data_52724 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52724 _Entry.Title ; The methyl assignment of AMPPNP-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 . . . . 52724 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52724 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 103 52724 '1H chemical shifts' 309 52724 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 . 52724 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' 52724 BMRB 52721 'The methyl assignment of E. coli Hsp90' 52724 BMRB 52722 'The methyl assignment of ADP-bound state of E. coli Hsp90' 52724 BMRB 52723 'The methyl assignment of AMPPNP-bound state of E. coli Hsp90' 52724 BMRB 52725 'The methyl assignment of ADP-bound state of E. coli Hsp90 N domain' 52724 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52724 _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. . . . 52724 1 2 Simin Wang S. . . . 52724 1 3 Shuo Zhao S. . . . 52724 1 4 Chanjuan Wan C. . . . 52724 1 5 Weiya Xu W. . . . 52724 1 6 Chengdong Huang C. . . . 52724 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52724 _Assembly.ID 1 _Assembly.Name 'The AMPPNP-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 . . . 52724 1 2 AMPPNP 2 $entity_ANP . . no native no no . . . 52724 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52724 _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 . 52724 1 2 . LYS . 52724 1 3 . GLY . 52724 1 4 . GLN . 52724 1 5 . GLU . 52724 1 6 . THR . 52724 1 7 . ARG . 52724 1 8 . GLY . 52724 1 9 . PHE . 52724 1 10 . GLN . 52724 1 11 . SER . 52724 1 12 . GLU . 52724 1 13 . VAL . 52724 1 14 . LYS . 52724 1 15 . GLN . 52724 1 16 . LEU . 52724 1 17 . LEU . 52724 1 18 . HIS . 52724 1 19 . LEU . 52724 1 20 . MET . 52724 1 21 . ILE . 52724 1 22 . HIS . 52724 1 23 . SER . 52724 1 24 . LEU . 52724 1 25 . TYR . 52724 1 26 . SER . 52724 1 27 . ASN . 52724 1 28 . LYS . 52724 1 29 . GLU . 52724 1 30 . ILE . 52724 1 31 . PHE . 52724 1 32 . LEU . 52724 1 33 . ARG . 52724 1 34 . GLU . 52724 1 35 . LEU . 52724 1 36 . ILE . 52724 1 37 . SER . 52724 1 38 . ASN . 52724 1 39 . ALA . 52724 1 40 . SER . 52724 1 41 . ASP . 52724 1 42 . ALA . 52724 1 43 . ALA . 52724 1 44 . ASP . 52724 1 45 . LYS . 52724 1 46 . LEU . 52724 1 47 . ARG . 52724 1 48 . PHE . 52724 1 49 . ARG . 52724 1 50 . ALA . 52724 1 51 . LEU . 52724 1 52 . SER . 52724 1 53 . ASN . 52724 1 54 . PRO . 52724 1 55 . ASP . 52724 1 56 . LEU . 52724 1 57 . TYR . 52724 1 58 . GLU . 52724 1 59 . GLY . 52724 1 60 . ASP . 52724 1 61 . GLY . 52724 1 62 . GLU . 52724 1 63 . LEU . 52724 1 64 . ARG . 52724 1 65 . VAL . 52724 1 66 . ARG . 52724 1 67 . VAL . 52724 1 68 . SER . 52724 1 69 . PHE . 52724 1 70 . ASP . 52724 1 71 . LYS . 52724 1 72 . ASP . 52724 1 73 . LYS . 52724 1 74 . ARG . 52724 1 75 . THR . 52724 1 76 . LEU . 52724 1 77 . THR . 52724 1 78 . ILE . 52724 1 79 . SER . 52724 1 80 . ASP . 52724 1 81 . ASN . 52724 1 82 . GLY . 52724 1 83 . VAL . 52724 1 84 . GLY . 52724 1 85 . MET . 52724 1 86 . THR . 52724 1 87 . ARG . 52724 1 88 . ASP . 52724 1 89 . GLU . 52724 1 90 . VAL . 52724 1 91 . ILE . 52724 1 92 . ASP . 52724 1 93 . HIS . 52724 1 94 . LEU . 52724 1 95 . GLY . 52724 1 96 . THR . 52724 1 97 . ILE . 52724 1 98 . ALA . 52724 1 99 . LYS . 52724 1 100 . SER . 52724 1 101 . GLY . 52724 1 102 . THR . 52724 1 103 . LYS . 52724 1 104 . SER . 52724 1 105 . PHE . 52724 1 106 . LEU . 52724 1 107 . GLU . 52724 1 108 . SER . 52724 1 109 . LEU . 52724 1 110 . GLY . 52724 1 111 . SER . 52724 1 112 . ASP . 52724 1 113 . GLN . 52724 1 114 . ALA . 52724 1 115 . LYS . 52724 1 116 . ASP . 52724 1 117 . SER . 52724 1 118 . GLN . 52724 1 119 . LEU . 52724 1 120 . ILE . 52724 1 121 . GLY . 52724 1 122 . GLN . 52724 1 123 . PHE . 52724 1 124 . GLY . 52724 1 125 . VAL . 52724 1 126 . GLY . 52724 1 127 . PHE . 52724 1 128 . TYR . 52724 1 129 . SER . 52724 1 130 . ALA . 52724 1 131 . PHE . 52724 1 132 . ILE . 52724 1 133 . VAL . 52724 1 134 . ALA . 52724 1 135 . ASP . 52724 1 136 . LYS . 52724 1 137 . VAL . 52724 1 138 . THR . 52724 1 139 . VAL . 52724 1 140 . ARG . 52724 1 141 . THR . 52724 1 142 . ARG . 52724 1 143 . ALA . 52724 1 144 . ALA . 52724 1 145 . GLY . 52724 1 146 . GLU . 52724 1 147 . LYS . 52724 1 148 . PRO . 52724 1 149 . GLU . 52724 1 150 . ASN . 52724 1 151 . GLY . 52724 1 152 . VAL . 52724 1 153 . PHE . 52724 1 154 . TRP . 52724 1 155 . GLU . 52724 1 156 . SER . 52724 1 157 . ALA . 52724 1 158 . GLY . 52724 1 159 . GLU . 52724 1 160 . GLY . 52724 1 161 . GLU . 52724 1 162 . TYR . 52724 1 163 . THR . 52724 1 164 . VAL . 52724 1 165 . ALA . 52724 1 166 . ASP . 52724 1 167 . ILE . 52724 1 168 . THR . 52724 1 169 . LYS . 52724 1 170 . GLU . 52724 1 171 . ASP . 52724 1 172 . ARG . 52724 1 173 . GLY . 52724 1 174 . THR . 52724 1 175 . GLU . 52724 1 176 . ILE . 52724 1 177 . THR . 52724 1 178 . LEU . 52724 1 179 . HIS . 52724 1 180 . LEU . 52724 1 181 . ARG . 52724 1 182 . GLU . 52724 1 183 . GLY . 52724 1 184 . GLU . 52724 1 185 . ASP . 52724 1 186 . GLU . 52724 1 187 . PHE . 52724 1 188 . LEU . 52724 1 189 . ASP . 52724 1 190 . ASP . 52724 1 191 . TRP . 52724 1 192 . ARG . 52724 1 193 . VAL . 52724 1 194 . ARG . 52724 1 195 . SER . 52724 1 196 . ILE . 52724 1 197 . ILE . 52724 1 198 . SER . 52724 1 199 . LYS . 52724 1 200 . TYR . 52724 1 201 . SER . 52724 1 202 . ASP . 52724 1 203 . HIS . 52724 1 204 . ILE . 52724 1 205 . ALA . 52724 1 206 . LEU . 52724 1 207 . PRO . 52724 1 208 . VAL . 52724 1 209 . GLU . 52724 1 210 . ILE . 52724 1 211 . GLU . 52724 1 212 . LYS . 52724 1 213 . ARG . 52724 1 214 . GLU . 52724 1 215 . GLU . 52724 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 52724 1 . LYS 2 2 52724 1 . GLY 3 3 52724 1 . GLN 4 4 52724 1 . GLU 5 5 52724 1 . THR 6 6 52724 1 . ARG 7 7 52724 1 . GLY 8 8 52724 1 . PHE 9 9 52724 1 . GLN 10 10 52724 1 . SER 11 11 52724 1 . GLU 12 12 52724 1 . VAL 13 13 52724 1 . LYS 14 14 52724 1 . GLN 15 15 52724 1 . LEU 16 16 52724 1 . LEU 17 17 52724 1 . HIS 18 18 52724 1 . LEU 19 19 52724 1 . MET 20 20 52724 1 . ILE 21 21 52724 1 . HIS 22 22 52724 1 . SER 23 23 52724 1 . LEU 24 24 52724 1 . TYR 25 25 52724 1 . SER 26 26 52724 1 . ASN 27 27 52724 1 . LYS 28 28 52724 1 . GLU 29 29 52724 1 . ILE 30 30 52724 1 . PHE 31 31 52724 1 . LEU 32 32 52724 1 . ARG 33 33 52724 1 . GLU 34 34 52724 1 . LEU 35 35 52724 1 . ILE 36 36 52724 1 . SER 37 37 52724 1 . ASN 38 38 52724 1 . ALA 39 39 52724 1 . SER 40 40 52724 1 . ASP 41 41 52724 1 . ALA 42 42 52724 1 . ALA 43 43 52724 1 . ASP 44 44 52724 1 . LYS 45 45 52724 1 . LEU 46 46 52724 1 . ARG 47 47 52724 1 . PHE 48 48 52724 1 . ARG 49 49 52724 1 . ALA 50 50 52724 1 . LEU 51 51 52724 1 . SER 52 52 52724 1 . ASN 53 53 52724 1 . PRO 54 54 52724 1 . ASP 55 55 52724 1 . LEU 56 56 52724 1 . TYR 57 57 52724 1 . GLU 58 58 52724 1 . GLY 59 59 52724 1 . ASP 60 60 52724 1 . GLY 61 61 52724 1 . GLU 62 62 52724 1 . LEU 63 63 52724 1 . ARG 64 64 52724 1 . VAL 65 65 52724 1 . ARG 66 66 52724 1 . VAL 67 67 52724 1 . SER 68 68 52724 1 . PHE 69 69 52724 1 . ASP 70 70 52724 1 . LYS 71 71 52724 1 . ASP 72 72 52724 1 . LYS 73 73 52724 1 . ARG 74 74 52724 1 . THR 75 75 52724 1 . LEU 76 76 52724 1 . THR 77 77 52724 1 . ILE 78 78 52724 1 . SER 79 79 52724 1 . ASP 80 80 52724 1 . ASN 81 81 52724 1 . GLY 82 82 52724 1 . VAL 83 83 52724 1 . GLY 84 84 52724 1 . MET 85 85 52724 1 . THR 86 86 52724 1 . ARG 87 87 52724 1 . ASP 88 88 52724 1 . GLU 89 89 52724 1 . VAL 90 90 52724 1 . ILE 91 91 52724 1 . ASP 92 92 52724 1 . HIS 93 93 52724 1 . LEU 94 94 52724 1 . GLY 95 95 52724 1 . THR 96 96 52724 1 . ILE 97 97 52724 1 . ALA 98 98 52724 1 . LYS 99 99 52724 1 . SER 100 100 52724 1 . GLY 101 101 52724 1 . THR 102 102 52724 1 . LYS 103 103 52724 1 . SER 104 104 52724 1 . PHE 105 105 52724 1 . LEU 106 106 52724 1 . GLU 107 107 52724 1 . SER 108 108 52724 1 . LEU 109 109 52724 1 . GLY 110 110 52724 1 . SER 111 111 52724 1 . ASP 112 112 52724 1 . GLN 113 113 52724 1 . ALA 114 114 52724 1 . LYS 115 115 52724 1 . ASP 116 116 52724 1 . SER 117 117 52724 1 . GLN 118 118 52724 1 . LEU 119 119 52724 1 . ILE 120 120 52724 1 . GLY 121 121 52724 1 . GLN 122 122 52724 1 . PHE 123 123 52724 1 . GLY 124 124 52724 1 . VAL 125 125 52724 1 . GLY 126 126 52724 1 . PHE 127 127 52724 1 . TYR 128 128 52724 1 . SER 129 129 52724 1 . ALA 130 130 52724 1 . PHE 131 131 52724 1 . ILE 132 132 52724 1 . VAL 133 133 52724 1 . ALA 134 134 52724 1 . ASP 135 135 52724 1 . LYS 136 136 52724 1 . VAL 137 137 52724 1 . THR 138 138 52724 1 . VAL 139 139 52724 1 . ARG 140 140 52724 1 . THR 141 141 52724 1 . ARG 142 142 52724 1 . ALA 143 143 52724 1 . ALA 144 144 52724 1 . GLY 145 145 52724 1 . GLU 146 146 52724 1 . LYS 147 147 52724 1 . PRO 148 148 52724 1 . GLU 149 149 52724 1 . ASN 150 150 52724 1 . GLY 151 151 52724 1 . VAL 152 152 52724 1 . PHE 153 153 52724 1 . TRP 154 154 52724 1 . GLU 155 155 52724 1 . SER 156 156 52724 1 . ALA 157 157 52724 1 . GLY 158 158 52724 1 . GLU 159 159 52724 1 . GLY 160 160 52724 1 . GLU 161 161 52724 1 . TYR 162 162 52724 1 . THR 163 163 52724 1 . VAL 164 164 52724 1 . ALA 165 165 52724 1 . ASP 166 166 52724 1 . ILE 167 167 52724 1 . THR 168 168 52724 1 . LYS 169 169 52724 1 . GLU 170 170 52724 1 . ASP 171 171 52724 1 . ARG 172 172 52724 1 . GLY 173 173 52724 1 . THR 174 174 52724 1 . GLU 175 175 52724 1 . ILE 176 176 52724 1 . THR 177 177 52724 1 . LEU 178 178 52724 1 . HIS 179 179 52724 1 . LEU 180 180 52724 1 . ARG 181 181 52724 1 . GLU 182 182 52724 1 . GLY 183 183 52724 1 . GLU 184 184 52724 1 . ASP 185 185 52724 1 . GLU 186 186 52724 1 . PHE 187 187 52724 1 . LEU 188 188 52724 1 . ASP 189 189 52724 1 . ASP 190 190 52724 1 . TRP 191 191 52724 1 . ARG 192 192 52724 1 . VAL 193 193 52724 1 . ARG 194 194 52724 1 . SER 195 195 52724 1 . ILE 196 196 52724 1 . ILE 197 197 52724 1 . SER 198 198 52724 1 . LYS 199 199 52724 1 . TYR 200 200 52724 1 . SER 201 201 52724 1 . ASP 202 202 52724 1 . HIS 203 203 52724 1 . ILE 204 204 52724 1 . ALA 205 205 52724 1 . LEU 206 206 52724 1 . PRO 207 207 52724 1 . VAL 208 208 52724 1 . GLU 209 209 52724 1 . ILE 210 210 52724 1 . GLU 211 211 52724 1 . LYS 212 212 52724 1 . ARG 213 213 52724 1 . GLU 214 214 52724 1 . GLU 215 215 52724 1 stop_ save_ save_entity_ANP _Entity.Sf_category entity _Entity.Sf_framecode entity_ANP _Entity.Entry_ID 52724 _Entity.ID 2 _Entity.BMRB_code ANP _Entity.Name entity_ANP _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 ANP _Entity.Nonpolymer_comp_label $chem_comp_ANP _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 506.196 _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 'PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER' BMRB 52724 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER' BMRB 52724 2 ANP 'Three letter code' 52724 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 ANP $chem_comp_ANP 52724 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 52724 _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 . . . . . . . . . . . . . 52724 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 52724 _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 . . . 52724 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ANP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ANP _Chem_comp.Entry_ID 52724 _Chem_comp.ID ANP _Chem_comp.Provenance PDB _Chem_comp.Name 'PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ANP _Chem_comp.PDB_code ANP _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 ANP _Chem_comp.Number_atoms_all 48 _Chem_comp.Number_atoms_nh 31 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1 ; _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H17 N6 O12 P3' _Chem_comp.Formula_weight 506.196 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1CDK _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/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1 ; InChI InChI 1.03 52724 ANP Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O SMILES_CANONICAL CACTVS 3.370 52724 ANP Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O SMILES CACTVS 3.370 52724 ANP O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O SMILES ACDLabs 12.01 52724 ANP PVKSNHVPLWYQGJ-KQYNXXCUSA-N InChIKey InChI 1.03 52724 ANP c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N SMILES 'OpenEye OEToolkits' 1.7.0 52724 ANP c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 52724 ANP 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 5'-O-[(S)-hydroxy{[(R)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]adenosine 'SYSTEMATIC NAME' ACDLabs 12.01 52724 ANP ; [[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]amino]phosphonic acid ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 52724 ANP stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID PG PG PG PG . P . . N 0 . . . 1 N N . . . . 19.856 . 1.322 . 30.600 . -6.378 -1.825 0.655 1 . 52724 ANP O1G O1G O1G O1G . O . . N 0 . . . 1 N N . . . . 19.624 . -0.185 . 30.604 . -7.433 -0.828 0.364 2 . 52724 ANP O2G O2G O2G O2G . O . . N 0 . . . 1 N N . . . . 21.237 . 1.803 . 30.942 . -6.838 -2.747 1.893 3 . 52724 ANP O3G O3G O3G O3G . O . . N 0 . . . 1 N N . . . . 19.335 . 1.937 . 29.376 . -6.140 -2.748 -0.642 4 . 52724 ANP PB PB PB PB . P . . N 0 . . . 1 N N . . . . 17.748 . 1.033 . 32.587 . -4.432 -0.054 -0.222 5 . 52724 ANP O1B O1B O1B O1B . O . . N 0 . . . 1 N N . . . . 16.520 . 1.253 . 31.821 . -4.197 -0.888 -1.421 6 . 52724 ANP O2B O2B O2B O2B . O . . N 0 . . . 1 N N . . . . 18.183 . -0.335 . 32.911 . -5.562 1.047 -0.546 7 . 52724 ANP N3B N3B N3B N3B . N . . N 0 . . . 1 N N . . . . 18.994 . 1.872 . 31.872 . -4.948 -1.030 1.048 8 . 52724 ANP PA PA PA PA . P . . N 0 . . . 1 N N . . . . 18.662 . 2.063 . 35.108 . -2.086 1.727 -0.551 9 . 52724 ANP O1A O1A O1A O1A . O . . N 0 . . . 1 N N . . . . 18.607 . 0.981 . 36.114 . -1.948 1.343 -1.974 10 . 52724 ANP O2A O2A O2A O2A . O . . N 0 . . . 1 N N . . . . 