data_51335 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51335 _Entry.Title ; MDM2 AD in complex with p53 DBD ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-02-20 _Entry.Accession_date 2022-02-20 _Entry.Last_release_date 2022-02-21 _Entry.Original_release_date 2022-02-21 _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 Qinyan Song . . . . 51335 2 Jan Rainey . K. . . 51335 3 Paul Liu . X.-.Q. . . 51335 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51335 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 159 51335 '15N chemical shifts' 76 51335 '1H chemical shifts' 76 51335 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 . . 2022-10-11 . original BMRB . 51335 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51332 'p53 DNA-binding domain' 51335 BMRB 51333 'p53 DBD in complex with MDM2 AD' 51335 BMRB 51334 MDM2AD 51335 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51335 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35780910 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; The MDMX acidic domain competes with the p53 transactivation domain for MDM2 N-terminal domain binding ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta Mol. Cell Res.' _Citation.Journal_name_full 'Biochimica et biophysica acta. Molecular cell research' _Citation.Journal_volume 1869 _Citation.Journal_issue 10 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1879-2596 _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 119319 _Citation.Page_last 119319 _Citation.Year 2022 _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 Qinyan Song Q. . . . 51335 1 2 Xiang-Qin Liu X. Q. . . 51335 1 3 Jan Rainey J. K. . . 51335 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51335 _Assembly.ID 1 _Assembly.Name 'MDM2 AD in complex with p53 DBD' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 1 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange yes _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'MDM2 Acid Domain' 1 $entity_1 . . yes native no no . . . 51335 1 2 'p53 DBD' 2 $entity_2 . . no native no no . . . 51335 1 3 Zinc 3 $entity_ZN . . no native no no . . . 51335 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51335 _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 ; STGTPSNPDLDAGVSEHSGD WLDQDSVSDQFSVEFEVESL DSEDYSLSEEGQELSDEDDE VYQVTVYQAGESDTDSFEED PEISLA ; _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 86 _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 1 215 SER . 51335 1 2 216 THR . 51335 1 3 217 GLY . 51335 1 4 218 THR . 51335 1 5 219 PRO . 51335 1 6 220 SER . 51335 1 7 221 ASN . 51335 1 8 222 PRO . 51335 1 9 223 ASP . 51335 1 10 224 LEU . 51335 1 11 225 ASP . 51335 1 12 226 ALA . 51335 1 13 227 GLY . 51335 1 14 228 VAL . 51335 1 15 229 SER . 51335 1 16 230 GLU . 51335 1 17 231 HIS . 51335 1 18 232 SER . 51335 1 19 233 GLY . 51335 1 20 234 ASP . 51335 1 21 235 TRP . 51335 1 22 236 LEU . 51335 1 23 237 ASP . 51335 1 24 238 GLN . 51335 1 25 239 ASP . 51335 1 26 240 SER . 51335 1 27 241 VAL . 51335 1 28 242 SER . 51335 1 29 243 ASP . 51335 1 30 244 GLN . 51335 1 31 245 PHE . 51335 1 32 246 SER . 51335 1 33 247 VAL . 51335 1 34 248 GLU . 51335 1 35 249 PHE . 51335 1 36 250 GLU . 51335 1 37 251 VAL . 51335 1 38 252 GLU . 51335 1 39 253 SER . 51335 1 40 254 LEU . 51335 1 41 255 ASP . 51335 1 42 256 SER . 51335 1 43 257 GLU . 51335 1 44 258 ASP . 51335 1 45 259 TYR . 51335 1 46 260 SER . 51335 1 47 261 LEU . 51335 1 48 262 SER . 51335 1 49 263 GLU . 51335 1 50 264 GLU . 51335 1 51 265 GLY . 51335 1 52 266 GLN . 51335 1 53 267 GLU . 51335 1 54 268 LEU . 51335 1 55 269 SER . 51335 1 56 270 ASP . 51335 1 57 271 GLU . 51335 1 58 272 ASP . 51335 1 59 273 ASP . 51335 1 60 274 GLU . 51335 1 61 275 VAL . 51335 1 62 276 TYR . 51335 1 63 277 GLN . 51335 1 64 278 VAL . 51335 1 65 279 THR . 51335 1 66 280 VAL . 51335 1 67 281 TYR . 51335 1 68 282 GLN . 51335 1 69 283 ALA . 51335 1 70 284 GLY . 51335 1 71 285 GLU . 51335 1 72 286 SER . 51335 1 73 287 ASP . 51335 1 74 288 THR . 51335 1 75 289 ASP . 51335 1 76 290 SER . 51335 1 77 291 PHE . 51335 1 78 292 GLU . 51335 1 79 293 GLU . 51335 1 80 294 ASP . 51335 1 81 295 PRO . 51335 1 82 296 GLU . 51335 1 83 297 ILE . 51335 1 84 298 SER . 51335 1 85 299 LEU . 51335 1 86 300 ALA . 51335 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 . SER 1 1 51335 1 . THR 2 2 51335 1 . GLY 3 3 51335 1 . THR 4 4 51335 1 . PRO 5 5 51335 1 . SER 6 6 51335 1 . ASN 7 7 51335 1 . PRO 8 8 51335 1 . ASP 9 9 51335 1 . LEU 10 10 51335 1 . ASP 11 11 51335 1 . ALA 12 12 51335 1 . GLY 13 13 51335 1 . VAL 14 14 51335 1 . SER 15 15 51335 1 . GLU 16 16 51335 1 . HIS 17 17 51335 1 . SER 18 18 51335 1 . GLY 19 19 51335 1 . ASP 20 20 51335 1 . TRP 21 21 51335 1 . LEU 22 22 51335 1 . ASP 23 23 51335 1 . GLN 24 24 51335 1 . ASP 25 25 51335 1 . SER 26 26 51335 1 . VAL 27 27 51335 1 . SER 28 28 51335 1 . ASP 29 29 51335 1 . GLN 30 30 51335 1 . PHE 31 31 51335 1 . SER 32 32 51335 1 . VAL 33 33 51335 1 . GLU 34 34 51335 1 . PHE 35 35 51335 1 . GLU 36 36 51335 1 . VAL 37 37 51335 1 . GLU 38 38 51335 1 . SER 39 39 51335 1 . LEU 40 40 51335 1 . ASP 41 41 51335 1 . SER 42 42 51335 1 . GLU 43 43 51335 1 . ASP 44 44 51335 1 . TYR 45 45 51335 1 . SER 46 46 51335 1 . LEU 47 47 51335 1 . SER 48 48 51335 1 . GLU 49 49 51335 1 . GLU 50 50 51335 1 . GLY 51 51 51335 1 . GLN 52 52 51335 1 . GLU 53 53 51335 1 . LEU 54 54 51335 1 . SER 55 55 51335 1 . ASP 56 56 51335 1 . GLU 57 57 51335 1 . ASP 58 58 51335 1 . ASP 59 59 51335 1 . GLU 60 60 51335 1 . VAL 61 61 51335 1 . TYR 62 62 51335 1 . GLN 63 63 51335 1 . VAL 64 64 51335 1 . THR 65 65 51335 1 . VAL 66 66 51335 1 . TYR 67 67 51335 1 . GLN 68 68 51335 1 . ALA 69 69 51335 1 . GLY 70 70 51335 1 . GLU 71 71 51335 1 . SER 72 72 51335 1 . ASP 73 73 51335 1 . THR 74 74 51335 1 . ASP 75 75 51335 1 . SER 76 76 51335 1 . PHE 77 77 51335 1 . GLU 78 78 51335 1 . GLU 79 79 51335 1 . ASP 80 80 51335 1 . PRO 81 81 51335 1 . GLU 82 82 51335 1 . ILE 83 83 51335 1 . SER 84 84 51335 1 . LEU 85 85 51335 1 . ALA 86 86 51335 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 51335 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _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 ; GSHMSSSVPSQKTYQGSYGF RLGFLHSGTAKSVTCTYSPA LNKMFCQLAKTCPVQLWVDS TPPPGTRVRAMAIYKQSQHM TEVVRRCPHHERCSDSDGLA PPQHLIRVEGNLRVEYLDDR NTFRHSVVVPYEPPEVGSDC TTIHYNYMCNSSCMGGMNRR PILTIITLEDSSGNLLGRNS FEVRVCVCPGRDRRTEEENL RKKGEPHHELPPGSTKRALP NNT ; _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 223 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 51335 2 2 . SER . 51335 2 3 . HIS . 51335 2 4 . MET . 51335 2 5 . SER . 51335 2 6 . SER . 51335 2 7 . SER . 51335 2 8 . VAL . 51335 2 9 . PRO . 51335 2 10 . SER . 51335 2 11 . GLN . 51335 2 12 . LYS . 51335 2 13 . THR . 51335 2 14 . TYR . 51335 2 15 . GLN . 51335 2 16 . GLY . 51335 2 17 . SER . 51335 2 18 . TYR . 51335 2 19 . GLY . 51335 2 20 . PHE . 51335 2 21 . ARG . 51335 2 22 . LEU . 51335 2 23 . GLY . 51335 2 24 . PHE . 51335 2 25 . LEU . 51335 2 26 . HIS . 51335 2 27 . SER . 51335 2 28 . GLY . 51335 2 29 . THR . 51335 2 30 . ALA . 51335 2 31 . LYS . 51335 2 32 . SER . 51335 2 33 . VAL . 51335 2 34 . THR . 51335 2 35 . CYS . 51335 2 36 . THR . 51335 2 37 . TYR . 51335 2 38 . SER . 51335 2 39 . PRO . 51335 2 40 . ALA . 51335 2 41 . LEU . 51335 2 42 . ASN . 51335 2 43 . LYS . 51335 2 44 . MET . 51335 2 45 . PHE . 51335 2 46 . CYS . 51335 2 47 . GLN . 51335 2 48 . LEU . 51335 2 49 . ALA . 51335 2 50 . LYS . 51335 2 51 . THR . 51335 2 52 . CYS . 51335 2 53 . PRO . 51335 2 54 . VAL . 51335 2 55 . GLN . 51335 2 56 . LEU . 51335 2 57 . TRP . 51335 2 58 . VAL . 51335 2 59 . ASP . 51335 2 60 . SER . 51335 2 61 . THR . 51335 2 62 . PRO . 51335 2 63 . PRO . 51335 2 64 . PRO . 51335 2 65 . GLY . 51335 2 66 . THR . 51335 2 67 . ARG . 51335 2 68 . VAL . 51335 2 69 . ARG . 51335 2 70 . ALA . 51335 2 71 . MET . 51335 2 72 . ALA . 51335 2 73 . ILE . 51335 2 74 . TYR . 51335 2 75 . LYS . 51335 2 76 . GLN . 51335 2 77 . SER . 51335 2 78 . GLN . 51335 2 79 . HIS . 51335 2 80 . MET . 51335 2 81 . THR . 51335 2 82 . GLU . 51335 2 83 . VAL . 51335 2 84 . VAL . 51335 2 85 . ARG . 51335 2 86 . ARG . 51335 2 87 . CYS . 51335 2 88 . PRO . 51335 2 89 . HIS . 51335 2 90 . HIS . 51335 2 91 . GLU . 51335 2 92 . ARG . 51335 2 93 . CYS . 51335 2 94 . SER . 51335 2 95 . ASP . 51335 2 96 . SER . 51335 2 97 . ASP . 51335 2 98 . GLY . 51335 2 99 . LEU . 51335 2 100 . ALA . 51335 2 101 . PRO . 51335 2 102 . PRO . 51335 2 103 . GLN . 51335 2 104 . HIS . 51335 2 105 . LEU . 51335 2 106 . ILE . 51335 2 107 . ARG . 51335 2 108 . VAL . 51335 2 109 . GLU . 51335 2 110 . GLY . 51335 2 111 . ASN . 51335 2 112 . LEU . 51335 2 113 . ARG . 51335 2 114 . VAL . 51335 2 115 . GLU . 51335 2 116 . TYR . 51335 2 117 . LEU . 51335 2 118 . ASP . 51335 2 119 . ASP . 51335 2 120 . ARG . 51335 2 121 . ASN . 51335 2 122 . THR . 51335 2 123 . PHE . 51335 2 124 . ARG . 51335 2 125 . HIS . 51335 2 126 . SER . 51335 2 127 . VAL . 51335 2 128 . VAL . 51335 2 129 . VAL . 51335 2 130 . PRO . 51335 2 131 . TYR . 51335 2 132 . GLU . 51335 2 133 . PRO . 51335 2 134 . PRO . 51335 2 135 . GLU . 51335 2 136 . VAL . 51335 2 137 . GLY . 51335 2 138 . SER . 51335 2 139 . ASP . 51335 2 140 . CYS . 51335 2 141 . THR . 51335 2 142 . THR . 51335 2 143 . ILE . 51335 2 144 . HIS . 51335 2 145 . TYR . 51335 2 146 . ASN . 51335 2 147 . TYR . 51335 2 148 . MET . 51335 2 149 . CYS . 51335 2 150 . ASN . 51335 2 151 . SER . 51335 2 152 . SER . 51335 2 153 . CYS . 51335 2 154 . MET . 51335 2 155 . GLY . 51335 2 156 . GLY . 51335 2 157 . MET . 51335 2 158 . ASN . 51335 2 159 . ARG . 51335 2 160 . ARG . 51335 2 161 . PRO . 51335 2 162 . ILE . 51335 2 163 . LEU . 51335 2 164 . THR . 51335 2 165 . ILE . 51335 2 166 . ILE . 51335 2 167 . THR . 51335 2 168 . LEU . 51335 2 169 . GLU . 51335 2 170 . ASP . 51335 2 171 . SER . 51335 2 172 . SER . 51335 2 173 . GLY . 51335 2 174 . ASN . 51335 2 175 . LEU . 51335 2 176 . LEU . 51335 2 177 . GLY . 51335 2 178 . ARG . 51335 2 179 . ASN . 51335 2 180 . SER . 51335 2 181 . PHE . 51335 2 182 . GLU . 51335 2 183 . VAL . 51335 2 184 . ARG . 51335 2 185 . VAL . 51335 2 186 . CYS . 51335 2 187 . VAL . 51335 2 188 . CYS . 51335 2 189 . PRO . 51335 2 190 . GLY . 51335 2 191 . ARG . 51335 2 192 . ASP . 51335 2 193 . ARG . 51335 2 194 . ARG . 51335 2 195 . THR . 51335 2 196 . GLU . 51335 2 197 . GLU . 51335 2 198 . GLU . 51335 2 199 . ASN . 51335 2 200 . LEU . 51335 2 201 . ARG . 51335 2 202 . LYS . 51335 2 203 . LYS . 51335 2 204 . GLY . 51335 2 205 . GLU . 51335 2 206 . PRO . 51335 2 207 . HIS . 51335 2 208 . HIS . 51335 2 209 . GLU . 51335 2 210 . LEU . 51335 2 211 . PRO . 51335 2 212 . PRO . 