data_52247 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52247 _Entry.Title ; 1H and 15N Chemical Shifts of alpha7nAChR ICD with PICK1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-12-20 _Entry.Accession_date 2023-12-20 _Entry.Last_release_date 2023-12-20 _Entry.Original_release_date 2023-12-20 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Vasyl Bondarenko . . . 0000-0002-4895-3447 52247 2 Qiang Chen . . . 0000-0002-6524-9849 52247 3 Pei Tang . . . 0000-0002-2869-2737 52247 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52247 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 129 52247 '1H chemical shifts' 129 52247 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2024-05-24 2023-12-20 update BMRB 'update entry citation' 52247 1 . . 2024-05-02 2023-12-20 original author 'original release' 52247 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 30939 'Structures of the Intracellular Domain and Transmembrane Domain of the Human alpha7 Nicotinic Acetylcholine Receptors' 52247 BMRB 52246 '1H and 15N Chemical Shifts of alpha7nAChR ICD without PICK1' 52247 BMRB 52248 '1H and 15N Chemical Shifts of PICK1 without alpha7nAChR TMD+ICD' 52247 BMRB 52249 '1H and 15N Chemical Shifts of PICK1 with alpha7nAChR TMD+ICD' 52247 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52247 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38691676 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Unconventional PDZ Recognition Revealed in a7 nAChR-PICK1 Complexes ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'ACS Chem. Neurosci.' _Citation.Journal_name_full 'ACS chemical neuroscience' _Citation.Journal_volume 15 _Citation.Journal_issue 10 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1948-7193 _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 2070 _Citation.Page_last 2079 _Citation.Year 2024 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Vasyl Bondarenko V. . . . 52247 1 2 Qiang Chen Q. . . . 52247 1 3 Tommy Tillman T. S. . . 52247 1 4 Yan Xu Y. . . . 52247 1 5 Pei Tang P. . . . 52247 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'alpha7 nicotinic acetylcholine receptor, PICK1, PDZ, intracellular domain, NMR, MEMBRANE PROTEIN' 52247 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52247 _Assembly.ID 1 _Assembly.Name 'alpha7pentamer with PICK1' _Assembly.BMRB_code . _Assembly.Number_of_components 6 _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 'alpha7pentamer with PICK1' _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 'alpha7ACHR, chain A' 1 $entity_1 . . yes native no no . . . 52247 1 2 'alpha7ACHR, chain B' 1 $entity_1 . . no native no no . . . 52247 1 3 'alpha7ACHR, chain C' 1 $entity_1 . . no native no no . . . 52247 1 4 'alpha7ACHR, chain D' 1 $entity_1 . . no native no no . . . 52247 1 5 'alpha7ACHR, chain E' 1 $entity_1 . . no native no no . . . 52247 1 6 PICK1 2 $entity_2 . . no native no no . . . 52247 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52247 _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 ; SNAEEELYYGLNLLIPCVLI SALALLVFLLPADSGEKISL GITVLLSLTVFMLLVAEIMP STSDSSPSIAQYFASTMIIV GLSVVVTVIVLQYHHHDPDG GKMPKWTRVILLNWCAWFLR MKRPGEDKVRPACQHKQRRC SLASVEMSAVAPPPASNGNL LYIGFRGLDGVHCVPTPDSG VVCGRMACSPTHDEHLLHGG QPPEGDPDLAKILEEVRYIA NRFRCQDESEAVCSEWKFAA CVVDRLCLMAFSVFTIICTI GILMSAPNFVEE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; Intracellular and transmembrane domains of human alpha7 nicotinic acetylcholine receptor: chain A, B, C, D, E ; _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 272 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation 'A263S, V268S, L270S, A474E' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 203 SER . 52247 1 2 204 ASN . 52247 1 3 205 ALA . 52247 1 4 206 GLU . 52247 1 5 207 GLU . 52247 1 6 208 GLU . 52247 1 7 209 LEU . 52247 1 8 210 TYR . 52247 1 9 211 TYR . 52247 1 10 212 GLY . 52247 1 11 213 LEU . 52247 1 12 214 ASN . 52247 1 13 215 LEU . 52247 1 14 216 LEU . 52247 1 15 217 ILE . 52247 1 16 218 PRO . 52247 1 17 219 CYS . 52247 1 18 220 VAL . 52247 1 19 221 LEU . 52247 1 20 222 ILE . 52247 1 21 223 SER . 52247 1 22 224 ALA . 52247 1 23 225 LEU . 52247 1 24 226 ALA . 52247 1 25 227 LEU . 52247 1 26 228 LEU . 52247 1 27 229 VAL . 52247 1 28 230 PHE . 52247 1 29 231 LEU . 52247 1 30 232 LEU . 52247 1 31 233 PRO . 52247 1 32 234 ALA . 52247 1 33 235 ASP . 52247 1 34 236 SER . 52247 1 35 237 GLY . 52247 1 36 238 GLU . 52247 1 37 239 LYS . 52247 1 38 240 ILE . 52247 1 39 241 SER . 52247 1 40 242 LEU . 52247 1 41 243 GLY . 52247 1 42 244 ILE . 52247 1 43 245 THR . 52247 1 44 246 VAL . 52247 1 45 247 LEU . 52247 1 46 248 LEU . 52247 1 47 249 SER . 52247 1 48 250 LEU . 52247 1 49 251 THR . 52247 1 50 252 VAL . 52247 1 51 253 PHE . 52247 1 52 254 MET . 52247 1 53 255 LEU . 52247 1 54 256 LEU . 52247 1 55 257 VAL . 52247 1 56 258 ALA . 52247 1 57 259 GLU . 52247 1 58 260 ILE . 52247 1 59 261 MET . 52247 1 60 262 PRO . 52247 1 61 263 SER . 52247 1 62 264 THR . 52247 1 63 265 SER . 52247 1 64 266 ASP . 52247 1 65 267 SER . 52247 1 66 268 SER . 52247 1 67 269 PRO . 52247 1 68 270 SER . 52247 1 69 271 ILE . 52247 1 70 272 ALA . 52247 1 71 273 GLN . 52247 1 72 274 TYR . 52247 1 73 275 PHE . 52247 1 74 276 ALA . 52247 1 75 277 SER . 52247 1 76 278 THR . 52247 1 77 279 MET . 52247 1 78 280 ILE . 52247 1 79 281 ILE . 52247 1 80 282 VAL . 