19.979 . 2.473 . 34.514 . -2.704 3.210 -0.454 11 . 52724 ANP O3A O3A O3A O3A . O . . N 0 . . . 1 N N . . . . 17.542 . 1.802 . 33.963 . -3.064 0.688 0.193 12 . 52724 ANP O5' O5' O5' O5' . O . . N 0 . . . 1 N N . . . . 18.007 . 3.349 . 35.810 . -0.638 1.701 0.154 13 . 52724 ANP C5' C5' C5' C5' . C . . N 0 . . . 1 N N . . . . 17.758 . 4.536 . 35.042 . 0.482 2.437 -0.341 14 . 52724 ANP C4' C4' C4' C4' . C . . R 0 . . . 1 N N . . . . 18.280 . 5.752 . 35.777 . 1.693 2.189 0.561 15 . 52724 ANP O4' O4' O4' O4' . O . . N 0 . . . 1 N N . . . . 17.664 . 5.878 . 37.083 . 2.107 0.817 0.457 16 . 52724 ANP C3' C3' C3' C3' . C . . S 0 . . . 1 N N . . . . 19.774 . 5.675 . 36.026 . 2.877 3.061 0.099 17 . 52724 ANP O3' O3' O3' O3' . O . . N 0 . . . 1 N N . . . . 20.547 . 6.109 . 34.897 . 3.286 3.944 1.146 18 . 52724 ANP C2' C2' C2' C2' . C . . R 0 . . . 1 N N . . . . 19.959 . 6.561 . 37.230 . 3.998 2.042 -0.218 19 . 52724 ANP O2' O2' O2' O2' . O . . N 0 . . . 1 N N . . . . 20.066 . 7.931 . 36.805 . 5.264 2.516 0.244 20 . 52724 ANP C1' C1' C1' C1' . C . . R 0 . . . 1 N N . . . . 18.654 . 6.387 . 38.006 . 3.545 0.799 0.590 21 . 52724 ANP N9 N9 N9 N9 . N . . N 0 . . . 1 Y N . . . . 18.844 . 5.464 . 39.101 . 4.102 -0.425 0.008 22 . 52724 ANP C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 18.891 . 4.090 . 39.068 . 3.519 -1.201 -0.950 23 . 52724 ANP N7 N7 N7 N7 . N . . N 0 . . . 1 Y N . . . . 19.060 . 3.550 . 40.242 . 4.289 -2.210 -1.233 24 . 52724 ANP C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 19.108 . 4.636 . 41.110 . 5.412 -2.147 -0.477 25 . 52724 ANP C6 C6 C6 C6 . C . . N 0 . . . 1 Y N . . . . 19.198 . 4.724 . 42.505 . 6.566 -2.940 -0.354 26 . 52724 ANP N6 N6 N6 N6 . N . . N 0 . . . 1 N N . . . . 19.258 . 3.640 . 43.295 . 6.727 -4.080 -1.121 27 . 52724 ANP N1 N1 N1 N1 . N . . N 0 . . . 1 Y N . . . . 19.225 . 5.971 . 43.054 . 7.499 -2.568 0.517 28 . 52724 ANP C2 C2 C2 C2 . C . . N 0 . . . 1 Y N . . . . 19.148 . 7.038 . 42.259 . 7.354 -1.482 1.253 29 . 52724 ANP N3 N3 N3 N3 . N . . N 0 . . . 1 Y N . . . . 18.998 . 7.081 . 40.944 . 6.290 -0.710 1.171 30 . 52724 ANP C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 19.001 . 5.813 . 40.424 . 5.308 -0.998 0.324 31 . 52724 ANP HOG2 HOG2 HOG2 HOG2 . H . . N 0 . . . 0 N N . . . . 21.797 . 1.057 . 31.121 . -7.657 -3.236 1.736 32 . 52724 ANP HOG3 HOG3 HOG3 HOG3 . H . . N 0 . . . 0 N N . . . . 18.952 . 1.267 . 28.822 . -5.460 -3.426 -0.524 33 . 52724 ANP HOB2 HOB2 HOB2 HOB2 . H . . N 0 . . . 0 N N . . . . 17.562 . -0.958 . 32.553 . -5.767 1.630 0.198 34 . 52724 ANP HNB1 HNB1 HNB1 HNB1 . H . . N 0 . . . 0 N N . . . . 19.667 . 2.002 . 32.600 . -5.054 -0.494 1.897 35 . 52724 ANP HOA2 HOA2 HOA2 HOA2 . H . . N 0 . . . 0 N N . . . . 20.674 . 1.944 . 34.888 . -2.822 3.528 0.452 36 . 52724 ANP H5'1 H5'1 H5'1 H5'1 . H . . N 0 . . . 0 N N . . . . 18.268 . 4.453 . 34.071 . 0.711 2.111 -1.355 37 . 52724 ANP H5'2 H5'2 H5'2 H5'2 . H . . N 0 . . . 0 N N . . . . 16.675 . 4.645 . 34.884 . 0.244 3.501 -0.346 38 . 52724 ANP H4' H4' H4' H4' . H . . N 0 . . . 1 N N . . . . 18.040 . 6.608 . 35.130 . 1.439 2.422 1.595 39 . 52724 ANP H3' H3' H3' H3' . H . . N 0 . . . 1 N N . . . . 20.128 . 4.647 . 36.191 . 2.609 3.627 -0.793 40 . 52724 ANP HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 N N . . . . 21.472 . 6.042 . 35.102 . 4.028 4.517 0.910 41 . 52724 ANP H2' H2' H2' H2' . H . . N 0 . . . 1 N N . . . . 20.857 . 6.312 . 37.814 . 4.033 1.822 -1.285 42 . 52724 ANP HO2' HO2' HO2' HO2' . H . . N 0 . . . 0 N N . . . . 20.183 . 8.490 . 37.564 . 5.549 3.343 -0.169 43 . 52724 ANP H1' H1' H1' H1' . H . . N 0 . . . 1 N N . . . . 18.325 . 7.347 . 38.431 . 3.835 0.895 1.636 44 . 52724 ANP H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . 18.797 . 3.515 . 38.159 . 2.560 -1.006 -1.406 45 . 52724 ANP HN61 HN61 HN61 HN61 . H . . N 0 . . . 0 N N . . . . 19.319 . 3.927 . 44.251 . 6.040 -4.341 -1.753 46 . 52724 ANP HN62 HN62 HN62 HN62 . H . . N 0 . . . 0 N N . . . . 18.435 . 3.087 . 43.165 . 7.529 -4.619 -1.027 47 . 52724 ANP H2 H2 H2 H2 . H . . N 0 . . . 1 N N . . . . 19.217 . 7.996 . 42.753 . 8.136 -1.216 1.948 48 . 52724 ANP stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB PG O1G N N 1 . 52724 ANP 2 . SING PG O2G N N 2 . 52724 ANP 3 . SING PG O3G N N 3 . 52724 ANP 4 . SING PG N3B N N 4 . 52724 ANP 5 . SING O2G HOG2 N N 5 . 52724 ANP 6 . SING O3G HOG3 N N 6 . 52724 ANP 7 . DOUB PB O1B N N 7 . 52724 ANP 8 . SING PB O2B N N 8 . 52724 ANP 9 . SING PB N3B N N 9 . 52724 ANP 10 . SING PB O3A N N 10 . 52724 ANP 11 . SING O2B HOB2 N N 11 . 52724 ANP 12 . SING N3B HNB1 N N 12 . 52724 ANP 13 . DOUB PA O1A N N 13 . 52724 ANP 14 . SING PA O2A N N 14 . 52724 ANP 15 . SING PA O3A N N 15 . 52724 ANP 16 . SING PA O5' N N 16 . 52724 ANP 17 . SING O2A HOA2 N N 17 . 52724 ANP 18 . SING O5' C5' N N 18 . 52724 ANP 19 . SING C5' C4' N N 19 . 52724 ANP 20 . SING C5' H5'1 N N 20 . 52724 ANP 21 . SING C5' H5'2 N N 21 . 52724 ANP 22 . SING C4' O4' N N 22 . 52724 ANP 23 . SING C4' C3' N N 23 . 52724 ANP 24 . SING C4' H4' N N 24 . 52724 ANP 25 . SING O4' C1' N N 25 . 52724 ANP 26 . SING C3' O3' N N 26 . 52724 ANP 27 . SING C3' C2' N N 27 . 52724 ANP 28 . SING C3' H3' N N 28 . 52724 ANP 29 . SING O3' HO3' N N 29 . 52724 ANP 30 . SING C2' O2' N N 30 . 52724 ANP 31 . SING C2' C1' N N 31 . 52724 ANP 32 . SING C2' H2' N N 32 . 52724 ANP 33 . SING O2' HO2' N N 33 . 52724 ANP 34 . SING C1' N9 N N 34 . 52724 ANP 35 . SING C1' H1' N N 35 . 52724 ANP 36 . SING N9 C8 Y N 36 . 52724 ANP 37 . SING N9 C4 Y N 37 . 52724 ANP 38 . DOUB C8 N7 Y N 38 . 52724 ANP 39 . SING C8 H8 N N 39 . 52724 ANP 40 . SING N7 C5 Y N 40 . 52724 ANP 41 . SING C5 C6 Y N 41 . 52724 ANP 42 . DOUB C5 C4 Y N 42 . 52724 ANP 43 . SING C6 N6 N N 43 . 52724 ANP 44 . DOUB C6 N1 Y N 44 . 52724 ANP 45 . SING N6 HN61 N N 45 . 52724 ANP 46 . SING N6 HN62 N N 46 . 52724 ANP 47 . SING N1 C2 Y N 47 . 52724 ANP 48 . DOUB C2 N3 Y N 48 . 52724 ANP 49 . SING C2 H2 N N 49 . 52724 ANP 50 . SING N3 C4 Y N 50 . 52724 ANP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52724 _Sample.ID 1 _Sample.Name 'The AMPPNP-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 AMPPNP-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 . . . . 52724 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 52724 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'The AMPPNP-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 52724 1 pH 7.0 . pH 52724 1 pressure 1 . atm 52724 1 temperature 303 . K 52724 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52724 _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 . 52724 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52724 _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' . 52724 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 52724 _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 52724 _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 . . . . . . . . . . . . . . . . . 