51335 2 213 . GLY . 51335 2 214 . SER . 51335 2 215 . THR . 51335 2 216 . LYS . 51335 2 217 . ARG . 51335 2 218 . ALA . 51335 2 219 . LEU . 51335 2 220 . PRO . 51335 2 221 . ASN . 51335 2 222 . ASN . 51335 2 223 . THR . 51335 2 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 . GLY 1 1 51335 2 . SER 2 2 51335 2 . HIS 3 3 51335 2 . MET 4 4 51335 2 . SER 5 5 51335 2 . SER 6 6 51335 2 . SER 7 7 51335 2 . VAL 8 8 51335 2 . PRO 9 9 51335 2 . SER 10 10 51335 2 . GLN 11 11 51335 2 . LYS 12 12 51335 2 . THR 13 13 51335 2 . TYR 14 14 51335 2 . GLN 15 15 51335 2 . GLY 16 16 51335 2 . SER 17 17 51335 2 . TYR 18 18 51335 2 . GLY 19 19 51335 2 . PHE 20 20 51335 2 . ARG 21 21 51335 2 . LEU 22 22 51335 2 . GLY 23 23 51335 2 . PHE 24 24 51335 2 . LEU 25 25 51335 2 . HIS 26 26 51335 2 . SER 27 27 51335 2 . GLY 28 28 51335 2 . THR 29 29 51335 2 . ALA 30 30 51335 2 . LYS 31 31 51335 2 . SER 32 32 51335 2 . VAL 33 33 51335 2 . THR 34 34 51335 2 . CYS 35 35 51335 2 . THR 36 36 51335 2 . TYR 37 37 51335 2 . SER 38 38 51335 2 . PRO 39 39 51335 2 . ALA 40 40 51335 2 . LEU 41 41 51335 2 . ASN 42 42 51335 2 . LYS 43 43 51335 2 . MET 44 44 51335 2 . PHE 45 45 51335 2 . CYS 46 46 51335 2 . GLN 47 47 51335 2 . LEU 48 48 51335 2 . ALA 49 49 51335 2 . LYS 50 50 51335 2 . THR 51 51 51335 2 . CYS 52 52 51335 2 . PRO 53 53 51335 2 . VAL 54 54 51335 2 . GLN 55 55 51335 2 . LEU 56 56 51335 2 . TRP 57 57 51335 2 . VAL 58 58 51335 2 . ASP 59 59 51335 2 . SER 60 60 51335 2 . THR 61 61 51335 2 . PRO 62 62 51335 2 . PRO 63 63 51335 2 . PRO 64 64 51335 2 . GLY 65 65 51335 2 . THR 66 66 51335 2 . ARG 67 67 51335 2 . VAL 68 68 51335 2 . ARG 69 69 51335 2 . ALA 70 70 51335 2 . MET 71 71 51335 2 . ALA 72 72 51335 2 . ILE 73 73 51335 2 . TYR 74 74 51335 2 . LYS 75 75 51335 2 . GLN 76 76 51335 2 . SER 77 77 51335 2 . GLN 78 78 51335 2 . HIS 79 79 51335 2 . MET 80 80 51335 2 . THR 81 81 51335 2 . GLU 82 82 51335 2 . VAL 83 83 51335 2 . VAL 84 84 51335 2 . ARG 85 85 51335 2 . ARG 86 86 51335 2 . CYS 87 87 51335 2 . PRO 88 88 51335 2 . HIS 89 89 51335 2 . HIS 90 90 51335 2 . GLU 91 91 51335 2 . ARG 92 92 51335 2 . CYS 93 93 51335 2 . SER 94 94 51335 2 . ASP 95 95 51335 2 . SER 96 96 51335 2 . ASP 97 97 51335 2 . GLY 98 98 51335 2 . LEU 99 99 51335 2 . ALA 100 100 51335 2 . PRO 101 101 51335 2 . PRO 102 102 51335 2 . GLN 103 103 51335 2 . HIS 104 104 51335 2 . LEU 105 105 51335 2 . ILE 106 106 51335 2 . ARG 107 107 51335 2 . VAL 108 108 51335 2 . GLU 109 109 51335 2 . GLY 110 110 51335 2 . ASN 111 111 51335 2 . LEU 112 112 51335 2 . ARG 113 113 51335 2 . VAL 114 114 51335 2 . GLU 115 115 51335 2 . TYR 116 116 51335 2 . LEU 117 117 51335 2 . ASP 118 118 51335 2 . ASP 119 119 51335 2 . ARG 120 120 51335 2 . ASN 121 121 51335 2 . THR 122 122 51335 2 . PHE 123 123 51335 2 . ARG 124 124 51335 2 . HIS 125 125 51335 2 . SER 126 126 51335 2 . VAL 127 127 51335 2 . VAL 128 128 51335 2 . VAL 129 129 51335 2 . PRO 130 130 51335 2 . TYR 131 131 51335 2 . GLU 132 132 51335 2 . PRO 133 133 51335 2 . PRO 134 134 51335 2 . GLU 135 135 51335 2 . VAL 136 136 51335 2 . GLY 137 137 51335 2 . SER 138 138 51335 2 . ASP 139 139 51335 2 . CYS 140 140 51335 2 . THR 141 141 51335 2 . THR 142 142 51335 2 . ILE 143 143 51335 2 . HIS 144 144 51335 2 . TYR 145 145 51335 2 . ASN 146 146 51335 2 . TYR 147 147 51335 2 . MET 148 148 51335 2 . CYS 149 149 51335 2 . ASN 150 150 51335 2 . SER 151 151 51335 2 . SER 152 152 51335 2 . CYS 153 153 51335 2 . MET 154 154 51335 2 . GLY 155 155 51335 2 . GLY 156 156 51335 2 . MET 157 157 51335 2 . ASN 158 158 51335 2 . ARG 159 159 51335 2 . ARG 160 160 51335 2 . PRO 161 161 51335 2 . ILE 162 162 51335 2 . LEU 163 163 51335 2 . THR 164 164 51335 2 . ILE 165 165 51335 2 . ILE 166 166 51335 2 . THR 167 167 51335 2 . LEU 168 168 51335 2 . GLU 169 169 51335 2 . ASP 170 170 51335 2 . SER 171 171 51335 2 . SER 172 172 51335 2 . GLY 173 173 51335 2 . ASN 174 174 51335 2 . LEU 175 175 51335 2 . LEU 176 176 51335 2 . GLY 177 177 51335 2 . ARG 178 178 51335 2 . ASN 179 179 51335 2 . SER 180 180 51335 2 . PHE 181 181 51335 2 . GLU 182 182 51335 2 . VAL 183 183 51335 2 . ARG 184 184 51335 2 . VAL 185 185 51335 2 . CYS 186 186 51335 2 . VAL 187 187 51335 2 . CYS 188 188 51335 2 . PRO 189 189 51335 2 . GLY 190 190 51335 2 . ARG 191 191 51335 2 . ASP 192 192 51335 2 . ARG 193 193 51335 2 . ARG 194 194 51335 2 . THR 195 195 51335 2 . GLU 196 196 51335 2 . GLU 197 197 51335 2 . GLU 198 198 51335 2 . ASN 199 199 51335 2 . LEU 200 200 51335 2 . ARG 201 201 51335 2 . LYS 202 202 51335 2 . LYS 203 203 51335 2 . GLY 204 204 51335 2 . GLU 205 205 51335 2 . PRO 206 206 51335 2 . HIS 207 207 51335 2 . HIS 208 208 51335 2 . GLU 209 209 51335 2 . LEU 210 210 51335 2 . PRO 211 211 51335 2 . PRO 212 212 51335 2 . GLY 213 213 51335 2 . SER 214 214 51335 2 . THR 215 215 51335 2 . LYS 216 216 51335 2 . ARG 217 217 51335 2 . ALA 218 218 51335 2 . LEU 219 219 51335 2 . PRO 220 220 51335 2 . ASN 221 221 51335 2 . ASN 222 222 51335 2 . THR 223 223 51335 2 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 51335 _Entity.ID 3 _Entity.BMRB_code ZN _Entity.Name entity_ZN _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 ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 65.409 _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 'ZINC ION' BMRB 51335 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 51335 3 ZN 'Three letter code' 51335 3 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 ZN $chem_comp_ZN 51335 3 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 51335 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . MDM2 . 