data_52289 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52289 _Entry.Title ; Mdm2aa111-333 phosphorylated by CK1d ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-01-28 _Entry.Accession_date 2024-01-28 _Entry.Last_release_date 2024-01-29 _Entry.Original_release_date 2024-01-29 _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 ; Mdm2 aa111-333 C127A-C200A-C206A-C207A with 14 phosphorylation executed by CK1d; One supplementary Glycine in N-terminal, remaining from Tev-motif (ENLYFQG) after cleavage by Tev-protease. ; _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 Yingyue Luo . . . 0009-0006-7344-0885 52289 2 Francois-Xavier Theillet . . . 0000-0002-3264-210X 52289 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52289 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 528 52289 '15N chemical shifts' 175 52289 '1H chemical shifts' 175 52289 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 . . 2024-02-02 . original BMRB . 52289 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52289 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural characterization of the MDM2 NLS/NES/arrestin-binding/acidic domain in phospho- and unmodified-forms ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 . _Citation.Page_last . _Citation.Year . _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 Yingyue Luo . . . . 52289 1 2 Francois-Xavier Theillet . . . . 52289 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID CK1delta 52289 1 'E3 ubiquitin-ligase' 52289 1 Mdm2 52289 1 'intrinsically disordered proteins' 52289 1 kinase 52289 1 p53 52289 1 phosphorylation 52289 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52289 _Assembly.ID 1 _Assembly.Name 'Mdm2aa111-333 phosphorylated by CK1d' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Mdm2aa111-333 phosphorylated by CK1d' 1 $entity_1 . . yes native no no . . . 52289 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52289 _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 ; GNQQESSDSGTSVSENRAHL EGGSDQKDLVQELQEEKPSS SHLVSRPSTSSRRRAISETE ENSDELSGERQRKRHKSDSI SLXFDESLALAVIREIAAER SSSSEXTGXPXNPDLDAGVX EHSGDWLDQDXVXDQFXVEF EVEXLDXEDYXLXEEGQELS DEDDEVYQVXVYQAGEXDTD SFEEDPEISLADYWKCTSCN EMNPPLPSHCNRCWALRENW LPED ; _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 yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 224 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation C127A-C200A-C206A-C207A _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'One supplementary Glycine in N-terminal, remaining from Tev-motif (ENLYFQG) after cleavage by Tev-protease.' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'E3-ubiquitin ligase' 52289 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 110 GLY . 52289 1 2 111 ASN . 52289 1 3 112 GLN . 52289 1 4 113 GLN . 52289 1 5 114 GLU . 52289 1 6 115 SER . 52289 1 7 116 SER . 52289 1 8 117 ASP . 52289 1 9 118 SER . 52289 1 10 119 GLY . 52289 1 11 120 THR . 52289 1 12 121 SER . 52289 1 13 122 VAL . 52289 1 14 123 SER . 52289 1 15 124 GLU . 52289 1 16 125 ASN . 52289 1 17 126 ARG . 52289 1 18 127 ALA . 52289 1 19 128 HIS . 52289 1 20 129 LEU . 52289 1 21 130 GLU . 52289 1 22 131 GLY . 52289 1 23 132 GLY . 52289 1 24 133 SER . 52289 1 25 134 ASP . 52289 1 26 135 GLN . 52289 1 27 136 LYS . 52289 1 28 137 ASP . 52289 1 29 138 LEU . 52289 1 30 139 VAL . 52289 1 31 140 GLN . 52289 1 32 141 GLU . 52289 1 33 142 LEU . 52289 1 34 143 GLN . 52289 1 35 144 GLU . 52289 1 36 145 GLU . 52289 1 37 146 LYS . 52289 1 38 147 PRO . 52289 1 39 148 SER . 52289 1 40 149 SER . 52289 1 41 150 SER . 52289 1 42 151 HIS . 52289 1 43 152 LEU . 52289 1 44 153 VAL . 52289 1 45 154 SER . 52289 1 46 155 ARG . 52289 1 47 156 PRO . 52289 1 48 157 SER . 52289 1 49 158 THR . 52289 1 50 159 SER . 52289 1 51 160 SER . 52289 1 52 161 ARG . 52289 1 53 162 ARG . 52289 1 54 163 ARG . 52289 1 55 164 ALA . 52289 1 56 165 ILE . 52289 1 57 166 SER . 52289 1 58 167 GLU . 52289 1 59 168 THR . 52289 1 60 169 GLU . 52289 1 61 170 GLU . 52289 1 62 171 ASN . 52289 1 63 172 SER . 52289 1 64 173 ASP . 52289 1 65 174 GLU . 52289 1 66 175 LEU . 52289 1 67 176 SER . 52289 1 68 177 GLY . 52289 1 69 178 GLU . 52289 1 70 179 ARG . 52289 1 71 180 GLN . 52289 1 72 181 ARG . 52289 1 73 182 LYS . 52289 1 74 183 ARG . 52289 1 75 184 HIS . 52289 1 76 185 LYS . 52289 1 77 186 SER . 52289 1 78 187 ASP . 52289 1 79 188 SER . 52289 1 80 189 ILE . 52289 1 81 190 SER . 52289 1 82 191 LEU . 52289 1 83 192 SEP . 52289 1 84 193 PHE . 52289 1 85 194 ASP . 52289 1 86 195 GLU . 52289 1 87 196 SER . 52289 1 88 197 LEU . 52289 1 89 198 ALA . 52289 1 90 199 LEU . 52289 1 91 200 ALA . 52289 1 92 201 VAL . 52289 1 93 202 ILE . 52289 1 94 203 ARG . 52289 1 95 204 GLU . 52289 1 96 205 ILE . 52289 1 97 206 ALA . 52289 1 98 207 ALA . 52289 1 99 208 GLU . 52289 1 100 209 ARG . 52289 1 101 210 SER . 52289 1 102 211 SER . 52289 1 103 212 SER . 52289 1 104 213 SER . 52289 1 105 214 GLU . 52289 1 106 215 SEP . 52289 1 107 216 THR . 52289 1 108 217 GLY . 52289 1 109 218 TPO . 52289 1 110 219 PRO . 52289 1 111 220 SEP . 52289 1 112 221 ASN . 52289 1 113 222 PRO . 52289 1 114 223 ASP . 52289 1 115 224 LEU . 52289 1 116 225 ASP . 52289 1 117 226 ALA . 52289 1 118 227 GLY . 52289 1 119 228 VAL . 52289 1 120 229 SEP . 52289 1 121 230 GLU . 52289 1 122 231 HIS . 52289 1 123 232 SER . 52289 1 124 233 GLY . 52289 1 125 234 ASP . 52289 1 126 235 TRP . 52289 1 127 236 LEU . 52289 1 128 237 ASP . 52289 1 129 238 GLN . 52289 1 130 239 ASP . 52289 1 131 240 SEP . 52289 1 132 241 VAL . 52289 1 133 242 SEP . 52289 1 134 243 ASP . 52289 1 135 244 GLN . 52289 1 136 245 PHE . 52289 1 137 246 SEP . 52289 1 138 247 VAL . 52289 1 139 248 GLU . 52289 1 140 249 PHE . 52289 1 141 250 GLU . 52289 1 142 251 VAL . 52289 1 143 252 GLU . 52289 1 144 253 SEP . 52289 1 145 254 LEU . 52289 1 146 255 ASP . 52289 1 147 256 SEP . 52289 1 148 257 GLU . 52289 1 149 258 ASP . 52289 1 150 259 TYR . 52289 1 151 260 SEP . 52289 1 152 261 LEU . 52289 1 153 262 SEP . 52289 1 154 263 GLU . 52289 1 155 264 GLU . 52289 1 156 265 GLY . 52289 1 157 266 GLN . 52289 1 158 267 GLU . 52289 1 159 268 LEU . 52289 1 160 269 SER . 52289 1 161 270 ASP . 52289 1 162 271 GLU . 52289 1 163 272 ASP . 52289 1 164 273 ASP . 52289 1 165 274 GLU . 52289 1 166 275 VAL . 52289 1 167 276 TYR . 52289 1 168 277 GLN . 52289 1 169 278 VAL . 52289 1 170 279 TPO . 52289 1 171 280 VAL . 52289 1 172 281 TYR . 52289 1 173 282 GLN . 52289 1 174 283 ALA . 52289 1 175 284 GLY . 52289 1 176 285 GLU . 52289 1 177 286 SEP . 52289 1 178 287 ASP . 52289 1 179 288 THR . 52289 1 180 289 ASP . 52289 1 181 290 SER . 52289 1 182 291 PHE . 52289 1 183 292 GLU . 52289 1 184 293 GLU . 52289 1 185 294 ASP . 52289 1 186 295 PRO . 52289 1 187 296 GLU . 52289 1 188 297 ILE . 52289 1 189 298 SER . 52289 1 190 299 LEU . 52289 1 191 300 ALA . 52289 1 192 301 ASP . 52289 1 193 302 TYR . 52289 1 194 303 TRP . 52289 1 195 304 LYS . 52289 1 196 305 CYS . 52289 1 197 306 THR . 52289 1 198 307 SER . 52289 1 199 308 CYS . 52289 1 200 309 ASN . 52289 1 201 310 GLU . 52289 1 202 311 MET . 52289 1 203 312 ASN . 52289 1 204 313 PRO . 52289 1 205 314 PRO . 52289 1 206 315 LEU . 52289 1 207 316 PRO . 52289 1 208 317 SER . 52289 1 209 318 HIS . 52289 1 210 319 CYS . 52289 1 211 320 ASN . 52289 1 212 321 ARG . 52289 1 213 322 CYS . 52289 1 214 323 TRP . 52289 1 215 324 ALA . 52289 1 216 325 LEU . 52289 1 217 326 ARG . 52289 1 218 327 GLU . 52289 1 219 328 ASN . 52289 1 220 329 TRP . 52289 1 221 330 LEU . 52289 1 222 331 PRO . 52289 1 223 332 GLU . 52289 1 224 333 ASP . 52289 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 . GLY 1 1 52289 1 . ASN 2 2 52289 1 . GLN 3 3 52289 1 . GLN 4 4 52289 1 . GLU 5 5 52289 1 . SER 6 6 52289 1 . SER 7 7 52289 1 . ASP 8 8 52289 1 . SER 9 9 52289 1 . GLY 10 10 52289 1 . THR 11 11 52289 1 . SER 12 12 52289 1 . VAL 13 13 52289 1 . SER 14 14 52289 1 . GLU 15 15 52289 1 . ASN 16 16 52289 1 . ARG 17 17 52289 1 . ALA 18 18 52289 1 . HIS 19 19 52289 1 . LEU 20 20 52289 1 . GLU 21 21 52289 1 . GLY 22 22 52289 1 . GLY 23 23 52289 1 . SER 24 24 52289 1 . ASP 25 25 52289 1 . GLN 26 26 52289 1 . LYS 27 27 52289 1 . ASP 28 28 52289 1 . LEU 29 29 52289 1 . VAL 30 30 52289 1 . GLN 31 31 52289 1 . GLU 32 32 52289 1 . LEU 33 33 52289 1 . GLN 34 34 52289 1 . GLU 35 35 52289 1 . GLU 36 36 52289 1 . LYS 37 37 52289 1 . PRO 38 38 52289 1 . SER 39 39 52289 1 . SER 40 40 52289 1 . SER 41 41 52289 1 . HIS 42 42 52289 1 . LEU 43 43 52289 1 . VAL 44 44 52289 1 . SER 45 45 52289 1 . ARG 46 46 52289 1 . PRO 47 47 52289 1 . SER 48 48 52289 1 . THR 49 49 52289 1 . SER 50 50 52289 1 . SER 51 51 52289 1 . ARG 52 52 52289 1 . ARG 53 53 52289 1 . ARG 54 54 52289 1 . ALA 55 55 52289 1 . ILE 56 56 52289 1 . SER 57 57 52289 1 . GLU 58 58 52289 1 . THR 59 59 52289 1 . GLU 60 60 52289 1 . GLU 61 61 52289 1 . ASN 62 62 52289 1 . SER 63 63 52289 1 . ASP 64 64 52289 1 . GLU 65 65 52289 1 . LEU 66 66 52289 1 . SER 67 67 52289 1 . GLY 68 68 52289 1 . GLU 69 69 52289 1 . ARG 70 70 52289 1 . GLN 71 71 52289 1 . ARG 72 72 52289 1 . LYS 73 73 52289 1 . ARG 74 74 52289 1 . HIS 75 75 52289 1 . LYS 76 76 52289 1 . SER 77 77 52289 1 . ASP 78 78 52289 1 . SER 79 79 52289 1 . ILE 80 80 52289 1 . SER 81 81 52289 1 . LEU 82 82 52289 1 . SEP 83 83 52289 1 . PHE 84 84 52289 1 . ASP 85 85 52289 1 . GLU 86 86 52289 1 . SER 87 87 52289 1 . LEU 88 88 52289 1 . ALA 89 89 52289 1 . LEU 90 90 52289 1 . ALA 91 91 52289 1 . VAL 92 92 52289 1 . ILE 93 93 52289 1 . ARG 94 94 52289 1 . GLU 95 95 52289 1 . ILE 96 96 52289 1 . ALA 97 97 52289 1 . ALA 98 98 52289 1 . GLU 99 99 52289 1 . ARG 100 100 52289 1 . SER 101 101 52289 1 . SER 102 102 52289 1 . SER 103 103 52289 1 . SER 104 104 52289 1 . GLU 105 105 52289 1 . SEP 106 106 52289 1 . THR 107 107 52289 1 . GLY 108 108 52289 1 . TPO 109 109 52289 1 . PRO 110 110 52289 1 . SEP 111 111 52289 1 . ASN 112 112 52289 1 . PRO 113 113 52289 1 . ASP 114 114 52289 1 . LEU 115 115 52289 1 . ASP 116 116 52289 1 . ALA 117 117 52289 1 . GLY 118 118 52289 1 . VAL 119 119 52289 1 . SEP 120 120 52289 1 . GLU 121 121 52289 1 . HIS 122 122 52289 1 . SER 123 123 52289 1 . GLY 124 124 52289 1 . ASP 125 125 52289 1 . TRP 126 126 52289 1 . LEU 127 127 52289 1 . ASP 128 128 52289 1 . GLN 129 129 52289 1 . ASP 130 130 52289 1 . SEP 131 131 52289 1 . VAL 132 132 52289 1 . SEP 133 133 52289 1 . ASP 134 134 52289 1 . GLN 135 135 52289 1 . PHE 136 136 52289 1 . SEP 137 137 52289 1 . VAL 138 138 52289 1 . GLU 139 139 52289 1 . PHE 140 140 52289 1 . GLU 141 141 52289 1 . VAL 142 142 52289 1 . GLU 143 143 52289 1 . SEP 144 144 52289 1 . LEU 145 145 52289 1 . ASP 146 146 52289 1 . SEP 147 147 52289 1 . GLU 148 148 52289 1 . ASP 149 149 52289 1 . TYR 150 150 52289 1 . SEP 151 151 52289 1 . LEU 152 152 52289 1 . SEP 153 153 52289 1 . GLU 154 154 52289 1 . GLU 155 155 52289 1 . GLY 156 156 52289 1 . GLN 157 157 52289 1 . GLU 158 158 52289 1 . LEU 159 159 52289 1 . SER 160 160 52289 1 . ASP 161 161 52289 1 . GLU 162 162 52289 1 . ASP 163 163 52289 1 . ASP 164 164 52289 1 . GLU 165 165 52289 1 . VAL 166 166 52289 1 . TYR 167 167 52289 1 . GLN 168 168 52289 1 . VAL 169 169 52289 1 . TPO 170 170 52289 1 . VAL 171 171 52289 1 . TYR 172 172 52289 1 . GLN 173 173 52289 1 . ALA 174 174 52289 1 . GLY 175 175 52289 1 . GLU 176 176 52289 1 . SEP 177 177 52289 1 . ASP 178 178 52289 1 . THR 179 179 52289 1 . ASP 180 180 52289 1 . SER 181 181 52289 1 . PHE 182 182 52289 1 . GLU 183 183 52289 1 . GLU 184 184 52289 1 . ASP 185 185 52289 1 . PRO 186 186 52289 1 . GLU 187 187 52289 1 . ILE 188 188 52289 1 . SER 189 189 52289 1 . LEU 190 190 52289 1 . ALA 191 191 52289 1 . ASP 192 192 52289 1 . TYR 193 193 52289 1 . TRP 194 194 52289 1 . LYS 195 195 52289 1 . CYS 196 196 52289 1 . THR 197 197 52289 1 . SER 198 198 52289 1 . CYS 199 199 52289 1 . ASN 200 200 52289 1 . GLU 201 201 52289 1 . MET 202 202 52289 1 . ASN 203 203 52289 1 . PRO 204 204 52289 1 . PRO 205 205 52289 1 . LEU 206 206 52289 1 . PRO 207 207 52289 1 . SER 208 208 52289 1 . HIS 209 209 52289 1 . CYS 210 210 52289 1 . ASN 211 211 52289 1 . ARG 212 212 52289 1 . CYS 213 213 52289 1 . TRP 214 214 52289 1 . ALA 215 215 52289 1 . LEU 216 216 52289 1 . ARG 217 217 52289 1 . GLU 218 218 52289 1 . ASN 219 219 52289 1 . TRP 220 220 52289 1 . LEU 221 221 52289 1 . PRO 222 222 52289 1 . GLU 223 223 52289 1 . ASP 224 224 52289 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52289 _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 . . . . . . . . . . . . . 