52724 1 2 '3D 1H-13C NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52724 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 52724 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'The AMPPNP-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 . . . . . 52724 1 H 1 water 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 52724 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 52724 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'The AMPPNP-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' . . . 52724 1 2 '3D 1H-13C NOESY' . . . 52724 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 . . 52724 1 2 $software_2 . . 52724 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 1.3752 0.0000 . 1 . . . . . 1 MET HE1 . 52724 1 2 . 1 . 1 1 1 MET HE2 H 1 1.3752 0.0000 . 1 . . . . . 1 MET HE1 . 52724 1 3 . 1 . 1 1 1 MET HE3 H 1 1.3752 0.0000 . 1 . . . . . 1 MET HE1 . 52724 1 4 . 1 . 1 1 1 MET CE C 13 16.6965 0.0000 . 1 . . . . . 1 MET CE . 52724 1 5 . 1 . 1 6 6 THR HG21 H 1 1.1687 0.0000 . 1 . . . . . 6 THR HG21 . 52724 1 6 . 1 . 1 6 6 THR HG22 H 1 1.1687 0.0000 . 1 . . . . . 6 THR HG21 . 52724 1 7 . 1 . 1 6 6 THR HG23 H 1 1.1687 0.0000 . 1 . . . . . 6 THR HG21 . 52724 1 8 . 1 . 1 6 6 THR CG2 C 13 21.4655 0.0000 . 1 . . . . . 6 THR CG2 . 52724 1 9 . 1 . 1 13 13 VAL HG11 H 1 0.9701 0.0000 . 1 . . . . . 13 VAL HG11 . 52724 1 10 . 1 . 1 13 13 VAL HG12 H 1 0.9701 0.0000 . 1 . . . . . 13 VAL HG11 . 52724 1 11 . 1 . 1 13 13 VAL HG13 H 1 0.9701 0.0000 . 1 . . . . . 13 VAL HG11 . 52724 1 12 . 1 . 1 13 13 VAL HG21 H 1 0.2256 0.0000 . 1 . . . . . 13 VAL HG21 . 52724 1 13 . 1 . 1 13 13 VAL HG22 H 1 0.2256 0.0000 . 1 . . . . . 13 VAL HG21 . 52724 1 14 . 1 . 1 13 13 VAL HG23 H 1 0.2256 0.0000 . 1 . . . . . 13 VAL HG21 . 52724 1 15 . 1 . 1 13 13 VAL CG1 C 13 22.9585 0.0000 . 1 . . . . . 13 VAL CG1 . 52724 1 16 . 1 . 1 13 13 VAL CG2 C 13 20.7036 0.0000 . 1 . . . . . 13 VAL CG2 . 52724 1 17 . 1 . 1 16 16 LEU HD11 H 1 0.4777 0.0000 . 1 . . . . . 16 LEU HD11 . 52724 1 18 . 1 . 1 16 16 LEU HD12 H 1 0.4777 0.0000 . 1 . . . . . 16 LEU HD11 . 52724 1 19 . 1 . 1 16 16 LEU HD13 H 1 0.4777 0.0000 . 1 . . . . . 16 LEU HD11 . 52724 1 20 . 1 . 1 16 16 LEU HD21 H 1 0.2364 0.0000 . 1 . . . . . 16 LEU HD21 . 52724 1 21 . 1 . 1 16 16 LEU HD22 H 1 0.2364 0.0000 . 1 . . . . . 16 LEU HD21 . 52724 1 22 . 1 . 1 16 16 LEU HD23 H 1 0.2364 0.0000 . 1 . . . . . 16 LEU HD21 . 52724 1 23 . 1 . 1 16 16 LEU CD1 C 13 23.9924 0.0000 . 1 . . . . . 16 LEU CD1 . 52724 1 24 . 1 . 1 16 16 LEU CD2 C 13 24.7813 0.0000 . 1 . . . . . 16 LEU CD2 . 52724 1 25 . 1 . 1 17 17 LEU HD11 H 1 0.9204 0.0000 . 1 . . . . . 17 LEU HD11 . 52724 1 26 . 1 . 1 17 17 LEU HD12 H 1 0.9204 0.0000 . 1 . . . . . 17 LEU HD11 . 52724 1 27 . 1 . 1 17 17 LEU HD13 H 1 0.9204 0.0000 . 1 . . . . . 17 LEU HD11 . 52724 1 28 . 1 . 1 17 17 LEU HD21 H 1 0.9147 0.0000 . 1 . . . . . 17 LEU HD21 . 52724 1 29 . 1 . 1 17 17 LEU HD22 H 1 0.9147 0.0000 . 1 . . . . . 17 LEU HD21 . 52724 1 30 . 1 . 1 17 17 LEU HD23 H 1 0.9147 0.0000 . 1 . . . . . 17 LEU HD21 . 52724 1 31 . 1 . 1 17 17 LEU CD1 C 13 24.4286 0.0000 . 1 . . . . . 17 LEU CD1 . 52724 1 32 . 1 . 1 17 17 LEU CD2 C 13 24.7696 0.0000 . 1 . . . . . 17 LEU CD2 . 52724 1 33 . 1 . 1 19 19 LEU HD11 H 1 0.9080 0.0000 . 1 . . . . . 19 LEU HD11 . 52724 1 34 . 1 . 1 19 19 LEU HD12 H 1 0.9080 0.0000 . 1 . . . . . 19 LEU HD11 . 52724 1 35 . 1 . 1 19 19 LEU HD13 H 1 0.9080 0.0000 . 1 . . . . . 19 LEU HD11 . 52724 1 36 . 1 . 1 19 19 LEU HD21 H 1 0.6972 0.0000 . 1 . . . . . 19 LEU HD21 . 52724 1 37 . 1 . 1 19 19 LEU HD22 H 1 0.6972 0.0000 . 1 . . . . . 19 LEU HD21 . 52724 1 38 . 1 . 1 19 19 LEU HD23 H 1 0.6972 0.0000 . 1 . . . . . 19 LEU HD21 . 52724 1 39 . 1 . 1 19 19 LEU CD1 C 13 24.3506 0.0000 . 1 . . . . . 19 LEU CD1 . 52724 1 40 . 1 . 1 19 19 LEU CD2 C 13 21.1963 0.0000 . 1 . . . . . 19 LEU CD2 . 52724 1 41 . 1 . 1 20 20 MET HE1 H 1 1.9812 0.0000 . 1 . . . . . 20 MET HE1 . 52724 1 42 . 1 . 1 20 20 MET HE2 H 1 1.9812 0.0000 . 1 . . . . . 20 MET HE1 . 52724 1 43 . 1 . 1 20 20 MET HE3 H 1 1.9812 0.0000 . 1 . . . . . 20 MET HE1 . 52724 1 44 . 1 . 1 20 20 MET CE C 13 17.6333 0.0000 . 1 . . . . . 20 MET CE . 52724 1 45 . 1 . 1 21 21 ILE HD11 H 1 0.7760 0.0000 . 1 . . . . . 21 ILE HD11 . 52724 1 46 . 1 . 1 21 21 ILE HD12 H 1 0.7760 0.0000 . 1 . . . . . 21 ILE HD11 . 52724 1 47 . 1 . 1 21 21 ILE HD13 H 1 0.7760 0.0000 . 1 . . . . . 21 ILE HD11 . 52724 1 48 . 1 . 1 21 21 ILE CD1 C 13 13.7069 0.0000 . 1 . . . . . 21 ILE CD1 . 52724 1 49 . 1 . 1 24 24 LEU HD11 H 1 0.8978 0.0000 . 1 . . . . . 24 LEU HD11 . 52724 1 50 . 1 . 1 24 24 LEU HD12 H 1 0.8978 0.0000 . 1 . . . . . 24 LEU HD11 . 52724 1 51 . 1 . 1 24 24 LEU HD13 H 1 0.8978 0.0000 . 1 . . . . . 24 LEU HD11 . 52724 1 52 . 1 . 1 24 24 LEU HD21 H 1 0.9028 0.0000 . 1 . . . . . 24 LEU HD21 . 52724 1 53 . 1 . 1 24 24 LEU HD22 H 1 0.9028 0.0000 . 1 . . . . . 24 LEU HD21 . 52724 1 54 . 1 . 1 24 24 LEU HD23 H 1 0.9028 0.0000 . 1 . . . . . 24 LEU HD21 . 52724 1 55 . 1 . 1 24 24 LEU CD1 C 13 25.9708 0.0000 . 1 . . . . . 24 LEU CD1 . 52724 1 56 . 1 . 1 24 24 LEU CD2 C 13 23.1935 0.0000 . 1 . . . . . 24 LEU CD2 . 52724 1 57 . 1 . 1 30 30 ILE HD11 H 1 0.8433 0.0000 . 1 . . . . . 30 ILE HD11 . 52724 1 58 . 1 . 1 30 30 ILE HD12 H 1 0.8433 0.0000 . 1 . . . . . 30 ILE HD11 . 52724 1 59 . 1 . 1 30 30 ILE HD13 H 1 0.8433 0.0000 . 1 . . . . . 30 ILE HD11 . 52724 1 60 . 1 . 1 30 30 ILE CD1 C 13 15.3617 0.0000 . 1 . . . . . 30 ILE CD1 . 52724 1 61 . 1 . 1 32 32 LEU HD11 H 1 0.5664 0.0000 . 1 . . . . . 32 LEU HD11 . 52724 1 62 . 1 . 1 32 32 LEU HD12 H 1 0.5664 0.0000 . 1 . . . . . 32 LEU HD11 . 52724 1 63 . 1 . 1 32 32 LEU HD13 H 1 0.5664 0.0000 . 1 . . . . . 32 LEU HD11 . 52724 1 64 . 1 . 1 32 32 LEU HD21 H 1 0.7876 0.0000 . 1 . . . . . 32 LEU HD21 . 52724 1 65 . 1 . 1 32 32 LEU HD22 H 1 0.7876 0.0000 . 1 . . . . . 32 LEU HD21 . 52724 1 66 . 1 . 1 32 32 LEU HD23 H 1 0.7876 0.0000 . 1 . . . . . 32 LEU HD21 . 52724 1 67 . 1 . 1 32 32 LEU CD1 C 13 23.9882 0.0000 . 1 . . . . . 32 LEU CD1 . 52724 1 68 . 1 . 1 32 32 LEU CD2 C 13 25.9863 0.0000 . 1 . . . . . 32 LEU CD2 . 52724 1 69 . 1 . 1 35 35 LEU HD11 H 1 0.8914 0.0000 . 1 . . . . . 35 LEU HD11 . 52724 1 70 . 1 . 1 35 35 LEU HD12 H 1 0.8914 0.0000 . 1 . . . . . 35 LEU HD11 . 52724 1 71 . 1 . 1 35 35 LEU HD13 H 1 0.8914 0.0000 . 1 . . . . . 35 LEU HD11 . 52724 1 72 . 1 . 1 35 35 LEU HD21 H 1 0.8099 0.0000 . 1 . . . . . 35 LEU HD21 . 52724 1 73 . 1 . 1 35 35 LEU HD22 H 1 0.8099 0.0000 . 1 . . . . . 35 LEU HD21 . 52724 1 74 . 1 . 1 35 35 LEU HD23 H 1 0.8099 0.0000 . 1 . . . . . 35 LEU HD21 . 52724 1 75 . 1 . 1 35 35 LEU CD1 C 13 26.5021 0.0000 . 1 . . . . . 35 LEU CD1 . 52724 1 76 . 1 . 1 35 35 LEU CD2 C 13 23.7581 0.0000 . 1 . . . . . 35 LEU CD2 . 52724 1 77 . 1 . 1 36 36 ILE HD11 H 1 0.6843 0.0000 . 1 . . . . . 36 ILE HD11 . 52724 1 78 . 1 . 1 36 36 ILE HD12 H 1 0.6843 0.0000 . 1 . . . . . 36 ILE HD11 . 