data_51864 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51864 _Entry.Title ; PDIA6 amide backbone assignment ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-03-02 _Entry.Accession_date 2023-03-02 _Entry.Last_release_date 2023-03-02 _Entry.Original_release_date 2023-03-02 _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 1 _Entry.Generated_software_label $software_1 _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 Anna Leder . . . . 51864 2 Guillaume Mas . . . . 51864 3 Sebastian Hiller . . . . 51864 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 51864 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 349 51864 '1H chemical shifts' 349 51864 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2025-05-20 . original BMRB . 51864 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51863 'PDIA6 MLVpS methyl group assignment' 51864 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51864 _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 ; ER stress switches PDIA6 function from LLPS folding factoreis to UPR attenuation ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev Cell _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 Anna Leder . . . . 51864 1 2 Guillaume Mas . . . . 51864 1 3 Sebastian Hiller . . . . 51864 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51864 _Assembly.ID 1 _Assembly.Name PDIA6 _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 PDIA6 1 $entity_1 . . yes native no no . . . 51864 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51864 _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 ; LYSSSDDVIELTPSNFNREV IQSDSLWLVEFYAPWCGHCQ RLTPEWKKAATALKDVVKVG AVDADKHHSLGGQYGVQGFP TIKIFGSNKNRPEDYQGGRT GEAIVDAALSALRQLVKDRL GGRSGGYSSGKQGRSDSSSK KDVIELTDDSFDKNVLDSED VWMVEFYAPWCGHCKNLEPE WAAAASEVKEQTKGKVKLAA VDATVNQVLASRYGIRGFPT IKIFQKGESPVDYDGGRTRS DIVSRALDLFSDNAPPPELL EIINEDIAKRTCEEHQLCVV AVLPHILDTGAAGRNSYLEV LLKLADKYKKKMWGWLWTEA GAQSELETALGIGGFGYPAM AAINARKMKFALLKGSFSEQ GINEFLRELSFGRGSTAPVG GGAFPTIVEREPWDGRDGEL PVEDDIDLSDVELDDLGKDE L ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _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 421 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 20 LEU . 51864 1 2 21 TYR . 51864 1 3 22 SER . 51864 1 4 23 SER . 51864 1 5 24 SER . 51864 1 6 25 ASP . 51864 1 7 26 ASP . 51864 1 8 27 VAL . 51864 1 9 28 ILE . 51864 1 10 29 GLU . 51864 1 11 30 LEU . 51864 1 12 31 THR . 51864 1 13 32 PRO . 51864 1 14 33 SER . 51864 1 15 34 ASN . 51864 1 16 35 PHE . 51864 1 17 36 ASN . 51864 1 18 37 ARG . 51864 1 19 38 GLU . 51864 1 20 39 VAL . 51864 1 21 40 ILE . 51864 1 22 41 GLN . 51864 1 23 42 SER . 51864 1 24 43 ASP . 51864 1 25 44 SER . 51864 1 26 45 LEU . 51864 1 27 46 TRP . 51864 1 28 47 LEU . 51864 1 29 48 VAL . 51864 1 30 49 GLU . 51864 1 31 50 PHE . 51864 1 32 51 TYR . 51864 1 33 52 ALA . 51864 1 34 53 PRO . 51864 1 35 54 TRP . 51864 1 36 55 CYS . 51864 1 37 56 GLY . 51864 1 38 57 HIS . 51864 1 39 58 CYS . 51864 1 40 59 GLN . 51864 1 41 60 ARG . 51864 1 42 61 LEU . 51864 1 43 62 THR . 51864 1 44 63 PRO . 51864 1 45 64 GLU . 51864 1 46 65 TRP . 51864 1 47 66 LYS . 51864 1 48 67 LYS . 51864 1 49 68 ALA . 51864 1 50 69 ALA . 51864 1 51 70 THR . 51864 1 52 71 ALA . 51864 1 53 72 LEU . 51864 1 54 73 LYS . 51864 1 55 74 ASP . 51864 1 56 75 VAL . 51864 1 57 76 VAL . 51864 1 58 77 LYS . 51864 1 59 78 VAL . 51864 1 60 79 GLY . 51864 1 61 80 ALA . 51864 1 62 81 VAL . 51864 1 63 82 ASP . 51864 1 64 83 ALA . 51864 1 65 84 ASP . 51864 1 66 85 LYS . 51864 1 67 86 HIS . 51864 1 68 87 HIS . 51864 1 69 88 SER . 51864 1 70 89 LEU . 51864 1 71 90 GLY . 51864 1 72 91 GLY . 51864 1 73 92 GLN . 51864 1 74 93 TYR . 51864 1 75 94 GLY . 51864 1 76 95 VAL . 51864 1 77 96 GLN . 51864 1 78 97 GLY . 51864 1 79 98 PHE . 51864 1 80 99 PRO . 51864 1 81 100 THR . 51864 1 82 101 ILE . 51864 1 83 102 LYS . 51864 1 84 103 ILE . 51864 1 85 104 PHE . 51864 1 86 105 GLY . 51864 1 87 106 SER . 51864 1 88 107 ASN . 51864 1 89 108 LYS . 51864 1 90 109 ASN . 51864 1 91 110 ARG . 51864 1 92 111 PRO . 51864 1 93 112 GLU . 51864 1 94 113 ASP . 51864 1 95 114 TYR . 51864 1 96 115 GLN . 51864 1 97 116 GLY . 51864 1 98 117 GLY . 51864 1 99 118 ARG . 51864 1 100 119 THR . 51864 1 101 120 GLY . 51864 1 102 121 GLU . 51864 1 103 122 ALA . 51864 1 104 123 ILE . 51864 1 105 124 VAL . 51864 1 106 125 ASP . 51864 1 107 126 ALA . 51864 1 108 127 ALA . 51864 1 109 128 LEU . 51864 1 110 129 SER . 51864 1 111 130 ALA . 51864 1 112 131 LEU . 51864 1 113 132 ARG . 51864 1 114 133 GLN . 51864 1 115 134 LEU . 51864 1 116 135 VAL . 51864 1 117 136 LYS . 51864 1 118 137 ASP . 51864 1 119 138 ARG . 51864 1 120 139 LEU . 51864 1 121 140 GLY . 51864 1 122 141 GLY . 51864 1 123 142 ARG . 51864 1 124 143 SER . 51864 1 125 144 GLY . 51864 1 126 145 GLY . 51864 1 127 146 TYR . 51864 1 128 147 SER . 51864 1 129 148 SER . 51864 1 130 149 GLY . 51864 1 131 150 LYS . 51864 1 132 151 GLN . 51864 1 133 152 GLY . 51864 1 134 153 ARG . 51864 1 135 154 SER . 51864 1 136 155 ASP . 51864 1 137 156 SER . 51864 1 138 157 SER . 51864 1 139 158 SER . 51864 1 140 159 LYS . 51864 1 141 160 LYS . 51864 1 142 161 ASP . 51864 1 143 162 VAL . 51864 1 144 163 ILE . 51864 1 145 164 GLU . 51864 1 146 165 LEU . 51864 1 147 166 THR . 51864 1 148 167 ASP . 51864 1 149 168 ASP . 51864 1 150 169 SER . 51864 1 151 170 PHE . 51864 1 152 171 ASP . 51864 1 153 172 LYS . 51864 1 154 173 ASN . 51864 1 155 174 VAL . 51864 1 156 175 LEU . 51864 1 157 176 ASP . 51864 1 158 177 SER . 51864 1 159 178 GLU . 51864 1 160 179 ASP . 51864 1 161 180 VAL . 51864 1 162 181 TRP . 51864 1 163 182 MET . 51864 1 164 183 VAL . 51864 1 165 184 GLU . 51864 1 166 185 PHE . 51864 1 167 186 TYR . 51864 1 168 187 ALA . 51864 1 169 188 PRO . 51864 1 170 189 TRP . 51864 1 171 190 CYS . 51864 1 172 191 GLY . 51864 1 173 192 HIS . 51864 1 174 193 CYS . 51864 1 175 194 LYS . 51864 1 176 195 ASN . 51864 1 177 196 LEU . 51864 1 178 197 GLU . 51864 1 179 198 PRO . 51864 1 180 199 GLU . 51864 1 181 200 TRP . 51864 1 182 201 ALA . 51864 1 183 202 ALA . 51864 1 184 203 ALA . 51864 1 185 204 ALA . 51864 1 186 205 SER . 51864 1 187 206 GLU . 51864 1 188 207 VAL . 51864 1 189 208 LYS . 51864 1 190 209 GLU . 51864 1 191 210 GLN . 51864 1 192 211 THR . 51864 1 193 212 LYS . 51864 1 194 213 GLY . 51864 1 195 214 LYS . 51864 1 196 215 VAL . 51864 1 197 216 LYS . 51864 1 198 217 LEU . 51864 1 199 218 ALA . 51864 1 200 219 ALA . 51864 1 201 220 VAL . 51864 1 202 221 ASP . 51864 1 203 222 ALA . 51864 1 204 223 THR . 51864 1 205 224 VAL . 51864 1 206 225 ASN . 51864 1 207 226 GLN . 51864 1 208 227 VAL . 51864 1 209 228 LEU . 51864 1 210 229 ALA . 51864 1 211 230 SER . 51864 1 212 231 ARG . 51864 1 213 232 TYR . 51864 1 214 233 GLY . 51864 1 215 234 ILE . 51864 1 216 235 ARG . 51864 1 217 236 GLY . 51864 1 218 237 PHE . 51864 1 219 238 PRO . 51864 1 220 239 THR . 51864 1 221 240 ILE . 51864 1 222 241 LYS . 51864 1 223 242 ILE . 51864 1 224 243 PHE . 51864 1 225 244 GLN . 51864 1 226 245 LYS . 51864 1 227 246 GLY . 51864 1 228 247 GLU . 51864 1 229 248 SER . 51864 1 230 249 PRO . 51864 1 231 250 VAL . 51864 1 232 251 ASP . 51864 1 233 252 TYR . 51864 1 234 253 ASP . 51864 1 235 254 GLY . 51864 1 236 255 GLY . 51864 1 237 256 ARG . 51864 1 238 257 THR . 51864 1 239 258 ARG . 51864 1 240 259 SER . 51864 1 241 260 ASP . 51864 1 242 261 ILE . 51864 1 243 262 VAL . 51864 1 244 263 SER . 51864 1 245 264 ARG . 51864 1 246 265 ALA . 51864 1 247 266 LEU . 51864 1 248 267 ASP . 51864 1 249 268 LEU . 51864 1 250 269 PHE . 51864 1 251 270 SER . 51864 1 252 271 ASP . 51864 1 253 272 ASN . 51864 1 254 273 ALA . 51864 1 255 274 PRO . 51864 1 256 275 PRO . 51864 1 257 276 PRO . 51864 1 258 277 GLU . 51864 1 259 278 LEU . 51864 1 260 279 LEU . 51864 1 261 280 GLU . 51864 1 262 281 ILE . 51864 1 263 282 ILE . 51864 1 264 283 ASN . 51864 1 265 284 GLU . 51864 1 266 285 ASP . 51864 1 267 286 ILE . 51864 1 268 287 ALA . 51864 1 269 288 LYS . 51864 1 270 289 ARG . 51864 1 271 290 THR . 51864 1 272 291 CYS . 51864 1 273 292 GLU . 51864 1 274 293 GLU . 51864 1 275 294 HIS . 51864 1 276 295 GLN . 51864 1 277 296 LEU . 51864 1 278 297 CYS . 51864 1 279 298 VAL . 51864 1 280 299 VAL . 51864 1 281 300 ALA . 51864 1 282 301 VAL . 51864 1 283 302 LEU . 51864 1 284 303 PRO . 51864 1 285 304 HIS . 51864 1 286 305 ILE . 51864 1 287 306 LEU . 51864 1 288 307 ASP . 51864 1 289 308 THR . 51864 1 290 309 GLY . 51864 1 291 310 ALA . 51864 1 292 311 ALA . 51864 1 293 312 GLY . 51864 1 294 313 ARG . 51864 1 295 314 ASN . 51864 1 296 315 SER . 51864 1 297 316 TYR . 51864 1 298 317 LEU . 51864 1 299 318 GLU . 51864 1 300 319 VAL . 51864 1 301 320 LEU . 51864 1 302 321 LEU . 51864 1 303 322 LYS . 51864 1 304 323 LEU . 51864 1 305 324 ALA . 51864 1 306 325 ASP . 51864 1 307 326 LYS . 51864 1 308 327 TYR . 51864 1 309 328 LYS . 51864 1 310 329 LYS . 51864 1 311 330 LYS . 51864 1 312 331 MET . 51864 1 313 332 TRP . 51864 1 314 333 GLY . 51864 1 315 334 TRP . 51864 1 316 335 LEU . 51864 1 317 336 TRP . 51864 1 318 337 THR . 51864 1 319 338 GLU . 51864 1 320 339 ALA . 51864 1 321 340 GLY . 51864 1 322 341 ALA . 51864 1 323 342 GLN . 51864 1 324 343 SER . 51864 1 325 344 GLU . 51864 1 326 345 LEU . 51864 1 327 346 GLU . 51864 1 328 347 THR . 51864 1 329 348 ALA . 