51335 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . TP53 . 51335 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 51335 _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 BL21 DE3 . plasmid . . pET-32 . . . 51335 1 2 2 $entity_2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 DE3 . plasmid . . pET-32 . . . 51335 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 51335 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _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 ZN _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _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 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _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 . _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/Zn/q+2 InChI InChI 1.03 51335 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 51335 ZN [Zn++] SMILES CACTVS 3.341 51335 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 51335 ZN [Zn+2] SMILES ACDLabs 10.04 51335 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 51335 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51335 ZN 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 zinc 'SYSTEMATIC NAME' ACDLabs 10.04 51335 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 51335 ZN 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 ZN ZN ZN ZN . ZN . . N 2 . . . 0 N N . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 51335 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51335 _Sample.ID 1 _Sample.Name 'MDM2 AD in complex with p53 DBD' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'MDM2 AD' '[U-95% 13C; U-95% 15N]' . . 1 $entity_1 . . 300 . . uM . . . . 51335 1 2 p53DBD 'natural abundance' . . 2 $entity_2 . . 330 . . uM . . . . 51335 1 3 D2O '[U-99% 2H]' . . . . . . 10 . . % . . . . 51335 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 51335 1 5 DSS 'natural abundance' . . . . . . 1 . . mM . . . . 51335 1 6 'sodium azide' 'natural abundance' . . . . . . 0.05 . . '% w/v' . . . . 51335 1 7 'sodium chloride' 'natural abundance' . . . . . . 40 . . mM . . . . 51335 1 8 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 51335 1 9 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 51335 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 51335 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'NMR condition' _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' 82 . mM 51335 1 pH 7.0 . pH 51335 1 pressure 1 . atm 51335 1 temperature 293 . K 51335 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51335 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51335 1 'data analysis' . 51335 1 'peak picking' . 51335 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51335 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51335 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51335 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51335 3 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 51335 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance III 700 MHz spectrometer equipped with a 5mm triple resonance inverse cryoprobe with a z-axis gradient' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51335 _Experiment_list.ID 1 _Experiment_list.Details 'TROSY was implemented for HNCO and HNCA experiments' 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 '1D 1H' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51335 1 2 '2D 1H-15N TROSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51335 1 3 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . TROSY-HNCA 51335 1 4 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . TROSY-HNCO 51335 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 51335 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'MDM2 AD in complex with p53 DBD' _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 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 51335 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51335 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51335 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 51335 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'MDM2 AD in complex with p53 DBD' _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 '1D 1H' . . . 51335 1 2 '2D 1H-15N TROSY' . . . 51335 1 3 '3D HNCA' . . . 51335 1 4 '3D HNCO' . . . 51335 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 . . 51335 1 2 $software_2 . . 51335 1 3 $software_3 . . 51335 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 3 3 GLY C C 13 173.864 . . . . . . . . 217 G C . 51335 1 2 . 1 . 1 3 3 GLY CA C 13 45.150 . . . . . . . . 217 G CA . 51335 1 3 . 1 . 1 4 4 THR H H 1 8.110 . . . . . . . . 218 T HN . 51335 1 4 . 1 . 1 4 4 THR CA C 13 59.751 . . . . . . . . 218 T CA . 51335 1 5 . 1 . 1 4 4 THR N N 15 116.785 . . . . . . . . 218 T N . 51335 1 6 . 1 . 1 5 5 PRO C C 13 176.950 . . . . . . . . 219 P C . 51335 1 7 . 1 . 1 5 5 PRO CA C 13 63.431 . . . . . . . . 219 P CA . 51335 1 8 . 1 . 1 6 6 SER H H 1 8.388 . . . . . . . . 220 S HN . 51335 1 9 . 1 . 1 6 6 SER C C 13 173.917 . . . . . . . . 