52724 1 79 . 1 . 1 36 36 ILE HD13 H 1 0.6843 0.0000 . 1 . . . . . 36 ILE HD11 . 52724 1 80 . 1 . 1 36 36 ILE CD1 C 13 12.3884 0.0000 . 1 . . . . . 36 ILE CD1 . 52724 1 81 . 1 . 1 39 39 ALA HB1 H 1 1.4828 0.0000 . 1 . . . . . 39 ALA HB1 . 52724 1 82 . 1 . 1 39 39 ALA HB2 H 1 1.4828 0.0000 . 1 . . . . . 39 ALA HB1 . 52724 1 83 . 1 . 1 39 39 ALA HB3 H 1 1.4828 0.0000 . 1 . . . . . 39 ALA HB1 . 52724 1 84 . 1 . 1 39 39 ALA CB C 13 18.9069 0.0000 . 1 . . . . . 39 ALA CB . 52724 1 85 . 1 . 1 42 42 ALA HB1 H 1 1.5030 0.0000 . 1 . . . . . 42 ALA HB1 . 52724 1 86 . 1 . 1 42 42 ALA HB2 H 1 1.5030 0.0000 . 1 . . . . . 42 ALA HB1 . 52724 1 87 . 1 . 1 42 42 ALA HB3 H 1 1.5030 0.0000 . 1 . . . . . 42 ALA HB1 . 52724 1 88 . 1 . 1 42 42 ALA CB C 13 19.7070 0.0000 . 1 . . . . . 42 ALA CB . 52724 1 89 . 1 . 1 43 43 ALA HB1 H 1 1.6117 0.0000 . 1 . . . . . 43 ALA HB1 . 52724 1 90 . 1 . 1 43 43 ALA HB2 H 1 1.6117 0.0000 . 1 . . . . . 43 ALA HB1 . 52724 1 91 . 1 . 1 43 43 ALA HB3 H 1 1.6117 0.0000 . 1 . . . . . 43 ALA HB1 . 52724 1 92 . 1 . 1 43 43 ALA CB C 13 19.1554 0.0000 . 1 . . . . . 43 ALA CB . 52724 1 93 . 1 . 1 46 46 LEU HD11 H 1 0.9529 0.0000 . 1 . . . . . 46 LEU HD11 . 52724 1 94 . 1 . 1 46 46 LEU HD12 H 1 0.9529 0.0000 . 1 . . . . . 46 LEU HD11 . 52724 1 95 . 1 . 1 46 46 LEU HD13 H 1 0.9529 0.0000 . 1 . . . . . 46 LEU HD11 . 52724 1 96 . 1 . 1 46 46 LEU HD21 H 1 0.5714 0.0000 . 1 . . . . . 46 LEU HD21 . 52724 1 97 . 1 . 1 46 46 LEU HD22 H 1 0.5714 0.0000 . 1 . . . . . 46 LEU HD21 . 52724 1 98 . 1 . 1 46 46 LEU HD23 H 1 0.5714 0.0000 . 1 . . . . . 46 LEU HD21 . 52724 1 99 . 1 . 1 46 46 LEU CD1 C 13 28.0119 0.0000 . 1 . . . . . 46 LEU CD1 . 52724 1 100 . 1 . 1 46 46 LEU CD2 C 13 23.5720 0.0000 . 1 . . . . . 46 LEU CD2 . 52724 1 101 . 1 . 1 50 50 ALA HB1 H 1 0.8206 0.0000 . 1 . . . . . 50 ALA HB1 . 52724 1 102 . 1 . 1 50 50 ALA HB2 H 1 0.8206 0.0000 . 1 . . . . . 50 ALA HB1 . 52724 1 103 . 1 . 1 50 50 ALA HB3 H 1 0.8206 0.0000 . 1 . . . . . 50 ALA HB1 . 52724 1 104 . 1 . 1 50 50 ALA CB C 13 18.3401 0.0000 . 1 . . . . . 50 ALA CB . 52724 1 105 . 1 . 1 51 51 LEU HD11 H 1 0.8648 0.0000 . 1 . . . . . 51 LEU HD11 . 52724 1 106 . 1 . 1 51 51 LEU HD12 H 1 0.8648 0.0000 . 1 . . . . . 51 LEU HD11 . 52724 1 107 . 1 . 1 51 51 LEU HD13 H 1 0.8648 0.0000 . 1 . . . . . 51 LEU HD11 . 52724 1 108 . 1 . 1 51 51 LEU HD21 H 1 0.8945 0.0000 . 1 . . . . . 51 LEU HD21 . 52724 1 109 . 1 . 1 51 51 LEU HD22 H 1 0.8945 0.0000 . 1 . . . . . 51 LEU HD21 . 52724 1 110 . 1 . 1 51 51 LEU HD23 H 1 0.8945 0.0000 . 1 . . . . . 51 LEU HD21 . 52724 1 111 . 1 . 1 51 51 LEU CD1 C 13 22.7106 0.0000 . 1 . . . . . 51 LEU CD1 . 52724 1 112 . 1 . 1 51 51 LEU CD2 C 13 25.1295 0.0000 . 1 . . . . . 51 LEU CD2 . 52724 1 113 . 1 . 1 56 56 LEU HD11 H 1 0.6743 0.0000 . 1 . . . . . 56 LEU HD11 . 52724 1 114 . 1 . 1 56 56 LEU HD12 H 1 0.6743 0.0000 . 1 . . . . . 56 LEU HD11 . 52724 1 115 . 1 . 1 56 56 LEU HD13 H 1 0.6743 0.0000 . 1 . . . . . 56 LEU HD11 . 52724 1 116 . 1 . 1 56 56 LEU HD21 H 1 0.6318 0.0000 . 1 . . . . . 56 LEU HD21 . 52724 1 117 . 1 . 1 56 56 LEU HD22 H 1 0.6318 0.0000 . 1 . . . . . 56 LEU HD21 . 52724 1 118 . 1 . 1 56 56 LEU HD23 H 1 0.6318 0.0000 . 1 . . . . . 56 LEU HD21 . 52724 1 119 . 1 . 1 56 56 LEU CD1 C 13 25.8755 0.0000 . 1 . . . . . 56 LEU CD1 . 52724 1 120 . 1 . 1 56 56 LEU CD2 C 13 21.5392 0.0000 . 1 . . . . . 56 LEU CD2 . 52724 1 121 . 1 . 1 63 63 LEU HD11 H 1 1.0554 0.0000 . 1 . . . . . 63 LEU HD11 . 52724 1 122 . 1 . 1 63 63 LEU HD12 H 1 1.0554 0.0000 . 1 . . . . . 63 LEU HD11 . 52724 1 123 . 1 . 1 63 63 LEU HD13 H 1 1.0554 0.0000 . 1 . . . . . 63 LEU HD11 . 52724 1 124 . 1 . 1 63 63 LEU HD21 H 1 0.7490 0.0000 . 1 . . . . . 63 LEU HD21 . 52724 1 125 . 1 . 1 63 63 LEU HD22 H 1 0.7490 0.0000 . 1 . . . . . 63 LEU HD21 . 52724 1 126 . 1 . 1 63 63 LEU HD23 H 1 0.7490 0.0000 . 1 . . . . . 63 LEU HD21 . 52724 1 127 . 1 . 1 63 63 LEU CD1 C 13 27.2839 0.0000 . 1 . . . . . 63 LEU CD1 . 52724 1 128 . 1 . 1 63 63 LEU CD2 C 13 22.1590 0.0000 . 1 . . . . . 63 LEU CD2 . 52724 1 129 . 1 . 1 65 65 VAL HG11 H 1 0.9055 0.0000 . 1 . . . . . 65 VAL HG11 . 52724 1 130 . 1 . 1 65 65 VAL HG12 H 1 0.9055 0.0000 . 1 . . . . . 65 VAL HG11 . 52724 1 131 . 1 . 1 65 65 VAL HG13 H 1 0.9055 0.0000 . 1 . . . . . 65 VAL HG11 . 52724 1 132 . 1 . 1 65 65 VAL HG21 H 1 0.8103 0.0000 . 1 . . . . . 65 VAL HG21 . 52724 1 133 . 1 . 1 65 65 VAL HG22 H 1 0.8103 0.0000 . 1 . . . . . 65 VAL HG21 . 52724 1 134 . 1 . 1 65 65 VAL HG23 H 1 0.8103 0.0000 . 1 . . . . . 65 VAL HG21 . 52724 1 135 . 1 . 1 65 65 VAL CG1 C 13 21.7595 0.0000 . 1 . . . . . 65 VAL CG1 . 52724 1 136 . 1 . 1 65 65 VAL CG2 C 13 23.3158 0.0000 . 1 . . . . . 65 VAL CG2 . 52724 1 137 . 1 . 1 67 67 VAL HG11 H 1 1.0515 0.0000 . 1 . . . . . 67 VAL HG11 . 52724 1 138 . 1 . 1 67 67 VAL HG12 H 1 1.0515 0.0000 . 1 . . . . . 67 VAL HG11 . 52724 1 139 . 1 . 1 67 67 VAL HG13 H 1 1.0515 0.0000 . 1 . . . . . 67 VAL HG11 . 52724 1 140 . 1 . 1 67 67 VAL HG21 H 1 0.6875 0.0000 . 1 . . . . . 67 VAL HG21 . 52724 1 141 . 1 . 1 67 67 VAL HG22 H 1 0.6875 0.0000 . 1 . . . . . 67 VAL HG21 . 52724 1 142 . 1 . 1 67 67 VAL HG23 H 1 0.6875 0.0000 . 1 . . . . . 67 VAL HG21 . 52724 1 143 . 1 . 1 67 67 VAL CG1 C 13 21.6005 0.0000 . 1 . . . . . 67 VAL CG1 . 52724 1 144 . 1 . 1 67 67 VAL CG2 C 13 20.5869 0.0000 . 1 . . . . . 67 VAL CG2 . 52724 1 145 . 1 . 1 75 75 THR HG21 H 1 0.9212 0.0000 . 1 . . . . . 75 THR HG21 . 52724 1 146 . 1 . 1 75 75 THR HG22 H 1 0.9212 0.0000 . 1 . . . . . 75 THR HG21 . 52724 1 147 . 1 . 1 75 75 THR HG23 H 1 0.9212 0.0000 . 1 . . . . . 75 THR HG21 . 52724 1 148 . 1 . 1 75 75 THR CG2 C 13 21.4936 0.0000 . 1 . . . . . 75 THR CG2 . 52724 1 149 . 1 . 1 76 76 LEU HD11 H 1 1.0323 0.0000 . 1 . . . . . 76 LEU HD11 . 52724 1 150 . 1 . 1 76 76 LEU HD12 H 1 1.0323 0.0000 . 1 . . . . . 76 LEU HD11 . 52724 1 151 . 1 . 1 76 76 LEU HD13 H 1 1.0323 0.0000 . 1 . . . . . 76 LEU HD11 . 52724 1 152 . 1 . 1 76 76 LEU HD21 H 1 1.0853 0.0000 . 1 . . . . . 76 LEU HD21 . 52724 1 153 . 1 . 1 76 76 LEU HD22 H 1 1.0853 0.0000 . 1 . . . . . 76 LEU HD21 . 52724 1 154 . 1 . 1 76 76 LEU HD23 H 1 1.0853 0.0000 . 1 . . . . . 76 LEU HD21 . 52724 1 155 . 1 . 1 76 76 LEU CD1 C 13 26.5662 0.0000 . 1 . . . . . 76 LEU CD1 . 52724 1 156 . 1 . 1 76 76 LEU CD2 C 13 26.0582 0.0000 . 1 . . . . . 76 LEU CD2 . 52724 1 157 . 1 . 1 77 77 THR HG21 H 1 1.1656 0.0000 . 1 . . . . . 77 THR HG21 . 52724 1 158 . 1 . 1 77 77 THR HG22 H 1 1.1656 0.0000 . 1 . . . . . 77 THR HG21 . 52724 1 159 . 1 . 1 77 77 THR HG23 H 1 1.1656 0.0000 . 1 . . . . . 77 THR HG21 . 52724 1 160 . 1 . 1 77 77 THR CG2 C 13 20.3953 0.0000 . 1 . . . . . 77 THR CG2 . 52724 1 161 . 1 . 1 78 78 ILE HD11 H 1 0.7700 0.0000 . 1 . . . . . 78 ILE HD11 . 52724 1 162 . 1 . 1 78 78 ILE HD12 H 1 0.7700 0.0000 . 1 . . . . . 78 ILE HD11 . 52724 1 163 . 1 . 1 78 78 ILE HD13 H 1 0.7700 0.0000 . 1 . . . . . 78 ILE HD11 . 52724 1 164 . 1 . 1 78 78 ILE CD1 C 13 14.2938 0.0000 . 