52247 1 81 283 GLY . 52247 1 82 284 LEU . 52247 1 83 285 SER . 52247 1 84 286 VAL . 52247 1 85 287 VAL . 52247 1 86 288 VAL . 52247 1 87 289 THR . 52247 1 88 290 VAL . 52247 1 89 291 ILE . 52247 1 90 292 VAL . 52247 1 91 293 LEU . 52247 1 92 294 GLN . 52247 1 93 295 TYR . 52247 1 94 296 HIS . 52247 1 95 297 HIS . 52247 1 96 298 HIS . 52247 1 97 299 ASP . 52247 1 98 300 PRO . 52247 1 99 301 ASP . 52247 1 100 302 GLY . 52247 1 101 303 GLY . 52247 1 102 304 LYS . 52247 1 103 305 MET . 52247 1 104 306 PRO . 52247 1 105 307 LYS . 52247 1 106 308 TRP . 52247 1 107 309 THR . 52247 1 108 310 ARG . 52247 1 109 311 VAL . 52247 1 110 312 ILE . 52247 1 111 313 LEU . 52247 1 112 314 LEU . 52247 1 113 315 ASN . 52247 1 114 316 TRP . 52247 1 115 317 CYS . 52247 1 116 318 ALA . 52247 1 117 319 TRP . 52247 1 118 320 PHE . 52247 1 119 321 LEU . 52247 1 120 322 ARG . 52247 1 121 323 MET . 52247 1 122 324 LYS . 52247 1 123 325 ARG . 52247 1 124 326 PRO . 52247 1 125 327 GLY . 52247 1 126 328 GLU . 52247 1 127 329 ASP . 52247 1 128 330 LYS . 52247 1 129 331 VAL . 52247 1 130 332 ARG . 52247 1 131 333 PRO . 52247 1 132 334 ALA . 52247 1 133 335 CYS . 52247 1 134 336 GLN . 52247 1 135 337 HIS . 52247 1 136 338 LYS . 52247 1 137 339 GLN . 52247 1 138 340 ARG . 52247 1 139 341 ARG . 52247 1 140 342 CYS . 52247 1 141 343 SER . 52247 1 142 344 LEU . 52247 1 143 345 ALA . 52247 1 144 346 SER . 52247 1 145 347 VAL . 52247 1 146 348 GLU . 52247 1 147 349 MET . 52247 1 148 350 SER . 52247 1 149 351 ALA . 52247 1 150 352 VAL . 52247 1 151 353 ALA . 52247 1 152 354 PRO . 52247 1 153 355 PRO . 52247 1 154 356 PRO . 52247 1 155 357 ALA . 52247 1 156 358 SER . 52247 1 157 359 ASN . 52247 1 158 360 GLY . 52247 1 159 361 ASN . 52247 1 160 362 LEU . 52247 1 161 363 LEU . 52247 1 162 364 TYR . 52247 1 163 365 ILE . 52247 1 164 366 GLY . 52247 1 165 367 PHE . 52247 1 166 368 ARG . 52247 1 167 369 GLY . 52247 1 168 370 LEU . 52247 1 169 371 ASP . 52247 1 170 372 GLY . 52247 1 171 373 VAL . 52247 1 172 374 HIS . 52247 1 173 375 CYS . 52247 1 174 376 VAL . 52247 1 175 377 PRO . 52247 1 176 378 THR . 52247 1 177 379 PRO . 52247 1 178 380 ASP . 52247 1 179 381 SER . 52247 1 180 382 GLY . 52247 1 181 383 VAL . 52247 1 182 384 VAL . 52247 1 183 385 CYS . 52247 1 184 386 GLY . 52247 1 185 387 ARG . 52247 1 186 388 MET . 52247 1 187 389 ALA . 52247 1 188 390 CYS . 52247 1 189 391 SER . 52247 1 190 392 PRO . 52247 1 191 393 THR . 52247 1 192 394 HIS . 52247 1 193 395 ASP . 52247 1 194 396 GLU . 52247 1 195 397 HIS . 52247 1 196 398 LEU . 52247 1 197 399 LEU . 52247 1 198 400 HIS . 52247 1 199 401 GLY . 52247 1 200 402 GLY . 52247 1 201 403 GLN . 52247 1 202 404 PRO . 52247 1 203 405 PRO . 52247 1 204 406 GLU . 52247 1 205 407 GLY . 52247 1 206 408 ASP . 52247 1 207 409 PRO . 52247 1 208 410 ASP . 52247 1 209 411 LEU . 52247 1 210 412 ALA . 52247 1 211 413 LYS . 52247 1 212 414 ILE . 52247 1 213 415 LEU . 52247 1 214 416 GLU . 52247 1 215 417 GLU . 52247 1 216 418 VAL . 52247 1 217 419 ARG . 52247 1 218 420 TYR . 52247 1 219 421 ILE . 52247 1 220 422 ALA . 52247 1 221 423 ASN . 52247 1 222 424 ARG . 52247 1 223 425 PHE . 52247 1 224 426 ARG . 52247 1 225 427 CYS . 52247 1 226 428 GLN . 52247 1 227 429 ASP . 52247 1 228 430 GLU . 52247 1 229 431 SER . 52247 1 230 432 GLU . 52247 1 231 433 ALA . 52247 1 232 434 VAL . 52247 1 233 435 CYS . 52247 1 234 436 SER . 52247 1 235 437 GLU . 52247 1 236 438 TRP . 52247 1 237 439 LYS . 52247 1 238 440 PHE . 52247 1 239 441 ALA . 52247 1 240 442 ALA . 52247 1 241 443 CYS . 52247 1 242 444 VAL . 52247 1 243 445 VAL . 52247 1 244 446 ASP . 52247 1 245 447 ARG . 52247 1 246 448 LEU . 52247 1 247 449 CYS . 52247 1 248 450 LEU . 52247 1 249 451 MET . 52247 1 250 452 ALA . 52247 1 251 453 PHE . 52247 1 252 454 SER . 52247 1 253 455 VAL . 52247 1 254 456 PHE . 52247 1 255 457 THR . 52247 1 256 458 ILE . 52247 1 257 459 ILE . 52247 1 258 460 CYS . 52247 1 259 461 THR . 52247 1 260 462 ILE . 52247 1 261 463 GLY . 52247 1 262 464 ILE . 52247 1 263 465 LEU . 52247 1 264 466 MET . 52247 1 265 467 SER . 52247 1 266 468 ALA . 52247 1 267 469 PRO . 52247 1 268 470 ASN . 52247 1 269 471 PHE . 52247 1 270 472 VAL . 52247 1 271 473 GLU . 52247 1 272 474 GLU . 52247 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . SER 1 1 52247 1 . ASN 2 2 52247 1 . ALA 3 3 52247 1 . GLU 4 4 52247 1 . GLU 5 5 52247 1 . GLU 6 6 52247 1 . LEU 7 7 52247 1 . TYR 8 8 52247 1 . TYR 9 9 52247 1 . GLY 10 10 52247 1 . LEU 11 11 52247 1 . ASN 12 12 52247 1 . LEU 13 13 52247 1 . LEU 14 14 52247 1 . ILE 15 15 52247 1 . PRO 16 16 52247 1 . CYS 17 17 52247 1 . VAL 18 18 52247 1 . LEU 19 19 52247 1 . ILE 20 20 52247 1 . SER 21 21 52247 1 . ALA 22 22 52247 1 . LEU 23 23 52247 1 . ALA 24 24 52247 1 . LEU 25 25 52247 1 . LEU 26 26 52247 1 . VAL 27 27 52247 1 . PHE 28 28 52247 1 . LEU 29 29 52247 1 . LEU 30 30 52247 1 . PRO 31 31 52247 1 . ALA 32 32 52247 1 . ASP 33 33 52247 1 . SER 34 34 52247 1 . GLY 35 35 52247 1 . GLU 36 36 52247 1 . LYS 37 37 52247 1 . ILE 38 38 52247 1 . SER 39 39 52247 1 . LEU 40 40 52247 1 . GLY 41 41 52247 1 . ILE 42 42 52247 1 . THR 43 43 52247 1 . VAL 44 44 52247 1 . LEU 45 45 52247 1 . LEU 46 46 52247 1 . SER 47 47 52247 1 . LEU 48 48 52247 1 . THR 49 49 52247 1 . VAL 50 50 52247 1 . PHE 51 51 52247 1 . MET 52 52 52247 1 . LEU 53 53 52247 1 . LEU 54 54 52247 1 . VAL 55 55 52247 1 . ALA 56 