220 S C . 51335 1 10 . 1 . 1 6 6 SER CA C 13 58.466 . . . . . . . . 220 S CA . 51335 1 11 . 1 . 1 6 6 SER N N 15 116.290 . . . . . . . . 220 S N . 51335 1 12 . 1 . 1 7 7 ASN H H 1 8.398 . . . . . . . . 221 N HN . 51335 1 13 . 1 . 1 7 7 ASN CA C 13 51.188 . . . . . . . . 221 N CA . 51335 1 14 . 1 . 1 7 7 ASN N N 15 121.309 . . . . . . . . 221 N N . 51335 1 15 . 1 . 1 8 8 PRO C C 13 176.747 . . . . . . . . 222 P C . 51335 1 16 . 1 . 1 8 8 PRO CA C 13 63.721 . . . . . . . . 222 P CA . 51335 1 17 . 1 . 1 9 9 ASP H H 1 8.236 . . . . . . . . 223 D HN . 51335 1 18 . 1 . 1 9 9 ASP C C 13 176.512 . . . . . . . . 223 D C . 51335 1 19 . 1 . 1 9 9 ASP CA C 13 54.663 . . . . . . . . 223 D CA . 51335 1 20 . 1 . 1 9 9 ASP N N 15 119.542 . . . . . . . . 223 D N . 51335 1 21 . 1 . 1 10 10 LEU H H 1 7.931 . . . . . . . . 224 L HN . 51335 1 22 . 1 . 1 10 10 LEU C C 13 177.341 . . . . . . . . 224 L C . 51335 1 23 . 1 . 1 10 10 LEU CA C 13 55.427 . . . . . . . . 224 L CA . 51335 1 24 . 1 . 1 10 10 LEU N N 15 122.219 . . . . . . . . 224 L N . 51335 1 25 . 1 . 1 11 11 ASP H H 1 8.223 . . . . . . . . 225 D HN . 51335 1 26 . 1 . 1 11 11 ASP C C 13 176.182 . . . . . . . . 225 D C . 51335 1 27 . 1 . 1 11 11 ASP CA C 13 54.531 . . . . . . . . 225 D CA . 51335 1 28 . 1 . 1 11 11 ASP N N 15 121.159 . . . . . . . . 225 D N . 51335 1 29 . 1 . 1 12 12 ALA H H 1 8.140 . . . . . . . . 226 A HN . 51335 1 30 . 1 . 1 12 12 ALA C C 13 178.425 . . . . . . . . 226 A C . 51335 1 31 . 1 . 1 12 12 ALA CA C 13 52.941 . . . . . . . . 226 A CA . 51335 1 32 . 1 . 1 12 12 ALA N N 15 124.771 . . . . . . . . 226 A N . 51335 1 33 . 1 . 1 13 13 GLY H H 1 8.376 . . . . . . . . 227 G HN . 51335 1 34 . 1 . 1 13 13 GLY C C 13 174.336 . . . . . . . . 227 G C . 51335 1 35 . 1 . 1 13 13 GLY CA C 13 45.451 . . . . . . . . 227 G CA . 51335 1 36 . 1 . 1 13 13 GLY N N 15 107.989 . . . . . . . . 227 G N . 51335 1 37 . 1 . 1 14 14 VAL H H 1 7.895 . . . . . . . . 228 V HN . 51335 1 38 . 1 . 1 14 14 VAL C C 13 176.385 . . . . . . . . 228 V C . 51335 1 39 . 1 . 1 14 14 VAL CA C 13 62.336 . . . . . . . . 228 V CA . 51335 1 40 . 1 . 1 14 14 VAL N N 15 119.294 . . . . . . . . 228 V N . 51335 1 41 . 1 . 1 15 15 SER H H 1 8.382 . . . . . . . . 229 S HN . 51335 1 42 . 1 . 1 15 15 SER C C 13 174.565 . . . . . . . . 229 S C . 51335 1 43 . 1 . 1 15 15 SER CA C 13 58.327 . . . . . . . . 229 S CA . 51335 1 44 . 1 . 1 15 15 SER N N 15 119.552 . . . . . . . . 229 S N . 51335 1 45 . 1 . 1 16 16 GLU H H 1 8.429 . . . . . . . . 230 E HN . 51335 1 46 . 1 . 1 16 16 GLU C C 13 176.155 . . . . . . . . 230 E C . 51335 1 47 . 1 . 1 16 16 GLU CA C 13 56.788 . . . . . . . . 230 E CA . 51335 1 48 . 1 . 1 16 16 GLU N N 15 123.213 . . . . . . . . 230 E N . 51335 1 49 . 1 . 1 17 17 HIS H H 1 8.343 . . . . . . . . 231 H HN . 51335 1 50 . 1 . 1 17 17 HIS CA C 13 55.535 . . . . . . . . 231 H CA . 51335 1 51 . 1 . 1 17 17 HIS N N 15 119.824 . . . . . . . . 231 H N . 51335 1 52 . 1 . 1 18 18 SER C C 13 174.995 . . . . . . . . 232 S C . 51335 1 53 . 1 . 1 18 18 SER CA C 13 58.560 . . . . . . . . 232 S CA . 51335 1 54 . 1 . 1 19 19 GLY H H 1 8.421 . . . . . . . . 233 G HN . 51335 1 55 . 1 . 1 19 19 GLY C C 13 173.924 . . . . . . . . 233 G C . 51335 1 56 . 1 . 1 19 19 GLY CA C 13 45.431 . . . . . . . . 233 G CA . 51335 1 57 . 1 . 1 19 19 GLY N N 15 110.991 . . . . . . . . 233 G N . 51335 1 58 . 1 . 1 20 20 ASP H H 1 8.156 . . . . . . . . 234 D HN . 51335 1 59 . 1 . 1 20 20 ASP C C 13 176.108 . . . . . . . . 234 D C . 51335 1 60 . 1 . 1 20 20 ASP CA C 13 54.437 . . . . . . . . 234 D CA . 51335 1 61 . 1 . 1 20 20 ASP N N 15 120.669 . . . . . . . . 234 D N . 51335 1 62 . 1 . 1 21 21 TRP H H 1 8.000 . . . . . . . . 235 W HN . 51335 1 63 . 1 . 1 21 21 TRP C C 13 175.968 . . . . . . . . 235 W C . 51335 1 64 . 1 . 1 21 21 TRP CA C 13 57.529 . . . . . . . . 235 W CA . 51335 1 65 . 1 . 1 21 21 TRP N N 15 121.421 . . . . . . . . 235 W N . 51335 1 66 . 1 . 1 22 22 LEU H H 1 7.853 . . . . . . . . 236 L HN . 51335 1 67 . 1 . 1 22 22 LEU C C 13 176.580 . . . . . . . . 236 L C . 51335 1 68 . 1 . 1 22 22 LEU CA C 13 54.952 . . . . . . . . 236 L CA . 51335 1 69 . 1 . 1 22 22 LEU N N 15 124.201 . . . . . . . . 236 L N . 51335 1 70 . 1 . 1 24 24 GLN H H 1 8.106 . . . . . . . . 238 Q HN . 51335 1 71 . 1 . 1 24 24 GLN C C 13 176.388 . . . . . . . . 238 Q C . 51335 1 72 . 1 . 1 24 24 GLN CA C 13 54.287 . . . . . . . . 238 Q CA . 51335 1 73 . 1 . 1 24 24 GLN N N 15 121.003 . . . . . . . . 238 Q N . 51335 1 74 . 1 . 1 25 25 ASP H H 1 8.388 . . . . . . . . 239 D HN . 51335 1 75 . 1 . 1 25 25 ASP C C 13 176.421 . . . . . . . . 239 D C . 51335 1 76 . 1 . 1 25 25 ASP CA C 13 54.805 . . . . . . . . 239 D CA . 51335 1 77 . 1 . 1 25 25 ASP N N 15 121.223 . . . . . . . . 239 D N . 51335 1 78 . 1 . 1 26 26 SER H H 1 8.119 . . . . . . . . 240 S HN . 51335 1 79 . 1 . 1 26 26 SER C C 13 174.648 . . . . . . . . 240 S C . 51335 1 80 . 1 . 1 26 26 SER CA C 13 58.555 . . . . . . . . 240 S CA . 51335 1 81 . 1 . 1 26 26 SER N N 15 116.014 . . . . . . . . 240 S N . 51335 1 82 . 1 . 1 27 27 VAL H H 1 8.081 . . . . . . . . 241 V HN . 51335 1 83 . 1 . 1 27 27 VAL C C 13 176.360 . . . . . . . . 241 V C . 51335 1 84 . 1 . 1 27 27 VAL CA C 13 62.394 . . . . . . . . 241 V CA . 51335 1 85 . 1 . 1 27 27 VAL N N 15 121.599 . . . . . . . . 241 V N . 51335 1 86 . 1 . 