204 ILE HD12 H 1 0.7265 0.0000 . 1 . . . . . 204 ILE HD11 . 52725 1 387 . 1 . 1 204 204 ILE HD13 H 1 0.7265 0.0000 . 1 . . . . . 204 ILE HD11 . 52725 1 388 . 1 . 1 204 204 ILE CD1 C 13 12.4690 0.0000 . 1 . . . . . 204 ILE CD1 . 52725 1 389 . 1 . 1 205 205 ALA HB1 H 1 1.3579 0.0000 . 1 . . . . . 205 ALA HB1 . 52725 1 390 . 1 . 1 205 205 ALA HB2 H 1 1.3579 0.0000 . 1 . . . . . 205 ALA HB1 . 52725 1 391 . 1 . 1 205 205 ALA HB3 H 1 1.3579 0.0000 . 1 . . . . . 205 ALA HB1 . 52725 1 392 . 1 . 1 205 205 ALA CB C 13 18.9362 0.0000 . 1 . . . . . 205 ALA CB . 52725 1 393 . 1 . 1 206 206 LEU HD11 H 1 0.6654 0.0000 . 1 . . . . . 206 LEU HD11 . 52725 1 394 . 1 . 1 206 206 LEU HD12 H 1 0.6654 0.0000 . 1 . . . . . 206 LEU HD11 . 52725 1 395 . 1 . 1 206 206 LEU HD13 H 1 0.6654 0.0000 . 1 . . . . . 206 LEU HD11 . 52725 1 396 . 1 . 1 206 206 LEU HD21 H 1 0.6867 0.0000 . 1 . . . . . 206 LEU HD21 . 52725 1 397 . 1 . 1 206 206 LEU HD22 H 1 0.6867 0.0000 . 1 . . . . . 206 LEU HD21 . 52725 1 398 . 1 . 1 206 206 LEU HD23 H 1 0.6867 0.0000 . 1 . . . . . 206 LEU HD21 . 52725 1 399 . 1 . 1 206 206 LEU CD1 C 13 25.2188 0.0000 . 1 . . . . . 206 LEU CD1 . 52725 1 400 . 1 . 1 206 206 LEU CD2 C 13 25.0984 0.0000 . 1 . . . . . 206 LEU CD2 . 52725 1 401 . 1 . 1 208 208 VAL HG11 H 1 0.8204 0.0000 . 1 . . . . . 208 VAL HG11 . 52725 1 402 . 1 . 1 208 208 VAL HG12 H 1 0.8204 0.0000 . 1 . . . . . 208 VAL HG11 . 52725 1 403 . 1 . 1 208 208 VAL HG13 H 1 0.8204 0.0000 . 1 . . . . . 208 VAL HG11 . 52725 1 404 . 1 . 1 208 208 VAL HG21 H 1 0.7209 0.0000 . 1 . . . . . 208 VAL HG21 . 52725 1 405 . 1 . 1 208 208 VAL HG22 H 1 0.7209 0.0000 . 1 . . . . . 208 VAL HG21 . 52725 1 406 . 1 . 1 208 208 VAL HG23 H 1 0.7209 0.0000 . 1 . . . . . 208 VAL HG21 . 52725 1 407 . 1 . 1 208 208 VAL CG1 C 13 20.5390 0.0000 . 1 . . . . . 208 VAL CG1 . 52725 1 408 . 1 . 1 208 208 VAL CG2 C 13 21.4624 0.0000 . 1 . . . . . 208 VAL CG2 . 52725 1 409 . 1 . 1 210 210 ILE HD11 H 1 0.8090 0.0000 . 1 . . . . . 210 ILE HD11 . 52725 1 410 . 1 . 1 210 210 ILE HD12 H 1 0.8090 0.0000 . 1 . . . . . 210 ILE HD11 . 52725 1 411 . 1 . 1 210 210 ILE HD13 H 1 0.8090 0.0000 . 1 . . . . . 210 ILE HD11 . 52725 1 412 . 1 . 1 210 210 ILE CD1 C 13 13.6348 0.0000 . 1 . . . . . 210 ILE CD1 . 52725 1 stop_ save_