52289 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 52289 _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-28a(+) . . . 52289 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_SEP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SEP _Chem_comp.Entry_ID 52289 _Chem_comp.ID SEP _Chem_comp.Provenance PDB _Chem_comp.Name PHOSPHOSERINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code SEP _Chem_comp.PDB_code SEP _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 S _Chem_comp.Three_letter_code SEP _Chem_comp.Number_atoms_all 19 _Chem_comp.Number_atoms_nh 11 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/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 SER _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 PHOSPHONOSERINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H8 N O6 P' _Chem_comp.Formula_weight 185.072 _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 1BX6 _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 BZQFBWGGLXLEPQ-REOHCLBHSA-N InChIKey InChI 1.03 52289 SEP C(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 52289 SEP C([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52289 SEP InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 InChI InChI 1.03 52289 SEP N[C@@H](CO[P](O)(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 52289 SEP N[CH](CO[P](O)(O)=O)C(O)=O SMILES CACTVS 3.341 52289 SEP O=P(O)(O)OCC(C(=O)O)N SMILES ACDLabs 10.04 52289 SEP 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 '(2S)-2-amino-3-phosphonooxy-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 52289 SEP O-phosphono-L-serine 'SYSTEMATIC NAME' ACDLabs 10.04 52289 SEP 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 N N N N . N . . N 0 . . . 1 N N . . . . 12.751 . 44.134 . -4.949 . 1.855 0.421 1.751 1 . 52289 SEP CA CA CA CA . C . . S 0 . . . 1 N N . . . . 12.373 . 44.600 . -6.265 . 0.401 0.620 1.687 2 . 52289 SEP CB CB CB CB . C . . N 0 . . . 1 N N . . . . 11.077 . 45.353 . -6.305 . -0.139 0.015 0.391 3 . 52289 SEP OG OG OG OG . O . . N 0 . . . 1 N N . . . . 10.895 . 45.809 . -7.608 . 0.477 0.655 -0.727 4 . 52289 SEP C C C C . C . . N 0 . . . 1 N N . . . . 13.435 . 45.364 . -6.941 . -0.249 -0.053 2.867 5 . 52289 SEP O O O O . O . . N 0 . . . 1 N N . . . . 14.373 . 45.871 . -6.303 . 0.254 -1.038 3.354 6 . 52289 SEP OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 13.281 . 45.410 . -8.244 . -1.389 0.439 3.377 7 . 52289 SEP P P P P . P . . N 0 . . . 1 N N . . . . 9.607 . 45.328 . -8.384 . -0.135 -0.027 -2.050 8 . 52289 SEP O1P O1P O1P O1P . O . . N 0 . . . 1 N N . . . . 9.500 . 46.086 . -9.633 . -1.601 0.172 -2.074 9 . 52289 SEP O2P O2P O2P O2P . O . . N 0 . . . 1 N N . . . . 9.829 . 43.907 . -8.669 . 0.520 0.649 -3.356 10 . 52289 SEP O3P O3P O3P O3P . O . . N 0 . . . 1 N N . . . . 8.402 . 45.541 . -7.535 . 0.191 -1.603 -2.041 11 . 52289 SEP H H H H . H . . N 0 . . . 1 N N . . . . 13.632 . 43.621 . -4.921 . 2.237 0.796 0.895 12 . 52289 SEP H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . 12.001 . 43.575 . -4.540 . 2.013 -0.574 1.727 13 . 52289 SEP HA HA HA HA . H . . N 0 . . . 1 N N . . . . 12.213 . 43.656 . -6.837 . 0.179 1.687 1.711 14 . 52289 SEP HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 10.214 . 44.753 . -5.930 . 0.082 -1.051 0.367 15 . 52289 SEP HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 11.026 . 46.170 . -5.548 . -1.218 0.163 0.344 16 . 52289 SEP HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 13.966 . 45.902 . -8.680 . -1.807 0.006 4.134 17 . 52289 SEP HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 N N . . . . 9.054 . 43.617 . -9.135 . 0.127 0.212 -4.124 18 . 52289 SEP HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 N N . . . . 7.627 . 45.251 . -8.001 . 1.154 -1.689 -2.025 19 . 52289 SEP 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 . SING N CA N N 1 . 52289 SEP 2 . SING N H N N 2 . 52289 SEP 3 . SING N H2 N N 3 . 52289 SEP 4 . SING CA CB N N 4 . 52289 SEP 5 . SING CA C N N 5 . 52289 SEP 6 . SING CA HA N N 6 . 52289 SEP 7 . SING CB OG N N 7 . 52289 SEP 8 . SING CB HB2 N N 8 . 52289 SEP 9 . SING CB HB3 N N 9 . 52289 SEP 10 . SING OG P N N 10 . 52289 SEP 11 . DOUB C O N N 11 . 52289 SEP 12 . SING C OXT N N 12 . 52289 SEP 13 . SING OXT HXT N N 13 . 52289 SEP 14 . DOUB P O1P N N 14 . 52289 SEP 15 . SING P O2P N N 15 . 52289 SEP 16 . SING P O3P N N 16 . 52289 SEP 17 . SING O2P HOP2 N N 17 . 52289 SEP 18 . SING O3P HOP3 N N 18 . 52289 SEP stop_ save_ save_chem_comp_TPO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TPO _Chem_comp.Entry_ID 52289 _Chem_comp.ID TPO _Chem_comp.Provenance PDB _Chem_comp.Name PHOSPHOTHREONINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code TPO _Chem_comp.PDB_code TPO _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 T _Chem_comp.Three_letter_code TPO _Chem_comp.Number_atoms_all 22 _Chem_comp.Number_atoms_nh 12 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/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 THR _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 PHOSPHONOTHREONINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H10 N O6 P' _Chem_comp.Formula_weight 199.099 _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 1FMO _Chem_comp.Processing_site EBI _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 CC(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 52289 TPO C[C@@H](O[P](O)(O)=O)[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 52289 TPO C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52289 TPO C[CH](O[P](O)(O)=O)[CH](N)C(O)=O SMILES CACTVS 3.341 52289 TPO InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1 InChI InChI 1.03 52289 TPO O=P(O)(O)OC(C(N)C(=O)O)C SMILES ACDLabs 10.04 52289 TPO USRGIUJOYOXOQJ-GBXIJSLDSA-N InChIKey InChI 1.03 52289 TPO 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 '(2S,3R)-2-amino-3-phosphonooxy-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 52289 TPO O-phosphono-L-threonine 'SYSTEMATIC NAME' ACDLabs 10.04 52289 TPO 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 N N N N . N . . N 0 . . . 1 N N . . . . 21.891 . 2.133 . -14.748 . 1.153 -1.040 2.377 1 . 52289 TPO CA CA CA CA . C . . S 0 . . . 1 N N . . . . 22.318 . 2.994 . -13.673 . 0.572 0.199 1.844 2 . 52289 TPO CB CB CB CB . C . . R 0 . . . 1 N N . . . . 21.313 . 4.075 . -13.361 . 1.111 0.449 0.434 3 . 52289 TPO CG2 CG2 CG2 CG2 . C . . N 0 . . . 1 N N . . . . 21.837 . 5.045 . -12.302 . 2.634 0.580 0.485 4 . 52289 TPO OG1 OG1 OG1 OG1 . O . . N 0 . . . 1 N N . . . . 20.898 . 4.716 . -14.523 . 0.755 -0.645 -0.412 5 . 52289 TPO P P P P . P . . N 0 . . . 1 N N . . . . 19.424 . 4.424 . -14.993 . -0.142 -0.039 -1.603 6 . 52289 TPO O1P O1P O1P O1P . O . . N 0 . . . 1 N N . . . . 19.358 . 5.014 . -16.321 . 0.644 0.968 -2.350 7 . 52289 TPO O2P O2P O2P O2P . O . . N 0 . . . 1 N N . . . . 19.243 . 2.986 . -14.834 . -0.580 -1.224 -2.601 8 . 52289 TPO O3P O3P O3P O3P . O . . N 0 . . . 1 N N . . . . 18.506 . 5.082 . -14.021 . -1.456 0.656 -0.985 9 . 52289 TPO C C C C . C . . N 0 . . . 1 N N . . . . 22.539 . 2.278 . -12.384 . -0.927 0.070 1.794 10 . 52289 TPO O O O O . O . . N 0 . . . 1 N N . . . . 21.778 . 1.390 . -12.005 . -1.435 -1.012 1.626 11 . 52289 TPO OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 23.582 . 2.721 . -11.720 . -1.700 1.159 1.935 12 . 52289 TPO H H H H . H . . N 0 . . . 1 N N . . . . 22.570 . 1.402 . -14.958 . 2.154 -0.949 2.296 13 . 52289 TPO H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . 21.663 . 2.673 . -15.582 . 0.877 -1.782 1.751 14 . 52289 TPO HA HA HA HA . H . . N 0 . . . 1 N N . . . . 23.275 . 3.418 . -14.056 . 0.844 1.034 2.490 15 . 52289 TPO HB HB HB HB . H . . N 0 . . . 1 N N . . . . 20.410 . 3.593 . -12.916 . 0.680 1.369 0.039 16 . 52289 TPO HG21 HG21 HG21 1HG2 . H . . N 0 . . . 0 N N . . . . 21.094 . 5.844 . -12.071 . 3.065 -0.339 0.881 17 . 52289 TPO HG22 HG22 HG22 2HG2 . H . . N 0 . . . 0 N N . . . . 22.154 . 4.506 . -11.378 . 3.018 0.758 -0.518 18 . 52289 TPO HG23 HG23 HG23 3HG2 . H . . N 0 . . . 0 N N . . . . 22.821 . 5.477 . -12.598 . 2.906 1.415 1.131 19 . 52289 TPO HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 N N . . . . 18.353 . 2.809 . -15.117 . -1.114 -0.819 -3.298 20 . 52289 TPO HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 N N . . . . 17.616 . 4.905 . -14.304 . -1.938 -0.033 -0.509 21 . 52289 TPO HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 23.722 . 2.264 . -10.898 . -2.662 1.076 1.902 22 . 52289 TPO 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 . SING N CA N N 1 . 52289 TPO 2 . SING N H N N 2 . 52289 TPO 3 . SING N H2 N N 3 . 52289 TPO 4 . SING CA CB N N 4 . 52289 TPO 5 . SING CA C N N 5 . 52289 TPO 6 . SING CA HA N N 6 . 52289 TPO 7 . SING CB CG2 N N 7 . 52289 TPO 8 . SING CB OG1 N N 8 . 52289 TPO 9 . SING CB HB N N 9 . 52289 TPO 10 . SING CG2 HG21 N N 10 . 52289 TPO 11 . SING CG2 HG22 N N 11 . 52289 TPO 12 . SING CG2 HG23 N N 12 . 52289 TPO 13 . SING OG1 P N N 13 . 52289 TPO 14 . DOUB P O1P N N 14 . 52289 TPO 15 . SING P O2P N N 15 . 52289 TPO 16 . SING P O3P N N 16 . 52289 TPO 17 . SING O2P HOP2 N N 17 . 52289 TPO 18 . SING O3P HOP3 N N 18 . 52289 TPO 19 . DOUB C O N N 19 . 52289 TPO 20 . SING C OXT N N 20 . 52289 TPO 21 . SING OXT HXT N N 21 . 52289 TPO stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52289 _Sample.ID 1 _Sample.Name 'Mdm2aa111-333 phosphorylated by CK1d' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 'Mdm2aa111-333 phosphorylated by CK1d' '[U-98% 13C; U-98% 15N]' . . 1 $entity_1 . . 180 . . uM 20 . . . 52289 1 2 D2O [U-2H] . . . . . . 1.5 . . M . . . . 52289 1 3 DSS 'natural abundance' . . . . . . 0.1 . . mM . . . . 52289 1 4 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 52289 1 5 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 52289 1 6 'protease inhibitors cocktail' 'natural abundance' . . . . . . 1 . . tablet/100mL . . . . 52289 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 52289 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Mdm2aa111-333 phosphorylated by CK1d' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.19 . M 52289 1 pH 7.4 .1 pH 52289 1 pressure 1 . atm 52289 1 temperature 283 . K 52289 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52289 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52289 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52289 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version 2.4 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52289 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 52289 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 950MHz _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 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 52289 _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 '1D 1H' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52289 1 2 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52289 1 3 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52289 1 4 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52289 1 5 '3D HN(CA)CO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52289 1 6 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52289 1 7 '3d HN(CA)NNH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52289 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 52289 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Mdm2aa111-333 phosphorylated by CK1d' _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 . . . . . 52289 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 52289 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 52289 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 52289 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Mdm2aa111-333 phosphorylated by CK1d' _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 2 '2D 1H-15N HSQC' . . . 52289 1 3 '3D HNCO' . . . 