56 52247 1 . GLU 57 57 52247 1 . ILE 58 58 52247 1 . MET 59 59 52247 1 . PRO 60 60 52247 1 . SER 61 61 52247 1 . THR 62 62 52247 1 . SER 63 63 52247 1 . ASP 64 64 52247 1 . SER 65 65 52247 1 . SER 66 66 52247 1 . PRO 67 67 52247 1 . SER 68 68 52247 1 . ILE 69 69 52247 1 . ALA 70 70 52247 1 . GLN 71 71 52247 1 . TYR 72 72 52247 1 . PHE 73 73 52247 1 . ALA 74 74 52247 1 . SER 75 75 52247 1 . THR 76 76 52247 1 . MET 77 77 52247 1 . ILE 78 78 52247 1 . ILE 79 79 52247 1 . VAL 80 80 52247 1 . GLY 81 81 52247 1 . LEU 82 82 52247 1 . SER 83 83 52247 1 . VAL 84 84 52247 1 . VAL 85 85 52247 1 . VAL 86 86 52247 1 . THR 87 87 52247 1 . VAL 88 88 52247 1 . ILE 89 89 52247 1 . VAL 90 90 52247 1 . LEU 91 91 52247 1 . GLN 92 92 52247 1 . TYR 93 93 52247 1 . HIS 94 94 52247 1 . HIS 95 95 52247 1 . HIS 96 96 52247 1 . ASP 97 97 52247 1 . PRO 98 98 52247 1 . ASP 99 99 52247 1 . GLY 100 100 52247 1 . GLY 101 101 52247 1 . LYS 102 102 52247 1 . MET 103 103 52247 1 . PRO 104 104 52247 1 . LYS 105 105 52247 1 . TRP 106 106 52247 1 . THR 107 107 52247 1 . ARG 108 108 52247 1 . VAL 109 109 52247 1 . ILE 110 110 52247 1 . LEU 111 111 52247 1 . LEU 112 112 52247 1 . ASN 113 113 52247 1 . TRP 114 114 52247 1 . CYS 115 115 52247 1 . ALA 116 116 52247 1 . TRP 117 117 52247 1 . PHE 118 118 52247 1 . LEU 119 119 52247 1 . ARG 120 120 52247 1 . MET 121 121 52247 1 . LYS 122 122 52247 1 . ARG 123 123 52247 1 . PRO 124 124 52247 1 . GLY 125 125 52247 1 . GLU 126 126 52247 1 . ASP 127 127 52247 1 . LYS 128 128 52247 1 . VAL 129 129 52247 1 . ARG 130 130 52247 1 . PRO 131 131 52247 1 . ALA 132 132 52247 1 . CYS 133 133 52247 1 . GLN 134 134 52247 1 . HIS 135 135 52247 1 . LYS 136 136 52247 1 . GLN 137 137 52247 1 . ARG 138 138 52247 1 . ARG 139 139 52247 1 . CYS 140 140 52247 1 . SER 141 141 52247 1 . LEU 142 142 52247 1 . ALA 143 143 52247 1 . SER 144 144 52247 1 . VAL 145 145 52247 1 . GLU 146 146 52247 1 . MET 147 147 52247 1 . SER 148 148 52247 1 . ALA 149 149 52247 1 . VAL 150 150 52247 1 . ALA 151 151 52247 1 . PRO 152 152 52247 1 . PRO 153 153 52247 1 . PRO 154 154 52247 1 . ALA 155 155 52247 1 . SER 156 156 52247 1 . ASN 157 157 52247 1 . GLY 158 158 52247 1 . ASN 159 159 52247 1 . LEU 160 160 52247 1 . LEU 161 161 52247 1 . TYR 162 162 52247 1 . ILE 163 163 52247 1 . GLY 164 164 52247 1 . PHE 165 165 52247 1 . ARG 166 166 52247 1 . GLY 167 167 52247 1 . LEU 168 168 52247 1 . ASP 169 169 52247 1 . GLY 170 170 52247 1 . VAL 171 171 52247 1 . HIS 172 172 52247 1 . CYS 173 173 52247 1 . VAL 174 174 52247 1 . PRO 175 175 52247 1 . THR 176 176 52247 1 . PRO 177 177 52247 1 . ASP 178 178 52247 1 . SER 179 179 52247 1 . GLY 180 180 52247 1 . VAL 181 181 52247 1 . VAL 182 182 52247 1 . CYS 183 183 52247 1 . GLY 184 184 52247 1 . ARG 185 185 52247 1 . MET 186 186 52247 1 . ALA 187 187 52247 1 . CYS 188 188 52247 1 . SER 189 189 52247 1 . PRO 190 190 52247 1 . THR 191 191 52247 1 . HIS 192 192 52247 1 . ASP 193 193 52247 1 . GLU 194 194 52247 1 . HIS 195 195 52247 1 . LEU 196 196 52247 1 . LEU 197 197 52247 1 . HIS 198 198 52247 1 . GLY 199 199 52247 1 . GLY 200 200 52247 1 . GLN 201 201 52247 1 . PRO 202 202 52247 1 . PRO 203 203 52247 1 . GLU 204 204 52247 1 . GLY 205 205 52247 1 . ASP 206 206 52247 1 . PRO 207 207 52247 1 . ASP 208 208 52247 1 . LEU 209 209 52247 1 . ALA 210 210 52247 1 . LYS 211 211 52247 1 . ILE 212 212 52247 1 . LEU 213 213 52247 1 . GLU 214 214 52247 1 . GLU 215 215 52247 1 . VAL 216 216 52247 1 . ARG 217 217 52247 1 . TYR 218 218 52247 1 . ILE 219 219 52247 1 . ALA 220 220 52247 1 . ASN 221 221 52247 1 . ARG 222 222 52247 1 . PHE 223 223 52247 1 . ARG 224 224 52247 1 . CYS 225 225 52247 1 . GLN 226 226 52247 1 . ASP 227 227 52247 1 . GLU 228 228 52247 1 . SER 229 229 52247 1 . GLU 230 230 52247 1 . ALA 231 231 52247 1 . VAL 232 232 52247 1 . CYS 233 233 52247 1 . SER 234 234 52247 1 . GLU 235 235 52247 1 . TRP 236 236 52247 1 . LYS 237 237 52247 1 . PHE 238 238 52247 1 . ALA 239 239 52247 1 . ALA 240 240 52247 1 . CYS 241 241 52247 1 . VAL 242 242 52247 1 . VAL 243 243 52247 1 . ASP 244 244 52247 1 . ARG 245 245 52247 1 . LEU 246 246 52247 1 . CYS 247 247 52247 1 . LEU 248 248 52247 1 . MET 249 249 52247 1 . ALA 250 250 52247 1 . PHE 251 251 52247 1 . SER 252 252 52247 1 . VAL 253 253 52247 1 . PHE 254 254 52247 1 . THR 255 255 52247 1 . ILE 256 256 52247 1 . ILE 257 257 52247 1 . CYS 258 258 52247 1 . THR 259 259 52247 1 . ILE 260 260 52247 1 . GLY 261 261 52247 1 . ILE 262 262 52247 1 . LEU 263 263 52247 1 . MET 264 264 52247 1 . SER 265 265 52247 1 . ALA 266 266 52247 1 . PRO 267 267 52247 1 . ASN 268 268 52247 1 . PHE 269 269 52247 1 . VAL 270 270 52247 1 . GLU 271 271 52247 1 . GLU 272 272 52247 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 52247 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SMTVPGKVTLQKDAQNLIGI SIGGGAQYCPCLYIVQVFDN TPAALDGTVAAGDEITGVNG RSIKGKTKVEVAKMIQEVKG EVTIHYNKL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'PICK1 PDZ domain' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 89 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 16 SER . 52247 2 2 17 MET . 52247 2 3 18 THR . 52247 2 4 19 VAL . 52247 2 5 20 PRO . 52247 2 6 21 GLY . 52247 2 7 22 LYS . 52247 2 8 23 VAL . 52247 2 9 24 THR . 52247 2 10 25 LEU . 52247 2 11 26 GLN . 52247 2 12 27 LYS . 52247 2 13 28 ASP . 52247 2 14 29 ALA . 52247 2 15 30 GLN . 52247 2 16 31 ASN . 