51864 1 330 349 LEU . 51864 1 331 350 GLY . 51864 1 332 351 ILE . 51864 1 333 352 GLY . 51864 1 334 353 GLY . 51864 1 335 354 PHE . 51864 1 336 355 GLY . 51864 1 337 356 TYR . 51864 1 338 357 PRO . 51864 1 339 358 ALA . 51864 1 340 359 MET . 51864 1 341 360 ALA . 51864 1 342 361 ALA . 51864 1 343 362 ILE . 51864 1 344 363 ASN . 51864 1 345 364 ALA . 51864 1 346 365 ARG . 51864 1 347 366 LYS . 51864 1 348 367 MET . 51864 1 349 368 LYS . 51864 1 350 369 PHE . 51864 1 351 370 ALA . 51864 1 352 371 LEU . 51864 1 353 372 LEU . 51864 1 354 373 LYS . 51864 1 355 374 GLY . 51864 1 356 375 SER . 51864 1 357 376 PHE . 51864 1 358 377 SER . 51864 1 359 378 GLU . 51864 1 360 379 GLN . 51864 1 361 380 GLY . 51864 1 362 381 ILE . 51864 1 363 382 ASN . 51864 1 364 383 GLU . 51864 1 365 384 PHE . 51864 1 366 385 LEU . 51864 1 367 386 ARG . 51864 1 368 387 GLU . 51864 1 369 388 LEU . 51864 1 370 389 SER . 51864 1 371 390 PHE . 51864 1 372 391 GLY . 51864 1 373 392 ARG . 51864 1 374 393 GLY . 51864 1 375 394 SER . 51864 1 376 395 THR . 51864 1 377 396 ALA . 51864 1 378 397 PRO . 51864 1 379 398 VAL . 51864 1 380 399 GLY . 51864 1 381 400 GLY . 51864 1 382 401 GLY . 51864 1 383 402 ALA . 51864 1 384 403 PHE . 51864 1 385 404 PRO . 51864 1 386 405 THR . 51864 1 387 406 ILE . 51864 1 388 407 VAL . 51864 1 389 408 GLU . 51864 1 390 409 ARG . 51864 1 391 410 GLU . 51864 1 392 411 PRO . 51864 1 393 412 TRP . 51864 1 394 413 ASP . 51864 1 395 414 GLY . 51864 1 396 415 ARG . 51864 1 397 416 ASP . 51864 1 398 417 GLY . 51864 1 399 418 GLU . 51864 1 400 419 LEU . 51864 1 401 420 PRO . 51864 1 402 421 VAL . 51864 1 403 422 GLU . 51864 1 404 423 ASP . 51864 1 405 424 ASP . 51864 1 406 425 ILE . 51864 1 407 426 ASP . 51864 1 408 427 LEU . 51864 1 409 428 SER . 51864 1 410 429 ASP . 51864 1 411 430 VAL . 51864 1 412 431 GLU . 51864 1 413 432 LEU . 51864 1 414 433 ASP . 51864 1 415 434 ASP . 51864 1 416 435 LEU . 51864 1 417 436 GLY . 51864 1 418 437 LYS . 51864 1 419 438 ASP . 51864 1 420 439 GLU . 51864 1 421 440 LEU . 51864 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 . LEU 1 1 51864 1 . TYR 2 2 51864 1 . SER 3 3 51864 1 . SER 4 4 51864 1 . SER 5 5 51864 1 . ASP 6 6 51864 1 . ASP 7 7 51864 1 . VAL 8 8 51864 1 . ILE 9 9 51864 1 . GLU 10 10 51864 1 . LEU 11 11 51864 1 . THR 12 12 51864 1 . PRO 13 13 51864 1 . SER 14 14 51864 1 . ASN 15 15 51864 1 . PHE 16 16 51864 1 . ASN 17 17 51864 1 . ARG 18 18 51864 1 . GLU 19 19 51864 1 . VAL 20 20 51864 1 . ILE 21 21 51864 1 . GLN 22 22 51864 1 . SER 23 23 51864 1 . ASP 24 24 51864 1 . SER 25 25 51864 1 . LEU 26 26 51864 1 . TRP 27 27 51864 1 . LEU 28 28 51864 1 . VAL 29 29 51864 1 . GLU 30 30 51864 1 . PHE 31 31 51864 1 . TYR 32 32 51864 1 . ALA 33 33 51864 1 . PRO 34 34 51864 1 . TRP 35 35 51864 1 . CYS 36 36 51864 1 . GLY 37 37 51864 1 . HIS 38 38 51864 1 . CYS 39 39 51864 1 . GLN 40 40 51864 1 . ARG 41 41 51864 1 . LEU 42 42 51864 1 . THR 43 43 51864 1 . PRO 44 44 51864 1 . GLU 45 45 51864 1 . TRP 46 46 51864 1 . LYS 47 47 51864 1 . LYS 48 48 51864 1 . ALA 49 49 51864 1 . ALA 50 50 51864 1 . THR 51 51 51864 1 . ALA 52 52 51864 1 . LEU 53 53 51864 1 . LYS 54 54 51864 1 . ASP 55 55 51864 1 . VAL 56 56 51864 1 . VAL 57 57 51864 1 . LYS 58 58 51864 1 . VAL 59 59 51864 1 . GLY 60 60 51864 1 . ALA 61 61 51864 1 . VAL 62 62 51864 1 . ASP 63 63 51864 1 . ALA 64 64 51864 1 . ASP 65 65 51864 1 . LYS 66 66 51864 1 . HIS 67 67 51864 1 . HIS 68 68 51864 1 . SER 69 69 51864 1 . LEU 70 70 51864 1 . GLY 71 71 51864 1 . GLY 72 72 51864 1 . GLN 73 73 51864 1 . TYR 74 74 51864 1 . GLY 75 75 51864 1 . VAL 76 76 51864 1 . GLN 77 77 51864 1 . GLY 78 78 51864 1 . PHE 79 79 51864 1 . PRO 80 80 51864 1 . THR 81 81 51864 1 . ILE 82 82 51864 1 . LYS 83 83 51864 1 . ILE 84 84 51864 1 . PHE 85 85 51864 1 . GLY 86 86 51864 1 . SER 87 87 51864 1 . ASN 88 88 51864 1 . LYS 89 89 51864 1 . ASN 90 90 51864 1 . ARG 91 91 51864 1 . PRO 92 92 51864 1 . GLU 93 93 51864 1 . ASP 94 94 51864 1 . TYR 95 95 51864 1 . GLN 96 96 51864 1 . GLY 97 97 51864 1 . GLY 98 98 51864 1 . ARG 99 99 51864 1 . THR 100 100 51864 1 . GLY 101 101 51864 1 . GLU 102 102 51864 1 . ALA 103 103 51864 1 . ILE 104 104 51864 1 . VAL 105 105 51864 1 . ASP 106 106 51864 1 . ALA 107 107 51864 1 . ALA 108 108 51864 1 . LEU 109 109 51864 1 . SER 110 110 51864 1 . ALA 111 111 51864 1 . LEU 112 112 51864 1 . ARG 113 113 51864 1 . GLN 114 114 51864 1 . LEU 115 115 51864 1 . VAL 116 116 51864 1 . LYS 117 117 51864 1 . ASP 118 118 51864 1 . ARG 119 119 51864 1 . LEU 120 120 51864 1 . GLY 121 121 51864 1 . GLY 122 122 51864 1 . ARG 123 123 51864 1 . SER 124 124 51864 1 . GLY 125 125 51864 1 . GLY 126 126 51864 1 . TYR 127 127 51864 1 . SER 128 128 51864 1 . SER 129 129 51864 1 . GLY 130 130 51864 1 . LYS 131 131 51864 1 . GLN 132 132 51864 1 . GLY 133 133 51864 1 . ARG 134 134 51864 1 . SER 135 135 51864 1 . ASP 136 136 51864 1 . SER 137 137 51864 1 . SER 138 138 51864 1 . SER 139 139 51864 1 . LYS 140 140 51864 1 . LYS 141 141 51864 1 . ASP 142 142 51864 1 . VAL 143 143 51864 1 . ILE 144 144 51864 1 . GLU 145 145 51864 1 . LEU 146 146 51864 1 . THR 147 147 51864 1 . ASP 148 148 51864 1 . ASP 149 149 51864 1 . SER 150 150 51864 1 . PHE 151 151 51864 1 . ASP 152 152 51864 1 . LYS 153 153 51864 1 . ASN 154 154 51864 1 . VAL 155 155 51864 1 . LEU 156 156 51864 1 . ASP 157 157 51864 1 . SER 158 158 51864 1 . GLU 159 159 51864 1 . ASP 160 160 51864 1 . VAL 161 161 51864 1 . TRP 162 162 51864 1 . MET 163 163 51864 1 . VAL 164 164 51864 1 . GLU 165 165 51864 1 . PHE 166 166 51864 1 . TYR 167 167 51864 1 . ALA 168 168 51864 1 . PRO 169 169 51864 1 . TRP 170 170 51864 1 . CYS 171 171 51864 1 . GLY 172 172 51864 1 . HIS 173 173 51864 1 . CYS 174 174 51864 1 . LYS 175 175 51864 1 . ASN 176 176 51864 1 . LEU 177 177 51864 1 . GLU 178 178 51864 1 . PRO 179 179 51864 1 . GLU 180 180 51864 1 . TRP 181 181 51864 1 . ALA 182 182 51864 1 . ALA 183 183 51864 1 . ALA 184 184 51864 1 . ALA 185 185 51864 1 . SER 186 186 51864 1 . GLU 187 187 51864 1 . VAL 188 188 51864 1 . LYS 189 189 51864 1 . GLU 190 190 51864 1 . GLN 191 191 51864 1 . THR 192 192 51864 1 . LYS 193 193 51864 1 . GLY 194 194 51864 1 . LYS 195 195 51864 1 . VAL 196 196 51864 1 . LYS 197 197 51864 1 . LEU 198 198 51864 1 . ALA 199 199 51864 1 . ALA 200 200 51864 1 . VAL 201 201 51864 1 . ASP 202 202 51864 1 . ALA 203 203 51864 1 . THR 204 204 51864 1 . VAL 205 205 51864 1 . ASN 206 206 51864 1 . GLN 207 207 51864 1 . VAL 208 208 51864 1 . LEU 209 209 51864 1 . ALA 210 210 51864 1 . SER 211 211 51864 1 . ARG 212 212 51864 1 . TYR 213 213 51864 1 . GLY 214 214 51864 1 . ILE 215 215 51864 1 . ARG 216 216 51864 1 . GLY 217 217 51864 1 . PHE 218 218 51864 1 . PRO 219 219 51864 1 . THR 220 220 51864 1 . ILE 221 221 51864 1 . LYS 222 222 51864 1 . ILE 223 223 51864 1 . PHE 224 224 51864 1 . GLN 225 225 51864 1 . LYS 226 226 51864 1 . GLY 227 227 51864 1 . GLU 228 228 51864 1 . SER 229 229 51864 1 . PRO 230 230 51864 1 . VAL 231 231 51864 1 . ASP 232 232 51864 1 . TYR 233 233 51864 1 . ASP 234 234 51864 1 . GLY 235 235 51864 1 . GLY 236 236 51864 1 . ARG 237 237 51864 1 . THR 238 238 51864 1 . ARG 239 239 51864 1 . SER 240 240 51864 1 . ASP 241 241 51864 1 . ILE 242 242 51864 1 . VAL 243 243 51864 1 . SER 244 244 51864 1 . ARG 245 245 51864 1 . ALA 246 246 51864 1 . LEU 247 247 51864 1 . ASP 248 248 51864 1 . LEU 249 249 51864 1 . PHE 250 250 51864 1 . SER 251 251 51864 1 . ASP 252 252 51864 1 . ASN 253 253 51864 1 . ALA 254 254 51864 1 . PRO 255 255 51864 1 . PRO 256 256 51864 1 . PRO 257 257 51864 1 . GLU 258 258 51864 1 . LEU 259 259 51864 1 . LEU 260 260 51864 1 . GLU 261 261 51864 1 . ILE 262 262 51864 1 . ILE 263 263 51864 1 . ASN 264 264 51864 1 . GLU 265 265 51864 1 . ASP 266 266 51864 1 . ILE 267 267 51864 1 . ALA 268 268 51864 1 . LYS 269 269 51864 1 . ARG 270 270 51864 1 . THR 271 271 51864 1 . CYS 272 272 51864 1 . GLU 273 273 51864 1 . GLU 274 274 51864 1 . HIS 275 275 51864 1 . GLN 276 276 51864 1 . LEU 277 277 51864 1 . CYS 278 278 51864 1 . VAL 279 279 51864 1 . VAL 280 280 51864 1 . ALA 281 281 51864 1 . VAL 282 282 51864 1 . LEU 283 283 51864 1 . PRO 284 284 51864 1 . HIS 285 285 51864 1 . ILE 286 286 51864 1 . LEU 287 287 51864 1 . ASP 288 288 51864 1 . THR 289 289 51864 1 . GLY 290 290 51864 1 . ALA 291 291 51864 1 . ALA 292 292 51864 1 . GLY 293 293 51864 1 . ARG 294 294 51864 1 . ASN 295 295 51864 1 . SER 296 296 51864 1 . TYR 297 297 51864 1 . LEU 298 298 51864 1 . GLU 299 299 51864 1 . VAL 300 300 51864 1 . LEU 301 301 51864 1 . LEU 302 302 51864 1 . LYS 303 303 51864 1 . LEU 304 304 51864 1 . ALA 305 305 51864 1 . ASP 306 306 51864 1 . LYS 307 307 51864 1 . TYR 308 308 51864 1 . LYS 309 309 51864 1 . LYS 310 310 51864 1 . LYS 311 311 51864 1 . MET 312 312 51864 1 . TRP 313 313 51864 1 . GLY 314 314 51864 1 . TRP 315 315 51864 1 . LEU 316 316 51864 1 . TRP 317 317 51864 1 . THR 318 318 51864 1 . GLU 319 319 51864 1 . ALA 320 320 51864 1 . GLY 321 321 51864 1 . ALA 322 322 51864 1 . GLN 323 323 51864 1 . SER 324 324 51864 1 . GLU 325 325 51864 1 . LEU 326 326 51864 1 . GLU 327 327 51864 1 . THR 328 328 51864 1 . ALA 329 329 51864 1 . LEU 330 330 51864 1 . GLY 331 331 51864 1 . ILE 332 332 51864 1 . GLY 333 333 51864 1 . GLY 334 334 51864 1 . PHE 335 335 51864 1 . GLY 336 336 51864 1 . TYR 337 337 51864 1 . PRO 338 338 51864 1 . ALA 339 339 51864 1 . MET 340 340 51864 1 . ALA 341 341 51864 1 . ALA 342 342 51864 1 . ILE 343 343 51864 1 . ASN 344 344 51864 1 . ALA 345 345 51864 1 . ARG 346 346 51864 1 . LYS 347 347 51864 1 . MET 348 348 51864 1 . LYS 349 349 51864 1 . PHE 350 350 51864 1 . ALA 351 351 51864 1 . LEU 352 352 51864 1 . LEU 353 353 51864 1 . LYS 354 354 51864 1 . GLY 355 355 51864 1 . SER 356 356 51864 1 . PHE 357 357 51864 1 . SER 358 358 51864 1 . GLU 359 359 51864 1 . GLN 360 360 51864 1 . GLY 361 361 51864 1 . ILE 362 362 51864 1 . ASN 363 363 51864 1 . GLU 364 364 51864 1 . PHE 365 365 51864 1 . LEU 366 366 51864 1 . ARG 367 367 51864 1 . GLU 368 368 51864 1 . LEU 369 369 51864 1 . SER 370 370 51864 1 . PHE 371 371 51864 1 . GLY 372 372 51864 1 . ARG 373 373 51864 1 . GLY 374 374 51864 1 . SER 375 375 51864 1 . THR 376 376 51864 1 . ALA 377 377 51864 1 . PRO 378 378 51864 1 . VAL 379 379 51864 1 . GLY 380 380 51864 1 . GLY 381 381 51864 1 . GLY 382 382 51864 1 . ALA 383 383 51864 1 . PHE 384 384 51864 1 . PRO 385 385 51864 1 . THR 386 386 51864 1 . ILE 387 387 51864 1 . VAL 388 388 51864 1 . GLU 389 389 51864 1 . ARG 390 390 51864 1 . GLU 391 391 51864 1 . PRO 392 392 51864 1 . TRP 393 393 51864 1 . ASP 394 394 51864 1 . GLY 395 395 51864 1 . ARG 396 396 51864 1 . ASP 397 397 51864 1 . GLY 398 398 51864 1 . GLU 399 399 51864 1 . LEU 400 400 51864 1 . PRO 401 401 51864 1 . VAL 402 402 51864 1 . GLU 403 403 51864 1 . ASP 404 404 51864 1 . ASP 405 405 51864 1 . ILE 406 406 51864 1 . ASP 407 407 51864 1 . LEU 408 408 51864 1 . SER 409 409 51864 1 . ASP 410 410 51864 1 . VAL 411 411 51864 1 . GLU 412 412 51864 1 . LEU 413 413 51864 1 . ASP 414 414 51864 1 . ASP 415 415 51864 1 . LEU 416 416 51864 1 . GLY 417 417 51864 1 . LYS 418 418 51864 1 . ASP 419 419 51864 1 . GLU 420 420 51864 1 . LEU 421 421 51864 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 51864 _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 . . . . . . . . . . . . . 51864 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 51864 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . p28a . . . 51864 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51864 _Sample.ID 1 _Sample.Name 'PDIA6 domain a0' _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 'PDIA6 domain a0' '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 1.6 . . mM . . . . 51864 1 2 D2O [U-2H] . . . . . . 5 . . % . . . . 51864 1 3 HEPES 'natural abundance' . . . . . . 25 . . mM . . . . 51864 1 4 KCl 'natural abundance' . . . . . . 150 . . mM . . . . 51864 1 5 MgCl2 'natural abundance' . . . . . . 10 . . mM . . . . 51864 1 6 DSS 'natural abundance' . . . . . . 1 . . mM . . . . 51864 1 7 TCEP 'natural abundance' . . . . . . 10 . . mM . . . . 51864 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 51864 _Sample.ID 2 _Sample.Name 'domain a' _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 'PDIA6 domain a' '[U-13C; U-15N; U-1H]' . . 1 $entity_1 . . 1.0 . . mM . . . . 51864 2 2 D2O [U-2H] . . . . . . 5 . . % . . . . 51864 2 3 HEPES 'natural abundance' . . . . . . 25 . . mM . . . . 51864 2 4 KCl 'natural abundance' . . . . . . 150 . . mM . . . . 51864 2 5 MgCl2 'natural abundance' . . . . . . 10 . . mM . . . . 51864 2 6 DSS 'natural abundance' . . . . . . 1 . . mM . . . . 51864 2 7 TCEP 'natural abundance' . . . . . . 10 . . mM . . . . 51864 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 51864 _Sample.ID 3 _Sample.Name 'PDIA6 domain a-b' _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 'PDIA6 domain a' '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 1.0 . . mM . . . . 51864 3 2 D2O [U-2H] . . . . . . 10 . . % . . . . 51864 3 3 HEPES 'natural abundance' . . . . . . 25 . . mM . . . . 51864 3 4 KCl 'natural abundance' . . . . . . 150 . . mM . . . . 51864 3 5 MgCl2 'natural abundance' . . . . . . 10 . . mM . . . . 51864 3 6 DSS 'natural abundance' . . . . . . 1 . . mM . . . . 51864 3 7 GSSG 'natural abundance' . . . . . . 10 . . mM . . . . 51864 3 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 51864 _Sample_condition_list.ID 1 _Sample_condition_list.Name '37 degC, Hepes 25 mM (7.5) KCl 150 mM MgCl2 10 mM TCEP 10 mM' _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' 160 . mM 51864 1 pH 7.5 . pH 51864 1 pressure 1 . atm 51864 1 temperature 310 . K 51864 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 51864 _Sample_condition_list.ID 2 _Sample_condition_list.Name '37 degC, Hepes 25 mM (7.5) KCl 150 mM MgCl2 10 mM GSSG 10 mM' _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' 160 . mM 51864 2 pH 7.5 . pH 51864 2 pressure 1 . atm 51864 2 temperature 310 . K 51864 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51864 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51864 1 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 51864 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Ascend 600 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51864 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Avance 800 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 51864 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name 'AscendII 700 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51864 _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 HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51864 1 2 '3D HNCA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51864 1 3 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51864 1 4 '2D 1H-15N HSQC' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51864 1 5 '4D APSY' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51864 1 6 '2D 1H-15N HSQC' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51864 1 7 '3D HNCA' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51864 1 8 '3D HNCACB' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51864 1 9 '3D HNCO' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51864 1 10 '3D HNCACO' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51864 1 11 '3D 1H-15N NOESY' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51864 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 51864 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _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 0.00 internal direct 1.000000000 . . . . . 51864 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 51864 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'PDIA6 domain a0' _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 HSQC' . . . 51864 1 2 '3D HNCA' . . . 51864 1 3 '3D HNCACB' . . . 51864 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51864 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 6 6 ASP H H 1 7.68395 . . 1 . . . . . 25 ASP H . 51864 1 2 . 1 . 1 6 6 ASP N N 15 121.86852 . . 1 . . . . . 25 ASP N . 51864 1 3 . 1 . 1 7 7 ASP H H 1 8.70754 . . 1 . . . . . 26 ASP H . 51864 1 4 . 1 . 1 7 7 ASP N N 15 117.20562 . . 1 . . . . . 26 ASP N . 51864 1 5 . 1 . 1 8 8 VAL H H 1 6.89335 . . 1 . . . . . 27 VAL H . 51864 1 6 . 1 . 1 8 8 VAL N N 15 120.47897 . . 1 . . . . . 27 VAL N . 51864 1 7 . 1 . 1 9 9 ILE H H 1 9.16219 . . 1 . . . . . 28 ILE H . 51864 1 8 . 1 . 1 9 9 ILE N N 15 131.11255 . . 1 . . . . . 28 ILE N . 51864 1 9 . 1 . 1 10 10 GLU H H 1 8.56569 . . 1 . . . . . 29 GLU H . 51864 1 10 . 1 . 1 10 10 GLU N N 15 129.9788 . . 1 . . . . . 29 GLU N . 51864 1 11 . 1 . 1 11 11 LEU H H 1 8.69381 . . 1 . . . . . 30 LEU H . 51864 1 12 . 1 . 1 11 11 LEU N N 15 130.27 . . 1 . . . . . 30 LEU N . 51864 1 13 . 1 . 1 12 12 THR H H 1 9.20007 . . 1 . . . . . 31 THR H . 51864 1 14 . 1 . 1 12 12 THR N N 15 113.39938 . . 1 . . . . . 31 THR N . 51864 1 15 . 1 . 1 15 15 ASN H H 1 7.6182 . . 1 . . . . . 34 ASN H . 51864 1 16 . 1 . 1 15 15 ASN N N 15 118.05143 . . 1 . . . . . 34 ASN N . 51864 1 17 . 1 . 1 16 16 PHE H H 1 8.14048 . . 1 . . . . . 35 PHE H . 51864 1 18 . 1 . 1 16 16 PHE N N 15 123.36584 . . 1 . . . . . 35 PHE N . 51864 1 19 . 1 . 1 18 18 ARG H H 1 7.87854 . . 1 . . . . . 37 ARG H . 51864 1 20 . 1 . 1 18 18 ARG N N 15 117.68497 . . 1 . . . . . 37 ARG N . 51864 1 21 . 1 . 1 19 19 GLU H H 1 7.90113 . . 1 . . . . . 38 GLU H . 51864 1 22 . 1 . 1 19 19 GLU N N 15 113.85967 . . 1 . . . . . 38 GLU N . 51864 1 23 . 1 . 1 20 20 VAL H H 1 7.14633 . . 1 . . . . . 39 VAL H . 51864 1 24 . 1 . 1 20 20 VAL N N 15 114.39254 . . 1 . . . . . 39 VAL N . 51864 1 25 . 1 . 1 23 23 SER H H 1 7.02116 . . 1 . . . . . 42 SER H . 51864 1 26 . 1 . 1 23 23 SER N N 15 113.21008 . . 1 . . . . . 42 SER N . 51864 1 27 . 1 . 1 25 25 SER H H 1 8.07569 . . 1 . . . . . 44 SER H . 51864 1 28 . 1 . 1 25 25 SER N N 15 115.84203 . . 1 . . . . . 44 SER N . 51864 1 29 . 1 . 1 26 26 LEU H H 1 8.88297 . . 1 . . . . . 45 LEU H . 51864 1 30 . 1 . 1 26 26 LEU N N 15 127.05301 . . 1 . . . . . 45 LEU N . 51864 1 31 . 1 . 1 27 27 TRP H H 1 8.40708 . . 1 . . . . . 46 TRP H . 51864 1 32 . 1 . 1 27 27 TRP N N 15 126.25612 . . 1 . . . . . 46 TRP N . 51864 1 33 . 1 . 1 29 29 VAL H H 1 9.40781 . . 1 . . . . . 48 VAL H . 51864 1 34 . 1 . 1 29 29 VAL N N 15 121.31771 . . 1 . . . . . 48 VAL N . 51864 1 35 . 1 . 1 30 30 GLU H H 1 8.10649 . . 1 . . . . . 49 GLU H . 51864 1 36 . 1 . 1 30 30 GLU N N 15 128.72354 . . 1 . . . . . 49 GLU N . 51864 1 37 . 1 . 