52289 1 4 '3D HNCA' . . . 52289 1 6 '3D HNCACB' . . . 52289 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 52289 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 ASN C C 13 175.5054733 0 . 1 . . . . . 111 ASN C . 52289 1 2 . 1 . 1 2 2 ASN CA C 13 53.21485557 0 . 1 . . . . . 111 ASN CA . 52289 1 3 . 1 . 1 2 2 ASN CB C 13 38.97889372 0 . 1 . . . . . 111 ASN CB . 52289 1 4 . 1 . 1 3 3 GLN H H 1 8.711513329 0.0009261820431 . 1 . . . . . 112 GLN H . 52289 1 5 . 1 . 1 3 3 GLN C C 13 176.0444987 0 . 1 . . . . . 112 GLN C . 52289 1 6 . 1 . 1 3 3 GLN CA C 13 56.33768967 0 . 1 . . . . . 112 GLN CA . 52289 1 7 . 1 . 1 3 3 GLN CB C 13 29.15976206 0 . 1 . . . . . 112 GLN CB . 52289 1 8 . 1 . 1 3 3 GLN N N 15 121.0569772 0 . 1 . . . . . 112 GLN N . 52289 1 9 . 1 . 1 4 4 GLN H H 1 8.550798966 0.001545300719 . 1 . . . . . 113 GLN H . 52289 1 10 . 1 . 1 4 4 GLN C C 13 176.1214269 0 . 1 . . . . . 113 GLN C . 52289 1 11 . 1 . 1 4 4 GLN CA C 13 56.12284512 0 . 1 . . . . . 113 GLN CA . 52289 1 12 . 1 . 1 4 4 GLN CB C 13 29.33573244 0 . 1 . . . . . 113 GLN CB . 52289 1 13 . 1 . 1 4 4 GLN N N 15 121.5154519 0.003023226102 . 1 . . . . . 113 GLN N . 52289 1 14 . 1 . 1 5 5 GLU H H 1 8.58303757 0.001865762543 . 1 . . . . . 114 GLU H . 52289 1 15 . 1 . 1 5 5 GLU C C 13 176.6446488 0 . 1 . . . . . 114 GLU C . 52289 1 16 . 1 . 1 5 5 GLU CA C 13 56.64824278 0 . 1 . . . . . 114 GLU CA . 52289 1 17 . 1 . 1 5 5 GLU CB C 13 30.37092098 0 . 1 . . . . . 114 GLU CB . 52289 1 18 . 1 . 1 5 5 GLU N N 15 122.5871856 0.007854572136 . 1 . . . . . 114 GLU N . 52289 1 19 . 1 . 1 6 6 SER H H 1 8.531906269 0.00182945248 . 1 . . . . . 115 SER H . 52289 1 20 . 1 . 1 6 6 SER C C 13 174.8095934 0 . 1 . . . . . 115 SER C . 52289 1 21 . 1 . 1 6 6 SER CA C 13 58.32174905 0 . 1 . . . . . 115 SER CA . 52289 1 22 . 1 . 1 6 6 SER CB C 13 63.92759067 0 . 1 . . . . . 115 SER CB . 52289 1 23 . 1 . 1 6 6 SER N N 15 117.1891701 0.002115816689 . 1 . . . . . 115 SER N . 52289 1 24 . 1 . 1 7 7 SER H H 1 8.552276892 0 . 1 . . . . . 116 SER H . 52289 1 25 . 1 . 1 7 7 SER C C 13 174.4525787 0 . 1 . . . . . 116 SER C . 52289 1 26 . 1 . 1 7 7 SER CA C 13 58.55058288 0 . 1 . . . . . 116 SER CA . 52289 1 27 . 1 . 1 7 7 SER CB C 13 63.90580294 0 . 1 . . . . . 116 SER CB . 52289 1 28 . 1 . 1 7 7 SER N N 15 118.1725824 0 . 1 . . . . . 116 SER N . 52289 1 29 . 1 . 1 8 8 ASP H H 1 8.462594876 0.002613062819 . 1 . . . . . 117 ASP H . 52289 1 30 . 1 . 1 8 8 ASP C C 13 176.5477778 0 . 1 . . . . . 117 ASP C . 52289 1 31 . 1 . 1 8 8 ASP CA C 13 54.39470899 0 . 1 . . . . . 117 ASP CA . 52289 1 32 . 1 . 1 8 8 ASP CB C 13 41.18795535 0 . 1 . . . . . 117 ASP CB . 52289 1 33 . 1 . 1 8 8 ASP N N 15 122.573392 0.004506759698 . 1 . . . . . 117 ASP N . 52289 1 34 . 1 . 1 9 9 SER H H 1 8.408098071 0.0000286 . 1 . . . . . 118 SER H . 52289 1 35 . 1 . 1 9 9 SER C C 13 175.376008 0 . 1 . . . . . 118 SER C . 52289 1 36 . 1 . 1 9 9 SER CA C 13 58.88553641 0 . 1 . . . . . 118 SER CA . 52289 1 37 . 1 . 1 9 9 SER CB C 13 63.76549438 0 . 1 . . . . . 118 SER CB . 52289 1 38 . 1 . 1 9 9 SER N N 15 116.7342897 0.01047709278 . 1 . . . . . 118 SER N . 52289 1 39 . 1 . 1 10 10 GLY H H 1 8.577222217 0.003029822304 . 1 . . . . . 119 GLY H . 52289 1 40 . 1 . 1 10 10 GLY C C 13 174.566728 0 . 1 . . . . . 119 GLY C . 52289 1 41 . 1 . 1 10 10 GLY CA C 13 45.52608112 0 . 1 . . . . . 119 GLY CA . 52289 1 42 . 1 . 1 10 10 GLY N N 15 111.0227577 0.003024476418 . 1 . . . . . 119 GLY N . 52289 1 43 . 1 . 1 11 11 THR H H 1 8.13244005 0.002192516918 . 1 . . . . . 120 THR H . 52289 1 44 . 1 . 1 11 11 THR C C 13 174.811198 0 . 1 . . . . . 120 THR C . 52289 1 45 . 1 . 1 11 11 THR CA C 13 61.89186019 0 . 1 . . . . . 120 THR CA . 52289 1 46 . 1 . 1 11 11 THR CB C 13 69.90373149 0 . 1 . . . . . 120 THR CB . 52289 1 47 . 1 . 1 11 11 THR N N 15 113.6451163 0 . 1 . . . . . 120 THR N . 52289 1 48 . 1 . 1 12 12 SER H H 1 8.488929024 0.002886462513 . 1 . . . . . 121 SER H . 52289 1 49 . 1 . 1 12 12 SER C C 13 174.760618 0 . 1 . . . . . 121 SER C . 52289 1 50 . 1 . 1 12 12 SER CA C 13 58.48317313 0 . 1 . . . . . 121 SER CA . 52289 1 51 . 1 . 1 12 12 SER CB C 13 63.85841042 0 . 1 . . . . . 121 SER CB . 52289 1 52 . 1 . 1 12 12 SER N N 15 118.8766125 0.01376121115 . 1 . . . . . 121 SER N . 52289 1 53 . 1 . 1 13 13 VAL H H 1 8.323683396 0.001247277585 . 1 . . . . . 122 VAL H . 52289 1 54 . 1 . 1 13 13 VAL C C 13 176.5393479 0 . 1 . . . . . 122 VAL C . 52289 1 55 . 1 . 1 13 13 VAL CA C 13 62.62021212 0 . 1 . . . . . 122 VAL CA . 52289 1 56 . 1 . 1 13 13 VAL CB C 13 32.6168597 0 . 1 . . . . . 122 VAL CB . 52289 1 57 . 1 . 1 13 13 VAL N N 15 121.9962979 0.01076264324 . 1 . . . . . 122 VAL N . 52289 1 58 . 1 . 1 14 14 SER H H 1 8.443330086 0.002148330869 . 1 . . . . . 123 SER H . 52289 1 59 . 1 . 1 14 14 SER C C 13 174.836488 0 . 1 . . . . . 123 SER C . 52289 1 60 . 1 . 1 14 14 SER CA C 13 58.64341055 0 . 1 . . . . . 123 SER CA . 52289 1 61 . 1 . 1 14 14 SER CB C 13 63.77100818 0 . 1 . . . . . 123 SER CB . 52289 1 62 . 1 . 1 14 14 SER N N 15 119.2558712 0.004231635097 . 1 . . . . . 123 SER N . 52289 1 63 . 1 . 1 15 15 GLU H H 1 8.513588233 0.003991385472 . 1 . . . . . 124 GLU H . 52289 1 64 . 1 . 1 15 15 GLU C C 13 176.2831933 0 . 1 . . . . . 124 GLU C . 52289 1 65 . 1 . 1 15 15 GLU CA C 13 56.84177869 0 . 1 . . . . . 124 GLU CA . 52289 1 66 . 1 . 1 15 15 GLU CB C 13 30.12111806 0 . 1 . . . . . 124 GLU CB . 52289 1 67 . 1 . 1 15 15 GLU N N 15 123.164401 0.00220169054 . 1 . . . . . 124 GLU N . 52289 1 68 . 1 . 1 16 16 ASN H H 1 8.522824895 0.002928614585 . 1 . . . . . 125 ASN H . 52289 1 69 . 1 . 1 16 16 ASN C C 13 175.4380794 0 . 1 . . . . . 125 ASN C . 52289 1 70 . 1 . 1 16 16 ASN CA C 13 53.41826507 0 . 1 . . . . . 125 ASN CA . 52289 1 71 . 1 . 1 16 16 ASN CB C 13 38.68367358 0 . 1 . . . . . 125 ASN CB . 52289 1 72 . 1 . 1 16 16 ASN N N 15 119.9489619 0.009100720277 . 1 . . . . . 125 ASN N . 52289 1 73 . 1 . 1 17 17 ARG H H 1 8.428771374 0.001844403466 . 1 . . . . . 126 ARG H . 52289 1 74 . 1 . 1 17 17 ARG C C 13 176.3800293 0 . 1 . . . . . 126 ARG C . 52289 1 75 . 1 . 1 17 17 ARG CA C 13 56.30683802 0 . 1 . . . . . 126 ARG CA . 52289 1 76 . 1 . 1 17 17 ARG CB C 13 30.46052165 0 . 1 . . . . . 126 ARG CB . 52289 1 77 . 1 . 1 17 17 ARG N N 15 122.0671468 0.005604590202 . 1 . . . . . 126 ARG N . 52289 1 78 . 1 . 1 18 18 ALA H H 1 8.340435522 0.0007261949111 . 1 . . . . . 127 ALA H . 52289 1 79 . 1 . 1 18 18 ALA C C 13 177.9430992 0 . 1 . . . . . 127 ALA C . 52289 1 80 . 1 . 1 18 18 ALA CA C 13 53.16627448 0 . 1 . . . . . 127 ALA CA . 52289 1 81 . 1 . 1 18 18 ALA CB C 13 18.99274741 0 . 1 . . . . . 127 ALA CB . 52289 1 82 . 1 . 1 18 18 ALA N N 15 124.4883197 0.003448760077 . 1 . . . . . 127 ALA N . 52289 1 83 . 1 . 1 19 19 HIS H H 1 8.352130005 0.000911053515 . 1 . . . . . 128 HIS H . 52289 1 84 . 1 . 1 19 19 HIS C C 13 175.5410812 0 . 1 . . . . . 128 HIS C . 52289 1 85 . 1 . 1 19 19 HIS CA C 13 56.43120967 0 . 1 . . . . . 128 HIS CA . 52289 1 86 . 1 . 1 19 19 HIS CB C 13 30.39525193 0 . 1 . . . . . 128 HIS CB . 52289 1 87 . 1 . 1 19 19 HIS N N 15 118.1620054 0 . 1 . . . . . 128 HIS N . 52289 1 88 . 1 . 1 20 20 LEU H H 1 8.080856221 0.003209098733 . 1 . . . . . 129 LEU H . 52289 1 89 . 1 . 1 20 20 LEU C C 13 177.4798618 0 . 1 . . . . . 129 LEU C . 52289 1 90 . 1 . 1 20 20 LEU CA C 13 55.07719416 0 . 1 . . . . . 129 LEU CA . 52289 1 91 . 1 . 1 20 20 LEU CB C 13 42.28916451 0 . 1 . . . . . 129 LEU CB . 52289 1 92 . 1 . 1 20 20 LEU N N 15 123.3275028 0.0003020935573 . 1 . . . . . 129 LEU N . 52289 1 93 . 1 . 1 21 21 GLU H H 1 8.446357883 0.001138517605 . 1 . . . . . 130 GLU H . 52289 1 94 . 1 . 1 21 21 GLU C C 13 177.1381472 0 . 1 . . . . . 130 GLU C . 52289 1 95 . 1 . 1 21 21 GLU CA C 13 56.76211416 0 . 1 . . . . . 130 GLU CA . 52289 1 96 . 1 . 1 21 21 GLU CB C 13 30.16300122 0 . 1 . . . . . 130 GLU CB . 52289 1 97 . 1 . 1 21 21 GLU N N 15 121.8084661 0.08812629123 . 1 . . . . . 130 GLU N . 52289 1 98 . 1 . 1 22 22 GLY H H 1 8.537772826 0.001882385096 . 1 . . . . . 131 GLY H . 52289 1 99 . 1 . 1 22 22 GLY C C 13 174.8524614 0 . 1 . . . . . 131 GLY C . 52289 1 100 . 1 . 1 22 22 GLY CA C 13 45.40349787 0 . 1 . . . . . 131 GLY CA . 52289 1 101 . 1 . 1 22 22 GLY N N 15 110.3767545 0.004421114611 . 1 . . . . . 131 GLY N . 52289 1 102 . 1 . 1 23 23 GLY H H 1 8.365371052 0.0008406749991 . 1 . . . . . 132 GLY H . 52289 1 103 . 1 . 1 23 23 GLY C C 13 174.4428191 0 . 1 . . . . . 132 GLY C . 52289 1 104 . 1 . 1 23 23 GLY CA C 13 45.20168452 0 . 1 . . . . . 132 GLY CA . 52289 1 105 . 1 . 1 23 23 GLY N N 15 108.872373 0.003475481004 . 1 . . . . . 132 GLY N . 52289 1 106 . 1 . 1 24 24 SER H H 1 8.415625878 0.001142770636 . 1 . . . . . 133 SER H . 52289 1 107 . 1 . 1 24 24 SER C C 13 174.474506 0 . 1 . . . . . 133 SER C . 52289 1 108 . 1 . 1 24 24 SER CA C 13 58.53455335 0 . 1 . . . . . 133 SER CA . 52289 1 109 . 1 . 1 24 24 SER CB C 13 63.96197395 0 . 1 . . . . . 133 SER CB . 52289 1 110 . 1 . 1 24 24 SER N N 15 115.6142033 0.01042644327 . 1 . . . . . 133 SER N . 52289 1 111 . 1 . 1 25 25 ASP H H 1 8.576981788 0.002904786095 . 1 . . . . . 134 ASP H . 52289 1 112 . 1 . 1 25 25 ASP C C 13 176.3347782 0 . 1 . . . . . 134 ASP C . 52289 1 113 . 1 . 1 25 25 ASP CA C 13 54.41673413 0 . 1 . . . . . 134 ASP CA . 52289 1 114 . 1 . 1 25 25 ASP CB C 13 40.99470228 0 . 1 . . . . . 134 ASP CB . 52289 1 115 . 1 . 1 25 25 ASP N N 15 122.377445 0.003036044916 . 1 . . . . . 134 ASP N . 52289 1 116 . 1 . 1 26 26 GLN H H 1 8.352814757 0.001129846956 . 1 . . . . . 135 GLN H . 52289 1 117 . 1 . 1 26 26 GLN C C 13 176.2482027 0 . 1 . . . . . 135 GLN C . 52289 1 118 . 1 . 1 26 26 GLN CA C 13 56.08411256 0 . 1 . . . . . 135 GLN CA . 52289 1 119 . 1 . 1 26 26 GLN CB C 13 29.16794288 0 . 1 . . . . . 135 GLN CB . 52289 1 120 . 1 . 1 26 26 GLN N N 15 120.7458499 0.00695096227 . 1 . . . . . 135 GLN N . 52289 1 121 . 1 . 1 27 27 LYS H H 1 8.410145014 0.001161645435 . 1 . . . . . 136 LYS H . 52289 1 122 . 1 . 1 27 27 LYS C C 13 176.432756 0 . 1 . . . . . 136 LYS C . 52289 1 123 . 1 . 1 27 27 LYS CA C 13 56.65501089 0 . 1 . . . . . 136 LYS CA . 52289 1 124 . 1 . 1 27 27 LYS CB C 13 32.91105111 0 . 1 . . . . . 136 LYS CB . 52289 1 125 . 1 . 1 27 27 LYS N N 15 122.4674869 0.01390192448 . 1 . . . . . 136 LYS N . 52289 1 126 . 1 . 1 28 28 ASP H H 1 8.420008139 0.0002071142965 . 1 . . . . . 137 ASP H . 52289 1 127 . 1 . 1 28 28 ASP C C 13 176.1178266 0 . 1 . . . . . 137 ASP C . 52289 1 128 . 1 . 1 28 28 ASP CA C 13 54.44797168 0 . 1 . . . . . 137 ASP CA . 52289 1 129 . 1 . 1 28 28 ASP CB C 13 40.98913771 0 . 1 . . . . . 137 ASP CB . 52289 1 130 . 1 . 1 28 28 ASP N N 15 120.777955 0.006950962139 . 1 . . . . . 137 ASP N . 52289 1 131 . 1 . 1 29 29 LEU H H 1 8.150265385 0.0009695777622 . 1 . . . . . 138 LEU H . 52289 1 132 . 1 . 1 29 29 LEU C C 13 177.4601867 0 . 1 . . . . . 138 LEU C . 52289 1 133 . 1 . 1 29 29 LEU CA C 13 55.36940903 0 . 1 . . . . . 138 LEU CA . 52289 1 134 . 1 . 1 29 29 LEU CB C 13 42.22475476 0 . 1 . . . . . 138 LEU CB . 52289 1 135 . 1 . 1 29 29 LEU N N 15 122.4337765 0.01123679178 . 1 . . . . . 138 LEU N . 52289 1 136 . 1 . 1 30 30 VAL H H 1 8.220892898 0.001758802795 . 1 . . . . . 139 VAL H . 52289 1 137 . 1 . 1 30 30 VAL C C 13 176.296486 0 . 1 . . . . . 139 VAL C . 52289 1 138 . 1 . 1 30 30 VAL CA C 13 62.68881026 0 . 1 . . . . . 139 VAL CA . 52289 1 139 . 1 . 1 30 30 VAL CB C 13 32.55378619 0 . 1 . . . . . 139 VAL CB . 52289 1 140 . 1 . 1 30 30 VAL N N 15 122.1113207 0.001737741156 . 1 . . . . . 139 VAL N . 52289 1 141 . 1 . 1 31 31 GLN H H 1 8.516203535 0.001448030108 . 1 . . . . . 140 GLN H . 52289 1 142 . 1 . 1 31 31 GLN C C 13 175.9514804 0 . 1 . . . . . 140 GLN C . 52289 1 143 . 1 . 1 31 31 GLN CA C 13 55.83475481 0 . 1 . . . . . 140 GLN CA . 52289 1 144 . 1 . 1 31 31 GLN CB C 13 29.56953843 0 . 1 . . . . . 140 GLN CB . 52289 1 145 . 1 . 1 31 31 GLN N N 15 124.7463742 0.01210788923 . 1 . . . . . 140 GLN N . 52289 1 146 . 1 . 1 32 32 GLU H H 1 8.569981994 0 . 1 . . . . . 141 GLU H . 52289 1 147 . 1 . 1 32 32 GLU C C 13 176.4660869 0 . 1 . . . . . 141 GLU C . 52289 1 148 . 1 . 1 32 32 GLU CA C 13 56.70678231 0 . 1 . . . . . 141 GLU CA . 52289 1 149 . 1 . 1 32 32 GLU CB C 13 30.25056728 0 . 