1 28 28 SER H H 1 8.320 . . . . . . . . 242 S HN . 51335 1 87 . 1 . 1 28 28 SER C C 13 174.471 . . . . . . . . 242 S C . 51335 1 88 . 1 . 1 28 28 SER CA C 13 58.464 . . . . . . . . 242 S CA . 51335 1 89 . 1 . 1 28 28 SER N N 15 119.307 . . . . . . . . 242 S N . 51335 1 90 . 1 . 1 29 29 ASP H H 1 8.324 . . . . . . . . 243 D HN . 51335 1 91 . 1 . 1 29 29 ASP C C 13 176.338 . . . . . . . . 243 D C . 51335 1 92 . 1 . 1 29 29 ASP CA C 13 54.471 . . . . . . . . 243 D CA . 51335 1 93 . 1 . 1 29 29 ASP N N 15 122.862 . . . . . . . . 243 D N . 51335 1 94 . 1 . 1 30 30 GLN H H 1 8.199 . . . . . . . . 244 Q HN . 51335 1 95 . 1 . 1 30 30 GLN C C 13 175.726 . . . . . . . . 244 Q C . 51335 1 96 . 1 . 1 30 30 GLN CA C 13 56.106 . . . . . . . . 244 Q CA . 51335 1 97 . 1 . 1 30 30 GLN N N 15 120.185 . . . . . . . . 244 Q N . 51335 1 98 . 1 . 1 31 31 PHE H H 1 8.149 . . . . . . . . 245 F HN . 51335 1 99 . 1 . 1 31 31 PHE C C 13 175.672 . . . . . . . . 245 F C . 51335 1 100 . 1 . 1 31 31 PHE CA C 13 57.666 . . . . . . . . 245 F CA . 51335 1 101 . 1 . 1 31 31 PHE N N 15 120.670 . . . . . . . . 245 F N . 51335 1 102 . 1 . 1 32 32 SER H H 1 8.092 . . . . . . . . 246 S HN . 51335 1 103 . 1 . 1 32 32 SER C C 13 174.293 . . . . . . . . 246 S C . 51335 1 104 . 1 . 1 32 32 SER CA C 13 58.176 . . . . . . . . 246 S CA . 51335 1 105 . 1 . 1 32 32 SER N N 15 117.637 . . . . . . . . 246 S N . 51335 1 106 . 1 . 1 33 33 VAL H H 1 8.107 . . . . . . . . 247 V HN . 51335 1 107 . 1 . 1 33 33 VAL C C 13 175.964 . . . . . . . . 247 V C . 51335 1 108 . 1 . 1 33 33 VAL CA C 13 62.236 . . . . . . . . 247 V CA . 51335 1 109 . 1 . 1 33 33 VAL N N 15 121.761 . . . . . . . . 247 V N . 51335 1 110 . 1 . 1 34 34 GLU H H 1 8.342 . . . . . . . . 248 E HN . 51335 1 111 . 1 . 1 34 34 GLU C C 13 175.973 . . . . . . . . 248 E C . 51335 1 112 . 1 . 1 34 34 GLU CA C 13 56.559 . . . . . . . . 248 E CA . 51335 1 113 . 1 . 1 34 34 GLU N N 15 124.155 . . . . . . . . 248 E N . 51335 1 114 . 1 . 1 35 35 PHE H H 1 8.088 . . . . . . . . 249 F HN . 51335 1 115 . 1 . 1 35 35 PHE C C 13 175.332 . . . . . . . . 249 F C . 51335 1 116 . 1 . 1 35 35 PHE CA C 13 57.462 . . . . . . . . 249 F CA . 51335 1 117 . 1 . 1 35 35 PHE N N 15 120.973 . . . . . . . . 249 F N . 51335 1 118 . 1 . 1 36 36 GLU H H 1 8.299 . . . . . . . . 250 E HN . 51335 1 119 . 1 . 1 36 36 GLU C C 13 176.044 . . . . . . . . 250 E C . 51335 1 120 . 1 . 1 36 36 GLU CA C 13 56.262 . . . . . . . . 250 E CA . 51335 1 121 . 1 . 1 36 36 GLU N N 15 123.190 . . . . . . . . 250 E N . 51335 1 122 . 1 . 1 37 37 VAL H H 1 8.193 . . . . . . . . 251 V HN . 51335 1 123 . 1 . 1 37 37 VAL C C 13 176.164 . . . . . . . . 251 V C . 51335 1 124 . 1 . 1 37 37 VAL CA C 13 62.320 . . . . . . . . 251 V CA . 51335 1 125 . 1 . 1 37 37 VAL N N 15 121.923 . . . . . . . . 251 V N . 51335 1 126 . 1 . 1 38 38 GLU H H 1 8.537 . . . . . . . . 252 E HN . 51335 1 127 . 1 . 1 38 38 GLU C C 13 176.359 . . . . . . . . 252 E C . 51335 1 128 . 1 . 1 38 38 GLU CA C 13 56.714 . . . . . . . . 252 E CA . 51335 1 129 . 1 . 1 38 38 GLU N N 15 125.174 . . . . . . . . 252 E N . 51335 1 130 . 1 . 1 39 39 SER H H 1 8.388 . . . . . . . . 253 S HN . 51335 1 131 . 1 . 1 39 39 SER C C 13 174.504 . . . . . . . . 253 S C . 51335 1 132 . 1 . 1 39 39 SER CA C 13 58.084 . . . . . . . . 253 S CA . 51335 1 133 . 1 . 1 39 39 SER N N 15 117.721 . . . . . . . . 253 S N . 51335 1 134 . 1 . 1 40 40 LEU H H 1 8.350 . . . . . . . . 254 L HN . 51335 1 135 . 1 . 1 40 40 LEU C C 13 177.168 . . . . . . . . 254 L C . 51335 1 136 . 1 . 1 40 40 LEU CA C 13 55.147 . . . . . . . . 254 L CA . 51335 1 137 . 1 . 1 40 40 LEU N N 15 125.159 . . . . . . . . 254 L N . 51335 1 138 . 1 . 1 41 41 ASP H H 1 8.335 . . . . . . . . 255 D HN . 51335 1 139 . 1 . 1 41 41 ASP C C 13 176.286 . . . . . . . . 255 D C . 51335 1 140 . 1 . 1 41 41 ASP CA C 13 54.435 . . . . . . . . 255 D CA . 51335 1 141 . 1 . 1 41 41 ASP N N 15 121.692 . . . . . . . . 255 D N . 51335 1 142 . 1 . 1 42 42 SER H H 1 8.186 . . . . . . . . 256 S HN . 51335 1 143 . 1 . 1 42 42 SER C C 13 174.704 . . . . . . . . 256 S C . 51335 1 144 . 1 . 1 42 42 SER CA C 13 58.502 . . . . . . . . 256 S CA . 51335 1 145 . 1 . 1 42 42 SER N N 15 116.484 . . . . . . . . 256 S N . 51335 1 146 . 1 . 1 43 43 GLU H H 1 8.387 . . . . . . . . 257 E HN . 51335 1 147 . 1 . 1 43 43 GLU C C 13 175.865 . . . . . . . . 257 E C . 51335 1 148 . 1 . 1 43 43 GLU CA C 13 56.596 . . . . . . . . 257 E CA . 51335 1 149 . 1 . 1 43 43 GLU N N 15 123.026 . . . . . . . . 257 E N . 51335 1 150 . 1 . 1 44 44 ASP H H 1 8.201 . . . . . . . . 258 D HN . 51335 1 151 . 1 . 1 44 44 ASP C C 13 176.149 . . . . . . . . 258 D C . 51335 1 152 . 1 . 1 44 44 ASP CA C 13 54.137 . . . . . . . . 258 D CA . 51335 1 153 . 1 . 1 44 44 ASP N N 15 121.415 . . . . . . . . 258 D N . 51335 1 154 . 1 . 1 45 45 TYR H H 1 8.131 . . . . . . . . 259 Y HN . 51335 1 155 . 1 . 1 45 45 TYR C C 13 176.086 . . . . . . . . 259 Y C . 51335 1 156 . 1 . 1 45 45 TYR CA C 13 58.087 . . . . . . . . 259 Y CA . 51335 1 157 . 1 . 1 45 45 TYR N N 15 122.324 . . . . . . . . 259 Y N . 51335 1 158 . 1 . 1 46 46 SER H H 1 8.278 . . . . . . . . 260 S HN . 51335 1 159 . 1 . 1 46 46 SER C C 13 174.504 . . . . . . . . 260 S C . 51335 1 160 . 1 . 1 46 46 SER CA C 13 58.862 . . . . . . . . 260 S CA . 51335 1 161 . 1 . 1 46 46 SER N N 15 117.724 . . . . . . . . 