1 31 31 PHE H H 1 9.91442 . . 1 . . . . . 50 PHE H . 51864 1 38 . 1 . 1 31 31 PHE N N 15 130.00478 . . 1 . . . . . 50 PHE N . 51864 1 39 . 1 . 1 32 32 TYR H H 1 9.17522 . . 1 . . . . . 51 TYR H . 51864 1 40 . 1 . 1 32 32 TYR N N 15 122.61924 . . 1 . . . . . 51 TYR N . 51864 1 41 . 1 . 1 33 33 ALA H H 1 7.10607 . . 1 . . . . . 52 ALA H . 51864 1 42 . 1 . 1 33 33 ALA N N 15 119.76007 . . 1 . . . . . 52 ALA N . 51864 1 43 . 1 . 1 36 36 CYS H H 1 6.56768 . . 1 . . . . . 55 CYS H . 51864 1 44 . 1 . 1 36 36 CYS N N 15 127.11214 . . 1 . . . . . 55 CYS N . 51864 1 45 . 1 . 1 38 38 HIS H H 1 9.18167 . . 1 . . . . . 57 HIS H . 51864 1 46 . 1 . 1 38 38 HIS N N 15 126.80196 . . 1 . . . . . 57 HIS N . 51864 1 47 . 1 . 1 40 40 GLN H H 1 8.95837 . . 1 . . . . . 59 GLN H . 51864 1 48 . 1 . 1 40 40 GLN N N 15 123.04847 . . 1 . . . . . 59 GLN N . 51864 1 49 . 1 . 1 41 41 ARG H H 1 7.76471 . . 1 . . . . . 60 ARG H . 51864 1 50 . 1 . 1 41 41 ARG N N 15 119.02821 . . 1 . . . . . 60 ARG N . 51864 1 51 . 1 . 1 42 42 LEU H H 1 7.40247 . . 1 . . . . . 61 LEU H . 51864 1 52 . 1 . 1 42 42 LEU N N 15 118.84021 . . 1 . . . . . 61 LEU N . 51864 1 53 . 1 . 1 43 43 THR H H 1 7.44566 . . 1 . . . . . 62 THR H . 51864 1 54 . 1 . 1 43 43 THR N N 15 116.23904 . . 1 . . . . . 62 THR N . 51864 1 55 . 1 . 1 45 45 GLU H H 1 7.34696 . . 1 . . . . . 64 GLU H . 51864 1 56 . 1 . 1 45 45 GLU N N 15 116.99233 . . 1 . . . . . 64 GLU N . 51864 1 57 . 1 . 1 48 48 LYS H H 1 7.51577 . . 1 . . . . . 67 LYS H . 51864 1 58 . 1 . 1 48 48 LYS N N 15 118.97356 . . 1 . . . . . 67 LYS N . 51864 1 59 . 1 . 1 49 49 ALA H H 1 8.01054 . . 1 . . . . . 68 ALA H . 51864 1 60 . 1 . 1 49 49 ALA N N 15 121.80777 . . 1 . . . . . 68 ALA N . 51864 1 61 . 1 . 1 50 50 ALA H H 1 7.95435 . . 1 . . . . . 69 ALA H . 51864 1 62 . 1 . 1 50 50 ALA N N 15 118.89728 . . 1 . . . . . 69 ALA N . 51864 1 63 . 1 . 1 51 51 THR H H 1 8.12151 . . 1 . . . . . 70 THR H . 51864 1 64 . 1 . 1 51 51 THR N N 15 115.87824 . . 1 . . . . . 70 THR N . 51864 1 65 . 1 . 1 52 52 ALA H H 1 8.03337 . . 1 . . . . . 71 ALA H . 51864 1 66 . 1 . 1 52 52 ALA N N 15 124.44036 . . 1 . . . . . 71 ALA N . 51864 1 67 . 1 . 1 53 53 LEU H H 1 7.58716 . . 1 . . . . . 72 LEU H . 51864 1 68 . 1 . 1 53 53 LEU N N 15 113.40522 . . 1 . . . . . 72 LEU N . 51864 1 69 . 1 . 1 54 54 LYS H H 1 6.90748 . . 1 . . . . . 73 LYS H . 51864 1 70 . 1 . 1 54 54 LYS N N 15 124.45925 . . 1 . . . . . 73 LYS N . 51864 1 71 . 1 . 1 55 55 ASP H H 1 8.80459 . . 1 . . . . . 74 ASP H . 51864 1 72 . 1 . 1 55 55 ASP N N 15 121.06568 . . 1 . . . . . 74 ASP N . 51864 1 73 . 1 . 1 57 57 VAL H H 1 8.05265 . . 1 . . . . . 76 VAL H . 51864 1 74 . 1 . 1 57 57 VAL N N 15 117.97829 . . 1 . . . . . 76 VAL N . 51864 1 75 . 1 . 1 58 58 LYS H H 1 7.65121 . . 1 . . . . . 77 LYS H . 51864 1 76 . 1 . 1 58 58 LYS N N 15 127.46246 . . 1 . . . . . 77 LYS N . 51864 1 77 . 1 . 1 59 59 VAL H H 1 8.34366 . . 1 . . . . . 78 VAL H . 51864 1 78 . 1 . 1 59 59 VAL N N 15 124.37247 . . 1 . . . . . 78 VAL N . 51864 1 79 . 1 . 1 60 60 GLY H H 1 9.53507 . . 1 . . . . . 79 GLY H . 51864 1 80 . 1 . 1 60 60 GLY N N 15 112.12955 . . 1 . . . . . 79 GLY N . 51864 1 81 . 1 . 1 61 61 ALA H H 1 8.62922 . . 1 . . . . . 80 ALA H . 51864 1 82 . 1 . 1 61 61 ALA N N 15 123.87861 . . 1 . . . . . 80 ALA N . 51864 1 83 . 1 . 1 62 62 VAL H H 1 9.03438 . . 1 . . . . . 81 VAL H . 51864 1 84 . 1 . 1 62 62 VAL N N 15 121.5403 . . 1 . . . . . 81 VAL N . 51864 1 85 . 1 . 1 63 63 ASP H H 1 9.03606 . . 1 . . . . . 82 ASP H . 51864 1 86 . 1 . 1 63 63 ASP N N 15 128.23979 . . 1 . . . . . 82 ASP N . 51864 1 87 . 1 . 1 65 65 ASP H H 1 8.17046 . . 1 . . . . . 84 ASP H . 51864 1 88 . 1 . 1 65 65 ASP N N 15 121.01226 . . 1 . . . . . 84 ASP N . 51864 1 89 . 1 . 1 66 66 LYS H H 1 7.69818 . . 1 . . . . . 85 LYS H . 51864 1 90 . 1 . 1 66 66 LYS N N 15 120.30178 . . 1 . . . . . 85 LYS N . 51864 1 91 . 1 . 1 67 67 HIS H H 1 8.47236 . . 1 . . . . . 86 HIS H . 51864 1 92 . 1 . 1 67 67 HIS N N 15 119.46991 . . 1 . . . . . 86 HIS N . 51864 1 93 . 1 . 1 68 68 HIS H H 1 7.20192 . . 1 . . . . . 87 HIS H . 51864 1 94 . 1 . 1 68 68 HIS N N 15 121.00774 . . 1 . . . . . 87 HIS N . 51864 1 95 . 1 . 1 70 70 LEU H H 1 7.20256 . . 1 . . . . . 89 LEU H . 51864 1 96 . 1 . 1 70 70 LEU N N 15 124.87366 . . 1 . . . . . 89 LEU N . 51864 1 97 . 1 . 1 71 71 GLY H H 1 7.66861 . . 1 . . . . . 90 GLY H . 51864 1 98 . 1 . 1 71 71 GLY N N 15 103.33019 . . 1 . . . . . 90 GLY N . 51864 1 99 . 1 . 1 72 72 GLY H H 1 8.3834 . . 1 . . . . . 91 GLY H . 51864 1 100 . 1 . 1 72 72 GLY N N 15 109.33725 . . 1 . . . . . 91 GLY N . 51864 1 101 . 1 . 1 73 73 GLN H H 1 7.60773 . . 1 . . . . . 92 GLN H . 51864 1 102 . 1 . 1 73 73 GLN N N 15 122.32416 . . 1 . . . . . 92 GLN N . 51864 1 103 . 1 . 1 75 75 GLY H H 1 7.47602 . . 1 . . . . . 94 GLY H . 51864 1 104 . 1 . 1 75 75 GLY N N 15 108.78237 . . 1 . . . . . 94 GLY N . 51864 1 105 . 1 . 1 76 76 VAL H H 1 7.67423 . . 1 . . . . . 95 VAL H . 51864 1 106 . 1 . 1 76 76 VAL N N 15 120.30783 . . 1 . . . . . 95 VAL N . 51864 1 107 . 1 . 1 78 78 GLY H H 1 7.09466 . . 1 . . . . . 97 GLY H . 51864 1 108 . 1 . 1 78 78 GLY N N 15 108.08054 . . 1 . . . . . 97 GLY N . 51864 1 109 . 1 . 1 81 81 THR H H 1 8.70696 . . 1 . . . . . 100 THR H . 51864 1 110 . 1 . 1 81 81 THR N N 15 117.97737 . . 1 . . . . . 100 THR N . 51864 1 111 . 1 . 1 82 82 ILE H H 1 9.62857 . . 1 . . . . . 101 ILE H . 51864 1 112 . 1 . 1 82 82 ILE N N 15 131.16371 . . 1 . . . . . 101 ILE N . 51864 1 113 . 1 . 1 83 83 LYS H H 1 9.23989 . . 1 . . . . . 102 LYS H . 51864 1 114 . 1 . 1 83 83 LYS N N 15 125.67904 . . 1 . . . . . 102 LYS N . 51864 1 115 . 1 . 1 84 84 ILE H H 1 9.22999 . . 1 . . . . . 103 ILE H . 51864 1 116 . 1 . 1 84 84 ILE N N 15 122.21052 . . 1 . . . . . 103 ILE N . 51864 1 117 . 1 . 1 85 85 PHE H H 1 9.66982 . . 1 . . . . . 104 PHE H . 51864 1 118 . 1 . 1 85 85 PHE N N 15 129.04232 . . 1 . . . . . 104 PHE N . 51864 1 119 . 1 . 1 86 86 GLY H H 1 8.76126 . . 1 . . . . . 105 GLY H . 51864 1 120 . 1 . 1 86 86 GLY N N 15 113.51605 . . 1 . . . . . 105 GLY N . 51864 1 121 . 1 . 1 87 87 SER H H 1 9.12592 . . 1 . . . . . 106 SER H . 51864 1 122 . 1 . 1 87 87 SER N N 15 123.0959 . . 1 . . . . . 106 SER N . 51864 1 123 . 1 . 1 88 88 ASN H H 1 8.25582 . . 1 . . . . . 107 ASN H . 51864 1 124 . 1 . 1 88 88 ASN N N 15 117.98535 . . 1 . . . . . 107 ASN N . 51864 1 125 . 1 . 1 90 90 ASN H H 1 8.05724 . . 1 . . . . . 109 ASN H . 51864 1 126 . 1 . 1 90 90 ASN N N 15 112.5041 . . 1 . . . . . 109 ASN N . 51864 1 127 . 1 . 1 91 91 ARG H H 1 7.41441 . . 1 . . . . . 110 ARG H . 51864 1 128 . 1 . 1 91 91 ARG N N 15 119.9543 . . 1 . . . . . 110 ARG N . 51864 1 129 . 1 . 1 93 93 GLU H H 1 8.58975 . . 1 . . . . . 112 GLU H . 51864 1 130 . 1 . 1 93 93 GLU N N 15 120.80407 . . 1 . . . . . 112 GLU N . 51864 1 131 . 1 . 1 94 94 ASP H H 1 8.77636 . . 1 . . . . . 113 ASP H . 51864 1 132 . 1 . 1 94 94 ASP N N 15 123.35222 . . 1 . . . . . 113 ASP N . 51864 1 133 . 1 . 1 95 95 TYR H H 1 8.53698 . . 1 . . . . . 114 TYR H . 51864 1 134 . 1 . 1 95 95 TYR N N 15 123.87687 . . 1 . . . . . 114 TYR N . 51864 1 135 . 1 . 1 98 98 GLY H H 1 8.45336 . . 1 . . . . . 117 GLY H . 51864 1 136 . 1 . 1 98 98 GLY N N 15 105.18632 . . 1 . . . . . 117 GLY N . 51864 1 137 . 1 . 1 100 100 THR H H 1 7.15004 . . 1 . . . . . 119 THR H . 51864 1 138 . 1 . 1 100 100 THR N N 15 107.13187 . . 1 . . . . . 119 THR N . 51864 1 139 . 1 . 1 102 102 GLU H H 1 9.02304 . . 1 . . . . . 121 GLU H . 51864 1 140 . 1 . 1 102 102 GLU N N 15 119.39801 . . 1 . . . . . 121 GLU N . 51864 1 141 . 1 . 1 103 103 ALA H H 1 7.47747 . . 1 . . . . . 122 ALA H . 51864 1 142 . 1 . 1 103 103 ALA N N 15 122.99386 . . 1 . . . . . 122 ALA N . 51864 1 143 . 1 . 1 104 104 ILE H H 1 8.3766 . . 1 . . . . . 123 ILE H . 51864 1 144 . 1 . 1 104 104 ILE N N 15 121.89426 . . 1 . . . . . 123 ILE N . 51864 1 145 . 1 . 1 105 105 VAL H H 1 8.23772 . . 1 . . . . . 124 VAL H . 51864 1 146 . 1 . 1 105 105 VAL N N 15 119.20163 . . 1 . . . . . 124 VAL N . 51864 1 147 . 1 . 1 107 107 ALA H H 1 8.09513 . . 1 . . . . . 126 ALA H . 51864 1 148 . 1 . 1 107 107 ALA N N 15 123.4302 . . 1 . . . . . 126 ALA N . 51864 1 149 . 1 . 1 108 108 ALA H H 1 8.85617 . . 1 . . . . . 127 ALA H . 51864 1 150 . 1 . 1 108 108 ALA N N 15 123.06202 . . 1 . . . . . 127 ALA N . 51864 1 151 . 1 . 1 109 109 LEU H H 1 8.53197 . . 1 . . . . . 128 LEU H . 51864 1 152 . 1 . 1 109 109 LEU N N 15 117.67794 . . 1 . . . . . 128 LEU N . 51864 1 153 . 1 . 1 111 111 ALA H H 1 8.04247 . . 1 . . . . . 130 ALA H . 51864 1 154 . 1 . 1 111 111 ALA N N 15 125.60931 . . 1 . . . . . 130 ALA N . 51864 1 155 . 1 . 1 112 112 LEU H H 1 8.72104 . . 1 . . . . . 131 LEU H . 51864 1 156 . 1 . 1 112 112 LEU N N 15 122.98479 . . 1 . . . . . 131 LEU N . 51864 1 157 . 1 . 1 113 113 ARG H H 1 7.79586 . . 1 . . . . . 132 ARG H . 51864 1 158 . 1 . 1 113 113 ARG N N 15 119.19748 . . 1 . . . . . 132 ARG N . 51864 1 159 . 1 . 1 114 114 GLN H H 1 7.189 . . 1 . . . . . 133 GLN H . 51864 1 160 . 1 . 1 114 114 GLN N N 15 117.3182 . . 1 . . . . . 133 GLN N . 51864 1 161 . 1 . 1 115 115 LEU H H 1 7.75851 . . 1 . . . . . 134 LEU H . 51864 1 162 . 1 . 1 115 115 LEU N N 15 121.73754 . . 1 . . . . . 134 LEU N . 51864 1 163 . 1 . 1 116 116 VAL H H 1 8.44803 . . 1 . . . . . 135 VAL H . 51864 1 164 . 1 . 