1 . . . . . 141 GLU CB . 52289 1 150 . 1 . 1 32 32 GLU N N 15 122.9339723 0 . 1 . . . . . 141 GLU N . 52289 1 151 . 1 . 1 33 33 LEU H H 1 8.422557873 0.001463801836 . 1 . . . . . 142 LEU H . 52289 1 152 . 1 . 1 33 33 LEU C C 13 177.3606092 0 . 1 . . . . . 142 LEU C . 52289 1 153 . 1 . 1 33 33 LEU CA C 13 55.20673515 0 . 1 . . . . . 142 LEU CA . 52289 1 154 . 1 . 1 33 33 LEU CB C 13 42.31138522 0 . 1 . . . . . 142 LEU CB . 52289 1 155 . 1 . 1 33 33 LEU N N 15 123.6543156 0.00805245423 . 1 . . . . . 142 LEU N . 52289 1 156 . 1 . 1 34 34 GLN H H 1 8.50439342 0.00148706932 . 1 . . . . . 143 GLN H . 52289 1 157 . 1 . 1 34 34 GLN C C 13 175.8607032 0 . 1 . . . . . 143 GLN C . 52289 1 158 . 1 . 1 34 34 GLN CA C 13 55.62586597 0 . 1 . . . . . 143 GLN CA . 52289 1 159 . 1 . 1 34 34 GLN CB C 13 29.45642467 0 . 1 . . . . . 143 GLN CB . 52289 1 160 . 1 . 1 34 34 GLN N N 15 121.9717525 0.001078778075 . 1 . . . . . 143 GLN N . 52289 1 161 . 1 . 1 35 35 GLU H H 1 8.51678139 0.001466984974 . 1 . . . . . 144 GLU H . 52289 1 162 . 1 . 1 35 35 GLU C C 13 176.2813075 0 . 1 . . . . . 144 GLU C . 52289 1 163 . 1 . 1 35 35 GLU CA C 13 56.3911613 0 . 1 . . . . . 144 GLU CA . 52289 1 164 . 1 . 1 35 35 GLU CB C 13 30.55524573 0 . 1 . . . . . 144 GLU CB . 52289 1 165 . 1 . 1 35 35 GLU N N 15 122.61588 0.02522565198 . 1 . . . . . 144 GLU N . 52289 1 166 . 1 . 1 36 36 GLU H H 1 8.597264595 0 . 1 . . . . . 145 GLU H . 52289 1 167 . 1 . 1 36 36 GLU C C 13 176.239033 0 . 1 . . . . . 145 GLU C . 52289 1 168 . 1 . 1 36 36 GLU CA C 13 56.42182516 0 . 1 . . . . . 145 GLU CA . 52289 1 169 . 1 . 1 36 36 GLU CB C 13 30.28561643 0 . 1 . . . . . 145 GLU CB . 52289 1 170 . 1 . 1 36 36 GLU N N 15 123.1541504 0 . 1 . . . . . 145 GLU N . 52289 1 171 . 1 . 1 37 37 LYS H H 1 8.553953481 0.00118006952 . 1 . . . . . 146 LYS H . 52289 1 172 . 1 . 1 37 37 LYS C C 13 174.4979441 0 . 1 . . . . . 146 LYS C . 52289 1 173 . 1 . 1 37 37 LYS CA C 13 54.0864605 0 . 1 . . . . . 146 LYS CA . 52289 1 174 . 1 . 1 37 37 LYS CB C 13 32.39738235 0 . 1 . . . . . 146 LYS CB . 52289 1 175 . 1 . 1 37 37 LYS N N 15 124.4346514 0.006262177769 . 1 . . . . . 146 LYS N . 52289 1 176 . 1 . 1 38 38 PRO C C 13 177.1961802 0 . 1 . . . . . 147 PRO C . 52289 1 177 . 1 . 1 38 38 PRO CA C 13 63.18465929 0 . 1 . . . . . 147 PRO CA . 52289 1 178 . 1 . 1 38 38 PRO CB C 13 32.11967083 0 . 1 . . . . . 147 PRO CB . 52289 1 179 . 1 . 1 39 39 SER H H 1 8.643447037 0.002257042985 . 1 . . . . . 148 SER H . 52289 1 180 . 1 . 1 39 39 SER C C 13 175.0257666 0 . 1 . . . . . 148 SER C . 52289 1 181 . 1 . 1 39 39 SER CA C 13 58.42838542 0 . 1 . . . . . 148 SER CA . 52289 1 182 . 1 . 1 39 39 SER CB C 13 63.82464721 0 . 1 . . . . . 148 SER CB . 52289 1 183 . 1 . 1 39 39 SER N N 15 116.7321979 0.001972812192 . 1 . . . . . 148 SER N . 52289 1 184 . 1 . 1 42 42 HIS C C 13 175.2808247 0 . 1 . . . . . 151 HIS C . 52289 1 185 . 1 . 1 42 42 HIS CA C 13 56.5760829 0 . 1 . . . . . 151 HIS CA . 52289 1 186 . 1 . 1 42 42 HIS CB C 13 30.57443485 0 . 1 . . . . . 151 HIS CB . 52289 1 187 . 1 . 1 43 43 LEU H H 1 8.052250812 0.00224798506 . 1 . . . . . 152 LEU H . 52289 1 188 . 1 . 1 43 43 LEU C C 13 177.2048379 0 . 1 . . . . . 152 LEU C . 52289 1 189 . 1 . 1 43 43 LEU CA C 13 55.15992179 0 . 1 . . . . . 152 LEU CA . 52289 1 190 . 1 . 1 43 43 LEU CB C 13 42.20243802 0 . 1 . . . . . 152 LEU CB . 52289 1 191 . 1 . 1 43 43 LEU N N 15 123.0532715 0.01679064168 . 1 . . . . . 152 LEU N . 52289 1 192 . 1 . 1 44 44 VAL H H 1 8.128004237 0.006377922783 . 1 . . . . . 153 VAL H . 52289 1 193 . 1 . 1 44 44 VAL C C 13 176.102821 0 . 1 . . . . . 153 VAL C . 52289 1 194 . 1 . 1 44 44 VAL CA C 13 62.28371806 0 . 1 . . . . . 153 VAL CA . 52289 1 195 . 1 . 1 44 44 VAL CB C 13 32.84478662 0 . 1 . . . . . 153 VAL CB . 52289 1 196 . 1 . 1 44 44 VAL N N 15 121.2689846 0.000001349 . 1 . . . . . 153 VAL N . 52289 1 197 . 1 . 1 45 45 SER H H 1 8.449279441 0.002090615088 . 1 . . . . . 154 SER H . 52289 1 198 . 1 . 1 45 45 SER C C 13 174.0060458 0 . 1 . . . . . 154 SER C . 52289 1 199 . 1 . 1 45 45 SER CA C 13 58.16632859 0 . 1 . . . . . 154 SER CA . 52289 1 200 . 1 . 1 45 45 SER CB C 13 63.77440808 0 . 1 . . . . . 154 SER CB . 52289 1 201 . 1 . 1 45 45 SER N N 15 120.1729866 0.002390533009 . 1 . . . . . 154 SER N . 52289 1 202 . 1 . 1 46 46 ARG H H 1 8.467642703 0.00282711146 . 1 . . . . . 155 ARG H . 52289 1 203 . 1 . 1 46 46 ARG C C 13 174.1397921 0 . 1 . . . . . 155 ARG C . 52289 1 204 . 1 . 1 46 46 ARG CA C 13 53.9274392 0 . 1 . . . . . 155 ARG CA . 52289 1 205 . 1 . 1 46 46 ARG CB C 13 30.26704871 0 . 1 . . . . . 155 ARG CB . 52289 1 206 . 1 . 1 46 46 ARG N N 15 124.4590465 0.005734416623 . 1 . . . . . 155 ARG N . 52289 1 207 . 1 . 1 47 47 PRO C C 13 177.0697676 0 . 1 . . . . . 156 PRO C . 52289 1 208 . 1 . 1 47 47 PRO CA C 13 63.1928503 0 . 1 . . . . . 156 PRO CA . 52289 1 209 . 1 . 1 48 48 SER H H 1 8.67265313 0.00158863506 . 1 . . . . . 157 SER H . 52289 1 210 . 1 . 1 48 48 SER C C 13 175.2520518 0 . 1 . . . . . 157 SER C . 52289 1 211 . 1 . 1 48 48 SER CA C 13 58.41218705 0 . 1 . . . . . 157 SER CA . 52289 1 212 . 1 . 1 48 48 SER CB C 13 63.80391252 0 . 1 . . . . . 157 SER CB . 52289 1 213 . 1 . 1 48 48 SER N N 15 116.7761393 0.003900668554 . 1 . . . . . 157 SER N . 52289 1 214 . 1 . 1 54 54 ARG H H 1 8.463177521 0 . 1 . . . . . 163 ARG H . 52289 1 215 . 1 . 1 54 54 ARG C C 13 176.0258776 0 . 1 . . . . . 163 ARG C . 52289 1 216 . 1 . 1 54 54 ARG CA C 13 56.1508919 0 . 1 . . . . . 163 ARG CA . 52289 1 217 . 1 . 1 54 54 ARG CB C 13 30.15776923 0 . 1 . . . . . 163 ARG CB . 52289 1 218 . 1 . 1 54 54 ARG N N 15 123.1659386 0 . 1 . . . . . 163 ARG N . 52289 1 219 . 1 . 1 55 55 ALA H H 1 8.474432039 0.004461139038 . 1 . . . . . 164 ALA H . 52289 1 220 . 1 . 1 55 55 ALA C C 13 177.9419943 0 . 1 . . . . . 164 ALA C . 52289 1 221 . 1 . 1 55 55 ALA CA C 13 52.45217327 0 . 1 . . . . . 164 ALA CA . 52289 1 222 . 1 . 1 55 55 ALA CB C 13 19.12005522 0 . 1 . . . . . 164 ALA CB . 52289 1 223 . 1 . 1 55 55 ALA N N 15 125.8416722 0.002293223672 . 1 . . . . . 164 ALA N . 52289 1 224 . 1 . 1 56 56 ILE H H 1 8.274528211 0.002029018483 . 1 . . . . . 165 ILE H . 52289 1 225 . 1 . 1 56 56 ILE C C 13 176.5020036 0 . 1 . . . . . 165 ILE C . 52289 1 226 . 1 . 1 56 56 ILE CA C 13 61.5473767 0 . 1 . . . . . 165 ILE CA . 52289 1 227 . 1 . 1 56 56 ILE CB C 13 38.67404756 0 . 1 . . . . . 165 ILE CB . 52289 1 228 . 1 . 1 56 56 ILE N N 15 120.4530115 0.002038580964 . 1 . . . . . 165 ILE N . 52289 1 229 . 1 . 1 57 57 SER H H 1 8.411029007 0.001267409469 . 1 . . . . . 166 SER H . 52289 1 230 . 1 . 1 57 57 SER C C 13 174.7566238 0 . 1 . . . . . 166 SER C . 52289 1 231 . 1 . 1 57 57 SER CA C 13 58.3440293 0 . 1 . . . . . 166 SER CA . 52289 1 232 . 1 . 1 57 57 SER CB C 13 63.81391097 0 . 1 . . . . . 166 SER CB . 52289 1 233 . 1 . 1 57 57 SER N N 15 119.17036 0.009052997364 . 1 . . . . . 166 SER N . 52289 1 234 . 1 . 1 58 58 GLU H H 1 8.598350649 0.002281804013 . 1 . . . . . 167 GLU H . 52289 1 235 . 1 . 1 58 58 GLU C C 13 176.7944396 0 . 1 . . . . . 167 GLU C . 52289 1 236 . 1 . 1 58 58 GLU CA C 13 57.06361506 0 . 1 . . . . . 167 GLU CA . 52289 1 237 . 1 . 1 58 58 GLU CB C 13 30.24061048 0 . 1 . . . . . 167 GLU CB . 52289 1 238 . 1 . 1 58 58 GLU N N 15 123.2595915 0.02403691279 . 1 . . . . . 167 GLU N . 52289 1 239 . 1 . 1 59 59 THR H H 1 8.199364921 0.001494433564 . 1 . . . . . 168 THR H . 52289 1 240 . 1 . 1 59 59 THR C C 13 174.6925416 0 . 1 . . . . . 168 THR C . 52289 1 241 . 1 . 1 59 59 THR CA C 13 62.00433315 0 . 1 . . . . . 168 THR CA . 52289 1 242 . 1 . 1 59 59 THR CB C 13 69.76939288 0 . 1 . . . . . 168 THR CB . 52289 1 243 . 1 . 1 59 59 THR N N 15 113.9367431 0.0108591074 . 1 . . . . . 168 THR N . 52289 1 244 . 1 . 1 60 60 GLU H H 1 8.411316977 0.001540218233 . 1 . . . . . 169 GLU H . 52289 1 245 . 1 . 1 60 60 GLU C C 13 176.5872398 0 . 1 . . . . . 169 GLU C . 52289 1 246 . 1 . 1 60 60 GLU CA C 13 56.66488709 0 . 1 . . . . . 169 GLU CA . 52289 1 247 . 1 . 1 60 60 GLU CB C 13 30.42446922 0 . 1 . . . . . 169 GLU CB . 52289 1 248 . 1 . 1 60 60 GLU N N 15 123.2757125 0.01999830529 . 1 . . . . . 169 GLU N . 52289 1 249 . 1 . 1 61 61 GLU H H 1 8.535108749 0.002014871991 . 1 . . . . . 170 GLU H . 52289 1 250 . 1 . 1 61 61 GLU C C 13 176.2907222 0 . 1 . . . . . 170 GLU C . 52289 1 251 . 1 . 1 61 61 GLU CA C 13 56.8291551 0 . 1 . . . . . 170 GLU CA . 52289 1 252 . 1 . 1 61 61 GLU CB C 13 30.25611081 0 . 1 . . . . . 170 GLU CB . 52289 1 253 . 1 . 1 61 61 GLU N N 15 122.240585 0.003174528402 . 1 . . . . . 170 GLU N . 52289 1 254 . 1 . 1 62 62 ASN H H 1 8.609331489 0.0009360184367 . 1 . . . . . 171 ASN H . 52289 1 255 . 1 . 1 62 62 ASN C C 13 175.4324802 0 . 1 . . . . . 171 ASN C . 52289 1 256 . 1 . 1 62 62 ASN CA C 13 53.22742856 0 . 1 . . . . . 171 ASN CA . 52289 1 257 . 1 . 1 62 62 ASN CB C 13 38.97665483 0 . 1 . . . . . 171 ASN CB . 52289 1 258 . 1 . 1 62 62 ASN N N 15 120.0252603 0.004295659732 . 1 . . . . . 171 ASN N . 52289 1 259 . 1 . 1 63 63 SER H H 1 8.420682448 0.002092039468 . 1 . . . . . 172 SER H . 52289 1 260 . 1 . 1 63 63 SER C C 13 174.7441175 0 . 1 . . . . . 172 SER C . 52289 1 261 . 1 . 1 63 63 SER CA C 13 58.80152832 0 . 1 . . . . . 172 SER CA . 52289 1 262 . 1 . 1 63 63 SER CB C 13 63.85792764 0 . 1 . . . . . 172 SER CB . 52289 1 263 . 1 . 1 63 63 SER N N 15 116.9003341 0.01288697842 . 1 . . . . . 172 SER N . 52289 1 264 . 1 . 1 64 64 ASP H H 1 8.557130151 0.00144102198 . 1 . . . . . 173 ASP H . 52289 1 265 . 1 . 1 64 64 ASP C C 13 176.8249988 0 . 1 . . . . . 173 ASP C . 52289 1 266 . 1 . 1 64 64 ASP CA C 13 54.86266723 0 . 1 . . . . . 173 ASP CA . 52289 1 267 . 1 . 1 64 64 ASP CB C 13 41.13553174 0 . 1 . . . . . 173 ASP CB . 52289 1 268 . 1 . 1 64 64 ASP N N 15 122.7069356 0.00621478506 . 1 . . . . . 173 ASP N . 52289 1 269 . 1 . 1 65 65 GLU H H 1 8.437282089 0.004552404512 . 1 . . . . . 174 GLU H . 52289 1 270 . 1 . 1 65 65 GLU C C 13 177.0949108 0 . 1 . . . . . 174 GLU C . 52289 1 271 . 1 . 1 65 65 GLU CA C 13 57.27850352 0 . 1 . . . . . 174 GLU CA . 52289 1 272 . 1 . 1 65 65 GLU CB C 13 30.21048553 0 . 1 . . . . . 174 GLU CB . 52289 1 273 . 1 . 1 65 65 GLU N N 15 121.1556769 0.01242957049 . 1 . . . . . 174 GLU N . 52289 1 274 . 1 . 1 66 66 LEU H H 1 8.296224574 0.0009633851661 . 1 . . . . . 175 LEU H . 52289 1 275 . 1 . 1 66 66 LEU C C 13 177.9324442 0 . 1 . . . . . 175 LEU C . 52289 1 276 . 1 . 1 66 66 LEU CA C 13 55.39923854 0 . 1 . . . . . 175 LEU CA . 52289 1 277 . 1 . 1 66 66 LEU CB C 13 41.98436123 0 . 1 . . . . . 175 LEU CB . 52289 1 278 . 1 . 1 66 66 LEU N N 15 121.9579525 0.01987268371 . 1 . . . . . 175 LEU N . 52289 1 279 . 1 . 1 67 67 SER H H 1 8.274803974 0.001985844435 . 1 . . . . . 176 SER H . 52289 1 280 . 1 . 1 67 67 SER C C 13 175.6279659 0 . 1 . . . . . 176 SER C . 52289 1 281 . 1 . 1 67 67 SER CA C 13 59.06697653 0 . 1 . . . . . 176 SER CA . 52289 1 282 . 1 . 1 67 67 SER CB C 13 63.78981723 0 . 1 . . . . . 176 SER CB . 52289 1 283 . 1 . 1 67 67 SER N N 15 116.1108603 0.00641912848 . 1 . . . . . 176 SER N . 52289 1 284 . 1 . 1 68 68 GLY H H 1 8.499114359 0.002104913438 . 1 . . . . . 177 GLY H . 52289 1 285 . 1 . 1 68 68 GLY C C 13 174.7383301 0 . 1 . . . . . 177 GLY C . 52289 1 286 . 1 . 1 68 68 GLY CA C 13 45.65779827 0 . 1 . . . . . 177 GLY CA . 52289 1 287 . 1 . 1 68 68 GLY N N 15 110.8767742 0.01770656046 . 1 . . . . . 177 GLY N . 52289 1 288 . 1 . 1 69 69 GLU H H 1 8.324745315 0.002438061908 . 1 . . . . . 178 GLU H . 52289 1 289 . 1 . 1 69 69 GLU C C 13 177.2271384 0 . 1 . . . . . 178 GLU C . 52289 1 290 . 1 . 1 69 69 GLU CA C 13 57.30139164 0 . 1 . . . . . 178 GLU CA . 52289 1 291 . 1 . 1 69 69 GLU CB C 13 30.01081907 0 . 1 . . . . . 178 GLU CB . 52289 1 292 . 1 . 1 69 69 GLU N N 15 121.0470708 0.00247026538 . 1 . . . . . 178 GLU N . 52289 1 293 . 1 . 1 80 80 ILE H H 1 8.208269927 0 . 1 . . . . . 189 ILE H . 52289 1 294 . 1 . 1 80 80 ILE C C 13 175.687992 0 . 1 . . . . . 189 ILE C . 52289 1 295 . 1 . 1 80 80 ILE N N 15 122.1140042 0 . 1 . . . . . 189 ILE N . 52289 1 296 . 1 . 1 81 81 SER H H 1 8.374610578 0.001164782939 . 1 . . . . . 190 SER H . 52289 1 297 . 1 . 1 81 81 SER C C 13 174.4839412 0 . 1 . . . . . 190 SER C . 52289 1 298 . 