52247 2 17 32 LEU . 52247 2 18 33 ILE . 52247 2 19 34 GLY . 52247 2 20 35 ILE . 52247 2 21 36 SER . 52247 2 22 37 ILE . 52247 2 23 38 GLY . 52247 2 24 39 GLY . 52247 2 25 40 GLY . 52247 2 26 41 ALA . 52247 2 27 42 GLN . 52247 2 28 43 TYR . 52247 2 29 44 CYS . 52247 2 30 45 PRO . 52247 2 31 46 CYS . 52247 2 32 47 LEU . 52247 2 33 48 TYR . 52247 2 34 49 ILE . 52247 2 35 50 VAL . 52247 2 36 51 GLN . 52247 2 37 52 VAL . 52247 2 38 53 PHE . 52247 2 39 54 ASP . 52247 2 40 55 ASN . 52247 2 41 56 THR . 52247 2 42 57 PRO . 52247 2 43 58 ALA . 52247 2 44 59 ALA . 52247 2 45 60 LEU . 52247 2 46 61 ASP . 52247 2 47 62 GLY . 52247 2 48 63 THR . 52247 2 49 64 VAL . 52247 2 50 65 ALA . 52247 2 51 66 ALA . 52247 2 52 67 GLY . 52247 2 53 68 ASP . 52247 2 54 69 GLU . 52247 2 55 70 ILE . 52247 2 56 71 THR . 52247 2 57 72 GLY . 52247 2 58 73 VAL . 52247 2 59 74 ASN . 52247 2 60 75 GLY . 52247 2 61 76 ARG . 52247 2 62 77 SER . 52247 2 63 78 ILE . 52247 2 64 79 LYS . 52247 2 65 80 GLY . 52247 2 66 81 LYS . 52247 2 67 82 THR . 52247 2 68 83 LYS . 52247 2 69 84 VAL . 52247 2 70 85 GLU . 52247 2 71 86 VAL . 52247 2 72 87 ALA . 52247 2 73 88 LYS . 52247 2 74 89 MET . 52247 2 75 90 ILE . 52247 2 76 91 GLN . 52247 2 77 92 GLU . 52247 2 78 93 VAL . 52247 2 79 94 LYS . 52247 2 80 95 GLY . 52247 2 81 96 GLU . 52247 2 82 97 VAL . 52247 2 83 98 THR . 52247 2 84 99 ILE . 52247 2 85 100 HIS . 52247 2 86 101 TYR . 52247 2 87 102 ASN . 52247 2 88 103 LYS . 52247 2 89 104 LEU . 52247 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . SER 1 1 52247 2 . MET 2 2 52247 2 . THR 3 3 52247 2 . VAL 4 4 52247 2 . PRO 5 5 52247 2 . GLY 6 6 52247 2 . LYS 7 7 52247 2 . VAL 8 8 52247 2 . THR 9 9 52247 2 . LEU 10 10 52247 2 . GLN 11 11 52247 2 . LYS 12 12 52247 2 . ASP 13 13 52247 2 . ALA 14 14 52247 2 . GLN 15 15 52247 2 . ASN 16 16 52247 2 . LEU 17 17 52247 2 . ILE 18 18 52247 2 . GLY 19 19 52247 2 . ILE 20 20 52247 2 . SER 21 21 52247 2 . ILE 22 22 52247 2 . GLY 23 23 52247 2 . GLY 24 24 52247 2 . GLY 25 25 52247 2 . ALA 26 26 52247 2 . GLN 27 27 52247 2 . TYR 28 28 52247 2 . CYS 29 29 52247 2 . PRO 30 30 52247 2 . CYS 31 31 52247 2 . LEU 32 32 52247 2 . TYR 33 33 52247 2 . ILE 34 34 52247 2 . VAL 35 35 52247 2 . GLN 36 36 52247 2 . VAL 37 37 52247 2 . PHE 38 38 52247 2 . ASP 39 39 52247 2 . ASN 40 40 52247 2 . THR 41 41 52247 2 . PRO 42 42 52247 2 . ALA 43 43 52247 2 . ALA 44 44 52247 2 . LEU 45 45 52247 2 . ASP 46 46 52247 2 . GLY 47 47 52247 2 . THR 48 48 52247 2 . VAL 49 49 52247 2 . ALA 50 50 52247 2 . ALA 51 51 52247 2 . GLY 52 52 52247 2 . ASP 53 53 52247 2 . GLU 54 54 52247 2 . ILE 55 55 52247 2 . THR 56 56 52247 2 . GLY 57 57 52247 2 . VAL 58 58 52247 2 . ASN 59 59 52247 2 . GLY 60 60 52247 2 . ARG 61 61 52247 2 . SER 62 62 52247 2 . ILE 63 63 52247 2 . LYS 64 64 52247 2 . GLY 65 65 52247 2 . LYS 66 66 52247 2 . THR 67 67 52247 2 . LYS 68 68 52247 2 . VAL 69 69 52247 2 . GLU 70 70 52247 2 . VAL 71 71 52247 2 . ALA 72 72 52247 2 . LYS 73 73 52247 2 . MET 74 74 52247 2 . ILE 75 75 52247 2 . GLN 76 76 52247 2 . GLU 77 77 52247 2 . VAL 78 78 52247 2 . LYS 79 79 52247 2 . GLY 80 80 52247 2 . GLU 81 81 52247 2 . VAL 82 82 52247 2 . THR 83 83 52247 2 . ILE 84 84 52247 2 . HIS 85 85 52247 2 . TYR 86 86 52247 2 . ASN 87 87 52247 2 . LYS 88 88 52247 2 . LEU 89 89 52247 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52247 _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 . . . . . . . . . . . . . 52247 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 52247 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 52247 _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 'Rosetta 2(DE3) pLysS' . . plasmid . . pTBSG1-TMD+ICD . . . 52247 1 2 2 $entity_2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'Rosetta 2(DE3) pLysS' . . plasmid . . pTBSG1-PICK104 . . . 52247 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52247 _Sample.ID 1 _Sample.Name 15N_a7_210uM_PICK1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '15N-labeled alpha7 TMD+ICD with unlabeled PICK1' _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 'Neuronal acetylcholine receptor subunit alpha7 for binding PICK1' '[U-100% 15N]' . . 1 $entity_1 . . 0.2 . . mM 0.01 . . . 52247 1 2 'PICK1 PDZ domain' 'natural abundance' . . 2 $entity_2 . . 0.21 . . mM 0.01 . . . 52247 1 3 'sodium acetate' 'natural abundance' . . . . . . 5 . . mM . . . . 52247 1 4 'sodium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 52247 1 5 DSS 'natural abundance' . . . . . . 20 . . uM . . . . 52247 1 6 LDAO 'natural abundance' . . . . . . 20 . . mM . . . . 