1 116 116 VAL N N 15 118.41432 . . 1 . . . . . 135 VAL N . 51864 1 165 . 1 . 1 117 117 LYS H H 1 8.29592 . . 1 . . . . . 136 LYS H . 51864 1 166 . 1 . 1 117 117 LYS N N 15 120.18191 . . 1 . . . . . 136 LYS N . 51864 1 167 . 1 . 1 118 118 ASP H H 1 8.4832 . . 1 . . . . . 137 ASP H . 51864 1 168 . 1 . 1 118 118 ASP N N 15 122.13181 . . 1 . . . . . 137 ASP N . 51864 1 169 . 1 . 1 119 119 ARG H H 1 7.81765 . . 1 . . . . . 138 ARG H . 51864 1 170 . 1 . 1 119 119 ARG N N 15 120.0571 . . 1 . . . . . 138 ARG N . 51864 1 171 . 1 . 1 120 120 LEU H H 1 7.92865 . . 1 . . . . . 139 LEU H . 51864 1 172 . 1 . 1 120 120 LEU N N 15 121.08596 . . 1 . . . . . 139 LEU N . 51864 1 173 . 1 . 1 121 121 GLY H H 1 7.89021 . . 1 . . . . . 140 GLY H . 51864 1 174 . 1 . 1 121 121 GLY N N 15 106.18354 . . 1 . . . . . 140 GLY N . 51864 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 51864 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'PDIA6 domain a' _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 4 '2D 1H-15N HSQC' . . . 51864 2 5 '4D APSY' . . . 51864 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51864 2 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 . 1 142 142 ASP H H 1 8.17272 . . 1 . . . . . 161 ASP H . 51864 2 2 . 1 . 1 142 142 ASP N N 15 118.27756 . . 1 . . . . . 161 ASP N . 51864 2 3 . 1 . 1 143 143 VAL H H 1 7.33094 . . 1 . . . . . 162 VAL H . 51864 2 4 . 1 . 1 143 143 VAL N N 15 121.18917 . . 1 . . . . . 162 VAL N . 51864 2 5 . 1 . 1 144 144 ILE H H 1 7.941 . . 1 . . . . . 163 ILE H . 51864 2 6 . 1 . 1 144 144 ILE N N 15 130.65401 . . 1 . . . . . 163 ILE N . 51864 2 7 . 1 . 1 145 145 GLU H H 1 8.65685 . . 1 . . . . . 164 GLU H . 51864 2 8 . 1 . 1 145 145 GLU N N 15 131.69333 . . 1 . . . . . 164 GLU N . 51864 2 9 . 1 . 1 146 146 LEU H H 1 8.65941 . . 1 . . . . . 165 LEU H . 51864 2 10 . 1 . 1 146 146 LEU N N 15 126.97832 . . 1 . . . . . 165 LEU N . 51864 2 11 . 1 . 1 147 147 THR H H 1 7.65899 . . 1 . . . . . 166 THR H . 51864 2 12 . 1 . 1 147 147 THR N N 15 109.03253 . . 1 . . . . . 166 THR N . 51864 2 13 . 1 . 1 148 148 ASP H H 1 8.88461 . . 1 . . . . . 167 ASP H . 51864 2 14 . 1 . 1 148 148 ASP N N 15 122.25185 . . 1 . . . . . 167 ASP N . 51864 2 15 . 1 . 1 150 150 SER H H 1 7.86063 . . 1 . . . . . 169 SER H . 51864 2 16 . 1 . 1 150 150 SER N N 15 114.82637 . . 1 . . . . . 169 SER N . 51864 2 17 . 1 . 1 151 151 PHE H H 1 8.54131 . . 1 . . . . . 170 PHE H . 51864 2 18 . 1 . 1 151 151 PHE N N 15 126.8438 . . 1 . . . . . 170 PHE N . 51864 2 19 . 1 . 1 152 152 ASP H H 1 8.9515 . . 1 . . . . . 171 ASP H . 51864 2 20 . 1 . 1 152 152 ASP N N 15 121.65392 . . 1 . . . . . 171 ASP N . 51864 2 21 . 1 . 1 153 153 LYS H H 1 8.05474 . . 1 . . . . . 172 LYS H . 51864 2 22 . 1 . 1 153 153 LYS N N 15 117.64904 . . 1 . . . . . 172 LYS N . 51864 2 23 . 1 . 1 154 154 ASN H H 1 6.97033 . . 1 . . . . . 173 ASN H . 51864 2 24 . 1 . 1 154 154 ASN N N 15 115.81436 . . 1 . . . . . 173 ASN N . 51864 2 25 . 1 . 1 155 155 VAL H H 1 7.56948 . . 1 . . . . . 174 VAL H . 51864 2 26 . 1 . 1 155 155 VAL N N 15 115.66882 . . 1 . . . . . 174 VAL N . 51864 2 27 . 1 . 1 156 156 LEU H H 1 6.84854 . . 1 . . . . . 175 LEU H . 51864 2 28 . 1 . 1 156 156 LEU N N 15 116.5734 . . 1 . . . . . 175 LEU N . 51864 2 29 . 1 . 1 157 157 ASP H H 1 7.9285 . . 1 . . . . . 176 ASP H . 51864 2 30 . 1 . 1 157 157 ASP N N 15 119.15318 . . 1 . . . . . 176 ASP N . 51864 2 31 . 1 . 1 158 158 SER H H 1 7.06581 . . 1 . . . . . 177 SER H . 51864 2 32 . 1 . 1 158 158 SER N N 15 113.03443 . . 1 . . . . . 177 SER N . 51864 2 33 . 1 . 1 159 159 GLU H H 1 8.71169 . . 1 . . . . . 178 GLU H . 51864 2 34 . 1 . 1 159 159 GLU N N 15 122.52836 . . 1 . . . . . 178 GLU N . 51864 2 35 . 1 . 1 160 160 ASP H H 1 8.25625 . . 1 . . . . . 179 ASP H . 51864 2 36 . 1 . 1 160 160 ASP N N 15 121.78548 . . 1 . . . . . 179 ASP N . 51864 2 37 . 1 . 1 161 161 VAL H H 1 8.20234 . . 1 . . . . . 180 VAL H . 51864 2 38 . 1 . 1 161 161 VAL N N 15 121.98334 . . 1 . . . . . 180 VAL N . 51864 2 39 . 1 . 1 162 162 TRP H H 1 8.79919 . . 1 . . . . . 181 TRP H . 51864 2 40 . 1 . 1 162 162 TRP N N 15 126.20653 . . 1 . . . . . 181 TRP N . 51864 2 41 . 1 . 1 163 163 MET H H 1 9.30954 . . 1 . . . . . 182 MET H . 51864 2 42 . 1 . 1 163 163 MET N N 15 123.71408 . . 1 . . . . . 182 MET N . 51864 2 43 . 1 . 1 164 164 VAL H H 1 9.75966 . . 1 . . . . . 183 VAL H . 51864 2 44 . 1 . 1 164 164 VAL N N 15 124.8 . . 1 . . . . . 183 VAL N . 51864 2 45 . 1 . 1 165 165 GLU H H 1 8.55564 . . 1 . . . . . 184 GLU H . 51864 2 46 . 1 . 1 165 165 GLU N N 15 129.21644 . . 1 . . . . . 184 GLU N . 51864 2 47 . 1 . 1 166 166 PHE H H 1 9.84346 . . 1 . . . . . 185 PHE H . 51864 2 48 . 1 . 1 166 166 PHE N N 15 130.20486 . . 1 . . . . . 185 PHE N . 51864 2 49 . 1 . 1 167 167 TYR H H 1 8.88623 . . 1 . . . . . 186 TYR H . 51864 2 50 . 1 . 1 167 167 TYR N N 15 121.64097 . . 1 . . . . . 186 TYR N . 51864 2 51 . 1 . 1 168 168 ALA H H 1 7.19706 . . 1 . . . . . 187 ALA H . 51864 2 52 . 1 . 1 168 168 ALA N N 15 120.83417 . . 1 . . . . . 187 ALA N . 51864 2 53 . 1 . 1 171 171 CYS H H 1 6.66762 . . 1 . . . . . 190 CYS H . 51864 2 54 . 1 . 1 171 171 CYS N N 15 127.23813 . . 1 . . . . . 190 CYS N . 51864 2 55 . 1 . 1 173 173 HIS H H 1 9.38617 . . 1 . . . . . 192 HIS H . 51864 2 56 . 1 . 1 173 173 HIS N N 15 127.5792 . . 1 . . . . . 192 HIS N . 51864 2 57 . 1 . 1 174 174 CYS H H 1 9.76688 . . 1 . . . . . 193 CYS H . 51864 2 58 . 1 . 1 174 174 CYS N N 15 129.23029 . . 1 . . . . . 193 CYS N . 51864 2 59 . 1 . 1 175 175 LYS H H 1 8.63331 . . 1 . . . . . 194 LYS H . 51864 2 60 . 1 . 1 175 175 LYS N N 15 124.53817 . . 1 . . . . . 194 LYS N . 51864 2 61 . 1 . 1 176 176 ASN H H 1 7.73253 . . 1 . . . . . 195 ASN H . 51864 2 62 . 1 . 1 176 176 ASN N N 15 118.00133 . . 1 . . . . . 195 ASN N . 51864 2 63 . 1 . 1 177 177 LEU H H 1 7.52208 . . 1 . . . . . 196 LEU H . 51864 2 64 . 1 . 1 177 177 LEU N N 15 119.31637 . . 1 . . . . . 196 LEU N . 51864 2 65 . 1 . 1 178 178 GLU H H 1 7.53054 . . 1 . . . . . 197 GLU H . 51864 2 66 . 1 . 1 178 178 GLU N N 15 121.4063 . . 1 . . . . . 197 GLU N . 51864 2 67 . 1 . 1 180 180 GLU H H 1 7.18263 . . 1 . . . . . 199 GLU H . 51864 2 68 . 1 . 1 180 180 GLU N N 15 118.55853 . . 1 . . . . . 199 GLU N . 51864 2 69 . 1 . 1 181 181 TRP H H 1 8.18114 . . 1 . . . . . 200 TRP H . 51864 2 70 . 1 . 1 181 181 TRP N N 15 123.3741 . . 1 . . . . . 200 TRP N . 51864 2 71 . 1 . 1 182 182 ALA H H 1 8.14718 . . 1 . . . . . 201 ALA H . 51864 2 72 . 1 . 1 182 182 ALA N N 15 118.80009 . . 1 . . . . . 201 ALA N . 51864 2 73 . 1 . 1 185 185 ALA H H 1 8.23275 . . 1 . . . . . 204 ALA H . 51864 2 74 . 1 . 1 185 185 ALA N N 15 120.57691 . . 1 . . . . . 204 ALA N . 51864 2 75 . 1 . 1 186 186 SER H H 1 7.42445 . . 1 . . . . . 205 SER H . 51864 2 76 . 1 . 1 186 186 SER N N 15 114.55617 . . 1 . . . . . 205 SER N . 51864 2 77 . 1 . 1 187 187 GLU H H 1 7.38931 . . 1 . . . . . 206 GLU H . 51864 2 78 . 1 . 1 187 187 GLU N N 15 124.02959 . . 1 . . . . . 206 GLU N . 51864 2 79 . 1 . 1 188 188 VAL H H 1 9.00201 . . 1 . . . . . 207 VAL H . 51864 2 80 . 1 . 1 188 188 VAL N N 15 119.76175 . . 1 . . . . . 207 VAL N . 51864 2 81 . 1 . 1 189 189 LYS H H 1 7.76172 . . 1 . . . . . 208 LYS H . 51864 2 82 . 1 . 1 189 189 LYS N N 15 124.83715 . . 1 . . . . . 208 LYS N . 51864 2 83 . 1 . 1 190 190 GLU H H 1 7.26094 . . 1 . . . . . 209 GLU H . 51864 2 84 . 1 . 1 190 190 GLU N N 15 118.45818 . . 1 . . . . . 209 GLU N . 51864 2 85 . 1 . 1 191 191 GLN H H 1 8.26309 . . 1 . . . . . 210 GLN H . 51864 2 86 . 1 . 1 191 191 GLN N N 15 115.64203 . . 1 . . . . . 210 GLN N . 51864 2 87 . 1 . 1 192 192 THR H H 1 7.9126 . . 1 . . . . . 211 THR H . 51864 2 88 . 1 . 1 192 192 THR N N 15 105.9647 . . 1 . . . . . 211 THR N . 51864 2 89 . 1 . 1 193 193 LYS H H 1 7.54556 . . 1 . . . . . 212 LYS H . 51864 2 90 . 1 . 1 193 193 LYS N N 15 120.24924 . . 1 . . . . . 212 LYS N . 51864 2 91 . 1 . 1 194 194 GLY H H 1 7.52609 . . 1 . . . . . 213 GLY H . 51864 2 92 . 1 . 1 194 194 GLY N N 15 103.96267 . . 1 . . . . . 213 GLY N . 51864 2 93 . 1 . 1 195 195 LYS H H 1 7.32783 . . 1 . . . . . 214 LYS H . 51864 2 94 . 1 . 1 195 195 LYS N N 15 120.19039 . . 1 . . . . . 214 LYS N . 51864 2 95 . 1 . 1 196 196 VAL H H 1 7.14203 . . 1 . . . . . 215 VAL H . 51864 2 96 . 1 . 1 196 196 VAL N N 15 116.90508 . . 1 . . . . . 215 VAL N . 51864 2 97 . 1 . 1 197 197 LYS H H 1 8.49955 . . 1 . . . . . 216 LYS H . 51864 2 98 . 1 . 1 197 197 LYS N N 15 125.19 . . 1 . . . . . 216 LYS N . 51864 2 99 . 1 . 1 198 198 LEU H H 1 7.47807 . . 1 . . . . . 217 LEU H . 51864 2 100 . 1 . 1 198 198 LEU N N 15 123.78027 . . 1 . . . . . 217 LEU N . 51864 2 101 . 1 . 1 199 199 ALA H H 1 9.28096 . . 1 . . . . . 218 ALA H . 51864 2 102 . 1 . 1 199 199 ALA N N 15 124.84474 . . 1 . . . . . 218 ALA N . 51864 2 103 . 1 . 1 200 200 ALA H H 1 8.99937 . . 1 . . . . . 219 ALA H . 51864 2 104 . 1 . 1 200 200 ALA N N 15 125.65049 . . 1 . . . . . 219 ALA N . 51864 2 105 . 1 . 1 201 201 VAL H H 1 8.74999 . . 1 . . . . . 220 VAL H . 51864 2 106 . 1 . 1 201 201 VAL N N 15 119.85787 . . 1 . . . . . 220 VAL N . 51864 2 107 . 1 . 1 202 202 ASP H H 1 8.96976 . . 1 . . . . . 221 ASP H . 51864 2 108 . 1 . 1 202 202 ASP N N 15 127.7965 . . 1 . . . . . 221 ASP N . 51864 2 109 . 1 . 1 203 203 ALA H H 1 9.03009 . . 1 . . . . . 