1 . 1 81 81 SER CA C 13 58.00322906 0 . 1 . . . . . 190 SER CA . 52289 1 299 . 1 . 1 81 81 SER CB C 13 63.85058953 0 . 1 . . . . . 190 SER CB . 52289 1 300 . 1 . 1 81 81 SER N N 15 118.3849706 0.004004908709 . 1 . . . . . 190 SER N . 52289 1 301 . 1 . 1 82 82 LEU H H 1 8.437618948 0.00184735284 . 1 . . . . . 191 LEU H . 52289 1 302 . 1 . 1 82 82 LEU C C 13 177.8942134 0 . 1 . . . . . 191 LEU C . 52289 1 303 . 1 . 1 82 82 LEU CA C 13 55.08764679 0 . 1 . . . . . 191 LEU CA . 52289 1 304 . 1 . 1 82 82 LEU CB C 13 42.38236261 0 . 1 . . . . . 191 LEU CB . 52289 1 305 . 1 . 1 82 82 LEU N N 15 125.108334 0.01838357474 . 1 . . . . . 191 LEU N . 52289 1 306 . 1 . 1 83 83 SEP H H 1 8.851341458 0.001830831645 . 1 . . . . . 192 SEP H . 52289 1 307 . 1 . 1 83 83 SEP C C 13 174.6079225 0 . 1 . . . . . 192 SEP C . 52289 1 308 . 1 . 1 83 83 SEP CA C 13 58.29398678 0 . 1 . . . . . 192 SEP CA . 52289 1 309 . 1 . 1 83 83 SEP CB C 13 65.55651304 0 . 1 . . . . . 192 SEP CB . 52289 1 310 . 1 . 1 83 83 SEP N N 15 118.6934066 0.004865817393 . 1 . . . . . 192 SEP N . 52289 1 311 . 1 . 1 84 84 PHE H H 1 8.521933992 0 . 1 . . . . . 193 PHE H . 52289 1 312 . 1 . 1 84 84 PHE N N 15 122.871821 0 . 1 . . . . . 193 PHE N . 52289 1 313 . 1 . 1 85 85 ASP H H 1 8.373669381 0 . 1 . . . . . 194 ASP H . 52289 1 314 . 1 . 1 85 85 ASP C C 13 177.1999618 0 . 1 . . . . . 194 ASP C . 52289 1 315 . 1 . 1 85 85 ASP CA C 13 54.86868695 0 . 1 . . . . . 194 ASP CA . 52289 1 316 . 1 . 1 85 85 ASP CB C 13 41.03888573 0 . 1 . . . . . 194 ASP CB . 52289 1 317 . 1 . 1 85 85 ASP N N 15 121.6236849 0 . 1 . . . . . 194 ASP N . 52289 1 318 . 1 . 1 86 86 GLU H H 1 8.475397155 0.008957922207 . 1 . . . . . 195 GLU H . 52289 1 319 . 1 . 1 86 86 GLU C C 13 177.6269414 0 . 1 . . . . . 195 GLU C . 52289 1 320 . 1 . 1 86 86 GLU CA C 13 57.89251578 0 . 1 . . . . . 195 GLU CA . 52289 1 321 . 1 . 1 86 86 GLU CB C 13 30.06171365 0 . 1 . . . . . 195 GLU CB . 52289 1 322 . 1 . 1 86 86 GLU N N 15 122.8875405 0.009095258504 . 1 . . . . . 195 GLU N . 52289 1 323 . 1 . 1 87 87 SER H H 1 8.470473519 0.00223070469 . 1 . . . . . 196 SER H . 52289 1 324 . 1 . 1 87 87 SER C C 13 175.7130696 0 . 1 . . . . . 196 SER C . 52289 1 325 . 1 . 1 87 87 SER CA C 13 60.21323412 0 . 1 . . . . . 196 SER CA . 52289 1 326 . 1 . 1 87 87 SER CB C 13 63.18126611 0 . 1 . . . . . 196 SER CB . 52289 1 327 . 1 . 1 87 87 SER N N 15 116.4062593 0.003466521528 . 1 . . . . . 196 SER N . 52289 1 328 . 1 . 1 88 88 LEU H H 1 7.92811809 0.003667969725 . 1 . . . . . 197 LEU H . 52289 1 329 . 1 . 1 88 88 LEU C C 13 177.8685738 0 . 1 . . . . . 197 LEU C . 52289 1 330 . 1 . 1 88 88 LEU N N 15 123.7077966 0.01854936045 . 1 . . . . . 197 LEU N . 52289 1 331 . 1 . 1 89 89 ALA H H 1 7.950855256 0.002085931765 . 1 . . . . . 198 ALA H . 52289 1 332 . 1 . 1 89 89 ALA C C 13 178.5272357 0 . 1 . . . . . 198 ALA C . 52289 1 333 . 1 . 1 89 89 ALA CA C 13 53.29214995 0 . 1 . . . . . 198 ALA CA . 52289 1 334 . 1 . 1 89 89 ALA CB C 13 18.74197569 0 . 1 . . . . . 198 ALA CB . 52289 1 335 . 1 . 1 89 89 ALA N N 15 122.9246593 0.003216497337 . 1 . . . . . 198 ALA N . 52289 1 336 . 1 . 1 90 90 LEU H H 1 7.973698598 0.001536894451 . 1 . . . . . 199 LEU H . 52289 1 337 . 1 . 1 90 90 LEU C C 13 177.5852133 0 . 1 . . . . . 199 LEU C . 52289 1 338 . 1 . 1 90 90 LEU CA C 13 55.51657548 0 . 1 . . . . . 199 LEU CA . 52289 1 339 . 1 . 1 90 90 LEU CB C 13 42.29270033 0 . 1 . . . . . 199 LEU CB . 52289 1 340 . 1 . 1 90 90 LEU N N 15 119.8552142 0.004059713043 . 1 . . . . . 199 LEU N . 52289 1 341 . 1 . 1 91 91 ALA H H 1 8.068046432 0.003809120236 . 1 . . . . . 200 ALA H . 52289 1 342 . 1 . 1 91 91 ALA C C 13 178.193253 0 . 1 . . . . . 200 ALA C . 52289 1 343 . 1 . 1 91 91 ALA CA C 13 53.08480907 0 . 1 . . . . . 200 ALA CA . 52289 1 344 . 1 . 1 91 91 ALA CB C 13 18.82236703 0 . 1 . . . . . 200 ALA CB . 52289 1 345 . 1 . 1 91 91 ALA N N 15 123.880218 0.01095279752 . 1 . . . . . 200 ALA N . 52289 1 346 . 1 . 1 92 92 VAL H H 1 8.004772858 0.003717901694 . 1 . . . . . 201 VAL H . 52289 1 347 . 1 . 1 92 92 VAL C C 13 176.5873122 0 . 1 . . . . . 201 VAL C . 52289 1 348 . 1 . 1 92 92 VAL CA C 13 63.12395252 0 . 1 . . . . . 201 VAL CA . 52289 1 349 . 1 . 1 92 92 VAL CB C 13 32.68528846 0 . 1 . . . . . 201 VAL CB . 52289 1 350 . 1 . 1 92 92 VAL N N 15 119.5497049 0.003401709365 . 1 . . . . . 201 VAL N . 52289 1 351 . 1 . 1 93 93 ILE H H 1 8.14871063 0.003922105576 . 1 . . . . . 202 ILE H . 52289 1 352 . 1 . 1 93 93 ILE CA C 13 61.72436063 0 . 1 . . . . . 202 ILE CA . 52289 1 353 . 1 . 1 93 93 ILE CB C 13 38.37667812 0 . 1 . . . . . 202 ILE CB . 52289 1 354 . 1 . 1 93 93 ILE N N 15 124.4976831 0.01337762894 . 1 . . . . . 202 ILE N . 52289 1 355 . 1 . 1 95 95 GLU C C 13 176.7378596 0 . 1 . . . . . 204 GLU C . 52289 1 356 . 1 . 1 95 95 GLU CA C 13 56.87946949 0 . 1 . . . . . 204 GLU CA . 52289 1 357 . 1 . 1 95 95 GLU CB C 13 30.28856673 0 . 1 . . . . . 204 GLU CB . 52289 1 358 . 1 . 1 96 96 ILE H H 1 8.301517141 0.003560410702 . 1 . . . . . 205 ILE H . 52289 1 359 . 1 . 1 96 96 ILE C C 13 176.3669804 0 . 1 . . . . . 205 ILE C . 52289 1 360 . 1 . 1 96 96 ILE CA C 13 61.53755897 0 . 1 . . . . . 205 ILE CA . 52289 1 361 . 1 . 1 96 96 ILE CB C 13 38.55700000 0 . 1 . . . . . 205 ILE CB . 52289 1 362 . 1 . 1 96 96 ILE N N 15 122.6866259 0.009331264252 . 1 . . . . . 205 ILE N . 52289 1 363 . 1 . 1 97 97 ALA H H 1 8.421401897 0.002829468305 . 1 . . . . . 206 ALA H . 52289 1 364 . 1 . 1 97 97 ALA C C 13 177.5865529 0 . 1 . . . . . 206 ALA C . 52289 1 365 . 1 . 1 97 97 ALA CA C 13 52.60774427 0 . 1 . . . . . 206 ALA CA . 52289 1 366 . 1 . 1 97 97 ALA CB C 13 19.02634494 0 . 1 . . . . . 206 ALA CB . 52289 1 367 . 1 . 1 97 97 ALA N N 15 128.1351538 0.01062257388 . 1 . . . . . 206 ALA N . 52289 1 368 . 1 . 1 98 98 ALA H H 1 8.287213346 0.002364687641 . 1 . . . . . 207 ALA H . 52289 1 369 . 1 . 1 98 98 ALA C C 13 177.8985435 0 . 1 . . . . . 207 ALA C . 52289 1 370 . 1 . 1 98 98 ALA CA C 13 52.51373539 0 . 1 . . . . . 207 ALA CA . 52289 1 371 . 1 . 1 98 98 ALA CB C 13 19.19724295 0 . 1 . . . . . 207 ALA CB . 52289 1 372 . 1 . 1 98 98 ALA N N 15 123.4158254 0.004750677468 . 1 . . . . . 207 ALA N . 52289 1 373 . 1 . 1 99 99 GLU H H 1 8.377526651 0.001894853707 . 1 . . . . . 208 GLU H . 52289 1 374 . 1 . 1 99 99 GLU C C 13 176.3816499 0 . 1 . . . . . 208 GLU C . 52289 1 375 . 1 . 1 99 99 GLU CA C 13 56.3839062 0 . 1 . . . . . 208 GLU CA . 52289 1 376 . 1 . 1 99 99 GLU CB C 13 30.48663685 0 . 1 . . . . . 208 GLU CB . 52289 1 377 . 1 . 1 99 99 GLU N N 15 120.3224033 0.004445606606 . 1 . . . . . 208 GLU N . 52289 1 378 . 1 . 1 103 103 SER H H 1 8.523229965 0.002277702609 . 1 . . . . . 212 SER H . 52289 1 379 . 1 . 1 103 103 SER C C 13 174.5197778 0 . 1 . . . . . 212 SER C . 52289 1 380 . 1 . 1 103 103 SER CA C 13 58.44734956 0 . 1 . . . . . 212 SER CA . 52289 1 381 . 1 . 1 103 103 SER CB C 13 63.9617713 0 . 1 . . . . . 212 SER CB . 52289 1 382 . 1 . 1 103 103 SER N N 15 117.9853746 0.01422994982 . 1 . . . . . 212 SER N . 52289 1 383 . 1 . 1 104 104 SER H H 1 8.44748759 0.00302507049 . 1 . . . . . 213 SER H . 52289 1 384 . 1 . 1 104 104 SER C C 13 174.8037485 0 . 1 . . . . . 213 SER C . 52289 1 385 . 1 . 1 104 104 SER CA C 13 58.33806799 0 . 1 . . . . . 213 SER CA . 52289 1 386 . 1 . 1 104 104 SER CB C 13 63.83082082 0 . 1 . . . . . 213 SER CB . 52289 1 387 . 1 . 1 104 104 SER N N 15 117.9302834 0.002054724015 . 1 . . . . . 213 SER N . 52289 1 388 . 1 . 1 105 105 GLU H H 1 8.626338991 0.001869501993 . 1 . . . . . 214 GLU H . 52289 1 389 . 1 . 1 105 105 GLU C C 13 176.915093 0 . 1 . . . . . 214 GLU C . 52289 1 390 . 1 . 1 105 105 GLU CA C 13 56.78660797 0 . 1 . . . . . 214 GLU CA . 52289 1 391 . 1 . 1 105 105 GLU CB C 13 30.27662341 0 . 1 . . . . . 214 GLU CB . 52289 1 392 . 1 . 1 105 105 GLU N N 15 122.9269367 0.02695609232 . 1 . . . . . 214 GLU N . 52289 1 393 . 1 . 1 106 106 SEP H H 1 8.883158115 0.001657706125 . 1 . . . . . 215 SEP H . 52289 1 394 . 1 . 1 106 106 SEP C C 13 175.0268256 0 . 1 . . . . . 215 SEP C . 52289 1 395 . 1 . 1 106 106 SEP CA C 13 58.02645563 0 . 1 . . . . . 215 SEP CA . 52289 1 396 . 1 . 1 106 106 SEP CB C 13 65.6101532 0 . 1 . . . . . 215 SEP CB . 52289 1 397 . 1 . 1 106 106 SEP N N 15 117.6783557 0.02503358586 . 1 . . . . . 215 SEP N . 52289 1 398 . 1 . 1 107 107 THR H H 1 8.355427679 0.002471036636 . 1 . . . . . 216 THR H . 52289 1 399 . 1 . 1 107 107 THR C C 13 175.1431542 0 . 1 . . . . . 216 THR C . 52289 1 400 . 1 . 1 107 107 THR CA C 13 61.96212982 0 . 1 . . . . . 216 THR CA . 52289 1 401 . 1 . 1 107 107 THR CB C 13 69.79671194 0 . 1 . . . . . 216 THR CB . 52289 1 402 . 1 . 1 107 107 THR N N 15 115.5008106 0.002606698788 . 1 . . . . . 216 THR N . 52289 1 403 . 1 . 1 108 108 GLY H H 1 8.312720275 0.002038702663 . 1 . . . . . 217 GLY H . 52289 1 404 . 1 . 1 108 108 GLY C C 13 173.7675344 0 . 1 . . . . . 217 GLY C . 52289 1 405 . 1 . 1 108 108 GLY CA C 13 44.97025977 0 . 1 . . . . . 217 GLY CA . 52289 1 406 . 1 . 1 108 108 GLY N N 15 111.4009636 0.02824318343 . 1 . . . . . 217 GLY N . 52289 1 407 . 1 . 1 109 109 TPO H H 1 9.324706547 0.002186406696 . 1 . . . . . 218 TPO H . 52289 1 408 . 1 . 1 109 109 TPO C C 13 172.9240012 0 . 1 . . . . . 218 TPO C . 52289 1 409 . 1 . 1 109 109 TPO CA C 13 61.04335326 0 . 1 . . . . . 218 TPO CA . 52289 1 410 . 1 . 1 109 109 TPO CB C 13 72.78956392 0 . 1 . . . . . 218 TPO CB . 52289 1 411 . 1 . 1 109 109 TPO N N 15 122.3060655 0.005875129029 . 1 . . . . . 218 TPO N . 52289 1 412 . 1 . 1 110 110 PRO C C 13 176.8726648 0 . 1 . . . . . 219 PRO C . 52289 1 413 . 1 . 1 110 110 PRO CA C 13 63.11215118 0 . 1 . . . . . 219 PRO CA . 52289 1 414 . 1 . 1 110 110 PRO CB C 13 32.38430777 0 . 1 . . . . . 219 PRO CB . 52289 1 415 . 1 . 1 111 111 SEP H H 1 9.198898556 0.0015412592 . 1 . . . . . 220 SEP H . 52289 1 416 . 1 . 1 111 111 SEP C C 13 174.2106316 0 . 1 . . . . . 220 SEP C . 52289 1 417 . 1 . 1 111 111 SEP CA C 13 58.25003912 0 . 1 . . . . . 220 SEP CA . 52289 1 418 . 1 . 1 111 111 SEP CB C 13 65.60428903 0 . 1 . . . . . 220 SEP CB . 52289 1 419 . 1 . 1 111 111 SEP N N 15 118.8848019 0.002518416433 . 1 . . . . . 220 SEP N . 52289 1 420 . 1 . 1 112 112 ASN H H 1 8.632655207 0.001899037968 . 1 . . . . . 221 ASN H . 52289 1 421 . 1 . 1 112 112 ASN C C 13 173.1898519 0 . 1 . . . . . 221 ASN C . 52289 1 422 . 1 . 1 112 112 ASN CA C 13 51.14286148 0 . 1 . . . . . 221 ASN CA . 52289 1 423 . 1 . 1 112 112 ASN CB C 13 39.26855764 0 . 1 . . . . . 221 ASN CB . 52289 1 424 . 1 . 1 112 112 ASN N N 15 120.565953 0.005684186461 . 1 . . . . . 221 ASN N . 52289 1 425 . 1 . 1 113 113 PRO C C 13 176.6329678 0 . 1 . . . . . 222 PRO C . 52289 1 426 . 1 . 1 113 113 PRO CA C 13 63.41522241 0 . 1 . . . . . 222 PRO CA . 52289 1 427 . 1 . 1 113 113 PRO CB C 13 32.25960126 0 . 1 . . . . . 222 PRO CB . 52289 1 428 . 1 . 1 114 114 ASP H H 1 8.38748274 0.00234197711 . 1 . . . . . 223 ASP H . 52289 1 429 . 1 . 1 114 114 ASP C C 13 176.4536701 0 . 1 . . . . . 223 ASP C . 52289 1 430 . 1 . 1 114 114 ASP CA C 13 54.36149818 0 . 1 . . . . . 223 ASP CA . 52289 1 431 . 1 . 1 114 114 ASP CB C 13 40.93386668 0 . 1 . . . . . 223 ASP CB . 52289 1 432 . 1 . 1 114 114 ASP N N 15 120.0014025 0.01145680603 . 1 . . . . . 223 ASP N . 52289 1 433 . 1 . 1 115 115 LEU H H 1 8.124255002 0.003025455847 . 1 . . . . . 224 LEU H . 52289 1 434 . 1 . 1 115 115 LEU CA C 13 55.38283152 0 . 1 . . . . . 224 LEU CA . 52289 1 435 . 1 . 1 115 115 LEU CB C 13 42.14605532 0 . 1 . . . . . 224 LEU CB . 52289 1 436 . 1 . 1 115 115 LEU N N 15 123.0013243 0.01324976524 . 1 . . . . . 224 LEU N . 52289 1 437 . 1 . 1 116 116 ASP H H 1 8.394947032 0.001545170063 . 1 . . . . . 225 ASP H . 52289 1 438 . 1 . 1 116 116 ASP C C 13 176.0032235 0 . 1 . . . . . 225 ASP C . 52289 1 439 . 1 . 1 116 116 ASP CA C 13 54.31730045 0 . 1 . . . . . 225 ASP CA . 52289 1 440 . 1 . 1 116 116 ASP CB C 13 41.17589171 0 . 1 . . . . . 225 ASP CB . 52289 1 441 . 1 . 1 116 116 ASP N N 15 121.3616526 0.002217300784 . 1 . . . . . 225 ASP N . 52289 1 442 . 1 . 1 117 117 ALA H H 1 8.233659672 0.0009523592987 . 1 . . . . . 226 ALA H . 52289 1 443 . 1 . 1 117 117 ALA C C 13 178.3622359 0 . 1 . . . . . 226 ALA C . 52289 1 444 . 1 . 