260 S N . 51335 1 162 . 1 . 1 47 47 LEU H H 1 8.087 . . . . . . . . 261 L HN . 51335 1 163 . 1 . 1 47 47 LEU C C 13 177.484 . . . . . . . . 261 L C . 51335 1 164 . 1 . 1 47 47 LEU CA C 13 55.219 . . . . . . . . 261 L CA . 51335 1 165 . 1 . 1 47 47 LEU N N 15 124.164 . . . . . . . . 261 L N . 51335 1 166 . 1 . 1 48 48 SER H H 1 8.200 . . . . . . . . 262 S HN . 51335 1 167 . 1 . 1 48 48 SER C C 13 174.691 . . . . . . . . 262 S C . 51335 1 168 . 1 . 1 48 48 SER CA C 13 58.410 . . . . . . . . 262 S CA . 51335 1 169 . 1 . 1 48 48 SER N N 15 116.844 . . . . . . . . 262 S N . 51335 1 170 . 1 . 1 49 49 GLU H H 1 8.438 . . . . . . . . 263 E HN . 51335 1 171 . 1 . 1 49 49 GLU C C 13 176.644 . . . . . . . . 263 E C . 51335 1 172 . 1 . 1 49 49 GLU CA C 13 56.694 . . . . . . . . 263 E CA . 51335 1 173 . 1 . 1 49 49 GLU N N 15 123.435 . . . . . . . . 263 E N . 51335 1 174 . 1 . 1 50 50 GLU H H 1 8.390 . . . . . . . . 264 E HN . 51335 1 175 . 1 . 1 50 50 GLU C C 13 177.179 . . . . . . . . 264 E C . 51335 1 176 . 1 . 1 50 50 GLU CA C 13 56.944 . . . . . . . . 264 E CA . 51335 1 177 . 1 . 1 50 50 GLU N N 15 122.150 . . . . . . . . 264 E N . 51335 1 178 . 1 . 1 51 51 GLY H H 1 8.464 . . . . . . . . 265 G HN . 51335 1 179 . 1 . 1 51 51 GLY C C 13 174.198 . . . . . . . . 265 G C . 51335 1 180 . 1 . 1 51 51 GLY CA C 13 45.469 . . . . . . . . 265 G CA . 51335 1 181 . 1 . 1 51 51 GLY N N 15 110.630 . . . . . . . . 265 G N . 51335 1 182 . 1 . 1 52 52 GLN H H 1 8.139 . . . . . . . . 266 Q HN . 51335 1 183 . 1 . 1 52 52 GLN C C 13 175.883 . . . . . . . . 266 Q C . 51335 1 184 . 1 . 1 52 52 GLN CA C 13 55.664 . . . . . . . . 266 Q CA . 51335 1 185 . 1 . 1 52 52 GLN N N 15 119.972 . . . . . . . . 266 Q N . 51335 1 186 . 1 . 1 53 53 GLU H H 1 8.570 . . . . . . . . 267 E HN . 51335 1 187 . 1 . 1 53 53 GLU C C 13 176.318 . . . . . . . . 267 E C . 51335 1 188 . 1 . 1 53 53 GLU CA C 13 56.558 . . . . . . . . 267 E CA . 51335 1 189 . 1 . 1 53 53 GLU N N 15 122.863 . . . . . . . . 267 E N . 51335 1 190 . 1 . 1 54 54 LEU H H 1 8.346 . . . . . . . . 268 L HN . 51335 1 191 . 1 . 1 54 54 LEU C C 13 177.266 . . . . . . . . 268 L C . 51335 1 192 . 1 . 1 54 54 LEU CA C 13 54.920 . . . . . . . . 268 L CA . 51335 1 193 . 1 . 1 54 54 LEU N N 15 124.293 . . . . . . . . 268 L N . 51335 1 194 . 1 . 1 55 55 SER H H 1 8.402 . . . . . . . . 269 S HN . 51335 1 195 . 1 . 1 55 55 SER C C 13 174.338 . . . . . . . . 269 S C . 51335 1 196 . 1 . 1 55 55 SER CA C 13 57.995 . . . . . . . . 269 S CA . 51335 1 197 . 1 . 1 55 55 SER N N 15 117.639 . . . . . . . . 269 S N . 51335 1 198 . 1 . 1 56 56 ASP H H 1 8.447 . . . . . . . . 270 D HN . 51335 1 199 . 1 . 1 56 56 ASP C C 13 176.400 . . . . . . . . 270 D C . 51335 1 200 . 1 . 1 56 56 ASP CA C 13 54.501 . . . . . . . . 270 D CA . 51335 1 201 . 1 . 1 56 56 ASP N N 15 123.583 . . . . . . . . 270 D N . 51335 1 202 . 1 . 1 57 57 GLU H H 1 8.334 . . . . . . . . 271 E HN . 51335 1 203 . 1 . 1 57 57 GLU C C 13 176.333 . . . . . . . . 271 E C . 51335 1 204 . 1 . 1 57 57 GLU CA C 13 56.775 . . . . . . . . 271 E CA . 51335 1 205 . 1 . 1 57 57 GLU N N 15 121.138 . . . . . . . . 271 E N . 51335 1 206 . 1 . 1 58 58 ASP H H 1 8.300 . . . . . . . . 272 D HN . 51335 1 207 . 1 . 1 58 58 ASP C C 13 176.078 . . . . . . . . 272 D C . 51335 1 208 . 1 . 1 58 58 ASP CA C 13 54.546 . . . . . . . . 272 D CA . 51335 1 209 . 1 . 1 58 58 ASP N N 15 121.639 . . . . . . . . 272 D N . 51335 1 210 . 1 . 1 59 59 ASP H H 1 8.227 . . . . . . . . 273 D HN . 51335 1 211 . 1 . 1 59 59 ASP C C 13 176.516 . . . . . . . . 273 D C . 51335 1 212 . 1 . 1 59 59 ASP CA C 13 54.610 . . . . . . . . 273 D CA . 51335 1 213 . 1 . 1 59 59 ASP N N 15 121.656 . . . . . . . . 273 D N . 51335 1 214 . 1 . 1 60 60 GLU H H 1 8.310 . . . . . . . . 274 E HN . 51335 1 215 . 1 . 1 60 60 GLU C C 13 176.586 . . . . . . . . 274 E C . 51335 1 216 . 1 . 1 60 60 GLU CA C 13 56.991 . . . . . . . . 274 E CA . 51335 1 217 . 1 . 1 60 60 GLU N N 15 121.788 . . . . . . . . 274 E N . 51335 1 218 . 1 . 1 61 61 VAL H H 1 8.030 . . . . . . . . 275 V HN . 51335 1 219 . 1 . 1 61 61 VAL C C 13 176.083 . . . . . . . . 275 V C . 51335 1 220 . 1 . 1 61 61 VAL CA C 13 62.755 . . . . . . . . 275 V CA . 51335 1 221 . 1 . 1 61 61 VAL N N 15 121.257 . . . . . . . . 275 V N . 51335 1 222 . 1 . 1 62 62 TYR H H 1 8.143 . . . . . . . . 276 Y HN . 51335 1 223 . 1 . 1 62 62 TYR C C 13 175.573 . . . . . . . . 276 Y C . 51335 1 224 . 1 . 1 62 62 TYR CA C 13 58.015 . . . . . . . . 276 Y CA . 51335 1 225 . 1 . 1 62 62 TYR N N 15 124.217 . . . . . . . . 276 Y N . 51335 1 226 . 1 . 1 63 63 GLN H H 1 8.142 . . . . . . . . 277 Q HN . 51335 1 227 . 1 . 1 63 63 GLN C C 13 175.432 . . . . . . . . 277 Q C . 51335 1 228 . 1 . 1 63 63 GLN CA C 13 55.517 . . . . . . . . 277 Q CA . 51335 1 229 . 1 . 1 63 63 GLN N N 15 122.658 . . . . . . . . 277 Q N . 51335 1 230 . 1 . 1 64 64 VAL H H 1 8.105 . . . . . . . . 278 V HN . 51335 1 231 . 1 . 1 64 64 VAL C C 13 176.190 . . . . . . . . 278 V C . 51335 1 232 . 1 . 1 64 64 VAL CA C 13 62.392 . . . . . . . . 278 V CA . 51335 1 233 . 1 . 1 64 64 VAL N N 15 122.081 . . . . . . . . 278 V N . 51335 1 234 . 1 . 1 65 65 THR H H 1 8.232 . . . . . . . . 279 T HN . 51335 1 235 . 1 . 1 65 65 THR CA C 13 62.355 . . . . . . . . 279 T CA . 51335 1 236 . 1 . 1 65 65 THR N N 15 119.930 . . . . . . . . 279 T N . 