222 ALA H . 51864 2 110 . 1 . 1 203 203 ALA N N 15 133.6801 . . 1 . . . . . 222 ALA N . 51864 2 111 . 1 . 1 204 204 THR H H 1 8.68884 . . 1 . . . . . 223 THR H . 51864 2 112 . 1 . 1 204 204 THR N N 15 110.00383 . . 1 . . . . . 223 THR N . 51864 2 113 . 1 . 1 205 205 VAL H H 1 6.44164 . . 1 . . . . . 224 VAL H . 51864 2 114 . 1 . 1 205 205 VAL N N 15 117.7825 . . 1 . . . . . 224 VAL N . 51864 2 115 . 1 . 1 206 206 ASN H H 1 7.32885 . . 1 . . . . . 225 ASN H . 51864 2 116 . 1 . 1 206 206 ASN N N 15 122.65237 . . 1 . . . . . 225 ASN N . 51864 2 117 . 1 . 1 207 207 GLN H H 1 7.64927 . . 1 . . . . . 226 GLN H . 51864 2 118 . 1 . 1 207 207 GLN N N 15 119.66911 . . 1 . . . . . 226 GLN N . 51864 2 119 . 1 . 1 208 208 VAL H H 1 9.62904 . . 1 . . . . . 227 VAL H . 51864 2 120 . 1 . 1 208 208 VAL N N 15 126.24824 . . 1 . . . . . 227 VAL N . 51864 2 121 . 1 . 1 210 210 ALA H H 1 7.9955 . . 1 . . . . . 229 ALA H . 51864 2 122 . 1 . 1 210 210 ALA N N 15 119.47 . . 1 . . . . . 229 ALA N . 51864 2 123 . 1 . 1 211 211 SER H H 1 7.788 . . 1 . . . . . 230 SER H . 51864 2 124 . 1 . 1 211 211 SER N N 15 111.80884 . . 1 . . . . . 230 SER N . 51864 2 125 . 1 . 1 212 212 ARG H H 1 8.39769 . . 1 . . . . . 231 ARG H . 51864 2 126 . 1 . 1 212 212 ARG N N 15 124.83129 . . 1 . . . . . 231 ARG N . 51864 2 127 . 1 . 1 213 213 TYR H H 1 7.40596 . . 1 . . . . . 232 TYR H . 51864 2 128 . 1 . 1 213 213 TYR N N 15 112.10691 . . 1 . . . . . 232 TYR N . 51864 2 129 . 1 . 1 214 214 GLY H H 1 7.29678 . . 1 . . . . . 233 GLY H . 51864 2 130 . 1 . 1 214 214 GLY N N 15 110.4583 . . 1 . . . . . 233 GLY N . 51864 2 131 . 1 . 1 215 215 ILE H H 1 8.12816 . . 1 . . . . . 234 ILE H . 51864 2 132 . 1 . 1 215 215 ILE N N 15 118.8473 . . 1 . . . . . 234 ILE N . 51864 2 133 . 1 . 1 216 216 ARG H H 1 8.47878 . . 1 . . . . . 235 ARG H . 51864 2 134 . 1 . 1 216 216 ARG N N 15 105.54217 . . 1 . . . . . 235 ARG N . 51864 2 135 . 1 . 1 217 217 GLY H H 1 7.08573 . . 1 . . . . . 236 GLY H . 51864 2 136 . 1 . 1 217 217 GLY N N 15 108.23295 . . 1 . . . . . 236 GLY N . 51864 2 137 . 1 . 1 218 218 PHE H H 1 8.37187 . . 1 . . . . . 237 PHE H . 51864 2 138 . 1 . 1 218 218 PHE N N 15 117.67283 . . 1 . . . . . 237 PHE N . 51864 2 139 . 1 . 1 220 220 THR H H 1 8.62452 . . 1 . . . . . 239 THR H . 51864 2 140 . 1 . 1 220 220 THR N N 15 117.91699 . . 1 . . . . . 239 THR N . 51864 2 141 . 1 . 1 221 221 ILE H H 1 9.50291 . . 1 . . . . . 240 ILE H . 51864 2 142 . 1 . 1 221 221 ILE N N 15 131.01041 . . 1 . . . . . 240 ILE N . 51864 2 143 . 1 . 1 222 222 LYS H H 1 9.09968 . . 1 . . . . . 241 LYS H . 51864 2 144 . 1 . 1 222 222 LYS N N 15 126.49145 . . 1 . . . . . 241 LYS N . 51864 2 145 . 1 . 1 223 223 ILE H H 1 9.30991 . . 1 . . . . . 242 ILE H . 51864 2 146 . 1 . 1 223 223 ILE N N 15 122.69983 . . 1 . . . . . 242 ILE N . 51864 2 147 . 1 . 1 224 224 PHE H H 1 9.8112 . . 1 . . . . . 243 PHE H . 51864 2 148 . 1 . 1 224 224 PHE N N 15 129.94899 . . 1 . . . . . 243 PHE N . 51864 2 149 . 1 . 1 225 225 GLN H H 1 8.288 . . 1 . . . . . 244 GLN H . 51864 2 150 . 1 . 1 225 225 GLN N N 15 122.17 . . 1 . . . . . 244 GLN N . 51864 2 151 . 1 . 1 226 226 LYS H H 1 8.9377 . . 1 . . . . . 245 LYS H . 51864 2 152 . 1 . 1 226 226 LYS N N 15 126.11624 . . 1 . . . . . 245 LYS N . 51864 2 153 . 1 . 1 227 227 GLY H H 1 8.99239 . . 1 . . . . . 246 GLY H . 51864 2 154 . 1 . 1 227 227 GLY N N 15 114.41123 . . 1 . . . . . 246 GLY N . 51864 2 155 . 1 . 1 228 228 GLU H H 1 7.93526 . . 1 . . . . . 247 GLU H . 51864 2 156 . 1 . 1 228 228 GLU N N 15 119.32495 . . 1 . . . . . 247 GLU N . 51864 2 157 . 1 . 1 229 229 SER H H 1 8.68645 . . 1 . . . . . 248 SER H . 51864 2 158 . 1 . 1 229 229 SER N N 15 119.73502 . . 1 . . . . . 248 SER N . 51864 2 159 . 1 . 1 231 231 VAL H H 1 8.01574 . . 1 . . . . . 250 VAL H . 51864 2 160 . 1 . 1 231 231 VAL N N 15 120.36353 . . 1 . . . . . 250 VAL N . 51864 2 161 . 1 . 1 232 232 ASP H H 1 8.60601 . . 1 . . . . . 251 ASP H . 51864 2 162 . 1 . 1 232 232 ASP N N 15 125.55121 . . 1 . . . . . 251 ASP N . 51864 2 163 . 1 . 1 233 233 TYR H H 1 8.7064 . . 1 . . . . . 252 TYR H . 51864 2 164 . 1 . 1 233 233 TYR N N 15 123.77872 . . 1 . . . . . 252 TYR N . 51864 2 165 . 1 . 1 238 238 THR H H 1 7.57134 . . 1 . . . . . 257 THR H . 51864 2 166 . 1 . 1 238 238 THR N N 15 108.07331 . . 1 . . . . . 257 THR N . 51864 2 167 . 1 . 1 239 239 ARG H H 1 9.96615 . . 1 . . . . . 258 ARG H . 51864 2 168 . 1 . 1 239 239 ARG N N 15 123.45425 . . 1 . . . . . 258 ARG N . 51864 2 169 . 1 . 1 240 240 SER H H 1 8.195 . . 1 . . . . . 259 SER H . 51864 2 170 . 1 . 1 240 240 SER N N 15 113.06053 . . 1 . . . . . 259 SER N . 51864 2 171 . 1 . 1 241 241 ASP H H 1 7.4035 . . 1 . . . . . 260 ASP H . 51864 2 172 . 1 . 1 241 241 ASP N N 15 123.11933 . . 1 . . . . . 260 ASP N . 51864 2 173 . 1 . 1 242 242 ILE H H 1 7.95617 . . 1 . . . . . 261 ILE H . 51864 2 174 . 1 . 1 242 242 ILE N N 15 122.77795 . . 1 . . . . . 261 ILE N . 51864 2 175 . 1 . 1 243 243 VAL H H 1 8.3606 . . 1 . . . . . 262 VAL H . 51864 2 176 . 1 . 1 243 243 VAL N N 15 119.2092 . . 1 . . . . . 262 VAL N . 51864 2 177 . 1 . 1 244 244 SER H H 1 7.74191 . . 1 . . . . . 263 SER H . 51864 2 178 . 1 . 1 244 244 SER N N 15 113.34464 . . 1 . . . . . 263 SER N . 51864 2 179 . 1 . 1 245 245 ARG H H 1 7.7307 . . 1 . . . . . 264 ARG H . 51864 2 180 . 1 . 1 245 245 ARG N N 15 121.24941 . . 1 . . . . . 264 ARG N . 51864 2 181 . 1 . 1 246 246 ALA H H 1 8.36544 . . 1 . . . . . 265 ALA H . 51864 2 182 . 1 . 1 246 246 ALA N N 15 122.6687 . . 1 . . . . . 265 ALA N . 51864 2 183 . 1 . 1 247 247 LEU H H 1 8.4513 . . 1 . . . . . 266 LEU H . 51864 2 184 . 1 . 1 247 247 LEU N N 15 117.40965 . . 1 . . . . . 266 LEU N . 51864 2 185 . 1 . 1 248 248 ASP H H 1 7.7947 . . 1 . . . . . 267 ASP H . 51864 2 186 . 1 . 1 248 248 ASP N N 15 123.25597 . . 1 . . . . . 267 ASP N . 51864 2 187 . 1 . 1 249 249 LEU H H 1 7.91483 . . 1 . . . . . 268 LEU H . 51864 2 188 . 1 . 1 249 249 LEU N N 15 120.73461 . . 1 . . . . . 268 LEU N . 51864 2 189 . 1 . 1 250 250 PHE H H 1 8.07901 . . 1 . . . . . 269 PHE H . 51864 2 190 . 1 . 1 250 250 PHE N N 15 120.4393 . . 1 . . . . . 269 PHE N . 51864 2 191 . 1 . 1 251 251 SER H H 1 7.92843 . . 1 . . . . . 270 SER H . 51864 2 192 . 1 . 1 251 251 SER N N 15 116.3937 . . 1 . . . . . 270 SER N . 51864 2 193 . 1 . 1 252 252 ASP H H 1 7.79605 . . 1 . . . . . 271 ASP H . 51864 2 194 . 1 . 1 252 252 ASP N N 15 121.99035 . . 1 . . . . . 271 ASP N . 51864 2 195 . 1 . 1 254 254 ALA H H 1 7.74249 . . 1 . . . . . 273 ALA H . 51864 2 196 . 1 . 1 254 254 ALA N N 15 126.3885 . . 1 . . . . . 273 ALA N . 51864 2 stop_ save_ save_assigned_chemical_shifts_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3 _Assigned_chem_shift_list.Entry_ID 51864 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Name 'PDIA6 domain a-b' _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 6 '2D 1H-15N HSQC' . . . 51864 3 7 '3D HNCA' . . . 51864 3 8 '3D HNCACB' . . . 51864 3 9 '3D HNCO' . . . 51864 3 10 '3D HNCACO' . . . 51864 3 11 '3D 1H-15N NOESY' . . . 51864 3 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51864 3 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 . 1 142 142 ASP H H 1 8.13676 . . 1 . . . . . 161 ASP H . 51864 3 2 . 1 . 1 142 142 ASP N N 15 118.2629 . . 1 . . . . . 161 ASP N . 51864 3 3 . 1 . 1 143 143 VAL H H 1 7.36041 . . 1 . . . . . 162 VAL H . 51864 3 4 . 1 . 1 143 143 VAL N N 15 120.7188 . . 1 . . . . . 162 VAL N . 51864 3 5 . 1 . 1 144 144 ILE H H 1 8.02819 . . 1 . . . . . 163 ILE H . 51864 3 6 . 1 . 1 144 144 ILE N N 15 130.19425 . . 1 . . . . . 163 ILE N . 51864 3 7 . 1 . 1 145 145 GLU H H 1 8.67411 . . 1 . . . . . 164 GLU H . 51864 3 8 . 1 . 1 145 145 GLU N N 15 130.86265 . . 1 . . . . . 164 GLU N . 51864 3 9 . 1 . 1 146 146 LEU H H 1 8.59113 . . 1 . . . . . 165 LEU H . 51864 3 10 . 1 . 1 146 146 LEU N N 15 126.40257 . . 1 . . . . . 165 LEU N . 51864 3 11 . 1 . 1 147 147 THR H H 1 7.64976 . . 1 . . . . . 166 THR H . 51864 3 12 . 1 . 1 147 147 THR N N 15 108.49057 . . 1 . . . . . 166 THR N . 51864 3 13 . 1 . 1 148 148 ASP H H 1 8.90971 . . 1 . . . . . 167 ASP H . 51864 3 14 . 1 . 1 148 148 ASP N N 15 121.702 . . 1 . . . . . 167 ASP N . 51864 3 15 . 1 . 1 150 150 SER H H 1 7.89651 . . 1 . . . . . 169 SER H . 51864 3 16 . 1 . 1 150 150 SER N N 15 114.50451 . . 1 . . . . . 169 SER N . 51864 3 17 . 1 . 1 151 151 PHE H H 1 8.58453 . . 1 . . . . . 170 PHE H . 51864 3 18 . 1 . 1 151 151 PHE N N 15 126.41529 . . 1 . . . . . 170 PHE N . 51864 3 19 . 1 . 1 152 152 ASP H H 1 8.92058 . . 1 . . . . . 171 ASP H . 51864 3 20 . 1 . 1 152 152 ASP N N 15 121.1397 . . 1 . . . . . 171 ASP N . 51864 3 21 . 1 . 1 153 153 LYS H H 1 8.04812 . . 1 . . . . . 172 LYS H . 51864 3 22 . 1 . 1 153 153 LYS N N 15 117.213 . . 1 . . . . . 172 LYS N . 51864 3 23 . 1 . 1 154 154 ASN H H 1 7.00761 . . 1 . . . . . 173 ASN H . 51864 3 24 . 1 . 1 154 154 ASN N N 15 115.18296 . . 1 . . . . . 173 ASN N . 51864 3 25 . 1 . 1 155 155 VAL H H 1 7.64354 . . 1 . . . . . 174 VAL H . 51864 3 26 . 1 . 1 155 155 VAL N N 15 115.34088 . . 1 . . . . . 174 VAL N . 51864 3 27 . 1 . 1 156 156 LEU H H 1 6.85094 . . 1 . . . . . 175 LEU H . 51864 3 28 . 1 . 1 156 156 LEU N N 15 116.38289 . . 1 . . . . . 175 LEU N . 51864 3 29 . 1 . 1 157 157 ASP H H 1 7.92944 . . 1 . . . . . 176 ASP H . 