1 117 117 ALA CA C 13 52.68158567 0 . 1 . . . . . 226 ALA CA . 52289 1 445 . 1 . 1 117 117 ALA CB C 13 19.36700282 0 . 1 . . . . . 226 ALA CB . 52289 1 446 . 1 . 1 117 117 ALA N N 15 124.9972827 0.006630122591 . 1 . . . . . 226 ALA N . 52289 1 447 . 1 . 1 118 118 GLY H H 1 8.492869232 0.001386396042 . 1 . . . . . 227 GLY H . 52289 1 448 . 1 . 1 118 118 GLY C C 13 173.9908946 0 . 1 . . . . . 227 GLY C . 52289 1 449 . 1 . 1 118 118 GLY CA C 13 45.23915285 0 . 1 . . . . . 227 GLY CA . 52289 1 450 . 1 . 1 118 118 GLY N N 15 108.465877 0.002941437407 . 1 . . . . . 227 GLY N . 52289 1 451 . 1 . 1 119 119 VAL H H 1 8.054211004 0.002295166461 . 1 . . . . . 228 VAL H . 52289 1 452 . 1 . 1 119 119 VAL C C 13 176.1856143 0 . 1 . . . . . 228 VAL C . 52289 1 453 . 1 . 1 119 119 VAL CA C 13 61.66866241 0 . 1 . . . . . 228 VAL CA . 52289 1 454 . 1 . 1 119 119 VAL CB C 13 33.18750409 0 . 1 . . . . . 228 VAL CB . 52289 1 455 . 1 . 1 119 119 VAL N N 15 118.9404266 0.002102326957 . 1 . . . . . 228 VAL N . 52289 1 456 . 1 . 1 120 120 SEP H H 1 8.944920396 0.003025922978 . 1 . . . . . 229 SEP H . 52289 1 457 . 1 . 1 120 120 SEP C C 13 173.7957751 0 . 1 . . . . . 229 SEP C . 52289 1 458 . 1 . 1 120 120 SEP CA C 13 57.16429703 0 . 1 . . . . . 229 SEP CA . 52289 1 459 . 1 . 1 120 120 SEP CB C 13 65.98282147 0 . 1 . . . . . 229 SEP CB . 52289 1 460 . 1 . 1 120 120 SEP N N 15 121.3875323 0.00174649406 . 1 . . . . . 229 SEP N . 52289 1 461 . 1 . 1 121 121 GLU H H 1 8.574398959 0.001203006622 . 1 . . . . . 230 GLU H . 52289 1 462 . 1 . 1 121 121 GLU C C 13 175.777495 0 . 1 . . . . . 230 GLU C . 52289 1 463 . 1 . 1 121 121 GLU CA C 13 56.65575566 0 . 1 . . . . . 230 GLU CA . 52289 1 464 . 1 . 1 121 121 GLU CB C 13 29.63859886 0 . 1 . . . . . 230 GLU CB . 52289 1 465 . 1 . 1 121 121 GLU N N 15 122.7968151 0.03046953909 . 1 . . . . . 230 GLU N . 52289 1 466 . 1 . 1 123 123 SER C C 13 175.295854 0 . 1 . . . . . 232 SER C . 52289 1 467 . 1 . 1 123 123 SER CA C 13 58.37591176 0 . 1 . . . . . 232 SER CA . 52289 1 468 . 1 . 1 123 123 SER CB C 13 63.72141108 0 . 1 . . . . . 232 SER CB . 52289 1 469 . 1 . 1 124 124 GLY H H 1 8.597973996 0.006505801304 . 1 . . . . . 233 GLY H . 52289 1 470 . 1 . 1 124 124 GLY C C 13 173.9764026 0 . 1 . . . . . 233 GLY C . 52289 1 471 . 1 . 1 124 124 GLY CA C 13 45.41901716 0 . 1 . . . . . 233 GLY CA . 52289 1 472 . 1 . 1 124 124 GLY N N 15 110.8384552 0.01849597196 . 1 . . . . . 233 GLY N . 52289 1 473 . 1 . 1 125 125 ASP H H 1 8.206126798 0.001574949537 . 1 . . . . . 234 ASP H . 52289 1 474 . 1 . 1 125 125 ASP C C 13 176.1762703 0 . 1 . . . . . 234 ASP C . 52289 1 475 . 1 . 1 125 125 ASP CA C 13 54.49757258 0 . 1 . . . . . 234 ASP CA . 52289 1 476 . 1 . 1 125 125 ASP CB C 13 40.89255926 0 . 1 . . . . . 234 ASP CB . 52289 1 477 . 1 . 1 125 125 ASP N N 15 120.6436926 0.008010211646 . 1 . . . . . 234 ASP N . 52289 1 478 . 1 . 1 126 126 TRP H H 1 8.105181277 0.00163164717 . 1 . . . . . 235 TRP H . 52289 1 479 . 1 . 1 126 126 TRP C C 13 176.0082784 0 . 1 . . . . . 235 TRP C . 52289 1 480 . 1 . 1 126 126 TRP CA C 13 57.34867147 0 . 1 . . . . . 235 TRP CA . 52289 1 481 . 1 . 1 126 126 TRP CB C 13 29.32030388 0 . 1 . . . . . 235 TRP CB . 52289 1 482 . 1 . 1 126 126 TRP N N 15 121.4532653 0.03399564662 . 1 . . . . . 235 TRP N . 52289 1 483 . 1 . 1 127 127 LEU H H 1 7.927949835 0.001331608436 . 1 . . . . . 236 LEU H . 52289 1 484 . 1 . 1 127 127 LEU C C 13 176.5325199 0 . 1 . . . . . 236 LEU C . 52289 1 485 . 1 . 1 127 127 LEU CA C 13 54.76475115 0 . 1 . . . . . 236 LEU CA . 52289 1 486 . 1 . 1 127 127 LEU CB C 13 42.72421218 0 . 1 . . . . . 236 LEU CB . 52289 1 487 . 1 . 1 127 127 LEU N N 15 124.3664641 0.02177579404 . 1 . . . . . 236 LEU N . 52289 1 488 . 1 . 1 128 128 ASP H H 1 8.22820257 0.002135398436 . 1 . . . . . 237 ASP H . 52289 1 489 . 1 . 1 128 128 ASP C C 13 175.91217 0 . 1 . . . . . 237 ASP C . 52289 1 490 . 1 . 1 128 128 ASP CA C 13 54.32018138 0 . 1 . . . . . 237 ASP CA . 52289 1 491 . 1 . 1 128 128 ASP CB C 13 40.95290126 0 . 1 . . . . . 237 ASP CB . 52289 1 492 . 1 . 1 128 128 ASP N N 15 121.8111943 0.023666046 . 1 . . . . . 237 ASP N . 52289 1 493 . 1 . 1 129 129 GLN H H 1 8.309510074 0 . 1 . . . . . 238 GLN H . 52289 1 494 . 1 . 1 129 129 GLN C C 13 175.562859 0 . 1 . . . . . 238 GLN C . 52289 1 495 . 1 . 1 129 129 GLN CA C 13 55.24469174 0 . 1 . . . . . 238 GLN CA . 52289 1 496 . 1 . 1 129 129 GLN CB C 13 30.18192214 0 . 1 . . . . . 238 GLN CB . 52289 1 497 . 1 . 1 129 129 GLN N N 15 120.8605991 0 . 1 . . . . . 238 GLN N . 52289 1 498 . 1 . 1 130 130 ASP H H 1 8.50528199 0.003212764253 . 1 . . . . . 239 ASP H . 52289 1 499 . 1 . 1 130 130 ASP C C 13 176.4186016 0 . 1 . . . . . 239 ASP C . 52289 1 500 . 1 . 1 130 130 ASP CA C 13 54.48113533 0 . 1 . . . . . 239 ASP CA . 52289 1 501 . 1 . 1 130 130 ASP CB C 13 41.39932843 0 . 1 . . . . . 239 ASP CB . 52289 1 502 . 1 . 1 130 130 ASP N N 15 122.8453157 0.01509528783 . 1 . . . . . 239 ASP N . 52289 1 503 . 1 . 1 131 131 SEP H H 1 8.906695984 0.001650855814 . 1 . . . . . 240 SEP H . 52289 1 504 . 1 . 1 131 131 SEP C C 13 174.1056662 0 . 1 . . . . . 240 SEP C . 52289 1 505 . 1 . 1 131 131 SEP CA C 13 57.72219917 0 . 1 . . . . . 240 SEP CA . 52289 1 506 . 1 . 1 131 131 SEP CB C 13 65.74928993 0 . 1 . . . . . 240 SEP CB . 52289 1 507 . 1 . 1 131 131 SEP N N 15 118.2664391 0.0006564494388 . 1 . . . . . 240 SEP N . 52289 1 508 . 1 . 1 132 132 VAL H H 1 8.390235695 0.0002751947676 . 1 . . . . . 241 VAL H . 52289 1 509 . 1 . 1 132 132 VAL C C 13 176.2048008 0 . 1 . . . . . 241 VAL C . 52289 1 510 . 1 . 1 132 132 VAL CA C 13 61.71895147 0 . 1 . . . . . 241 VAL CA . 52289 1 511 . 1 . 1 132 132 VAL CB C 13 33.43290741 0 . 1 . . . . . 241 VAL CB . 52289 1 512 . 1 . 1 132 132 VAL N N 15 122.107344 0.01524331357 . 1 . . . . . 241 VAL N . 52289 1 513 . 1 . 1 133 133 SEP H H 1 9.013594975 0.001543053282 . 1 . . . . . 242 SEP H . 52289 1 514 . 1 . 1 133 133 SEP C C 13 174.3680581 0 . 1 . . . . . 242 SEP C . 52289 1 515 . 1 . 1 133 133 SEP CA C 13 57.63823378 0 . 1 . . . . . 242 SEP CA . 52289 1 516 . 1 . 1 133 133 SEP CB C 13 65.96759993 0 . 1 . . . . . 242 SEP CB . 52289 1 517 . 1 . 1 133 133 SEP N N 15 121.7737366 0.006113137023 . 1 . . . . . 242 SEP N . 52289 1 518 . 1 . 1 134 134 ASP H H 1 8.554095218 0.002523688238 . 1 . . . . . 243 ASP H . 52289 1 519 . 1 . 1 134 134 ASP C C 13 175.8132102 0 . 1 . . . . . 243 ASP C . 52289 1 520 . 1 . 1 134 134 ASP CA C 13 54.63492111 0 . 1 . . . . . 243 ASP CA . 52289 1 521 . 1 . 1 134 134 ASP CB C 13 41.2434551 0 . 1 . . . . . 243 ASP CB . 52289 1 522 . 1 . 1 134 134 ASP N N 15 123.0715906 0.002494154634 . 1 . . . . . 243 ASP N . 52289 1 523 . 1 . 1 135 135 GLN H H 1 8.368216425 0 . 1 . . . . . 244 GLN H . 52289 1 524 . 1 . 1 135 135 GLN C C 13 175.4495377 0 . 1 . . . . . 244 GLN C . 52289 1 525 . 1 . 1 135 135 GLN CA C 13 55.1617378 0 . 1 . . . . . 244 GLN CA . 52289 1 526 . 1 . 1 135 135 GLN CB C 13 29.57969456 0 . 1 . . . . . 244 GLN CB . 52289 1 527 . 1 . 1 135 135 GLN N N 15 120.854854 0 . 1 . . . . . 244 GLN N . 52289 1 528 . 1 . 1 136 136 PHE H H 1 8.308902959 0.000777971012 . 1 . . . . . 245 PHE H . 52289 1 529 . 1 . 1 136 136 PHE C C 13 175.8574354 0 . 1 . . . . . 245 PHE C . 52289 1 530 . 1 . 1 136 136 PHE CA C 13 57.22681038 0 . 1 . . . . . 245 PHE CA . 52289 1 531 . 1 . 1 136 136 PHE CB C 13 40.00409058 0 . 1 . . . . . 245 PHE CB . 52289 1 532 . 1 . 1 136 136 PHE N N 15 121.3945381 0.004799521364 . 1 . . . . . 245 PHE N . 52289 1 533 . 1 . 1 137 137 SEP H H 1 8.95221222 0.002861817826 . 1 . . . . . 246 SEP H . 52289 1 534 . 1 . 1 137 137 SEP C C 13 174.0202307 0 . 1 . . . . . 246 SEP C . 52289 1 535 . 1 . 1 137 137 SEP CA C 13 57.72385857 0 . 1 . . . . . 246 SEP CA . 52289 1 536 . 1 . 1 137 137 SEP CB C 13 65.72633444 0 . 1 . . . . . 246 SEP CB . 52289 1 537 . 1 . 1 137 137 SEP N N 15 119.2065359 0.004302215424 . 1 . . . . . 246 SEP N . 52289 1 538 . 1 . 1 138 138 VAL H H 1 8.337927546 0 . 1 . . . . . 247 VAL H . 52289 1 539 . 1 . 1 138 138 VAL C C 13 175.7711154 0 . 1 . . . . . 247 VAL C . 52289 1 540 . 1 . 1 138 138 VAL CA C 13 62.06539165 0 . 1 . . . . . 247 VAL CA . 52289 1 541 . 1 . 1 138 138 VAL CB C 13 33.32841763 0 . 1 . . . . . 247 VAL CB . 52289 1 542 . 1 . 1 138 138 VAL N N 15 122.353439 0 . 1 . . . . . 247 VAL N . 52289 1 543 . 1 . 1 139 139 GLU H H 1 8.514018143 0.0009058587236 . 1 . . . . . 248 GLU H . 52289 1 544 . 1 . 1 139 139 GLU C C 13 175.8760509 0 . 1 . . . . . 248 GLU C . 52289 1 545 . 1 . 1 139 139 GLU CA C 13 56.29446653 0 . 1 . . . . . 248 GLU CA . 52289 1 546 . 1 . 1 139 139 GLU N N 15 125.4273062 0.00487846781 . 1 . . . . . 248 GLU N . 52289 1 547 . 1 . 1 140 140 PHE H H 1 8.354814741 0 . 1 . . . . . 249 PHE H . 52289 1 548 . 1 . 1 140 140 PHE C C 13 175.2373828 0 . 1 . . . . . 249 PHE C . 52289 1 549 . 1 . 1 140 140 PHE CA C 13 57.45815579 0 . 1 . . . . . 249 PHE CA . 52289 1 550 . 1 . 1 140 140 PHE CB C 13 39.97110245 0 . 1 . . . . . 249 PHE CB . 52289 1 551 . 1 . 1 140 140 PHE N N 15 122.2331296 0 . 1 . . . . . 249 PHE N . 52289 1 552 . 1 . 1 141 141 GLU H H 1 8.455234762 0.002718638489 . 1 . . . . . 250 GLU H . 52289 1 553 . 1 . 1 141 141 GLU C C 13 175.7409543 0 . 1 . . . . . 250 GLU C . 52289 1 554 . 1 . 1 141 141 GLU CA C 13 56.03508194 0 . 1 . . . . . 250 GLU CA . 52289 1 555 . 1 . 1 141 141 GLU CB C 13 30.6073784 0 . 1 . . . . . 250 GLU CB . 52289 1 556 . 1 . 1 141 141 GLU N N 15 123.8111617 0.006949210697 . 1 . . . . . 250 GLU N . 52289 1 557 . 1 . 1 142 142 VAL H H 1 8.384647542 0.001302075933 . 1 . . . . . 251 VAL H . 52289 1 558 . 1 . 1 142 142 VAL C C 13 175.984868 0 . 1 . . . . . 251 VAL C . 52289 1 559 . 1 . 1 142 142 VAL CA C 13 62.042106 0 . 1 . . . . . 251 VAL CA . 52289 1 560 . 1 . 1 142 142 VAL CB C 13 32.95602138 0 . 1 . . . . . 251 VAL CB . 52289 1 561 . 1 . 1 142 142 VAL N N 15 122.682101 0.004171328289 . 1 . . . . . 251 VAL N . 52289 1 562 . 1 . 1 143 143 GLU H H 1 8.605834997 0.001513155059 . 1 . . . . . 252 GLU H . 52289 1 563 . 1 . 1 143 143 GLU C C 13 176.3378014 0 . 1 . . . . . 252 GLU C . 52289 1 564 . 1 . 1 143 143 GLU CA C 13 56.23934873 0 . 1 . . . . . 252 GLU CA . 52289 1 565 . 1 . 1 143 143 GLU CB C 13 30.89298205 0 . 1 . . . . . 252 GLU CB . 52289 1 566 . 1 . 1 143 143 GLU N N 15 126.1863997 0.01043243711 . 1 . . . . . 252 GLU N . 52289 1 567 . 1 . 1 144 144 SEP H H 1 8.939778741 0.002098380973 . 1 . . . . . 253 SEP H . 52289 1 568 . 1 . 1 144 144 SEP C C 13 173.8640255 0 . 1 . . . . . 253 SEP C . 52289 1 569 . 1 . 1 144 144 SEP CA C 13 57.6451136 0 . 1 . . . . . 253 SEP CA . 52289 1 570 . 1 . 1 144 144 SEP CB C 13 65.63241403 0 . 1 . . . . . 253 SEP CB . 52289 1 571 . 1 . 1 144 144 SEP N N 15 119.8020015 0.003923230916 . 1 . . . . . 253 SEP N . 52289 1 572 . 1 . 1 145 145 LEU H H 1 8.576905068 0.001517993816 . 1 . . . . . 254 LEU H . 52289 1 573 . 1 . 1 145 145 LEU C C 13 176.9284262 0 . 1 . . . . . 254 LEU C . 52289 1 574 . 1 . 1 145 145 LEU CA C 13 54.74838598 0 . 1 . . . . . 254 LEU CA . 52289 1 575 . 1 . 1 145 145 LEU CB C 13 43.05497816 0 . 1 . . . . . 254 LEU CB . 52289 1 576 . 1 . 1 145 145 LEU N N 15 125.3115692 0.006993383303 . 1 . . . . . 254 LEU N . 52289 1 577 . 1 . 1 146 146 ASP H H 1 8.574836637 0 . 1 . . . . . 255 ASP H . 52289 1 578 . 1 . 1 146 146 ASP C C 13 176.6307673 0 . 1 . . . . . 255 ASP C . 52289 1 579 . 1 . 1 146 146 ASP CA C 13 54.06431466 0 . 1 . . . . . 255 ASP CA . 52289 1 580 . 1 . 1 146 146 ASP CB C 13 41.68291628 0 . 1 . . . . . 255 ASP CB . 52289 1 581 . 1 . 1 146 146 ASP N N 15 123.1048397 0 . 1 . . . . . 255 ASP N . 52289 1 582 . 1 . 1 147 147 SEP H H 1 9.04898949 0.002137242327 . 1 . . . . . 256 SEP H . 52289 1 583 . 1 . 1 147 147 SEP C C 13 174.5890094 0 . 1 . . . . . 256 SEP C . 52289 1 584 . 1 . 1 147 147 SEP CA C 13 58.18602992 0 . 1 . . . . . 256 SEP CA . 52289 1 585 . 1 . 1 147 147 SEP CB C 13 65.75646813 0 . 1 . . . . . 256 SEP CB . 52289 1 586 . 1 . 1 147 147 SEP N N 15 119.2201303 0.006602836152 . 1 . . . . . 256 SEP N . 52289 1 587 . 1 . 1 148 148 GLU C C 13 175.7372994 0 . 1 . . . . . 257 GLU C . 52289 1 588 . 1 . 1 148 148 GLU CA C 13 56.54777679 0 . 1 . . . . . 257 GLU CA . 52289 1 589 . 1 . 1 148 148 GLU CB C 13 30.20234297 0 . 