1 . . . . . 78 ILE CD1 . 52724 1 165 . 1 . 1 83 83 VAL HG11 H 1 1.1309 0.0000 . 1 . . . . . 83 VAL HG11 . 52724 1 166 . 1 . 1 83 83 VAL HG12 H 1 1.1309 0.0000 . 1 . . . . . 83 VAL HG11 . 52724 1 167 . 1 . 1 83 83 VAL HG13 H 1 1.1309 0.0000 . 1 . . . . . 83 VAL HG11 . 52724 1 168 . 1 . 1 83 83 VAL HG21 H 1 1.2007 0.0000 . 1 . . . . . 83 VAL HG21 . 52724 1 169 . 1 . 1 83 83 VAL HG22 H 1 1.2007 0.0000 . 1 . . . . . 83 VAL HG21 . 52724 1 170 . 1 . 1 83 83 VAL HG23 H 1 1.2007 0.0000 . 1 . . . . . 83 VAL HG21 . 52724 1 171 . 1 . 1 83 83 VAL CG1 C 13 22.0399 0.0000 . 1 . . . . . 83 VAL CG1 . 52724 1 172 . 1 . 1 83 83 VAL CG2 C 13 20.2906 0.0000 . 1 . . . . . 83 VAL CG2 . 52724 1 173 . 1 . 1 85 85 MET HE1 H 1 0.6954 0.0000 . 1 . . . . . 85 MET HE1 . 52724 1 174 . 1 . 1 85 85 MET HE2 H 1 0.6954 0.0000 . 1 . . . . . 85 MET HE1 . 52724 1 175 . 1 . 1 85 85 MET HE3 H 1 0.6954 0.0000 . 1 . . . . . 85 MET HE1 . 52724 1 176 . 1 . 1 85 85 MET CE C 13 16.1711 0.0000 . 1 . . . . . 85 MET CE . 52724 1 177 . 1 . 1 86 86 THR HG21 H 1 1.0400 0.0000 . 1 . . . . . 86 THR HG21 . 52724 1 178 . 1 . 1 86 86 THR HG22 H 1 1.0400 0.0000 . 1 . . . . . 86 THR HG21 . 52724 1 179 . 1 . 1 86 86 THR HG23 H 1 1.0400 0.0000 . 1 . . . . . 86 THR HG21 . 52724 1 180 . 1 . 1 86 86 THR CG2 C 13 21.1622 0.0000 . 1 . . . . . 86 THR CG2 . 52724 1 181 . 1 . 1 90 90 VAL HG11 H 1 0.7320 0.0000 . 1 . . . . . 90 VAL HG11 . 52724 1 182 . 1 . 1 90 90 VAL HG12 H 1 0.7320 0.0000 . 1 . . . . . 90 VAL HG11 . 52724 1 183 . 1 . 1 90 90 VAL HG13 H 1 0.7320 0.0000 . 1 . . . . . 90 VAL HG11 . 52724 1 184 . 1 . 1 90 90 VAL HG21 H 1 0.7115 0.0000 . 1 . . . . . 90 VAL HG21 . 52724 1 185 . 1 . 1 90 90 VAL HG22 H 1 0.7115 0.0000 . 1 . . . . . 90 VAL HG21 . 52724 1 186 . 1 . 1 90 90 VAL HG23 H 1 0.7115 0.0000 . 1 . . . . . 90 VAL HG21 . 52724 1 187 . 1 . 1 90 90 VAL CG1 C 13 22.6154 0.0000 . 1 . . . . . 90 VAL CG1 . 52724 1 188 . 1 . 1 90 90 VAL CG2 C 13 24.6955 0.0000 . 1 . . . . . 90 VAL CG2 . 52724 1 189 . 1 . 1 91 91 ILE HD11 H 1 0.9544 0.0000 . 1 . . . . . 91 ILE HD11 . 52724 1 190 . 1 . 1 91 91 ILE HD12 H 1 0.9544 0.0000 . 1 . . . . . 91 ILE HD11 . 52724 1 191 . 1 . 1 91 91 ILE HD13 H 1 0.9544 0.0000 . 1 . . . . . 91 ILE HD11 . 52724 1 192 . 1 . 1 91 91 ILE CD1 C 13 13.0108 0.0000 . 1 . . . . . 91 ILE CD1 . 52724 1 193 . 1 . 1 94 94 LEU HD11 H 1 -0.7696 0.0000 . 1 . . . . . 94 LEU HD11 . 52724 1 194 . 1 . 1 94 94 LEU HD12 H 1 -0.7696 0.0000 . 1 . . . . . 94 LEU HD11 . 52724 1 195 . 1 . 1 94 94 LEU HD13 H 1 -0.7696 0.0000 . 1 . . . . . 94 LEU HD11 . 52724 1 196 . 1 . 1 94 94 LEU HD21 H 1 -0.8798 0.0000 . 1 . . . . . 94 LEU HD21 . 52724 1 197 . 1 . 1 94 94 LEU HD22 H 1 -0.8798 0.0000 . 1 . . . . . 94 LEU HD21 . 52724 1 198 . 1 . 1 94 94 LEU HD23 H 1 -0.8798 0.0000 . 1 . . . . . 94 LEU HD21 . 52724 1 199 . 1 . 1 94 94 LEU CD1 C 13 23.4354 0.0000 . 1 . . . . . 94 LEU CD1 . 52724 1 200 . 1 . 1 94 94 LEU CD2 C 13 19.5272 0.0000 . 1 . . . . . 94 LEU CD2 . 52724 1 201 . 1 . 1 97 97 ILE HD11 H 1 0.6895 0.0000 . 1 . . . . . 97 ILE HD11 . 52724 1 202 . 1 . 1 97 97 ILE HD12 H 1 0.6895 0.0000 . 1 . . . . . 97 ILE HD11 . 52724 1 203 . 1 . 1 97 97 ILE HD13 H 1 0.6895 0.0000 . 1 . . . . . 97 ILE HD11 . 52724 1 204 . 1 . 1 97 97 ILE CD1 C 13 13.4703 0.0000 . 1 . . . . . 97 ILE CD1 . 52724 1 205 . 1 . 1 98 98 ALA HB1 H 1 1.5122 0.0000 . 1 . . . . . 98 ALA HB1 . 52724 1 206 . 1 . 1 98 98 ALA HB2 H 1 1.5122 0.0000 . 1 . . . . . 98 ALA HB1 . 52724 1 207 . 1 . 1 98 98 ALA HB3 H 1 1.5122 0.0000 . 1 . . . . . 98 ALA HB1 . 52724 1 208 . 1 . 1 98 98 ALA CB C 13 19.2675 0.0000 . 1 . . . . . 98 ALA CB . 52724 1 209 . 1 . 1 102 102 THR HG21 H 1 1.2747 0.0000 . 1 . . . . . 102 THR HG21 . 52724 1 210 . 1 . 1 102 102 THR HG22 H 1 1.2747 0.0000 . 1 . . . . . 102 THR HG21 . 52724 1 211 . 1 . 1 102 102 THR HG23 H 1 1.2747 0.0000 . 1 . . . . . 102 THR HG21 . 52724 1 212 . 1 . 1 102 102 THR CG2 C 13 22.2054 0.0000 . 1 . . . . . 102 THR CG2 . 52724 1 213 . 1 . 1 106 106 LEU HD11 H 1 0.8107 0.0000 . 1 . . . . . 106 LEU HD11 . 52724 1 214 . 1 . 1 106 106 LEU HD12 H 1 0.8107 0.0000 . 1 . . . . . 106 LEU HD11 . 52724 1 215 . 1 . 1 106 106 LEU HD13 H 1 0.8107 0.0000 . 1 . . . . . 106 LEU HD11 . 52724 1 216 . 1 . 1 106 106 LEU HD21 H 1 0.7595 0.0000 . 1 . . . . . 106 LEU HD21 . 52724 1 217 . 1 . 1 106 106 LEU HD22 H 1 0.7595 0.0000 . 1 . . . . . 106 LEU HD21 . 52724 1 218 . 1 . 1 106 106 LEU HD23 H 1 0.7595 0.0000 . 1 . . . . . 106 LEU HD21 . 52724 1 219 . 1 . 1 106 106 LEU CD1 C 13 26.8371 0.0000 . 1 . . . . . 106 LEU CD1 . 52724 1 220 . 1 . 1 106 106 LEU CD2 C 13 22.8853 0.0000 . 1 . . . . . 106 LEU CD2 . 52724 1 221 . 1 . 1 109 109 LEU HD11 H 1 0.5522 0.0000 . 1 . . . . . 109 LEU HD11 . 52724 1 222 . 1 . 1 109 109 LEU HD12 H 1 0.5522 0.0000 . 1 . . . . . 109 LEU HD11 . 52724 1 223 . 1 . 1 109 109 LEU HD13 H 1 0.5522 0.0000 . 1 . . . . . 109 LEU HD11 . 52724 1 224 . 1 . 1 109 109 LEU HD21 H 1 0.4946 0.0000 . 1 . . . . . 109 LEU HD21 . 52724 1 225 . 1 . 1 109 109 LEU HD22 H 1 0.4946 0.0000 . 1 . . . . . 109 LEU HD21 . 52724 1 226 . 1 . 1 109 109 LEU HD23 H 1 0.4946 0.0000 . 1 . . . . . 109 LEU HD21 . 52724 1 227 . 1 . 1 109 109 LEU CD1 C 13 25.9908 0.0000 . 1 . . . . . 109 LEU CD1 . 52724 1 228 . 1 . 1 109 109 LEU CD2 C 13 22.0598 0.0000 . 1 . . . . . 109 LEU CD2 . 52724 1 229 . 1 . 1 114 114 ALA HB1 H 1 1.4356 0.0000 . 1 . . . . . 114 ALA HB1 . 52724 1 230 . 1 . 1 114 114 ALA HB2 H 1 1.4356 0.0000 . 1 . . . . . 114 ALA HB1 . 52724 1 231 . 1 . 1 114 114 ALA HB3 H 1 1.4356 0.0000 . 1 . . . . . 114 ALA HB1 . 52724 1 232 . 1 . 1 114 114 ALA CB C 13 18.4585 0.0000 . 1 . . . . . 114 ALA CB . 52724 1 233 . 1 . 1 119 119 LEU HD11 H 1 0.9443 0.0000 . 1 . . . . . 119 LEU HD11 . 52724 1 234 . 1 . 1 119 119 LEU HD12 H 1 0.9443 0.0000 . 1 . . . . . 119 LEU HD11 . 52724 1 235 . 1 . 1 119 119 LEU HD13 H 1 0.9443 0.0000 . 1 . . . . . 119 LEU HD11 . 52724 1 236 . 1 . 1 119 119 LEU HD21 H 1 0.8978 0.0000 . 1 . . . . . 119 LEU HD21 . 52724 1 237 . 1 . 1 119 119 LEU HD22 H 1 0.8978 0.0000 . 1 . . . . . 119 LEU HD21 . 52724 1 238 . 1 . 1 119 119 LEU HD23 H 1 0.8978 0.0000 . 1 . . . . . 119 LEU HD21 . 52724 1 239 . 1 . 1 119 119 LEU CD1 C 13 25.1254 0.0000 . 1 . . . . . 119 LEU CD1 . 52724 1 240 . 1 . 1 119 119 LEU CD2 C 13 23.2921 0.0000 . 1 . . . . . 119 LEU CD2 . 52724 1 241 . 1 . 1 120 120 ILE HD11 H 1 0.9988 0.0000 . 1 . . . . . 120 ILE HD11 . 52724 1 242 . 1 . 1 120 120 ILE HD12 H 1 0.9988 0.0000 . 1 . . . . . 120 ILE HD11 . 52724 1 243 . 1 . 1 120 120 ILE HD13 H 1 0.9988 0.0000 . 1 . . . . . 120 ILE HD11 . 52724 1 244 . 1 . 1 120 120 ILE CD1 C 13 15.1471 0.0000 . 1 . . . . . 120 ILE CD1 . 52724 1 245 . 1 . 1 125 125 VAL HG11 H 1 1.0159 0.0000 . 1 . . . . . 125 VAL HG11 . 52724 1 246 . 1 . 1 125 125 VAL HG12 H 1 1.0159 0.0000 . 1 . . . . . 125 VAL HG11 . 52724 1 247 . 1 . 1 125 125 VAL HG13 H 1 1.0159 0.0000 . 1 . . . . . 125 VAL HG11 . 52724 1 248 . 1 . 1 125 125 VAL HG21 H 1 0.9524 0.0000 . 