51864 3 30 . 1 . 1 157 157 ASP N N 15 118.70354 . . 1 . . . . . 176 ASP N . 51864 3 31 . 1 . 1 158 158 SER H H 1 7.08522 . . 1 . . . . . 177 SER H . 51864 3 32 . 1 . 1 158 158 SER N N 15 112.71633 . . 1 . . . . . 177 SER N . 51864 3 33 . 1 . 1 159 159 GLU H H 1 8.64501 . . 1 . . . . . 178 GLU H . 51864 3 34 . 1 . 1 159 159 GLU N N 15 121.81976 . . 1 . . . . . 178 GLU N . 51864 3 35 . 1 . 1 160 160 ASP H H 1 8.24107 . . 1 . . . . . 179 ASP H . 51864 3 36 . 1 . 1 160 160 ASP N N 15 122.0215 . . 1 . . . . . 179 ASP N . 51864 3 37 . 1 . 1 163 163 MET H H 1 9.31558 . . 1 . . . . . 182 MET H . 51864 3 38 . 1 . 1 163 163 MET N N 15 122.96668 . . 1 . . . . . 182 MET N . 51864 3 39 . 1 . 1 164 164 VAL H H 1 9.77349 . . 1 . . . . . 183 VAL H . 51864 3 40 . 1 . 1 164 164 VAL N N 15 124.26883 . . 1 . . . . . 183 VAL N . 51864 3 41 . 1 . 1 165 165 GLU H H 1 8.59661 . . 1 . . . . . 184 GLU H . 51864 3 42 . 1 . 1 165 165 GLU N N 15 128.52952 . . 1 . . . . . 184 GLU N . 51864 3 43 . 1 . 1 166 166 PHE H H 1 9.84405 . . 1 . . . . . 185 PHE H . 51864 3 44 . 1 . 1 166 166 PHE N N 15 128.85842 . . 1 . . . . . 185 PHE N . 51864 3 45 . 1 . 1 167 167 TYR H H 1 8.89002 . . 1 . . . . . 186 TYR H . 51864 3 46 . 1 . 1 167 167 TYR N N 15 120.83705 . . 1 . . . . . 186 TYR N . 51864 3 47 . 1 . 1 183 183 ALA H H 1 7.68114 . . 1 . . . . . 202 ALA H . 51864 3 48 . 1 . 1 183 183 ALA N N 15 120.13087 . . 1 . . . . . 202 ALA N . 51864 3 49 . 1 . 1 184 184 ALA H H 1 8.37065 . . 1 . . . . . 203 ALA H . 51864 3 50 . 1 . 1 184 184 ALA N N 15 120.66791 . . 1 . . . . . 203 ALA N . 51864 3 51 . 1 . 1 185 185 ALA H H 1 8.25881 . . 1 . . . . . 204 ALA H . 51864 3 52 . 1 . 1 185 185 ALA N N 15 120.10588 . . 1 . . . . . 204 ALA N . 51864 3 53 . 1 . 1 186 186 SER H H 1 7.47202 . . 1 . . . . . 205 SER H . 51864 3 54 . 1 . 1 186 186 SER N N 15 114.08393 . . 1 . . . . . 205 SER N . 51864 3 55 . 1 . 1 187 187 GLU H H 1 7.39992 . . 1 . . . . . 206 GLU H . 51864 3 56 . 1 . 1 187 187 GLU N N 15 123.77335 . . 1 . . . . . 206 GLU N . 51864 3 57 . 1 . 1 188 188 VAL H H 1 9.03498 . . 1 . . . . . 207 VAL H . 51864 3 58 . 1 . 1 188 188 VAL N N 15 119.23795 . . 1 . . . . . 207 VAL N . 51864 3 59 . 1 . 1 189 189 LYS H H 1 7.79676 . . 1 . . . . . 208 LYS H . 51864 3 60 . 1 . 1 189 189 LYS N N 15 124.46584 . . 1 . . . . . 208 LYS N . 51864 3 61 . 1 . 1 190 190 GLU H H 1 7.28627 . . 1 . . . . . 209 GLU H . 51864 3 62 . 1 . 1 190 190 GLU N N 15 117.97463 . . 1 . . . . . 209 GLU N . 51864 3 63 . 1 . 1 191 191 GLN H H 1 8.27886 . . 1 . . . . . 210 GLN H . 51864 3 64 . 1 . 1 191 191 GLN N N 15 115.17901 . . 1 . . . . . 210 GLN N . 51864 3 65 . 1 . 1 192 192 THR H H 1 7.91084 . . 1 . . . . . 211 THR H . 51864 3 66 . 1 . 1 192 192 THR N N 15 105.46013 . . 1 . . . . . 211 THR N . 51864 3 67 . 1 . 1 193 193 LYS H H 1 7.56638 . . 1 . . . . . 212 LYS H . 51864 3 68 . 1 . 1 193 193 LYS N N 15 119.96603 . . 1 . . . . . 212 LYS N . 51864 3 69 . 1 . 1 194 194 GLY H H 1 7.56303 . . 1 . . . . . 213 GLY H . 51864 3 70 . 1 . 1 194 194 GLY N N 15 103.60938 . . 1 . . . . . 213 GLY N . 51864 3 71 . 1 . 1 195 195 LYS H H 1 7.34108 . . 1 . . . . . 214 LYS H . 51864 3 72 . 1 . 1 195 195 LYS N N 15 119.67021 . . 1 . . . . . 214 LYS N . 51864 3 73 . 1 . 1 196 196 VAL H H 1 7.18527 . . 1 . . . . . 215 VAL H . 51864 3 74 . 1 . 1 196 196 VAL N N 15 116.78544 . . 1 . . . . . 215 VAL N . 51864 3 75 . 1 . 1 197 197 LYS H H 1 8.5121 . . 1 . . . . . 216 LYS H . 51864 3 76 . 1 . 1 197 197 LYS N N 15 124.68037 . . 1 . . . . . 216 LYS N . 51864 3 77 . 1 . 1 198 198 LEU H H 1 7.55005 . . 1 . . . . . 217 LEU H . 51864 3 78 . 1 . 1 198 198 LEU N N 15 123.16981 . . 1 . . . . . 217 LEU N . 51864 3 79 . 1 . 1 199 199 ALA H H 1 9.29385 . . 1 . . . . . 218 ALA H . 51864 3 80 . 1 . 1 199 199 ALA N N 15 123.88004 . . 1 . . . . . 218 ALA N . 51864 3 81 . 1 . 1 200 200 ALA H H 1 8.99916 . . 1 . . . . . 219 ALA H . 51864 3 82 . 1 . 1 200 200 ALA N N 15 125.13968 . . 1 . . . . . 219 ALA N . 51864 3 83 . 1 . 1 201 201 VAL H H 1 8.67925 . . 1 . . . . . 220 VAL H . 51864 3 84 . 1 . 1 201 201 VAL N N 15 119.10547 . . 1 . . . . . 220 VAL N . 51864 3 85 . 1 . 1 202 202 ASP H H 1 8.89742 . . 1 . . . . . 221 ASP H . 51864 3 86 . 1 . 1 202 202 ASP N N 15 127.16822 . . 1 . . . . . 221 ASP N . 51864 3 87 . 1 . 1 203 203 ALA H H 1 8.88789 . . 1 . . . . . 222 ALA H . 51864 3 88 . 1 . 1 203 203 ALA N N 15 132.31117 . . 1 . . . . . 222 ALA N . 51864 3 89 . 1 . 1 204 204 THR H H 1 8.65294 . . 1 . . . . . 223 THR H . 51864 3 90 . 1 . 1 204 204 THR N N 15 109.59837 . . 1 . . . . . 223 THR N . 51864 3 91 . 1 . 1 205 205 VAL H H 1 6.44163 . . 1 . . . . . 224 VAL H . 51864 3 92 . 1 . 1 205 205 VAL N N 15 117.64785 . . 1 . . . . . 224 VAL N . 51864 3 93 . 1 . 1 206 206 ASN H H 1 7.32904 . . 1 . . . . . 225 ASN H . 51864 3 94 . 1 . 1 206 206 ASN N N 15 122.08382 . . 1 . . . . . 225 ASN N . 51864 3 95 . 1 . 1 207 207 GLN H H 1 7.66469 . . 1 . . . . . 226 GLN H . 51864 3 96 . 1 . 1 207 207 GLN N N 15 118.82771 . . 1 . . . . . 226 GLN N . 51864 3 97 . 1 . 1 208 208 VAL H H 1 9.60424 . . 1 . . . . . 227 VAL H . 51864 3 98 . 1 . 1 208 208 VAL N N 15 125.77771 . . 1 . . . . . 227 VAL N . 51864 3 99 . 1 . 1 210 210 ALA H H 1 7.89287 . . 1 . . . . . 229 ALA H . 51864 3 100 . 1 . 1 210 210 ALA N N 15 118.71811 . . 1 . . . . . 229 ALA N . 51864 3 101 . 1 . 1 211 211 SER H H 1 7.83295 . . 1 . . . . . 230 SER H . 51864 3 102 . 1 . 1 211 211 SER N N 15 111.47129 . . 1 . . . . . 230 SER N . 51864 3 103 . 1 . 1 212 212 ARG H H 1 8.4073 . . 1 . . . . . 231 ARG H . 51864 3 104 . 1 . 1 212 212 ARG N N 15 124.31455 . . 1 . . . . . 231 ARG N . 51864 3 105 . 1 . 1 213 213 TYR H H 1 7.36036 . . 1 . . . . . 232 TYR H . 51864 3 106 . 1 . 1 213 213 TYR N N 15 111.71259 . . 1 . . . . . 232 TYR N . 51864 3 107 . 1 . 1 214 214 GLY H H 1 7.33772 . . 1 . . . . . 233 GLY H . 51864 3 108 . 1 . 1 214 214 GLY N N 15 110.14272 . . 1 . . . . . 233 GLY N . 51864 3 109 . 1 . 1 215 215 ILE H H 1 8.10109 . . 1 . . . . . 234 ILE H . 51864 3 110 . 1 . 1 215 215 ILE N N 15 118.60441 . . 1 . . . . . 234 ILE N . 51864 3 111 . 1 . 1 216 216 ARG H H 1 8.50098 . . 1 . . . . . 235 ARG H . 51864 3 112 . 1 . 1 216 216 ARG N N 15 105.26427 . . 1 . . . . . 235 ARG N . 51864 3 113 . 1 . 1 217 217 GLY H H 1 7.11922 . . 1 . . . . . 236 GLY H . 51864 3 114 . 1 . 1 217 217 GLY N N 15 107.60397 . . 1 . . . . . 236 GLY N . 51864 3 115 . 1 . 1 218 218 PHE H H 1 8.37187 . . 1 . . . . . 237 PHE H . 51864 3 116 . 1 . 1 218 218 PHE N N 15 117.67283 . . 1 . . . . . 237 PHE N . 51864 3 117 . 1 . 1 220 220 THR H H 1 8.62 . . 1 . . . . . 239 THR H . 51864 3 118 . 1 . 1 220 220 THR N N 15 117.61483 . . 1 . . . . . 239 THR N . 51864 3 119 . 1 . 1 221 221 ILE H H 1 9.52854 . . 1 . . . . . 240 ILE H . 51864 3 120 . 1 . 1 221 221 ILE N N 15 130.4198 . . 1 . . . . . 240 ILE N . 51864 3 121 . 1 . 1 222 222 LYS H H 1 9.11976 . . 1 . . . . . 241 LYS H . 51864 3 122 . 1 . 1 222 222 LYS N N 15 125.92075 . . 1 . . . . . 241 LYS N . 51864 3 123 . 1 . 1 223 223 ILE H H 1 9.13944 . . 1 . . . . . 242 ILE H . 51864 3 124 . 1 . 1 223 223 ILE N N 15 122.65265 . . 1 . . . . . 242 ILE N . 51864 3 125 . 1 . 1 224 224 PHE H H 1 9.82066 . . 1 . . . . . 243 PHE H . 51864 3 126 . 1 . 1 224 224 PHE N N 15 129.31223 . . 1 . . . . . 243 PHE N . 51864 3 127 . 1 . 1 225 225 GLN H H 1 8.30802 . . 1 . . . . . 244 GLN H . 51864 3 128 . 1 . 1 225 225 GLN N N 15 121.51436 . . 1 . . . . . 244 GLN N . 51864 3 129 . 1 . 1 226 226 LYS H H 1 8.95708 . . 1 . . . . . 245 LYS H . 51864 3 130 . 1 . 1 226 226 LYS N N 15 125.59338 . . 1 . . . . . 245 LYS N . 51864 3 131 . 1 . 1 227 227 GLY H H 1 8.99936 . . 1 . . . . . 246 GLY H . 51864 3 132 . 1 . 1 227 227 GLY N N 15 113.90709 . . 1 . . . . . 246 GLY N . 51864 3 133 . 1 . 1 228 228 GLU H H 1 7.9462 . . 1 . . . . . 247 GLU H . 51864 3 134 . 1 . 1 228 228 GLU N N 15 118.90266 . . 1 . . . . . 247 GLU N . 51864 3 135 . 1 . 1 229 229 SER H H 1 8.70921 . . 1 . . . . . 248 SER H . 51864 3 136 . 1 . 1 229 229 SER N N 15 119.25215 . . 1 . . . . . 248 SER N . 51864 3 137 . 1 . 1 231 231 VAL H H 1 8.02839 . . 1 . . . . . 250 VAL H . 51864 3 138 . 1 . 1 231 231 VAL N N 15 119.84125 . . 1 . . . . . 250 VAL N . 51864 3 139 . 1 . 1 232 232 ASP H H 1 8.61531 . . 1 . . . . . 251 ASP H . 51864 3 140 . 1 . 1 232 232 ASP N N 15 124.824 . . 1 . . . . . 251 ASP N . 51864 3 141 . 1 . 1 233 233 TYR H H 1 8.70895 . . 1 . . . . . 252 TYR H . 51864 3 142 . 1 . 1 233 233 TYR N N 15 123.17784 . . 1 . . . . . 252 TYR N . 51864 3 143 . 1 . 1 238 238 THR H H 1 7.62606 . . 1 . . . . . 257 THR H . 51864 3 144 . 1 . 1 238 238 THR N N 15 107.94887 . . 1 . . . . . 257 THR N . 51864 3 145 . 1 . 1 239 239 ARG H H 1 9.99149 . . 1 . . . . . 258 ARG H . 51864 3 146 . 1 . 1 239 239 ARG N N 15 122.87391 . . 1 . . . . . 258 ARG N . 51864 3 147 . 1 . 1 240 240 SER H H 1 8.20997 . . 1 . . . . . 259 SER H . 51864 3 148 . 1 . 1 240 240 SER N N 15 112.58405 . . 1 . . . . . 259 SER N . 51864 3 149 . 1 . 1 241 241 ASP H H 1 7.43127 . . 1 . . . . . 260 ASP H . 51864 3 150 . 1 . 1 241 241 ASP N N 15 122.68303 . . 1 . . . . . 260 ASP N . 51864 3 151 . 1 . 1 242 242 ILE H H 1 7.99729 . . 1 . . . . . 261 ILE H . 51864 3 152 . 1 . 1 242 242 ILE N N 15 122.29418 . . 1 . . . . . 261 ILE N . 51864 3 153 . 1 . 