1 . . . . . 257 GLU CB . 52289 1 590 . 1 . 1 149 149 ASP H H 1 8.294728327 0.002110808887 . 1 . . . . . 258 ASP H . 52289 1 591 . 1 . 1 149 149 ASP C C 13 175.5474974 0 . 1 . . . . . 258 ASP C . 52289 1 592 . 1 . 1 149 149 ASP CA C 13 53.86623777 0 . 1 . . . . . 258 ASP CA . 52289 1 593 . 1 . 1 149 149 ASP CB C 13 41.33823877 0 . 1 . . . . . 258 ASP CB . 52289 1 594 . 1 . 1 149 149 ASP N N 15 121.701287 0.002820439834 . 1 . . . . . 258 ASP N . 52289 1 595 . 1 . 1 150 150 TYR H H 1 8.072760328 0.002781815335 . 1 . . . . . 259 TYR H . 52289 1 596 . 1 . 1 150 150 TYR C C 13 175.7602698 0 . 1 . . . . . 259 TYR C . 52289 1 597 . 1 . 1 150 150 TYR CA C 13 57.39409684 0 . 1 . . . . . 259 TYR CA . 52289 1 598 . 1 . 1 150 150 TYR CB C 13 39.25509555 0 . 1 . . . . . 259 TYR CB . 52289 1 599 . 1 . 1 150 150 TYR N N 15 121.1346397 0.007950250556 . 1 . . . . . 259 TYR N . 52289 1 600 . 1 . 1 151 151 SEP H H 1 8.80142035 0.002936317038 . 1 . . . . . 260 SEP H . 52289 1 601 . 1 . 1 151 151 SEP C C 13 173.7959497 0 . 1 . . . . . 260 SEP C . 52289 1 602 . 1 . 1 151 151 SEP CA C 13 57.27806968 0 . 1 . . . . . 260 SEP CA . 52289 1 603 . 1 . 1 151 151 SEP CB C 13 65.78057137 0 . 1 . . . . . 260 SEP CB . 52289 1 604 . 1 . 1 151 151 SEP N N 15 119.0746998 0.0007364045579 . 1 . . . . . 260 SEP N . 52289 1 605 . 1 . 1 152 152 LEU H H 1 8.466778125 0.001786242206 . 1 . . . . . 261 LEU H . 52289 1 606 . 1 . 1 152 152 LEU C C 13 177.5416385 0 . 1 . . . . . 261 LEU C . 52289 1 607 . 1 . 1 152 152 LEU CA C 13 54.93197822 0 . 1 . . . . . 261 LEU CA . 52289 1 608 . 1 . 1 152 152 LEU CB C 13 42.96857565 0 . 1 . . . . . 261 LEU CB . 52289 1 609 . 1 . 1 152 152 LEU N N 15 125.0575864 0.006941382436 . 1 . . . . . 261 LEU N . 52289 1 610 . 1 . 1 153 153 SEP H H 1 8.92818447 0.002035114736 . 1 . . . . . 262 SEP H . 52289 1 611 . 1 . 1 153 153 SEP C C 13 174.3736909 0 . 1 . . . . . 262 SEP C . 52289 1 612 . 1 . 1 153 153 SEP CA C 13 57.84379386 0 . 1 . . . . . 262 SEP CA . 52289 1 613 . 1 . 1 153 153 SEP CB C 13 65.69737663 0 . 1 . . . . . 262 SEP CB . 52289 1 614 . 1 . 1 153 153 SEP N N 15 119.5846424 0.0486235578 . 1 . . . . . 262 SEP N . 52289 1 615 . 1 . 1 154 154 GLU H H 1 8.629750816 0.0000502 . 1 . . . . . 263 GLU H . 52289 1 616 . 1 . 1 154 154 GLU C C 13 176.4920753 0 . 1 . . . . . 263 GLU C . 52289 1 617 . 1 . 1 154 154 GLU N N 15 123.2992112 0.001204296211 . 1 . . . . . 263 GLU N . 52289 1 618 . 1 . 1 155 155 GLU H H 1 8.654449014 0 . 1 . . . . . 264 GLU H . 52289 1 619 . 1 . 1 155 155 GLU C C 13 177.2314177 0 . 1 . . . . . 264 GLU C . 52289 1 620 . 1 . 1 155 155 GLU CA C 13 56.84700054 0 . 1 . . . . . 264 GLU CA . 52289 1 621 . 1 . 1 155 155 GLU CB C 13 30.31820624 0 . 1 . . . . . 264 GLU CB . 52289 1 622 . 1 . 1 155 155 GLU N N 15 123.3336814 0 . 1 . . . . . 264 GLU N . 52289 1 623 . 1 . 1 156 156 GLY H H 1 8.649492288 0.001971885998 . 1 . . . . . 265 GLY H . 52289 1 624 . 1 . 1 156 156 GLY C C 13 174.1569187 0 . 1 . . . . . 265 GLY C . 52289 1 625 . 1 . 1 156 156 GLY CA C 13 45.39497405 0 . 1 . . . . . 265 GLY CA . 52289 1 626 . 1 . 1 156 156 GLY N N 15 110.8002498 0.01318212308 . 1 . . . . . 265 GLY N . 52289 1 627 . 1 . 1 157 157 GLN H H 1 8.37592244 0 . 1 . . . . . 266 GLN H . 52289 1 628 . 1 . 1 157 157 GLN C C 13 175.9644275 0 . 1 . . . . . 266 GLN C . 52289 1 629 . 1 . 1 157 157 GLN CA C 13 55.56360679 0 . 1 . . . . . 266 GLN CA . 52289 1 630 . 1 . 1 157 157 GLN CB C 13 29.76927068 0 . 1 . . . . . 266 GLN CB . 52289 1 631 . 1 . 1 157 157 GLN N N 15 119.9929208 0 . 1 . . . . . 266 GLN N . 52289 1 632 . 1 . 1 158 158 GLU H H 1 8.685282883 0.001482621836 . 1 . . . . . 267 GLU H . 52289 1 633 . 1 . 1 158 158 GLU C C 13 176.3764296 0 . 1 . . . . . 267 GLU C . 52289 1 634 . 1 . 1 158 158 GLU CA C 13 56.47080476 0 . 1 . . . . . 267 GLU CA . 52289 1 635 . 1 . 1 158 158 GLU CB C 13 30.19441421 0 . 1 . . . . . 267 GLU CB . 52289 1 636 . 1 . 1 158 158 GLU N N 15 122.9470409 0.001765581128 . 1 . . . . . 267 GLU N . 52289 1 637 . 1 . 1 159 159 LEU H H 1 8.510191711 0.001685772229 . 1 . . . . . 268 LEU H . 52289 1 638 . 1 . 1 159 159 LEU C C 13 177.3635179 0 . 1 . . . . . 268 LEU C . 52289 1 639 . 1 . 1 159 159 LEU CA C 13 54.91279085 0 . 1 . . . . . 268 LEU CA . 52289 1 640 . 1 . 1 159 159 LEU CB C 13 42.48796784 0 . 1 . . . . . 268 LEU CB . 52289 1 641 . 1 . 1 159 159 LEU N N 15 124.4414299 0.001438618259 . 1 . . . . . 268 LEU N . 52289 1 642 . 1 . 1 160 160 SER H H 1 8.545198461 0.002493592373 . 1 . . . . . 269 SER H . 52289 1 643 . 1 . 1 160 160 SER C C 13 174.3667465 0 . 1 . . . . . 269 SER C . 52289 1 644 . 1 . 1 160 160 SER CA C 13 57.99456773 0 . 1 . . . . . 269 SER CA . 52289 1 645 . 1 . 1 160 160 SER CB C 13 64.17135568 0 . 1 . . . . . 269 SER CB . 52289 1 646 . 1 . 1 160 160 SER N N 15 117.5528789 0.003670504504 . 1 . . . . . 269 SER N . 52289 1 647 . 1 . 1 161 161 ASP H H 1 8.571857803 0.001831375574 . 1 . . . . . 270 ASP H . 52289 1 648 . 1 . 1 161 161 ASP C C 13 176.4632686 0 . 1 . . . . . 270 ASP C . 52289 1 649 . 1 . 1 161 161 ASP CA C 13 54.46467115 0 . 1 . . . . . 270 ASP CA . 52289 1 650 . 1 . 1 161 161 ASP CB C 13 41.24647529 0 . 1 . . . . . 270 ASP CB . 52289 1 651 . 1 . 1 161 161 ASP N N 15 123.447118 0.004510315745 . 1 . . . . . 270 ASP N . 52289 1 652 . 1 . 1 162 162 GLU H H 1 8.448145136 0.001772206852 . 1 . . . . . 271 GLU H . 52289 1 653 . 1 . 1 162 162 GLU C C 13 176.3872344 0 . 1 . . . . . 271 GLU C . 52289 1 654 . 1 . 1 162 162 GLU CA C 13 56.70828756 0 . 1 . . . . . 271 GLU CA . 52289 1 655 . 1 . 1 162 162 GLU CB C 13 30.39361705 0 . 1 . . . . . 271 GLU CB . 52289 1 656 . 1 . 1 162 162 GLU N N 15 121.0651505 0.0405886342 . 1 . . . . . 271 GLU N . 52289 1 657 . 1 . 1 163 163 ASP H H 1 8.433517576 0.002541442552 . 1 . . . . . 272 ASP H . 52289 1 658 . 1 . 1 163 163 ASP C C 13 176.1314514 0 . 1 . . . . . 272 ASP C . 52289 1 659 . 1 . 1 163 163 ASP CA C 13 54.44224321 0 . 1 . . . . . 272 ASP CA . 52289 1 660 . 1 . 1 163 163 ASP CB C 13 41.36978578 0 . 1 . . . . . 272 ASP CB . 52289 1 661 . 1 . 1 163 163 ASP N N 15 121.534821 0 . 1 . . . . . 272 ASP N . 52289 1 662 . 1 . 1 164 164 ASP H H 1 8.340217506 0.0004494548936 . 1 . . . . . 273 ASP H . 52289 1 663 . 1 . 1 164 164 ASP C C 13 176.5303798 0 . 1 . . . . . 273 ASP C . 52289 1 664 . 1 . 1 164 164 ASP CA C 13 54.58603261 0 . 1 . . . . . 273 ASP CA . 52289 1 665 . 1 . 1 164 164 ASP CB C 13 41.29366856 0 . 1 . . . . . 273 ASP CB . 52289 1 666 . 1 . 1 164 164 ASP N N 15 121.4848236 0.01414140453 . 1 . . . . . 273 ASP N . 52289 1 667 . 1 . 1 165 165 GLU H H 1 8.413227019 0.001819092617 . 1 . . . . . 274 GLU H . 52289 1 668 . 1 . 1 165 165 GLU C C 13 176.5384764 0 . 1 . . . . . 274 GLU C . 52289 1 669 . 1 . 1 165 165 GLU CA C 13 56.87860303 0 . 1 . . . . . 274 GLU CA . 52289 1 670 . 1 . 1 165 165 GLU CB C 13 30.17687417 0 . 1 . . . . . 274 GLU CB . 52289 1 671 . 1 . 1 165 165 GLU N N 15 121.6410655 0.002164951187 . 1 . . . . . 274 GLU N . 52289 1 672 . 1 . 1 166 166 VAL H H 1 8.214344885 0 . 1 . . . . . 275 VAL H . 52289 1 673 . 1 . 1 166 166 VAL C C 13 175.8389105 0 . 1 . . . . . 275 VAL C . 52289 1 674 . 1 . 1 166 166 VAL CA C 13 62.318166 0 . 1 . . . . . 275 VAL CA . 52289 1 675 . 1 . 1 166 166 VAL CB C 13 32.65662122 0 . 1 . . . . . 275 VAL CB . 52289 1 676 . 1 . 1 166 166 VAL N N 15 122.1103942 0 . 1 . . . . . 275 VAL N . 52289 1 677 . 1 . 1 167 167 TYR H H 1 8.406612071 0.00191829709 . 1 . . . . . 276 TYR H . 52289 1 678 . 1 . 1 167 167 TYR C C 13 175.3033963 0 . 1 . . . . . 276 TYR C . 52289 1 679 . 1 . 1 167 167 TYR CA C 13 57.8842068 0 . 1 . . . . . 276 TYR CA . 52289 1 680 . 1 . 1 167 167 TYR CB C 13 38.83501714 0 . 1 . . . . . 276 TYR CB . 52289 1 681 . 1 . 1 167 167 TYR N N 15 125.5771588 0.009958558644 . 1 . . . . . 276 TYR N . 52289 1 682 . 1 . 1 168 168 GLN H H 1 8.282953609 0.002586786672 . 1 . . . . . 277 GLN H . 52289 1 683 . 1 . 1 168 168 GLN C C 13 174.7796516 0 . 1 . . . . . 277 GLN C . 52289 1 684 . 1 . 1 168 168 GLN CA C 13 54.99005144 0 . 1 . . . . . 277 GLN CA . 52289 1 685 . 1 . 1 168 168 GLN CB C 13 29.7950261 0 . 1 . . . . . 277 GLN CB . 52289 1 686 . 1 . 1 168 168 GLN N N 15 124.515664 0.002175221363 . 1 . . . . . 277 GLN N . 52289 1 687 . 1 . 1 169 169 VAL H H 1 8.10042127 0.002618217884 . 1 . . . . . 278 VAL H . 52289 1 688 . 1 . 1 169 169 VAL C C 13 175.8624496 0 . 1 . . . . . 278 VAL C . 52289 1 689 . 1 . 1 169 169 VAL CA C 13 62.11925485 0 . 1 . . . . . 278 VAL CA . 52289 1 690 . 1 . 1 169 169 VAL CB C 13 32.92580455 0 . 1 . . . . . 278 VAL CB . 52289 1 691 . 1 . 1 169 169 VAL N N 15 122.3944526 0.002194061609 . 1 . . . . . 278 VAL N . 52289 1 692 . 1 . 1 170 170 TPO H H 1 9.370784321 0.002301288756 . 1 . . . . . 279 TPO H . 52289 1 693 . 1 . 1 170 170 TPO C C 13 174.0146313 0 . 1 . . . . . 279 TPO C . 52289 1 694 . 1 . 1 170 170 TPO CA C 13 63.67727667 0 . 1 . . . . . 279 TPO CA . 52289 1 695 . 1 . 1 170 170 TPO CB C 13 71.87643164 0 . 1 . . . . . 279 TPO CB . 52289 1 696 . 1 . 1 170 170 TPO N N 15 124.0797567 0.01055099165 . 1 . . . . . 279 TPO N . 52289 1 697 . 1 . 1 171 171 VAL H H 1 8.504615197 0.004456606041 . 1 . . . . . 280 VAL H . 52289 1 698 . 1 . 1 171 171 VAL C C 13 175.4505155 0 . 1 . . . . . 280 VAL C . 52289 1 699 . 1 . 1 171 171 VAL CA C 13 62.21019475 0 . 1 . . . . . 280 VAL CA . 52289 1 700 . 1 . 1 171 171 VAL CB C 13 32.87812947 0 . 1 . . . . . 280 VAL CB . 52289 1 701 . 1 . 1 171 171 VAL N N 15 126.7647287 0.0001218615177 . 1 . . . . . 280 VAL N . 52289 1 702 . 1 . 1 172 172 TYR C C 13 175.253225 0 . 1 . . . . . 281 TYR C . 52289 1 703 . 1 . 1 172 172 TYR CA C 13 58.22913203 0 . 1 . . . . . 281 TYR CA . 52289 1 704 . 1 . 1 173 173 GLN H H 1 8.311957262 0.001460410329 . 1 . . . . . 282 GLN H . 52289 1 705 . 1 . 1 173 173 GLN C C 13 174.6303554 0 . 1 . . . . . 282 GLN C . 52289 1 706 . 1 . 1 173 173 GLN CA C 13 54.82632068 0 . 1 . . . . . 282 GLN CA . 52289 1 707 . 1 . 1 173 173 GLN CB C 13 29.86601691 0 . 1 . . . . . 282 GLN CB . 52289 1 708 . 1 . 1 173 173 GLN N N 15 125.0097504 0.000001349 . 1 . . . . . 282 GLN N . 52289 1 709 . 1 . 1 174 174 ALA H H 1 8.43722883 0.002196843246 . 1 . . . . . 283 ALA H . 52289 1 710 . 1 . 1 174 174 ALA C C 13 178.2102321 0 . 1 . . . . . 283 ALA C . 52289 1 711 . 1 . 1 174 174 ALA CA C 13 52.59685134 0 . 1 . . . . . 283 ALA CA . 52289 1 712 . 1 . 1 174 174 ALA CB C 13 19.41851151 0 . 1 . . . . . 283 ALA CB . 52289 1 713 . 1 . 1 174 174 ALA N N 15 127.1090762 0.00981014653 . 1 . . . . . 283 ALA N . 52289 1 714 . 1 . 1 175 175 GLY H H 1 8.742700624 0.001566293555 . 1 . . . . . 284 GLY H . 52289 1 715 . 1 . 1 175 175 GLY C C 13 174.4060192 0 . 1 . . . . . 284 GLY C . 52289 1 716 . 1 . 1 175 175 GLY CA C 13 45.12580242 0 . 1 . . . . . 284 GLY CA . 52289 1 717 . 1 . 1 175 175 GLY N N 15 109.5977642 0.008930895863 . 1 . . . . . 284 GLY N . 52289 1 718 . 1 . 1 176 176 GLU H H 1 8.457833591 0.008880849361 . 1 . . . . . 285 GLU H . 52289 1 719 . 1 . 1 176 176 GLU C C 13 176.9296506 0 . 1 . . . . . 285 GLU C . 52289 1 720 . 1 . 1 176 176 GLU CA C 13 56.48600792 0 . 1 . . . . . 285 GLU CA . 52289 1 721 . 1 . 1 176 176 GLU CB C 13 30.35027145 0 . 1 . . . . . 285 GLU CB . 52289 1 722 . 1 . 1 176 176 GLU N N 15 120.822221 0.009893854105 . 1 . . . . . 285 GLU N . 52289 1 723 . 1 . 1 177 177 SEP H H 1 9.05738861 0.001949111945 . 1 . . . . . 286 SEP H . 52289 1 724 . 1 . 1 177 177 SEP C C 13 174.2615945 0 . 1 . . . . . 286 SEP C . 52289 1 725 . 1 . 1 177 177 SEP CA C 13 58.0425928 0 . 1 . . . . . 286 SEP CA . 52289 1 726 . 1 . 1 177 177 SEP CB C 13 65.71430013 0 . 1 . . . . . 286 SEP CB . 52289 1 727 . 1 . 1 177 177 SEP N N 15 117.978214 0.001946430823 . 1 . . . . . 286 SEP N . 52289 1 728 . 1 . 1 178 178 ASP H H 1 8.546285125 0 . 1 . . . . . 287 ASP H . 52289 1 729 . 1 . 1 178 178 ASP C C 13 176.2475248 0 . 1 . . . . . 287 ASP C . 52289 1 730 . 1 . 1 178 178 ASP CA C 13 54.49907586 0 . 1 . . . . . 287 ASP CA . 52289 1 731 . 1 . 1 178 178 ASP CB C 13 41.1076472 0 . 1 . . . . . 287 ASP CB . 52289 1 732 . 1 . 1 178 178 ASP N N 15 123.0719687 0 . 1 . . . . . 287 ASP N . 52289 1 733 . 1 . 1 179 179 THR H H 1 8.206185141 0.01425846507 . 1 . . . . . 288 THR H . 52289 1 734 . 1 . 1 179 179 THR C C 13 174.3757015 0 . 