52247 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 52247 _Sample_condition_list.ID 1 _Sample_condition_list.Name sample_condition_1 _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' 25 . mM 52247 1 pH 5 . pH 52247 1 pressure 1 . atm 52247 1 temperature 318 . K 52247 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52247 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.2 _Software.DOI . _Software.Details 'Topspin 3.2 on Bruker AVANCE II 800' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52247 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52247 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version 10.9 _Software.DOI . _Software.Details 'for NMR spectra processing' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52247 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52247 _Software.ID 3 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version 1.470 _Software.DOI . _Software.Details 'for analysis of NMR spectra and chemical shift assignment' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 52247 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 52247 _Software.ID 4 _Software.Type . _Software.Name SPARKY _Software.Version 3.190 _Software.DOI . _Software.Details 'for analysis of NMR spectra and chemical shift assignment' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 52247 4 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 52247 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name Bruker800MHz _NMR_spectrometer.Details 'Bruker AVANCE II 800' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 52247 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N TROSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52247 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 52247 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name ShiftReference_1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1 . . . . . 52247 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 52247 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 52247 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name a7ICD_shifts_with_PICK1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N TROSY' . . . 52247 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 3 $software_3 . . 52247 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 96 96 HIS H H 1 8.423 0.000 . . . . . . . 298 HIS H . 52247 1 2 . 1 . 1 96 96 HIS N N 15 120.782 0.000 . . . . . . . 298 HIS N . 52247 1 3 . 1 . 1 97 97 ASP H H 1 8.261 0.000 . . . . . . . 299 ASP H . 52247 1 4 . 1 . 1 97 97 ASP N N 15 122.991 0.000 . . . . . . . 299 ASP N . 52247 1 5 . 1 . 1 99 99 ASP H H 1 8.215 0.000 . . . . . . . 301 ASP H . 52247 1 6 . 1 . 1 99 99 ASP N N 15 118.435 0.000 . . . . . . . 301 ASP N . 52247 1 7 . 1 . 1 100 100 GLY H H 1 8.111 0.000 . . . . . . . 302 GLY H . 52247 1 8 . 1 . 1 100 100 GLY N N 15 108.753 0.000 . . . . . . . 302 GLY N . 52247 1 9 . 1 . 1 101 101 GLY H H 1 8.305 0.000 . . . . . . . 303 GLY H . 52247 1 10 . 1 . 1 101 101 GLY N N 15 108.306 0.000 . . . . . . . 303 GLY N . 52247 1 11 . 1 . 1 102 102 LYS H H 1 7.900 0.000 . . . . . . . 304 LYS H . 52247 1 12 . 1 . 1 102 102 LYS N N 15 119.736 0.000 . . . . . . . 304 LYS N . 52247 1 13 . 1 . 1 103 103 MET H H 1 8.281 0.000 . . . . . . . 305 MET H . 52247 1 14 . 1 . 1 103 103 MET N N 15 123.399 0.000 . . . . . . . 305 MET N . 52247 1 15 . 1 . 1 105 105 LYS H H 1 8.503 0.000 . . . . . . . 307 LYS H . 52247 1 16 . 1 . 1 105 105 LYS N N 15 121.079 0.000 . . . . . . . 307 LYS N . 52247 1 17 . 1 . 1 106 106 TRP H H 1 7.710 0.000 . . . . . . . 308 TRP H . 52247 1 18 . 1 . 1 106 106 TRP HE1 H 1 10.746 0.000 . . . . . . . 308 TRP HE1 . 52247 1 19 . 1 . 1 106 106 TRP N N 15 118.206 0.000 . . . . . . . 308 TRP N . 52247 1 20 . 1 . 1 106 106 TRP NE1 N 15 131.910 0.000 . . . . . . . 308 TRP NE1 . 52247 1 21 . 1 . 1 107 107 THR H H 1 6.897 0.000 . . . . . . . 309 THR H . 52247 1 22 . 1 . 1 107 107 THR N N 15 113.107 0.000 . . . . . . . 309 THR N . 52247 1 23 . 1 . 1 108 108 ARG H H 1 7.515 0.000 . . . . . . . 310 ARG H . 52247 1 24 . 1 . 1 108 108 ARG N N 15 121.043 0.000 . . . . . . . 310 ARG N . 52247 1 25 . 1 . 1 109 109 VAL H H 1 7.709 0.000 . . . . . . . 311 VAL H . 52247 1 26 . 1 . 1 109 109 VAL N N 15 116.624 0.000 . . . . . . . 311 VAL N . 52247 1 27 . 1 . 1 110 110 ILE H H 1 7.387 0.000 . . . . . . . 312 ILE H . 52247 1 28 . 1 . 1 110 110 ILE N N 15 119.058 0.000 . . . . . . . 312 ILE N . 52247 1 29 . 1 . 1 111 111 LEU H H 1 7.695 0.000 . . . . . . . 313 LEU H . 52247 1 30 . 1 . 1 111 111 LEU N N 15 118.603 0.000 . . . . . . . 313 LEU N . 52247 1 31 . 1 . 1 112 112 LEU H H 1 7.567 0.000 . . . . . . . 314 LEU H . 52247 1 32 . 1 . 1 112 112 LEU N N 15 118.609 0.000 . . . . . . . 314 LEU N . 52247 1 33 . 1 . 1 113 113 ASN H H 1 7.980 0.000 . . . . . . . 315 ASN H . 52247 1 34 . 1 . 1 113 113 ASN N N 15 117.938 0.000 . . . . . . . 315 ASN N . 52247 1 35 . 1 . 1 114 114 TRP HE1 H 1 10.203 0.000 . . . . . . . 316 TRP HE1 . 52247 1 36 . 1 . 1 114 114 TRP NE1 N 15 128.791 0.000 . . . . . . . 316 TRP NE1 . 52247 1 37 . 1 . 1 115 115 CYS H H 1 8.245 0.000 . . . . . . . 317 CYS H . 52247 1 38 . 1 . 1 115 115 CYS N N 15 116.033 0.000 . . . . . . . 317 CYS N . 52247 1 39 . 1 . 1 116 116 ALA H H 1 7.895 0.000 . . . . . . . 318 ALA H . 52247 1 40 . 1 . 1 116 116 ALA N N 15 121.195 0.000 . . . . . . . 318 ALA N . 52247 1 41 . 1 . 1 117 117 TRP H H 1 7.835 0.000 . . . . . . . 319 TRP H . 52247 1 42 . 1 . 1 117 117 TRP HE1 H 1 10.254 0.000 . . . . . . . 319 TRP HE1 . 52247 1 43 . 1 . 1 117 117 TRP N N 15 117.542 0.000 . . . . . . . 319 TRP N . 52247 1 44 . 1 . 1 117 117 TRP NE1 N 15 130.240 0.000 . . . . . . . 319 TRP NE1 . 52247 1 45 . 1 . 1 118 118 PHE H H 1 7.842 0.000 . . . . . . . 320 PHE H . 52247 1 46 . 1 . 1 118 118 PHE N N 15 115.846 0.000 . . . . . . . 320 PHE N . 52247 1 47 . 1 . 1 119 119 LEU H H 1 7.655 0.000 . . . . . . . 321 LEU H . 52247 1 48 . 1 . 1 119 119 LEU N N 15 116.722 0.000 . . . . . . . 321 LEU N . 52247 1 49 . 1 . 1 120 120 ARG H H 1 7.567 0.000 . . . . . . . 322 ARG H . 52247 1 50 . 1 . 1 120 120 ARG N N 15 118.609 0.000 . . . . . . . 322 ARG N . 52247 1 51 . 1 . 