51335 1 237 . 1 . 1 66 66 VAL C C 13 175.490 . . . . . . . . 280 V C . 51335 1 238 . 1 . 1 66 66 VAL CA C 13 62.091 . . . . . . . . 280 V CA . 51335 1 239 . 1 . 1 67 67 TYR H H 1 8.290 . . . . . . . . 281 Y HN . 51335 1 240 . 1 . 1 67 67 TYR CA C 13 58.022 . . . . . . . . 281 Y CA . 51335 1 241 . 1 . 1 67 67 TYR N N 15 125.343 . . . . . . . . 281 Y N . 51335 1 242 . 1 . 1 68 68 GLN C C 13 175.103 . . . . . . . . 282 Q C . 51335 1 243 . 1 . 1 68 68 GLN CA C 13 55.309 . . . . . . . . 282 Q CA . 51335 1 244 . 1 . 1 69 69 ALA H H 1 8.360 . . . . . . . . 283 A HN . 51335 1 245 . 1 . 1 69 69 ALA C C 13 178.197 . . . . . . . . 283 A C . 51335 1 246 . 1 . 1 69 69 ALA CA C 13 52.749 . . . . . . . . 283 A CA . 51335 1 247 . 1 . 1 69 69 ALA N N 15 126.498 . . . . . . . . 283 A N . 51335 1 248 . 1 . 1 70 70 GLY H H 1 8.402 . . . . . . . . 284 G HN . 51335 1 249 . 1 . 1 70 70 GLY C C 13 174.230 . . . . . . . . 284 G C . 51335 1 250 . 1 . 1 70 70 GLY CA C 13 45.188 . . . . . . . . 284 G CA . 51335 1 251 . 1 . 1 70 70 GLY N N 15 108.820 . . . . . . . . 284 G N . 51335 1 252 . 1 . 1 71 71 GLU H H 1 8.284 . . . . . . . . 285 E HN . 51335 1 253 . 1 . 1 71 71 GLU C C 13 176.655 . . . . . . . . 285 E C . 51335 1 254 . 1 . 1 71 71 GLU CA C 13 56.624 . . . . . . . . 285 E CA . 51335 1 255 . 1 . 1 71 71 GLU N N 15 120.979 . . . . . . . . 285 E N . 51335 1 256 . 1 . 1 72 72 SER H H 1 8.393 . . . . . . . . 286 S HN . 51335 1 257 . 1 . 1 72 72 SER C C 13 174.288 . . . . . . . . 286 S C . 51335 1 258 . 1 . 1 72 72 SER CA C 13 58.226 . . . . . . . . 286 S CA . 51335 1 259 . 1 . 1 72 72 SER N N 15 116.751 . . . . . . . . 286 S N . 51335 1 260 . 1 . 1 73 73 ASP H H 1 8.405 . . . . . . . . 287 D HN . 51335 1 261 . 1 . 1 73 73 ASP C C 13 176.518 . . . . . . . . 287 D C . 51335 1 262 . 1 . 1 73 73 ASP CA C 13 54.502 . . . . . . . . 287 D CA . 51335 1 263 . 1 . 1 73 73 ASP N N 15 123.138 . . . . . . . . 287 D N . 51335 1 264 . 1 . 1 74 74 THR H H 1 8.075 . . . . . . . . 288 T HN . 51335 1 265 . 1 . 1 74 74 THR C C 13 174.464 . . . . . . . . 288 T C . 51335 1 266 . 1 . 1 74 74 THR CA C 13 61.921 . . . . . . . . 288 T CA . 51335 1 267 . 1 . 1 74 74 THR N N 15 114.039 . . . . . . . . 288 T N . 51335 1 268 . 1 . 1 75 75 ASP H H 1 8.291 . . . . . . . . 289 D HN . 51335 1 269 . 1 . 1 75 75 ASP C C 13 176.090 . . . . . . . . 289 D C . 51335 1 270 . 1 . 1 75 75 ASP CA C 13 54.575 . . . . . . . . 289 D CA . 51335 1 271 . 1 . 1 75 75 ASP N N 15 123.342 . . . . . . . . 289 D N . 51335 1 272 . 1 . 1 76 76 SER H H 1 8.100 . . . . . . . . 290 S HN . 51335 1 273 . 1 . 1 76 76 SER C C 13 174.025 . . . . . . . . 290 S C . 51335 1 274 . 1 . 1 76 76 SER CA C 13 58.206 . . . . . . . . 290 S CA . 51335 1 275 . 1 . 1 76 76 SER N N 15 116.230 . . . . . . . . 290 S N . 51335 1 276 . 1 . 1 77 77 PHE H H 1 8.223 . . . . . . . . 291 F HN . 51335 1 277 . 1 . 1 77 77 PHE C C 13 175.396 . . . . . . . . 291 F C . 51335 1 278 . 1 . 1 77 77 PHE CA C 13 57.651 . . . . . . . . 291 F CA . 51335 1 279 . 1 . 1 77 77 PHE N N 15 122.808 . . . . . . . . 291 F N . 51335 1 280 . 1 . 1 78 78 GLU H H 1 8.205 . . . . . . . . 292 E HN . 51335 1 281 . 1 . 1 78 78 GLU C C 13 175.754 . . . . . . . . 292 E C . 51335 1 282 . 1 . 1 78 78 GLU CA C 13 56.112 . . . . . . . . 292 E CA . 51335 1 283 . 1 . 1 78 78 GLU N N 15 123.386 . . . . . . . . 292 E N . 51335 1 284 . 1 . 1 79 79 GLU H H 1 8.314 . . . . . . . . 293 E HN . 51335 1 285 . 1 . 1 79 79 GLU C C 13 175.845 . . . . . . . . 293 E C . 51335 1 286 . 1 . 1 79 79 GLU CA C 13 56.151 . . . . . . . . 293 E CA . 51335 1 287 . 1 . 1 79 79 GLU N N 15 122.843 . . . . . . . . 293 E N . 51335 1 288 . 1 . 1 80 80 ASP H H 1 8.509 . . . . . . . . 294 D HN . 51335 1 289 . 1 . 1 80 80 ASP CA C 13 52.340 . . . . . . . . 294 D CA . 51335 1 290 . 1 . 1 80 80 ASP N N 15 124.009 . . . . . . . . 294 D N . 51335 1 291 . 1 . 1 81 81 PRO C C 13 177.164 . . . . . . . . 295 P C . 51335 1 292 . 1 . 1 81 81 PRO CA C 13 63.350 . . . . . . . . 295 P CA . 51335 1 293 . 1 . 1 82 82 GLU H H 1 8.450 . . . . . . . . 296 E HN . 51335 1 294 . 1 . 1 82 82 GLU C C 13 176.739 . . . . . . . . 296 E C . 51335 1 295 . 1 . 1 82 82 GLU CA C 13 56.812 . . . . . . . . 296 E CA . 51335 1 296 . 1 . 1 82 82 GLU N N 15 120.702 . . . . . . . . 296 E N . 51335 1 297 . 1 . 1 83 83 ILE H H 1 7.950 . . . . . . . . 297 I HN . 51335 1 298 . 1 . 1 83 83 ILE C C 13 176.148 . . . . . . . . 297 I C . 51335 1 299 . 1 . 1 83 83 ILE CA C 13 61.109 . . . . . . . . 297 I CA . 51335 1 300 . 1 . 1 83 83 ILE N N 15 121.988 . . . . . . . . 297 I N . 51335 1 301 . 1 . 1 84 84 SER H H 1 8.302 . . . . . . . . 298 S HN . 51335 1 302 . 1 . 1 84 84 SER C C 13 174.426 . . . . . . . . 298 S C . 51335 1 303 . 1 . 1 84 84 SER CA C 13 58.109 . . . . . . . . 298 S CA . 51335 1 304 . 1 . 1 84 84 SER N N 15 120.288 . . . . . . . . 298 S N . 51335 1 305 . 1 . 1 85 85 LEU H H 1 8.308 . . . . . . . . 299 L HN . 51335 1 306 . 1 . 1 85 85 LEU C C 13 176.165 . . . . . . . . 299 L C . 51335 1 307 . 1 . 1 85 85 LEU CA C 13 55.028 . . . . . . . . 299 L CA . 51335 1 308 . 1 . 1 85 85 LEU N N 15 126.015 . . . . . . . . 299 L N . 51335 1 309 . 1 . 1 86 86 ALA H H 1 7.803 . . . . . . . . 300 A HN . 51335 1 310 . 1 . 1 86 86 ALA CA C 13 53.849 . . . . . . . . 300 A CA . 51335 1 311 . 1 . 1 86 86 ALA N N 15 115.461 . . . . . . . . 300 A N . 51335 1 stop_ save_