1 . . . . . 288 THR C . 52289 1 735 . 1 . 1 179 179 THR CA C 13 61.45965838 0 . 1 . . . . . 288 THR CA . 52289 1 736 . 1 . 1 179 179 THR CB C 13 70.05418681 0 . 1 . . . . . 288 THR CB . 52289 1 737 . 1 . 1 179 179 THR N N 15 114.7070951 0.001699958108 . 1 . . . . . 288 THR N . 52289 1 738 . 1 . 1 180 180 ASP H H 1 8.401667983 0.002407363269 . 1 . . . . . 289 ASP H . 52289 1 739 . 1 . 1 180 180 ASP C C 13 176.1643675 0 . 1 . . . . . 289 ASP C . 52289 1 740 . 1 . 1 180 180 ASP CA C 13 54.61305875 0 . 1 . . . . . 289 ASP CA . 52289 1 741 . 1 . 1 180 180 ASP CB C 13 41.22760818 0 . 1 . . . . . 289 ASP CB . 52289 1 742 . 1 . 1 180 180 ASP N N 15 122.9647826 0.03526534825 . 1 . . . . . 289 ASP N . 52289 1 743 . 1 . 1 181 181 SER H H 1 8.221580033 0.001457382323 . 1 . . . . . 290 SER H . 52289 1 744 . 1 . 1 181 181 SER C C 13 174.0594687 0 . 1 . . . . . 290 SER C . 52289 1 745 . 1 . 1 181 181 SER CA C 13 58.17449915 0 . 1 . . . . . 290 SER CA . 52289 1 746 . 1 . 1 181 181 SER CB C 13 63.85719095 0 . 1 . . . . . 290 SER CB . 52289 1 747 . 1 . 1 181 181 SER N N 15 116.0622518 0.000001349 . 1 . . . . . 290 SER N . 52289 1 748 . 1 . 1 182 182 PHE H H 1 8.33429819 0.001058914338 . 1 . . . . . 291 PHE H . 52289 1 749 . 1 . 1 182 182 PHE C C 13 175.4538857 0 . 1 . . . . . 291 PHE C . 52289 1 750 . 1 . 1 182 182 PHE CA C 13 57.71667406 0 . 1 . . . . . 291 PHE CA . 52289 1 751 . 1 . 1 182 182 PHE CB C 13 39.68531113 0 . 1 . . . . . 291 PHE CB . 52289 1 752 . 1 . 1 182 182 PHE N N 15 122.5877696 0.004827057574 . 1 . . . . . 291 PHE N . 52289 1 753 . 1 . 1 183 183 GLU H H 1 8.308378303 0.001582300901 . 1 . . . . . 292 GLU H . 52289 1 754 . 1 . 1 183 183 GLU C C 13 175.7724982 0 . 1 . . . . . 292 GLU C . 52289 1 755 . 1 . 1 183 183 GLU CA C 13 56.01023001 0 . 1 . . . . . 292 GLU CA . 52289 1 756 . 1 . 1 183 183 GLU CB C 13 30.65794276 0 . 1 . . . . . 292 GLU CB . 52289 1 757 . 1 . 1 183 183 GLU N N 15 123.2347995 0.01529258579 . 1 . . . . . 292 GLU N . 52289 1 758 . 1 . 1 184 184 GLU H H 1 8.430518164 0 . 1 . . . . . 293 GLU H . 52289 1 759 . 1 . 1 184 184 GLU C C 13 175.9405198 0 . 1 . . . . . 293 GLU C . 52289 1 760 . 1 . 1 184 184 GLU CA C 13 56.10167075 0 . 1 . . . . . 293 GLU CA . 52289 1 761 . 1 . 1 184 184 GLU CB C 13 30.61712549 0 . 1 . . . . . 293 GLU CB . 52289 1 762 . 1 . 1 184 184 GLU N N 15 122.6172183 0 . 1 . . . . . 293 GLU N . 52289 1 763 . 1 . 1 185 185 ASP H H 1 8.660536601 0.005275722446 . 1 . . . . . 294 ASP H . 52289 1 764 . 1 . 1 185 185 ASP C C 13 174.7634761 0 . 1 . . . . . 294 ASP C . 52289 1 765 . 1 . 1 185 185 ASP CA C 13 52.30864769 0 . 1 . . . . . 294 ASP CA . 52289 1 766 . 1 . 1 185 185 ASP CB C 13 40.97666025 0 . 1 . . . . . 294 ASP CB . 52289 1 767 . 1 . 1 185 185 ASP N N 15 123.8205245 0.004716298346 . 1 . . . . . 294 ASP N . 52289 1 768 . 1 . 1 186 186 PRO C C 13 177.2175838 0 . 1 . . . . . 295 PRO C . 52289 1 769 . 1 . 1 186 186 PRO CA C 13 63.35531095 0 . 1 . . . . . 295 PRO CA . 52289 1 770 . 1 . 1 187 187 GLU H H 1 8.571867877 0.002146406569 . 1 . . . . . 296 GLU H . 52289 1 771 . 1 . 1 187 187 GLU C C 13 176.9062589 0.004043180968 . 1 . . . . . 296 GLU C . 52289 1 772 . 1 . 1 187 187 GLU CA C 13 56.89967796 0 . 1 . . . . . 296 GLU CA . 52289 1 773 . 1 . 1 187 187 GLU CB C 13 30.020315 0 . 1 . . . . . 296 GLU CB . 52289 1 774 . 1 . 1 187 187 GLU N N 15 120.3174133 0.009132696567 . 1 . . . . . 296 GLU N . 52289 1 775 . 1 . 1 188 188 ILE H H 1 8.076594971 0.002465626109 . 1 . . . . . 297 ILE H . 52289 1 776 . 1 . 1 188 188 ILE C C 13 176.3523432 0 . 1 . . . . . 297 ILE C . 52289 1 777 . 1 . 1 188 188 ILE CA C 13 61.29265557 0 . 1 . . . . . 297 ILE CA . 52289 1 778 . 1 . 1 188 188 ILE CB C 13 38.70104217 0 . 1 . . . . . 297 ILE CB . 52289 1 779 . 1 . 1 188 188 ILE N N 15 121.868601 0.02151615688 . 1 . . . . . 297 ILE N . 52289 1 780 . 1 . 1 189 189 SER H H 1 8.53747214 0.001994373819 . 1 . . . . . 298 SER H . 52289 1 781 . 1 . 1 189 189 SER C C 13 175.3081341 0 . 1 . . . . . 298 SER C . 52289 1 782 . 1 . 1 189 189 SER CA C 13 58.00240727 0 . 1 . . . . . 298 SER CA . 52289 1 783 . 1 . 1 189 189 SER CB C 13 63.74164332 0 . 1 . . . . . 298 SER CB . 52289 1 784 . 1 . 1 189 189 SER N N 15 119.7254866 0.01545649942 . 1 . . . . . 298 SER N . 52289 1 785 . 1 . 1 190 190 LEU H H 1 8.402765702 0.00441569249 . 1 . . . . . 299 LEU H . 52289 1 786 . 1 . 1 190 190 LEU C C 13 178.2391608 0 . 1 . . . . . 299 LEU C . 52289 1 787 . 1 . 1 190 190 LEU CA C 13 56.37439508 0 . 1 . . . . . 299 LEU CA . 52289 1 788 . 1 . 1 190 190 LEU CB C 13 41.15893206 0 . 1 . . . . . 299 LEU CB . 52289 1 789 . 1 . 1 190 190 LEU N N 15 125.251132 0.0007370465029 . 1 . . . . . 299 LEU N . 52289 1 790 . 1 . 1 191 191 ALA H H 1 8.017426725 0.002450980617 . 1 . . . . . 300 ALA H . 52289 1 791 . 1 . 1 191 191 ALA C C 13 177.90249 0 . 1 . . . . . 300 ALA C . 52289 1 792 . 1 . 1 191 191 ALA CA C 13 53.98108636 0 . 1 . . . . . 300 ALA CA . 52289 1 793 . 1 . 1 191 191 ALA CB C 13 18.89963435 0 . 1 . . . . . 300 ALA CB . 52289 1 794 . 1 . 1 191 191 ALA N N 15 122.9060407 0.005283120043 . 1 . . . . . 300 ALA N . 52289 1 795 . 1 . 1 192 192 ASP H H 1 8.452984548 0.00420864669 . 1 . . . . . 301 ASP H . 52289 1 796 . 1 . 1 192 192 ASP C C 13 175.8793145 0 . 1 . . . . . 301 ASP C . 52289 1 797 . 1 . 1 192 192 ASP CA C 13 54.67588023 0 . 1 . . . . . 301 ASP CA . 52289 1 798 . 1 . 1 192 192 ASP N N 15 115.5331842 0.002359143154 . 1 . . . . . 301 ASP N . 52289 1 799 . 1 . 1 193 193 TYR H H 1 7.905223627 0.0009867215738 . 1 . . . . . 302 TYR H . 52289 1 800 . 1 . 1 193 193 TYR C C 13 175.8793952 0 . 1 . . . . . 302 TYR C . 52289 1 801 . 1 . 1 193 193 TYR CA C 13 58.72937694 0 . 1 . . . . . 302 TYR CA . 52289 1 802 . 1 . 1 193 193 TYR N N 15 122.1170387 0 . 1 . . . . . 302 TYR N . 52289 1 803 . 1 . 1 194 194 TRP H H 1 9.236016789 0.002685343701 . 1 . . . . . 303 TRP H . 52289 1 804 . 1 . 1 194 194 TRP C C 13 173.6290912 0 . 1 . . . . . 303 TRP C . 52289 1 805 . 1 . 1 194 194 TRP CA C 13 53.73739088 0 . 1 . . . . . 303 TRP CA . 52289 1 806 . 1 . 1 194 194 TRP N N 15 119.3249582 0.0000019 . 1 . . . . . 303 TRP N . 52289 1 807 . 1 . 1 195 195 LYS H H 1 8.924689651 0.002185692389 . 1 . . . . . 304 LYS H . 52289 1 808 . 1 . 1 195 195 LYS CA C 13 55.20578296 0 . 1 . . . . . 304 LYS CA . 52289 1 809 . 1 . 1 195 195 LYS N N 15 123.9232198 0.02337649258 . 1 . . . . . 304 LYS N . 52289 1 810 . 1 . 1 197 197 THR H H 1 8.887455237 0.003823174382 . 1 . . . . . 306 THR H . 52289 1 811 . 1 . 1 197 197 THR C C 13 175.4855079 0 . 1 . . . . . 306 THR C . 52289 1 812 . 1 . 1 197 197 THR CA C 13 63.82264074 0 . 1 . . . . . 306 THR CA . 52289 1 813 . 1 . 1 197 197 THR N N 15 122.2244923 0 . 1 . . . . . 306 THR N . 52289 1 814 . 1 . 1 198 198 SER H H 1 9.309266086 0.001330109192 . 1 . . . . . 307 SER H . 52289 1 815 . 1 . 1 198 198 SER C C 13 175.5406494 0 . 1 . . . . . 307 SER C . 52289 1 816 . 1 . 1 198 198 SER CA C 13 61.1452646 0 . 1 . . . . . 307 SER CA . 52289 1 817 . 1 . 1 198 198 SER N N 15 120.8884144 0.000001349 . 1 . . . . . 307 SER N . 52289 1 818 . 1 . 1 199 199 CYS H H 1 8.790895328 0.00175973072 . 1 . . . . . 308 CYS H . 52289 1 819 . 1 . 1 199 199 CYS C C 13 176.5881035 0 . 1 . . . . . 308 CYS C . 52289 1 820 . 1 . 1 199 199 CYS CA C 13 59.10204397 0 . 1 . . . . . 308 CYS CA . 52289 1 821 . 1 . 1 199 199 CYS CB C 13 32.70247094 0 . 1 . . . . . 308 CYS CB . 52289 1 822 . 1 . 1 199 199 CYS N N 15 121.0933903 0 . 1 . . . . . 308 CYS N . 52289 1 823 . 1 . 1 200 200 ASN H H 1 7.827822767 0.00398481785 . 1 . . . . . 309 ASN H . 52289 1 824 . 1 . 1 200 200 ASN C C 13 173.3872305 0 . 1 . . . . . 309 ASN C . 52289 1 825 . 1 . 1 200 200 ASN CA C 13 56.11680293 0 . 1 . . . . . 309 ASN CA . 52289 1 826 . 1 . 1 200 200 ASN CB C 13 37.75978565 0 . 1 . . . . . 309 ASN CB . 52289 1 827 . 1 . 1 200 200 ASN N N 15 117.1201516 0.01779614542 . 1 . . . . . 309 ASN N . 52289 1 828 . 1 . 1 202 202 MET C C 13 176.2886295 0 . 1 . . . . . 311 MET C . 52289 1 829 . 1 . 1 203 203 ASN H H 1 9.244758001 0.006393293815 . 1 . . . . . 312 ASN H . 52289 1 830 . 1 . 1 203 203 ASN CA C 13 51.13727131 0 . 1 . . . . . 312 ASN CA . 52289 1 831 . 1 . 1 203 203 ASN N N 15 124.7344099 0.0233764927 . 1 . . . . . 312 ASN N . 52289 1 832 . 1 . 1 205 205 PRO C C 13 178.6598254 0 . 1 . . . . . 314 PRO C . 52289 1 833 . 1 . 1 206 206 LEU H H 1 8.134319579 0.003910747691 . 1 . . . . . 315 LEU H . 52289 1 834 . 1 . 1 206 206 LEU CA C 13 58.69484592 0 . 1 . . . . . 315 LEU CA . 52289 1 835 . 1 . 1 206 206 LEU N N 15 117.8388038 0 . 1 . . . . . 315 LEU N . 52289 1 836 . 1 . 1 209 209 HIS H H 1 7.526617197 0.001268558002 . 1 . . . . . 318 HIS H . 52289 1 837 . 1 . 1 209 209 HIS C C 13 173.7872621 0 . 1 . . . . . 318 HIS C . 52289 1 838 . 1 . 1 209 209 HIS CA C 13 54.44881745 0 . 1 . . . . . 318 HIS CA . 52289 1 839 . 1 . 1 209 209 HIS N N 15 117.4600656 0 . 1 . . . . . 318 HIS N . 52289 1 840 . 1 . 1 210 210 CYS H H 1 9.050614627 0.002392340067 . 1 . . . . . 319 CYS H . 52289 1 841 . 1 . 1 210 210 CYS C C 13 177.3053262 0 . 1 . . . . . 319 CYS C . 52289 1 842 . 1 . 1 210 210 CYS N N 15 124.4644399 0.01859866327 . 1 . . . . . 319 CYS N . 52289 1 843 . 1 . 1 211 211 ASN H H 1 8.985483144 0.002774372322 . 1 . . . . . 320 ASN H . 52289 1 844 . 1 . 1 211 211 ASN C C 13 174.7588583 0 . 1 . . . . . 320 ASN C . 52289 1 845 . 1 . 1 211 211 ASN CA C 13 54.93803149 0 . 1 . . . . . 320 ASN CA . 52289 1 846 . 1 . 1 211 211 ASN N N 15 127.6460416 0 . 1 . . . . . 320 ASN N . 52289 1 847 . 1 . 1 214 214 TRP C C 13 175.0166156 0 . 1 . . . . . 323 TRP C . 52289 1 848 . 1 . 1 215 215 ALA H H 1 9.00721636 0.002149245073 . 1 . . . . . 324 ALA H . 52289 1 849 . 1 . 1 215 215 ALA C C 13 178.6740199 0 . 1 . . . . . 324 ALA C . 52289 1 850 . 1 . 1 215 215 ALA CA C 13 53.5895695 0 . 1 . . . . . 324 ALA CA . 52289 1 851 . 1 . 1 215 215 ALA N N 15 126.2778979 0.00863771137 . 1 . . . . . 324 ALA N . 52289 1 852 . 1 . 1 216 216 LEU C C 13 177.1858651 0 . 1 . . . . . 325 LEU C . 52289 1 853 . 1 . 1 216 216 LEU CA C 13 55.06581607 0 . 1 . . . . . 325 LEU CA . 52289 1 854 . 1 . 1 217 217 ARG H H 1 8.046555089 0.002733728086 . 1 . . . . . 326 ARG H . 52289 1 855 . 1 . 1 217 217 ARG C C 13 175.8024683 0 . 1 . . . . . 326 ARG C . 52289 1 856 . 1 . 1 217 217 ARG CA C 13 56.91182072 0 . 1 . . . . . 326 ARG CA . 52289 1 857 . 1 . 1 217 217 ARG N N 15 125.4119217 0.003150643203 . 1 . . . . . 326 ARG N . 52289 1 858 . 1 . 1 220 220 TRP C C 13 175.1894875 0 . 1 . . . . . 329 TRP C . 52289 1 859 . 1 . 1 220 220 TRP CA C 13 57.3755023 0 . 1 . . . . . 329 TRP CA . 52289 1 860 . 1 . 1 220 220 TRP CB C 13 30.00272004 0 . 1 . . . . . 329 TRP CB . 52289 1 861 . 1 . 1 221 221 LEU H H 1 7.916262142 0.004840229863 . 1 . . . . . 330 LEU H . 52289 1 862 . 1 . 1 221 221 LEU C C 13 174.2374629 0 . 1 . . . . . 330 LEU C . 52289 1 863 . 1 . 1 221 221 LEU CA C 13 52.44110541 0 . 1 . . . . . 330 LEU CA . 52289 1 864 . 1 . 1 221 221 LEU CB C 13 42.36028873 0 . 1 . . . . . 330 LEU CB . 52289 1 865 . 1 . 1 221 221 LEU N N 15 126.3286462 0.009141294815 . 1 . . . . . 330 LEU N . 52289 1 866 . 1 . 1 222 222 PRO C C 13 176.9143681 0 . 1 . . . . . 331 PRO C . 52289 1 867 . 1 . 1 222 222 PRO CA C 13 62.81337623 0 . 1 . . . . . 331 PRO CA . 52289 1 868 . 1 . 1 222 222 PRO CB C 13 32.05527516 0 . 1 . . . . . 331 PRO CB . 52289 1 869 . 1 . 1 223 223 GLU H H 1 8.521130491 0.003886601844 . 1 . . . . . 332 GLU H . 52289 1 870 . 1 . 1 223 223 GLU C C 13 175.5133452 0 . 1 . . . . . 332 GLU C . 52289 1 871 . 1 . 1 223 223 GLU CA C 13 56.35432451 0 . 1 . . . . . 332 GLU CA . 52289 1 872 . 1 . 1 223 223 GLU CB C 13 30.49422497 0 . 1 . . . . . 332 GLU CB . 52289 1 873 . 1 . 1 223 223 GLU N N 15 121.5116502 0.007789182137 . 1 . . . . . 332 GLU N . 52289 1 874 . 1 . 1 224 224 ASP H H 1 8.041537727 0.001335229741 . 1 . . . . . 333 ASP H . 52289 1 875 . 1 . 1 224 224 ASP C C 13 174.0406349 0 . 1 . . . . . 333 ASP C . 52289 1 876 . 1 . 1 224 224 ASP CA C 13 55.88774077 0 . 1 . . . . . 333 ASP CA . 52289 1 877 . 1 . 1 224 224 ASP CB C 13 42.14946297 0 . 1 . . . . . 333 ASP CB . 52289 1 878 . 1 . 1 224 224 ASP N N 15 127.0197697 0.005209523622 . 1 . . . . . 333 ASP N . 52289 1 stop_ save_