1 121 121 MET H H 1 7.805 0.000 . . . . . . . 323 MET H . 52247 1 52 . 1 . 1 121 121 MET N N 15 120.468 0.000 . . . . . . . 323 MET N . 52247 1 53 . 1 . 1 122 122 LYS H H 1 8.047 0.000 . . . . . . . 324 LYS H . 52247 1 54 . 1 . 1 122 122 LYS N N 15 122.141 0.000 . . . . . . . 324 LYS N . 52247 1 55 . 1 . 1 123 123 ARG H H 1 8.369 0.000 . . . . . . . 325 ARG H . 52247 1 56 . 1 . 1 123 123 ARG N N 15 123.880 0.000 . . . . . . . 325 ARG N . 52247 1 57 . 1 . 1 125 125 GLY H H 1 8.415 0.000 . . . . . . . 327 GLY H . 52247 1 58 . 1 . 1 125 125 GLY N N 15 109.552 0.000 . . . . . . . 327 GLY N . 52247 1 59 . 1 . 1 126 126 GLU H H 1 8.025 0.000 . . . . . . . 328 GLU H . 52247 1 60 . 1 . 1 126 126 GLU N N 15 120.288 0.000 . . . . . . . 328 GLU N . 52247 1 61 . 1 . 1 127 127 ASP H H 1 8.344 0.000 . . . . . . . 329 ASP H . 52247 1 62 . 1 . 1 127 127 ASP N N 15 120.588 0.000 . . . . . . . 329 ASP N . 52247 1 63 . 1 . 1 128 128 LYS H H 1 8.023 0.000 . . . . . . . 330 LYS H . 52247 1 64 . 1 . 1 128 128 LYS N N 15 120.931 0.000 . . . . . . . 330 LYS N . 52247 1 65 . 1 . 1 129 129 VAL H H 1 7.930 0.000 . . . . . . . 331 VAL H . 52247 1 66 . 1 . 1 129 129 VAL N N 15 120.898 0.000 . . . . . . . 331 VAL N . 52247 1 67 . 1 . 1 130 130 ARG H H 1 8.273 0.000 . . . . . . . 332 ARG H . 52247 1 68 . 1 . 1 130 130 ARG N N 15 126.128 0.000 . . . . . . . 332 ARG N . 52247 1 69 . 1 . 1 132 132 ALA H H 1 8.308 0.000 . . . . . . . 334 ALA H . 52247 1 70 . 1 . 1 132 132 ALA N N 15 124.253 0.000 . . . . . . . 334 ALA N . 52247 1 71 . 1 . 1 133 133 CYS H H 1 8.119 0.000 . . . . . . . 335 CYS H . 52247 1 72 . 1 . 1 133 133 CYS N N 15 114.382 0.000 . . . . . . . 335 CYS N . 52247 1 73 . 1 . 1 134 134 GLN H H 1 8.188 0.000 . . . . . . . 336 GLN H . 52247 1 74 . 1 . 1 134 134 GLN N N 15 121.671 0.000 . . . . . . . 336 GLN N . 52247 1 75 . 1 . 1 135 135 HIS H H 1 8.340 0.000 . . . . . . . 337 HIS H . 52247 1 76 . 1 . 1 135 135 HIS N N 15 119.621 0.000 . . . . . . . 337 HIS N . 52247 1 77 . 1 . 1 136 136 LYS H H 1 8.227 0.000 . . . . . . . 338 LYS H . 52247 1 78 . 1 . 1 136 136 LYS N N 15 122.653 0.000 . . . . . . . 338 LYS N . 52247 1 79 . 1 . 1 137 137 GLN H H 1 8.325 0.000 . . . . . . . 339 GLN H . 52247 1 80 . 1 . 1 137 137 GLN N N 15 121.771 0.000 . . . . . . . 339 GLN N . 52247 1 81 . 1 . 1 138 138 ARG H H 1 8.333 0.000 . . . . . . . 340 ARG H . 52247 1 82 . 1 . 1 138 138 ARG N N 15 123.068 0.000 . . . . . . . 340 ARG N . 52247 1 83 . 1 . 1 139 139 ARG H H 1 8.330 0.000 . . . . . . . 341 ARG H . 52247 1 84 . 1 . 1 139 139 ARG N N 15 122.804 0.000 . . . . . . . 341 ARG N . 52247 1 85 . 1 . 1 140 140 CYS H H 1 8.282 0.000 . . . . . . . 342 CYS H . 52247 1 86 . 1 . 1 140 140 CYS N N 15 117.195 0.000 . . . . . . . 342 CYS N . 52247 1 87 . 1 . 1 141 141 SER H H 1 8.281 0.000 . . . . . . . 343 SER H . 52247 1 88 . 1 . 1 141 141 SER N N 15 117.912 0.000 . . . . . . . 343 SER N . 52247 1 89 . 1 . 1 142 142 LEU H H 1 8.122 0.000 . . . . . . . 344 LEU H . 52247 1 90 . 1 . 1 142 142 LEU N N 15 123.646 0.000 . . . . . . . 344 LEU N . 52247 1 91 . 1 . 1 143 143 ALA H H 1 8.075 0.000 . . . . . . . 345 ALA H . 52247 1 92 . 1 . 1 143 143 ALA N N 15 123.941 0.000 . . . . . . . 345 ALA N . 52247 1 93 . 1 . 1 144 144 SER H H 1 8.029 0.000 . . . . . . . 346 SER H . 52247 1 94 . 1 . 1 144 144 SER N N 15 114.498 0.000 . . . . . . . 346 SER N . 52247 1 95 . 1 . 1 145 145 VAL H H 1 7.930 0.000 . . . . . . . 347 VAL H . 52247 1 96 . 1 . 1 145 145 VAL N N 15 120.898 0.000 . . . . . . . 347 VAL N . 52247 1 97 . 1 . 1 146 146 GLU H H 1 8.281 0.000 . . . . . . . 348 GLU H . 52247 1 98 . 1 . 1 146 146 GLU N N 15 123.399 0.000 . . . . . . . 348 GLU N . 52247 1 99 . 1 . 1 147 147 MET H H 1 8.217 0.000 . . . . . . . 349 MET H . 52247 1 100 . 1 . 1 147 147 MET N N 15 120.956 0.000 . . . . . . . 349 MET N . 52247 1 101 . 1 . 1 148 148 SER H H 1 8.119 0.000 . . . . . . . 350 SER H . 52247 1 102 . 1 . 1 148 148 SER N N 15 115.949 0.000 . . . . . . . 350 SER N . 52247 1 103 . 1 . 1 149 149 ALA H H 1 8.110 0.000 . . . . . . . 351 ALA H . 52247 1 104 . 1 . 1 149 149 ALA N N 15 125.397 0.000 . . . . . . . 351 ALA N . 52247 1 105 . 1 . 1 150 150 VAL H H 1 7.781 0.000 . . . . . . . 352 VAL H . 52247 1 106 . 1 . 1 150 150 VAL N N 15 117.583 0.000 . . . . . . . 352 VAL N . 52247 1 107 . 1 . 1 151 151 ALA H H 1 8.050 0.000 . . . . . . . 353 ALA H . 52247 1 108 . 1 . 1 151 151 ALA N N 15 128.238 0.000 . . . . . . . 353 ALA N . 52247 1 109 . 1 . 1 155 155 ALA H H 1 8.224 0.000 . . . . . . . 357 ALA H . 52247 1 110 . 1 . 1 155 155 ALA N N 15 123.500 0.000 . . . . . . . 357 ALA N . 52247 1 111 . 1 . 1 156 156 SER H H 1 8.119 0.000 . . . . . . . 358 SER H . 52247 1 112 . 1 . 1 156 156 SER N N 15 114.382 0.000 . . . . . . . 358 SER N . 52247 1 113 . 1 . 1 157 157 ASN H H 1 8.272 0.000 . . . . . . . 359 ASN H . 52247 1 114 . 1 . 1 157 157 ASN N N 15 120.299 0.000 . . . . . . . 359 ASN N . 52247 1 115 . 1 . 1 158 158 GLY H H 1 8.293 0.000 . . . . . . . 360 GLY H . 52247 1 116 . 1 . 1 158 158 GLY N N 15 108.500 0.000 . . . . . . . 360 GLY N . 52247 1 117 . 1 . 1 159 159 ASN H H 1 8.108 0.000 . . . . . . . 361 ASN H . 52247 1 118 . 1 . 1 159 159 ASN N N 15 118.399 0.000 . . . . . . . 361 ASN N . 52247 1 119 . 1 . 1 160 160 LEU H H 1 8.112 0.000 . . . . . . . 362 LEU H . 52247 1 120 . 1 . 1 160 160 LEU N N 15 121.867 0.000 . . . . . . . 362 LEU N . 