1 . . . . . 125 VAL HG21 . 52724 1 249 . 1 . 1 125 125 VAL HG22 H 1 0.9524 0.0000 . 1 . . . . . 125 VAL HG21 . 52724 1 250 . 1 . 1 125 125 VAL HG23 H 1 0.9524 0.0000 . 1 . . . . . 125 VAL HG21 . 52724 1 251 . 1 . 1 125 125 VAL CG1 C 13 22.2107 0.0000 . 1 . . . . . 125 VAL CG1 . 52724 1 252 . 1 . 1 125 125 VAL CG2 C 13 20.2091 0.0000 . 1 . . . . . 125 VAL CG2 . 52724 1 253 . 1 . 1 130 130 ALA HB1 H 1 0.7790 0.0000 . 1 . . . . . 130 ALA HB1 . 52724 1 254 . 1 . 1 130 130 ALA HB2 H 1 0.7790 0.0000 . 1 . . . . . 130 ALA HB1 . 52724 1 255 . 1 . 1 130 130 ALA HB3 H 1 0.7790 0.0000 . 1 . . . . . 130 ALA HB1 . 52724 1 256 . 1 . 1 130 130 ALA CB C 13 18.4306 0.0000 . 1 . . . . . 130 ALA CB . 52724 1 257 . 1 . 1 132 132 ILE HD11 H 1 0.8162 0.0000 . 1 . . . . . 132 ILE HD11 . 52724 1 258 . 1 . 1 132 132 ILE HD12 H 1 0.8162 0.0000 . 1 . . . . . 132 ILE HD11 . 52724 1 259 . 1 . 1 132 132 ILE HD13 H 1 0.8162 0.0000 . 1 . . . . . 132 ILE HD11 . 52724 1 260 . 1 . 1 132 132 ILE CD1 C 13 14.2614 0.0000 . 1 . . . . . 132 ILE CD1 . 52724 1 261 . 1 . 1 133 133 VAL HG11 H 1 0.4922 0.0000 . 1 . . . . . 133 VAL HG11 . 52724 1 262 . 1 . 1 133 133 VAL HG12 H 1 0.4922 0.0000 . 1 . . . . . 133 VAL HG11 . 52724 1 263 . 1 . 1 133 133 VAL HG13 H 1 0.4922 0.0000 . 1 . . . . . 133 VAL HG11 . 52724 1 264 . 1 . 1 133 133 VAL HG21 H 1 -0.5480 0.0000 . 1 . . . . . 133 VAL HG21 . 52724 1 265 . 1 . 1 133 133 VAL HG22 H 1 -0.5480 0.0000 . 1 . . . . . 133 VAL HG21 . 52724 1 266 . 1 . 1 133 133 VAL HG23 H 1 -0.5480 0.0000 . 1 . . . . . 133 VAL HG21 . 52724 1 267 . 1 . 1 133 133 VAL CG1 C 13 22.1167 0.0000 . 1 . . . . . 133 VAL CG1 . 52724 1 268 . 1 . 1 133 133 VAL CG2 C 13 15.8763 0.0000 . 1 . . . . . 133 VAL CG2 . 52724 1 269 . 1 . 1 134 134 ALA HB1 H 1 0.9459 0.0000 . 1 . . . . . 134 ALA HB1 . 52724 1 270 . 1 . 1 134 134 ALA HB2 H 1 0.9459 0.0000 . 1 . . . . . 134 ALA HB1 . 52724 1 271 . 1 . 1 134 134 ALA HB3 H 1 0.9459 0.0000 . 1 . . . . . 134 ALA HB1 . 52724 1 272 . 1 . 1 134 134 ALA CB C 13 21.7967 0.0000 . 1 . . . . . 134 ALA CB . 52724 1 273 . 1 . 1 137 137 VAL HG21 H 1 0.3667 0.0000 . 1 . . . . . 137 VAL HG21 . 52724 1 274 . 1 . 1 137 137 VAL HG22 H 1 0.3667 0.0000 . 1 . . . . . 137 VAL HG21 . 52724 1 275 . 1 . 1 137 137 VAL HG23 H 1 0.3667 0.0000 . 1 . . . . . 137 VAL HG21 . 52724 1 276 . 1 . 1 137 137 VAL CG2 C 13 22.2322 0.0000 . 1 . . . . . 137 VAL CG2 . 52724 1 277 . 1 . 1 138 138 THR HG21 H 1 1.2013 0.0000 . 1 . . . . . 138 THR HG21 . 52724 1 278 . 1 . 1 138 138 THR HG22 H 1 1.2013 0.0000 . 1 . . . . . 138 THR HG21 . 52724 1 279 . 1 . 1 138 138 THR HG23 H 1 1.2013 0.0000 . 1 . . . . . 138 THR HG21 . 52724 1 280 . 1 . 1 138 138 THR CG2 C 13 22.7006 0.0000 . 1 . . . . . 138 THR CG2 . 52724 1 281 . 1 . 1 139 139 VAL HG11 H 1 0.4263 0.0000 . 1 . . . . . 139 VAL HG11 . 52724 1 282 . 1 . 1 139 139 VAL HG12 H 1 0.4263 0.0000 . 1 . . . . . 139 VAL HG11 . 52724 1 283 . 1 . 1 139 139 VAL HG13 H 1 0.4263 0.0000 . 1 . . . . . 139 VAL HG11 . 52724 1 284 . 1 . 1 139 139 VAL HG21 H 1 0.8106 0.0000 . 1 . . . . . 139 VAL HG21 . 52724 1 285 . 1 . 1 139 139 VAL HG22 H 1 0.8106 0.0000 . 1 . . . . . 139 VAL HG21 . 52724 1 286 . 1 . 1 139 139 VAL HG23 H 1 0.8106 0.0000 . 1 . . . . . 139 VAL HG21 . 52724 1 287 . 1 . 1 139 139 VAL CG1 C 13 20.3125 0.0000 . 1 . . . . . 139 VAL CG1 . 52724 1 288 . 1 . 1 139 139 VAL CG2 C 13 21.6235 0.0000 . 1 . . . . . 139 VAL CG2 . 52724 1 289 . 1 . 1 141 141 THR HG21 H 1 1.0260 0.0000 . 1 . . . . . 141 THR HG21 . 52724 1 290 . 1 . 1 141 141 THR HG22 H 1 1.0260 0.0000 . 1 . . . . . 141 THR HG21 . 52724 1 291 . 1 . 1 141 141 THR HG23 H 1 1.0260 0.0000 . 1 . . . . . 141 THR HG21 . 52724 1 292 . 1 . 1 141 141 THR CG2 C 13 19.6509 0.0000 . 1 . . . . . 141 THR CG2 . 52724 1 293 . 1 . 1 143 143 ALA HB1 H 1 1.3255 0.0000 . 1 . . . . . 143 ALA HB1 . 52724 1 294 . 1 . 1 143 143 ALA HB2 H 1 1.3255 0.0000 . 1 . . . . . 143 ALA HB1 . 52724 1 295 . 1 . 1 143 143 ALA HB3 H 1 1.3255 0.0000 . 1 . . . . . 143 ALA HB1 . 52724 1 296 . 1 . 1 143 143 ALA CB C 13 19.3678 0.0000 . 1 . . . . . 143 ALA CB . 52724 1 297 . 1 . 1 144 144 ALA HB1 H 1 1.3584 0.0000 . 1 . . . . . 144 ALA HB1 . 52724 1 298 . 1 . 1 144 144 ALA HB2 H 1 1.3584 0.0000 . 1 . . . . . 144 ALA HB1 . 52724 1 299 . 1 . 1 144 144 ALA HB3 H 1 1.3584 0.0000 . 1 . . . . . 144 ALA HB1 . 52724 1 300 . 1 . 1 144 144 ALA CB C 13 19.7067 0.0000 . 1 . . . . . 144 ALA CB . 52724 1 301 . 1 . 1 152 152 VAL HG11 H 1 1.1436 0.0000 . 1 . . . . . 152 VAL HG11 . 52724 1 302 . 1 . 1 152 152 VAL HG12 H 1 1.1436 0.0000 . 1 . . . . . 152 VAL HG11 . 52724 1 303 . 1 . 1 152 152 VAL HG13 H 1 1.1436 0.0000 . 1 . . . . . 152 VAL HG11 . 52724 1 304 . 1 . 1 152 152 VAL HG21 H 1 0.8419 0.0000 . 1 . . . . . 152 VAL HG21 . 52724 1 305 . 1 . 1 152 152 VAL HG22 H 1 0.8419 0.0000 . 1 . . . . . 152 VAL HG21 . 52724 1 306 . 1 . 1 152 152 VAL HG23 H 1 0.8419 0.0000 . 1 . . . . . 152 VAL HG21 . 52724 1 307 . 1 . 1 152 152 VAL CG1 C 13 22.9741 0.0000 . 1 . . . . . 152 VAL CG1 . 52724 1 308 . 1 . 1 152 152 VAL CG2 C 13 20.8291 0.0000 . 1 . . . . . 152 VAL CG2 . 52724 1 309 . 1 . 1 157 157 ALA HB1 H 1 1.5801 0.0000 . 1 . . . . . 157 ALA HB1 . 52724 1 310 . 1 . 1 157 157 ALA HB2 H 1 1.5801 0.0000 . 1 . . . . . 157 ALA HB1 . 52724 1 311 . 1 . 1 157 157 ALA HB3 H 1 1.5801 0.0000 . 1 . . . . . 157 ALA HB1 . 52724 1 312 . 1 . 1 157 157 ALA CB C 13 19.4435 0.0000 . 1 . . . . . 157 ALA CB . 52724 1 313 . 1 . 1 163 163 THR HG21 H 1 1.1929 0.0000 . 1 . . . . . 163 THR HG21 . 52724 1 314 . 1 . 1 163 163 THR HG22 H 1 1.1929 0.0000 . 1 . . . . . 163 THR HG21 . 52724 1 315 . 1 . 1 163 163 THR HG23 H 1 1.1929 0.0000 . 1 . . . . . 163 THR HG21 . 52724 1 316 . 1 . 1 163 163 THR CG2 C 13 20.6549 0.0000 . 1 . . . . . 163 THR CG2 . 52724 1 317 . 1 . 1 164 164 VAL HG11 H 1 1.1660 0.0000 . 1 . . . . . 164 VAL HG11 . 52724 1 318 . 1 . 1 164 164 VAL HG12 H 1 1.1660 0.0000 . 1 . . . . . 164 VAL HG11 . 52724 1 319 . 1 . 1 164 164 VAL HG13 H 1 1.1660 0.0000 . 1 . . . . . 164 VAL HG11 . 52724 1 320 . 1 . 1 164 164 VAL HG21 H 1 1.2165 0.0000 . 1 . . . . . 164 VAL HG21 . 52724 1 321 . 1 . 1 164 164 VAL HG22 H 1 1.2165 0.0000 . 1 . . . . . 164 VAL HG21 . 52724 1 322 . 1 . 1 164 164 VAL HG23 H 1 1.2165 0.0000 . 1 . . . . . 164 VAL HG21 . 52724 1 323 . 1 . 1 164 164 VAL CG1 C 13 20.8193 0.0000 . 1 . . . . . 164 VAL CG1 . 52724 1 324 . 1 . 1 164 164 VAL CG2 C 13 21.4998 0.0000 . 1 . . . . . 164 VAL CG2 . 52724 1 325 . 1 . 1 165 165 ALA HB1 H 1 1.3467 0.0000 . 1 . . . . . 165 ALA HB1 . 52724 1 326 . 1 . 1 165 165 ALA HB2 H 1 1.3467 0.0000 . 1 . . . . . 165 ALA HB1 . 52724 1 327 . 1 . 1 165 165 ALA HB3 H 1 1.3467 0.0000 . 1 . . . . . 165 ALA HB1 . 52724 1 328 . 1 . 1 165 165 ALA CB C 13 23.3486 0.0000 . 1 . . . . . 165 ALA CB . 52724 1 329 . 1 . 1 167 167 ILE HD11 H 1 0.9114 0.0000 . 1 . . . . . 167 ILE HD11 . 52724 1 330 . 1 . 1 167 167 ILE HD12 H 1 0.9114 0.0000 . 1 . . . . . 167 ILE HD11 . 52724 1 331 . 