52247 1 121 . 1 . 1 161 161 LEU H H 1 7.910 0.000 . . . . . . . 363 LEU H . 52247 1 122 . 1 . 1 161 161 LEU N N 15 118.790 0.000 . . . . . . . 363 LEU N . 52247 1 123 . 1 . 1 162 162 TYR H H 1 7.645 0.000 . . . . . . . 364 TYR H . 52247 1 124 . 1 . 1 162 162 TYR N N 15 117.220 0.000 . . . . . . . 364 TYR N . 52247 1 125 . 1 . 1 163 163 ILE H H 1 7.723 0.000 . . . . . . . 365 ILE H . 52247 1 126 . 1 . 1 163 163 ILE N N 15 119.236 0.000 . . . . . . . 365 ILE N . 52247 1 127 . 1 . 1 164 164 GLY H H 1 7.850 0.000 . . . . . . . 366 GLY H . 52247 1 128 . 1 . 1 164 164 GLY N N 15 108.918 0.000 . . . . . . . 366 GLY N . 52247 1 129 . 1 . 1 165 165 PHE H H 1 7.910 0.000 . . . . . . . 367 PHE H . 52247 1 130 . 1 . 1 165 165 PHE N N 15 118.790 0.000 . . . . . . . 367 PHE N . 52247 1 131 . 1 . 1 166 166 ARG H H 1 8.188 0.000 . . . . . . . 368 ARG H . 52247 1 132 . 1 . 1 166 166 ARG N N 15 121.671 0.000 . . . . . . . 368 ARG N . 52247 1 133 . 1 . 1 167 167 GLY H H 1 8.020 0.000 . . . . . . . 369 GLY H . 52247 1 134 . 1 . 1 167 167 GLY N N 15 108.368 0.000 . . . . . . . 369 GLY N . 52247 1 135 . 1 . 1 168 168 LEU H H 1 7.975 0.000 . . . . . . . 370 LEU H . 52247 1 136 . 1 . 1 168 168 LEU N N 15 120.541 0.000 . . . . . . . 370 LEU N . 52247 1 137 . 1 . 1 169 169 ASP H H 1 8.099 0.000 . . . . . . . 371 ASP H . 52247 1 138 . 1 . 1 169 169 ASP N N 15 118.562 0.000 . . . . . . . 371 ASP N . 52247 1 139 . 1 . 1 170 170 GLY H H 1 8.095 0.000 . . . . . . . 372 GLY H . 52247 1 140 . 1 . 1 170 170 GLY N N 15 107.957 0.000 . . . . . . . 372 GLY N . 52247 1 141 . 1 . 1 171 171 VAL H H 1 7.806 0.000 . . . . . . . 373 VAL H . 52247 1 142 . 1 . 1 171 171 VAL N N 15 118.832 0.000 . . . . . . . 373 VAL N . 52247 1 143 . 1 . 1 172 172 HIS H H 1 8.455 0.000 . . . . . . . 374 HIS H . 52247 1 144 . 1 . 1 172 172 HIS N N 15 121.434 0.000 . . . . . . . 374 HIS N . 52247 1 145 . 1 . 1 173 173 CYS H H 1 8.145 0.000 . . . . . . . 375 CYS H . 52247 1 146 . 1 . 1 173 173 CYS N N 15 116.895 0.000 . . . . . . . 375 CYS N . 52247 1 147 . 1 . 1 174 174 VAL H H 1 8.005 0.000 . . . . . . . 376 VAL H . 52247 1 148 . 1 . 1 174 174 VAL N N 15 121.749 0.000 . . . . . . . 376 VAL N . 52247 1 149 . 1 . 1 176 176 THR H H 1 8.074 0.000 . . . . . . . 378 THR H . 52247 1 150 . 1 . 1 176 176 THR N N 15 115.797 0.000 . . . . . . . 378 THR N . 52247 1 151 . 1 . 1 178 178 ASP H H 1 8.254 0.000 . . . . . . . 380 ASP H . 52247 1 152 . 1 . 1 178 178 ASP N N 15 119.780 0.000 . . . . . . . 380 ASP N . 52247 1 153 . 1 . 1 179 179 SER H H 1 8.119 0.000 . . . . . . . 381 SER H . 52247 1 154 . 1 . 1 179 179 SER N N 15 115.949 0.000 . . . . . . . 381 SER N . 52247 1 155 . 1 . 1 180 180 GLY H H 1 8.367 0.000 . . . . . . . 382 GLY H . 52247 1 156 . 1 . 1 180 180 GLY N N 15 110.501 0.000 . . . . . . . 382 GLY N . 52247 1 157 . 1 . 1 181 181 VAL H H 1 7.787 0.000 . . . . . . . 383 VAL H . 52247 1 158 . 1 . 1 181 181 VAL N N 15 119.206 0.000 . . . . . . . 383 VAL N . 52247 1 159 . 1 . 1 182 182 VAL H H 1 8.036 0.000 . . . . . . . 384 VAL H . 52247 1 160 . 1 . 1 182 182 VAL N N 15 122.597 0.000 . . . . . . . 384 VAL N . 52247 1 161 . 1 . 1 183 183 CYS H H 1 8.184 0.000 . . . . . . . 385 CYS H . 52247 1 162 . 1 . 1 183 183 CYS N N 15 118.757 0.000 . . . . . . . 385 CYS N . 52247 1 163 . 1 . 1 184 184 GLY H H 1 8.267 0.000 . . . . . . . 386 GLY H . 52247 1 164 . 1 . 1 184 184 GLY N N 15 110.516 0.000 . . . . . . . 386 GLY N . 52247 1 165 . 1 . 1 185 185 ARG H H 1 8.025 0.000 . . . . . . . 387 ARG H . 52247 1 166 . 1 . 1 185 185 ARG N N 15 120.288 0.000 . . . . . . . 387 ARG N . 52247 1 167 . 1 . 1 186 186 MET H H 1 8.253 0.000 . . . . . . . 388 MET H . 52247 1 168 . 1 . 1 186 186 MET N N 15 121.214 0.000 . . . . . . . 388 MET N . 52247 1 169 . 1 . 1 187 187 ALA H H 1 8.170 0.000 . . . . . . . 389 ALA H . 52247 1 170 . 1 . 1 187 187 ALA N N 15 125.093 0.000 . . . . . . . 389 ALA N . 52247 1 171 . 1 . 1 188 188 CYS H H 1 8.086 0.000 . . . . . . . 390 CYS H . 52247 1 172 . 1 . 1 188 188 CYS N N 15 114.619 0.000 . . . . . . . 390 CYS N . 52247 1 173 . 1 . 1 189 189 SER H H 1 8.146 0.000 . . . . . . . 391 SER H . 52247 1 174 . 1 . 1 189 189 SER N N 15 118.333 0.000 . . . . . . . 391 SER N . 52247 1 175 . 1 . 1 191 191 THR H H 1 7.996 0.000 . . . . . . . 393 THR H . 52247 1 176 . 1 . 1 191 191 THR N N 15 113.025 0.000 . . . . . . . 393 THR N . 52247 1 177 . 1 . 1 192 192 HIS H H 1 8.305 0.000 . . . . . . . 394 HIS H . 52247 1 178 . 1 . 1 192 192 HIS N N 15 120.176 0.000 . . . . . . . 394 HIS N . 52247 1 179 . 1 . 1 193 193 ASP H H 1 8.229 0.000 . . . . . . . 395 ASP H . 52247 1 180 . 1 . 1 193 193 ASP N N 15 121.537 0.000 . . . . . . . 395 ASP N . 52247 1 181 . 1 . 1 194 194 GLU H H 1 8.495 0.000 . . . . . . . 396 GLU H . 52247 1 182 . 1 . 1 194 194 GLU N N 15 122.419 0.000 . . . . . . . 396 GLU N . 52247 1 183 . 1 . 1 195 195 HIS H H 1 8.483 0.000 . . . . . . . 397 HIS H . 52247 1 184 . 1 . 1 195 195 HIS N N 15 118.406 0.000 . . . . . . . 397 HIS N . 52247 1 185 . 1 . 1 196 196 LEU H H 1 7.943 0.000 . . . . . . . 398 LEU H . 52247 1 186 . 1 . 1 196 196 LEU N N 15 121.429 0.000 . . . . . . . 398 LEU N . 52247 1 187 . 1 . 1 197 197 LEU H H 1 7.965 0.000 . . . . . . . 399 LEU H . 52247 1 188 . 1 . 1 197 197 LEU N N 15 121.165 0.000 . . . . . . . 399 LEU N . 52247 1 189 . 1 . 1 198 198 HIS H H 1 8.251 0.000 . . . . . . . 400 HIS H . 52247 1 190 . 1 . 1 198 198 HIS N N 15 118.141 0.000 . . . . . . . 400 HIS N . 52247 1 191 . 1 . 1 199 199 GLY H H 1 8.268 0.000 . . . . . . . 401 GLY H . 52247 1 192 . 1 . 1 199 199 GLY N N 15 109.733 0.000 . . . . . . . 401 GLY N . 52247 1 193 . 1 . 1 200 200 GLY H H 1 8.162 0.000 . . . . . . . 402 GLY H . 52247 1 194 . 1 . 1 200 200 GLY N N 15 108.440 0.000 . . . . . . . 402 GLY N . 52247 1 195 . 1 . 1 201 201 GLN H H 1 8.087 0.000 . . . . . . . 403 GLN H . 52247 1 196 . 1 . 1 201 201 GLN N N 15 120.520 0.000 . . . . . . . 403 GLN N . 52247 1 197 . 1 . 1 204 204 GLU H H 1 8.478 0.000 . . . . . . . 406 GLU H . 52247 1 198 . 1 . 1 204 204 GLU N N 15 119.887 0.000 . . . . . . . 406 GLU N . 52247 1 199 . 1 . 1 205 205 GLY H H 1 8.182 0.000 . . . . . . . 407 GLY H . 52247 1 200 . 1 . 1 205 205 GLY N N 15 109.075 0.000 . . . . . . . 407 GLY N . 52247 1 201 . 1 . 1 206 206 ASP H H 1 8.087 0.000 . . . . . . . 408 ASP H . 52247 1 202 . 1 . 1 206 206 ASP N N 15 120.520 0.000 . . . . . . . 408 ASP N . 52247 1 203 . 1 . 1 208 208 ASP H H 1 8.218 0.000 . . . . . . . 410 ASP H . 52247 1 204 . 1 . 1 208 208 ASP N N 15 119.106 0.000 . . . . . . . 410 ASP N . 52247 1 205 . 1 . 1 209 209 LEU H H 1 8.119 0.000 . . . . . . . 411 LEU H . 52247 1 206 . 1 . 1 209 209 LEU N N 15 121.238 0.000 . . . . . . . 411 LEU N . 52247 1 207 . 1 . 1 210 210 ALA H H 1 8.025 0.000 . . . . . . . 412 ALA H . 52247 1 208 . 1 . 1 210 210 ALA N N 15 120.288 0.000 . . . . . . . 412 ALA N . 52247 1 209 . 1 . 1 212 212 ILE H H 1 7.750 0.000 . . . . . . . 414 ILE H . 52247 1 210 . 1 . 1 212 212 ILE N N 15 119.489 0.000 . . . . . . . 414 ILE N . 52247 1 211 . 1 . 1 213 213 LEU H H 1 8.219 0.000 . . . . . . . 415 LEU H . 52247 1 212 . 1 . 1 213 213 LEU N N 15 119.106 0.000 . . . . . . . 415 LEU N . 52247 1 213 . 1 . 1 214 214 GLU H H 1 7.931 0.000 . . . . . . . 416 GLU H . 52247 1 214 . 1 . 1 214 214 GLU N N 15 119.484 0.000 . . . . . . . 416 GLU N . 52247 1 215 . 1 . 1 215 215 GLU H H 1 7.900 0.000 . . . . . . . 417 GLU H . 52247 1 216 . 1 . 1 215 215 GLU N N 15 119.736 0.000 . . . . . . . 417 GLU N . 52247 1 217 . 1 . 1 216 216 VAL H H 1 8.281 0.000 . . . . . . . 418 VAL H . 52247 1 218 . 1 . 1 216 216 VAL N N 15 117.912 0.000 . . . . . . . 418 VAL N . 52247 1 219 . 1 . 1 217 217 ARG H H 1 8.122 0.000 . . . . . . . 419 ARG H . 52247 1 220 . 1 . 1 217 217 ARG N N 15 119.931 0.000 . . . . . . . 419 ARG N . 52247 1 221 . 1 . 1 218 218 TYR H H 1 7.910 0.000 . . . . . . . 420 TYR H . 52247 1 222 . 1 . 1 218 218 TYR N N 15 118.790 0.000 . . . . . . . 420 TYR N . 52247 1 223 . 1 . 1 219 219 ILE H H 1 8.040 0.000 . . . . . . . 421 ILE H . 52247 1 224 . 1 . 1 219 219 ILE N N 15 118.716 0.000 . . . . . . . 421 ILE N . 52247 1 225 . 1 . 1 220 220 ALA H H 1 8.503 0.000 . . . . . . . 422 ALA H . 52247 1 226 . 1 . 1 220 220 ALA N N 15 121.079 0.000 . . . . . . . 422 ALA N . 52247 1 227 . 1 . 1 221 221 ASN H H 1 7.954 0.000 . . . . . . . 423 ASN H . 52247 1 228 . 1 . 1 221 221 ASN N N 15 114.584 0.000 . . . . . . . 423 ASN N . 52247 1 229 . 1 . 1 222 222 ARG H H 1 7.759 0.000 . . . . . . . 424 ARG H . 52247 1 230 . 1 . 1 222 222 ARG N N 15 118.672 0.000 . . . . . . . 424 ARG N . 52247 1 231 . 1 . 1 223 223 PHE H H 1 7.710 0.000 . . . . . . . 425 PHE H . 52247 1 232 . 1 . 1 223 223 PHE N N 15 118.204 0.000 . . . . . . . 425 PHE N . 52247 1 233 . 1 . 1 224 224 ARG H H 1 8.308 0.000 . . . . . . . 426 ARG H . 52247 1 234 . 1 . 1 224 224 ARG N N 15 122.483 0.000 . . . . . . . 426 ARG N . 52247 1 235 . 1 . 1 225 225 CYS H H 1 8.145 0.000 . . . . . . . 427 CYS H . 52247 1 236 . 1 . 1 225 225 CYS N N 15 116.092 0.000 . . . . . . . 427 CYS N . 52247 1 237 . 1 . 1 227 227 ASP H H 1 8.145 0.000 . . . . . . . 429 ASP H . 52247 1 238 . 1 . 1 227 227 ASP N N 15 119.994 0.000 . . . . . . . 429 ASP N . 52247 1 239 . 1 . 1 228 228 GLU H H 1 8.195 0.000 . . . . . . . 430 GLU H . 52247 1 240 . 1 . 1 228 228 GLU N N 15 120.680 0.000 . . . . . . . 430 GLU N . 52247 1 241 . 1 . 1 229 229 SER H H 1 8.163 0.000 . . . . . . . 431 SER H . 52247 1 242 . 1 . 1 229 229 SER N N 15 115.423 0.000 . . . . . . . 431 SER N . 52247 1 243 . 1 . 1 230 230 GLU H H 1 8.253 0.000 . . . . . . . 432 GLU H . 52247 1 244 . 1 . 1 230 230 GLU N N 15 122.164 0.000 . . . . . . . 432 GLU N . 52247 1 245 . 1 . 1 231 231 ALA H H 1 8.035 0.000 . . . . . . . 433 ALA H . 52247 1 246 . 1 . 1 231 231 ALA N N 15 122.927 0.000 . . . . . . . 433 ALA N . 52247 1 247 . 1 . 1 232 232 VAL H H 1 7.815 0.000 . . . . . . . 434 VAL H . 52247 1 248 . 1 . 1 232 232 VAL N N 15 116.084 0.000 . . . . . . . 434 VAL N . 52247 1 249 . 1 . 1 235 235 GLU H H 1 8.394 0.000 . . . . . . . 437 GLU H . 52247 1 250 . 1 . 1 235 235 GLU N N 15 121.626 0.000 . . . . . . . 437 GLU N . 52247 1 251 . 1 . 1 236 236 TRP HE1 H 1 10.454 0.000 . . . . . . . 438 TRP HE1 . 52247 1 252 . 1 . 1 236 236 TRP NE1 N 15 129.975 0.000 . . . . . . . 438 TRP NE1 . 52247 1 253 . 1 . 1 237 237 LYS H H 1 7.767 0.000 . . . . . . . 439 LYS H . 52247 1 254 . 1 . 1 237 237 LYS N N 15 120.073 0.000 . . . . . . . 439 LYS N . 52247 1 255 . 1 . 1 239 239 ALA H H 1 7.757 0.000 . . . . . . . 441 ALA H . 52247 1 256 . 1 . 1 239 239 ALA N N 15 118.435 0.000 . . . . . . . 441 ALA N . 52247 1 257 . 1 . 1 242 242 VAL H H 1 7.695 0.000 . . . . . . . 444 VAL H . 52247 1 258 . 1 . 1 242 242 VAL N N 15 118.603 0.000 . . . . . . . 444 VAL N . 52247 1 stop_ save_