1 . 1 167 167 ILE HD13 H 1 0.9114 0.0000 . 1 . . . . . 167 ILE HD11 . 52724 1 332 . 1 . 1 167 167 ILE CD1 C 13 14.2443 0.0000 . 1 . . . . . 167 ILE CD1 . 52724 1 333 . 1 . 1 174 174 THR HG21 H 1 0.9518 0.0000 . 1 . . . . . 174 THR HG21 . 52724 1 334 . 1 . 1 174 174 THR HG22 H 1 0.9518 0.0000 . 1 . . . . . 174 THR HG21 . 52724 1 335 . 1 . 1 174 174 THR HG23 H 1 0.9518 0.0000 . 1 . . . . . 174 THR HG21 . 52724 1 336 . 1 . 1 174 174 THR CG2 C 13 21.0878 0.0000 . 1 . . . . . 174 THR CG2 . 52724 1 337 . 1 . 1 176 176 ILE HD11 H 1 0.8581 0.0000 . 1 . . . . . 176 ILE HD11 . 52724 1 338 . 1 . 1 176 176 ILE HD12 H 1 0.8581 0.0000 . 1 . . . . . 176 ILE HD11 . 52724 1 339 . 1 . 1 176 176 ILE HD13 H 1 0.8581 0.0000 . 1 . . . . . 176 ILE HD11 . 52724 1 340 . 1 . 1 176 176 ILE CD1 C 13 14.8399 0.0000 . 1 . . . . . 176 ILE CD1 . 52724 1 341 . 1 . 1 177 177 THR HG21 H 1 1.2062 0.0000 . 1 . . . . . 177 THR HG21 . 52724 1 342 . 1 . 1 177 177 THR HG22 H 1 1.2062 0.0000 . 1 . . . . . 177 THR HG21 . 52724 1 343 . 1 . 1 177 177 THR HG23 H 1 1.2062 0.0000 . 1 . . . . . 177 THR HG21 . 52724 1 344 . 1 . 1 177 177 THR CG2 C 13 21.8668 0.0000 . 1 . . . . . 177 THR CG2 . 52724 1 345 . 1 . 1 178 178 LEU HD11 H 1 0.4500 0.0000 . 1 . . . . . 178 LEU HD11 . 52724 1 346 . 1 . 1 178 178 LEU HD12 H 1 0.4500 0.0000 . 1 . . . . . 178 LEU HD11 . 52724 1 347 . 1 . 1 178 178 LEU HD13 H 1 0.4500 0.0000 . 1 . . . . . 178 LEU HD11 . 52724 1 348 . 1 . 1 178 178 LEU HD21 H 1 0.7090 0.0000 . 1 . . . . . 178 LEU HD21 . 52724 1 349 . 1 . 1 178 178 LEU HD22 H 1 0.7090 0.0000 . 1 . . . . . 178 LEU HD21 . 52724 1 350 . 1 . 1 178 178 LEU HD23 H 1 0.7090 0.0000 . 1 . . . . . 178 LEU HD21 . 52724 1 351 . 1 . 1 178 178 LEU CD1 C 13 27.7193 0.0000 . 1 . . . . . 178 LEU CD1 . 52724 1 352 . 1 . 1 178 178 LEU CD2 C 13 25.4516 0.0000 . 1 . . . . . 178 LEU CD2 . 52724 1 353 . 1 . 1 180 180 LEU HD11 H 1 0.7855 0.0000 . 1 . . . . . 180 LEU HD11 . 52724 1 354 . 1 . 1 180 180 LEU HD12 H 1 0.7855 0.0000 . 1 . . . . . 180 LEU HD11 . 52724 1 355 . 1 . 1 180 180 LEU HD13 H 1 0.7855 0.0000 . 1 . . . . . 180 LEU HD11 . 52724 1 356 . 1 . 1 180 180 LEU HD21 H 1 0.6052 0.0000 . 1 . . . . . 180 LEU HD21 . 52724 1 357 . 1 . 1 180 180 LEU HD22 H 1 0.6052 0.0000 . 1 . . . . . 180 LEU HD21 . 52724 1 358 . 1 . 1 180 180 LEU HD23 H 1 0.6052 0.0000 . 1 . . . . . 180 LEU HD21 . 52724 1 359 . 1 . 1 180 180 LEU CD1 C 13 26.4096 0.0000 . 1 . . . . . 180 LEU CD1 . 52724 1 360 . 1 . 1 180 180 LEU CD2 C 13 21.9345 0.0000 . 1 . . . . . 180 LEU CD2 . 52724 1 361 . 1 . 1 188 188 LEU HD11 H 1 0.9268 0.0000 . 1 . . . . . 188 LEU HD11 . 52724 1 362 . 1 . 1 188 188 LEU HD12 H 1 0.9268 0.0000 . 1 . . . . . 188 LEU HD11 . 52724 1 363 . 1 . 1 188 188 LEU HD13 H 1 0.9268 0.0000 . 1 . . . . . 188 LEU HD11 . 52724 1 364 . 1 . 1 188 188 LEU HD21 H 1 0.7991 0.0000 . 1 . . . . . 188 LEU HD21 . 52724 1 365 . 1 . 1 188 188 LEU HD22 H 1 0.7991 0.0000 . 1 . . . . . 188 LEU HD21 . 52724 1 366 . 1 . 1 188 188 LEU HD23 H 1 0.7991 0.0000 . 1 . . . . . 188 LEU HD21 . 52724 1 367 . 1 . 1 188 188 LEU CD1 C 13 26.4144 0.0000 . 1 . . . . . 188 LEU CD1 . 52724 1 368 . 1 . 1 188 188 LEU CD2 C 13 24.1785 0.0000 . 1 . . . . . 188 LEU CD2 . 52724 1 369 . 1 . 1 193 193 VAL HG11 H 1 0.6121 0.0000 . 1 . . . . . 193 VAL HG11 . 52724 1 370 . 1 . 1 193 193 VAL HG12 H 1 0.6121 0.0000 . 1 . . . . . 193 VAL HG11 . 52724 1 371 . 1 . 1 193 193 VAL HG13 H 1 0.6121 0.0000 . 1 . . . . . 193 VAL HG11 . 52724 1 372 . 1 . 1 193 193 VAL HG21 H 1 1.3021 0.0000 . 1 . . . . . 193 VAL HG21 . 52724 1 373 . 1 . 1 193 193 VAL HG22 H 1 1.3021 0.0000 . 1 . . . . . 193 VAL HG21 . 52724 1 374 . 1 . 1 193 193 VAL HG23 H 1 1.3021 0.0000 . 1 . . . . . 193 VAL HG21 . 52724 1 375 . 1 . 1 193 193 VAL CG1 C 13 21.2765 0.0000 . 1 . . . . . 193 VAL CG1 . 52724 1 376 . 1 . 1 193 193 VAL CG2 C 13 24.1582 0.0000 . 1 . . . . . 193 VAL CG2 . 52724 1 377 . 1 . 1 196 196 ILE HD11 H 1 0.9373 0.0000 . 1 . . . . . 196 ILE HD11 . 52724 1 378 . 1 . 1 196 196 ILE HD12 H 1 0.9373 0.0000 . 1 . . . . . 196 ILE HD11 . 52724 1 379 . 1 . 1 196 196 ILE HD13 H 1 0.9373 0.0000 . 1 . . . . . 196 ILE HD11 . 52724 1 380 . 1 . 1 196 196 ILE CD1 C 13 15.0906 0.0000 . 1 . . . . . 196 ILE CD1 . 52724 1 381 . 1 . 1 197 197 ILE HD11 H 1 0.7035 0.0000 . 1 . . . . . 197 ILE HD11 . 52724 1 382 . 1 . 1 197 197 ILE HD12 H 1 0.7035 0.0000 . 1 . . . . . 197 ILE HD11 . 52724 1 383 . 1 . 1 197 197 ILE HD13 H 1 0.7035 0.0000 . 1 . . . . . 197 ILE HD11 . 52724 1 384 . 1 . 1 197 197 ILE CD1 C 13 14.3127 0.0000 . 1 . . . . . 197 ILE CD1 . 52724 1 385 . 1 . 1 204 204 ILE HD11 H 1 0.7252 0.0000 . 1 . . . . . 204 ILE HD11 . 52724 1 386 . 1 . 1 204 204 ILE HD12 H 1 0.7252 0.0000 . 1 . . . . . 204 ILE HD11 . 52724 1 387 . 1 . 1 204 204 ILE HD13 H 1 0.7252 0.0000 . 1 . . . . . 204 ILE HD11 . 52724 1 388 . 1 . 1 204 204 ILE CD1 C 13 12.5765 0.0000 . 1 . . . . . 204 ILE CD1 . 52724 1 389 . 1 . 1 205 205 ALA HB1 H 1 1.3572 0.0000 . 1 . . . . . 205 ALA HB1 . 52724 1 390 . 1 . 1 205 205 ALA HB2 H 1 1.3572 0.0000 . 1 . . . . . 205 ALA HB1 . 52724 1 391 . 1 . 1 205 205 ALA HB3 H 1 1.3572 0.0000 . 1 . . . . . 205 ALA HB1 . 52724 1 392 . 1 . 1 205 205 ALA CB C 13 18.9584 0.0000 . 1 . . . . . 205 ALA CB . 52724 1 393 . 1 . 1 206 206 LEU HD11 H 1 0.6717 0.0000 . 1 . . . . . 206 LEU HD11 . 52724 1 394 . 1 . 1 206 206 LEU HD12 H 1 0.6717 0.0000 . 1 . . . . . 206 LEU HD11 . 52724 1 395 . 1 . 1 206 206 LEU HD13 H 1 0.6717 0.0000 . 1 . . . . . 206 LEU HD11 . 52724 1 396 . 1 . 1 206 206 LEU HD21 H 1 0.6904 0.0000 . 1 . . . . . 206 LEU HD21 . 52724 1 397 . 1 . 1 206 206 LEU HD22 H 1 0.6904 0.0000 . 1 . . . . . 206 LEU HD21 . 52724 1 398 . 1 . 1 206 206 LEU HD23 H 1 0.6904 0.0000 . 1 . . . . . 206 LEU HD21 . 52724 1 399 . 1 . 1 206 206 LEU CD1 C 13 25.2148 0.0000 . 1 . . . . . 206 LEU CD1 . 52724 1 400 . 1 . 1 206 206 LEU CD2 C 13 25.1105 0.0000 . 1 . . . . . 206 LEU CD2 . 52724 1 401 . 1 . 1 208 208 VAL HG11 H 1 0.8204 0.0000 . 1 . . . . . 208 VAL HG11 . 52724 1 402 . 1 . 1 208 208 VAL HG12 H 1 0.8204 0.0000 . 1 . . . . . 208 VAL HG11 . 52724 1 403 . 1 . 1 208 208 VAL HG13 H 1 0.8204 0.0000 . 1 . . . . . 208 VAL HG11 . 52724 1 404 . 1 . 1 208 208 VAL HG21 H 1 0.7209 0.0000 . 1 . . . . . 208 VAL HG21 . 52724 1 405 . 1 . 1 208 208 VAL HG22 H 1 0.7209 0.0000 . 1 . . . . . 208 VAL HG21 . 52724 1 406 . 1 . 1 208 208 VAL HG23 H 1 0.7209 0.0000 . 1 . . . . . 208 VAL HG21 . 52724 1 407 . 1 . 1 208 208 VAL CG1 C 13 20.5390 0.0000 . 1 . . . . . 208 VAL CG1 . 52724 1 408 . 1 . 1 208 208 VAL CG2 C 13 21.4624 0.0000 . 1 . . . . . 208 VAL CG2 . 52724 1 409 . 1 . 1 210 210 ILE HD11 H 1 0.8115 0.0000 . 1 . . . . . 210 ILE HD11 . 52724 1 410 . 1 . 1 210 210 ILE HD12 H 1 0.8115 0.0000 . 1 . . . . . 210 ILE HD11 . 52724 1 411 . 1 . 1 210 210 ILE HD13 H 1 0.8115 0.0000 . 1 . . . . . 210 ILE HD11 . 52724 1 412 . 1 . 1 210 210 ILE CD1 C 13 13.6271 0.0000 . 1 . . . . . 210 ILE CD1 . 52724 1 stop_ save_