1 243 243 VAL H H 1 8.38131 . . 1 . . . . . 262 VAL H . 51864 3 154 . 1 . 1 243 243 VAL N N 15 118.73963 . . 1 . . . . . 262 VAL N . 51864 3 155 . 1 . 1 244 244 SER H H 1 7.76372 . . 1 . . . . . 263 SER H . 51864 3 156 . 1 . 1 244 244 SER N N 15 112.91176 . . 1 . . . . . 263 SER N . 51864 3 157 . 1 . 1 245 245 ARG H H 1 7.79646 . . 1 . . . . . 264 ARG H . 51864 3 158 . 1 . 1 245 245 ARG N N 15 121.01173 . . 1 . . . . . 264 ARG N . 51864 3 159 . 1 . 1 246 246 ALA H H 1 8.44757 . . 1 . . . . . 265 ALA H . 51864 3 160 . 1 . 1 246 246 ALA N N 15 122.22697 . . 1 . . . . . 265 ALA N . 51864 3 161 . 1 . 1 247 247 LEU H H 1 8.53402 . . 1 . . . . . 266 LEU H . 51864 3 162 . 1 . 1 247 247 LEU N N 15 117.34933 . . 1 . . . . . 266 LEU N . 51864 3 163 . 1 . 1 248 248 ASP H H 1 7.85172 . . 1 . . . . . 267 ASP H . 51864 3 164 . 1 . 1 248 248 ASP N N 15 123.2573 . . 1 . . . . . 267 ASP N . 51864 3 165 . 1 . 1 251 251 SER H H 1 7.90397 . . 1 . . . . . 270 SER H . 51864 3 166 . 1 . 1 251 251 SER N N 15 116.83657 . . 1 . . . . . 270 SER N . 51864 3 167 . 1 . 1 252 252 ASP H H 1 8.3731 . . 1 . . . . . 271 ASP H . 51864 3 168 . 1 . 1 252 252 ASP N N 15 127.84227 . . 1 . . . . . 271 ASP N . 51864 3 169 . 1 . 1 253 253 ASN H H 1 9.19368 . . 1 . . . . . 272 ASN H . 51864 3 170 . 1 . 1 253 253 ASN N N 15 126.16694 . . 1 . . . . . 272 ASN N . 51864 3 171 . 1 . 1 260 260 LEU H H 1 8.78429 . . 1 . . . . . 279 LEU H . 51864 3 172 . 1 . 1 260 260 LEU N N 15 115.55195 . . 1 . . . . . 279 LEU N . 51864 3 173 . 1 . 1 261 261 GLU H H 1 8.78569 . . 1 . . . . . 280 GLU H . 51864 3 174 . 1 . 1 261 261 GLU N N 15 128.2454 . . 1 . . . . . 280 GLU N . 51864 3 175 . 1 . 1 262 262 ILE H H 1 7.87363 . . 1 . . . . . 281 ILE H . 51864 3 176 . 1 . 1 262 262 ILE N N 15 123.37385 . . 1 . . . . . 281 ILE N . 51864 3 177 . 1 . 1 267 267 ILE H H 1 8.38021 . . 1 . . . . . 286 ILE H . 51864 3 178 . 1 . 1 267 267 ILE N N 15 117.69698 . . 1 . . . . . 286 ILE N . 51864 3 179 . 1 . 1 268 268 ALA H H 1 7.12361 . . 1 . . . . . 287 ALA H . 51864 3 180 . 1 . 1 268 268 ALA N N 15 122.90861 . . 1 . . . . . 287 ALA N . 51864 3 181 . 1 . 1 269 269 LYS H H 1 8.69722 . . 1 . . . . . 288 LYS H . 51864 3 182 . 1 . 1 269 269 LYS N N 15 117.58813 . . 1 . . . . . 288 LYS N . 51864 3 183 . 1 . 1 271 271 THR H H 1 7.45328 . . 1 . . . . . 290 THR H . 51864 3 184 . 1 . 1 271 271 THR N N 15 113.52602 . . 1 . . . . . 290 THR N . 51864 3 185 . 1 . 1 282 282 VAL H H 1 8.2035 . . 1 . . . . . 301 VAL H . 51864 3 186 . 1 . 1 282 282 VAL N N 15 119.26621 . . 1 . . . . . 301 VAL N . 51864 3 187 . 1 . 1 283 283 LEU H H 1 8.76874 . . 1 . . . . . 302 LEU H . 51864 3 188 . 1 . 1 283 283 LEU N N 15 107.66993 . . 1 . . . . . 302 LEU N . 51864 3 189 . 1 . 1 285 285 HIS H H 1 9.24747 . . 1 . . . . . 304 HIS H . 51864 3 190 . 1 . 1 285 285 HIS N N 15 124.11902 . . 1 . . . . . 304 HIS N . 51864 3 191 . 1 . 1 286 286 ILE H H 1 7.38609 . . 1 . . . . . 305 ILE H . 51864 3 192 . 1 . 1 286 286 ILE N N 15 128.10446 . . 1 . . . . . 305 ILE N . 51864 3 193 . 1 . 1 288 288 ASP H H 1 8.04596 . . 1 . . . . . 307 ASP H . 51864 3 194 . 1 . 1 288 288 ASP N N 15 117.05364 . . 1 . . . . . 307 ASP N . 51864 3 195 . 1 . 1 289 289 THR H H 1 7.18856 . . 1 . . . . . 308 THR H . 51864 3 196 . 1 . 1 289 289 THR N N 15 104.55297 . . 1 . . . . . 308 THR N . 51864 3 197 . 1 . 1 290 290 GLY H H 1 8.54848 . . 1 . . . . . 309 GLY H . 51864 3 198 . 1 . 1 290 290 GLY N N 15 111.1649 . . 1 . . . . . 309 GLY N . 51864 3 199 . 1 . 1 292 292 ALA H H 1 9.11038 . . 1 . . . . . 311 ALA H . 51864 3 200 . 1 . 1 292 292 ALA N N 15 120.8592 . . 1 . . . . . 311 ALA N . 51864 3 201 . 1 . 1 293 293 GLY H H 1 7.4637 . . 1 . . . . . 312 GLY H . 51864 3 202 . 1 . 1 293 293 GLY N N 15 104.61349 . . 1 . . . . . 312 GLY N . 51864 3 203 . 1 . 1 294 294 ARG H H 1 7.53902 . . 1 . . . . . 313 ARG H . 51864 3 204 . 1 . 1 294 294 ARG N N 15 122.49629 . . 1 . . . . . 313 ARG N . 51864 3 205 . 1 . 1 295 295 ASN H H 1 8.91729 . . 1 . . . . . 314 ASN H . 51864 3 206 . 1 . 1 295 295 ASN N N 15 118.06363 . . 1 . . . . . 314 ASN N . 51864 3 207 . 1 . 1 296 296 SER H H 1 7.77276 . . 1 . . . . . 315 SER H . 51864 3 208 . 1 . 1 296 296 SER N N 15 116.18602 . . 1 . . . . . 315 SER N . 51864 3 209 . 1 . 1 305 305 ALA H H 1 8.7042 . . 1 . . . . . 324 ALA H . 51864 3 210 . 1 . 1 305 305 ALA N N 15 117.83552 . . 1 . . . . . 324 ALA N . 51864 3 211 . 1 . 1 314 314 GLY H H 1 8.32451 . . 1 . . . . . 333 GLY H . 51864 3 212 . 1 . 1 314 314 GLY N N 15 106.50557 . . 1 . . . . . 333 GLY N . 51864 3 213 . 1 . 1 315 315 TRP H H 1 8.82186 . . 1 . . . . . 334 TRP H . 51864 3 214 . 1 . 1 315 315 TRP N N 15 124.31717 . . 1 . . . . . 334 TRP N . 51864 3 215 . 1 . 1 316 316 LEU H H 1 9.15259 . . 1 . . . . . 335 LEU H . 51864 3 216 . 1 . 1 316 316 LEU N N 15 123.2491 . . 1 . . . . . 335 LEU N . 51864 3 217 . 1 . 1 317 317 TRP H H 1 8.76205 . . 1 . . . . . 336 TRP H . 51864 3 218 . 1 . 1 317 317 TRP N N 15 116.41562 . . 1 . . . . . 336 TRP N . 51864 3 219 . 1 . 1 318 318 THR H H 1 8.87142 . . 1 . . . . . 337 THR H . 51864 3 220 . 1 . 1 318 318 THR N N 15 114.99837 . . 1 . . . . . 337 THR N . 51864 3 221 . 1 . 1 319 319 GLU H H 1 8.72973 . . 1 . . . . . 338 GLU H . 51864 3 222 . 1 . 1 319 319 GLU N N 15 127.15011 . . 1 . . . . . 338 GLU N . 51864 3 223 . 1 . 1 320 320 ALA H H 1 8.35551 . . 1 . . . . . 339 ALA H . 51864 3 224 . 1 . 1 320 320 ALA N N 15 130.25011 . . 1 . . . . . 339 ALA N . 51864 3 225 . 1 . 1 321 321 GLY H H 1 9.82595 . . 1 . . . . . 340 GLY H . 51864 3 226 . 1 . 1 321 321 GLY N N 15 115.35459 . . 1 . . . . . 340 GLY N . 51864 3 227 . 1 . 1 322 322 ALA H H 1 8.1437 . . 1 . . . . . 341 ALA H . 51864 3 228 . 1 . 1 322 322 ALA N N 15 124.57372 . . 1 . . . . . 341 ALA N . 51864 3 229 . 1 . 1 323 323 GLN H H 1 9.59995 . . 1 . . . . . 342 GLN H . 51864 3 230 . 1 . 1 323 323 GLN N N 15 119.87878 . . 1 . . . . . 342 GLN N . 51864 3 231 . 1 . 1 324 324 SER H H 1 8.27078 . . 1 . . . . . 343 SER H . 51864 3 232 . 1 . 1 324 324 SER N N 15 117.99821 . . 1 . . . . . 343 SER N . 51864 3 233 . 1 . 1 325 325 GLU H H 1 8.46922 . . 1 . . . . . 344 GLU H . 51864 3 234 . 1 . 1 325 325 GLU N N 15 121.11523 . . 1 . . . . . 344 GLU N . 51864 3 235 . 1 . 1 326 326 LEU H H 1 7.36761 . . 1 . . . . . 345 LEU H . 51864 3 236 . 1 . 1 326 326 LEU N N 15 122.09212 . . 1 . . . . . 345 LEU N . 51864 3 237 . 1 . 1 327 327 GLU H H 1 8.03905 . . 1 . . . . . 346 GLU H . 51864 3 238 . 1 . 1 327 327 GLU N N 15 116.10875 . . 1 . . . . . 346 GLU N . 51864 3 239 . 1 . 1 328 328 THR H H 1 8.37175 . . 1 . . . . . 347 THR H . 51864 3 240 . 1 . 1 328 328 THR N N 15 115.21815 . . 1 . . . . . 347 THR N . 51864 3 241 . 1 . 1 329 329 ALA H H 1 7.81401 . . 1 . . . . . 348 ALA H . 51864 3 242 . 1 . 1 329 329 ALA N N 15 124.77864 . . 1 . . . . . 348 ALA N . 51864 3 243 . 1 . 1 330 330 LEU H H 1 6.97415 . . 1 . . . . . 349 LEU H . 51864 3 244 . 1 . 1 330 330 LEU N N 15 115.23811 . . 1 . . . . . 349 LEU N . 51864 3 245 . 1 . 1 331 331 GLY H H 1 7.40258 . . 1 . . . . . 350 GLY H . 51864 3 246 . 1 . 1 331 331 GLY N N 15 105.48781 . . 1 . . . . . 350 GLY N . 51864 3 247 . 1 . 1 332 332 ILE H H 1 8.193 . . 1 . . . . . 351 ILE H . 51864 3 248 . 1 . 1 332 332 ILE N N 15 120.40881 . . 1 . . . . . 351 ILE N . 51864 3 249 . 1 . 1 333 333 GLY H H 1 7.99514 . . 1 . . . . . 352 GLY H . 51864 3 250 . 1 . 1 333 333 GLY N N 15 113.64811 . . 1 . . . . . 352 GLY N . 51864 3 251 . 1 . 1 339 339 ALA H H 1 8.75312 . . 1 . . . . . 358 ALA H . 51864 3 252 . 1 . 1 339 339 ALA N N 15 123.3262 . . 1 . . . . . 358 ALA N . 51864 3 253 . 1 . 1 340 340 MET H H 1 9.10144 . . 1 . . . . . 359 MET H . 51864 3 254 . 1 . 1 340 340 MET N N 15 121.23836 . . 1 . . . . . 359 MET N . 51864 3 255 . 1 . 1 341 341 ALA H H 1 9.06441 . . 1 . . . . . 360 ALA H . 51864 3 256 . 1 . 1 341 341 ALA N N 15 126.28156 . . 1 . . . . . 360 ALA N . 51864 3 257 . 1 . 1 342 342 ALA H H 1 9.30515 . . 1 . . . . . 361 ALA H . 51864 3 258 . 1 . 1 342 342 ALA N N 15 121.91648 . . 1 . . . . . 361 ALA N . 51864 3 259 . 1 . 1 344 344 ASN H H 1 8.96633 . . 1 . . . . . 363 ASN H . 51864 3 260 . 1 . 1 344 344 ASN N N 15 125.43212 . . 1 . . . . . 363 ASN N . 51864 3 261 . 1 . 1 345 345 ALA H H 1 9.72959 . . 1 . . . . . 364 ALA H . 51864 3 262 . 1 . 1 345 345 ALA N N 15 128.36893 . . 1 . . . . . 364 ALA N . 51864 3 263 . 1 . 1 346 346 ARG H H 1 8.27882 . . 1 . . . . . 365 ARG H . 51864 3 264 . 1 . 1 346 346 ARG N N 15 118.73028 . . 1 . . . . . 365 ARG N . 51864 3 265 . 1 . 1 347 347 LYS H H 1 7.1986 . . 1 . . . . . 366 LYS H . 51864 3 266 . 1 . 1 347 347 LYS N N 15 114.70434 . . 1 . . . . . 366 LYS N . 51864 3 267 . 1 . 1 349 349 LYS H H 1 7.79665 . . 1 . . . . . 368 LYS H . 51864 3 268 . 1 . 1 349 349 LYS N N 15 117.64438 . . 1 . . . . . 368 LYS N . 51864 3 269 . 1 . 1 350 350 PHE H H 1 9.6913 . . 1 . . . . . 369 PHE H . 51864 3 270 . 1 . 1 350 350 PHE N N 15 118.37039 . . 1 . . . . . 369 PHE N . 51864 3 271 . 1 . 1 351 351 ALA H H 1 8.95007 . . 1 . . . . . 370 ALA H . 51864 3 272 . 1 . 1 351 351 ALA N N 15 123.47973 . . 1 . . . . . 370 ALA N . 51864 3 273 . 1 . 1 352 352 LEU H H 1 8.5907 . . 1 . . . . . 371 LEU H . 51864 3 274 . 1 . 1 352 352 LEU N N 15 124.15144 . . 1 . . . . . 371 LEU N . 51864 3 275 . 1 . 1 353 353 LEU H H 1 7.92107 . . 1 . . . . . 372 LEU H . 51864 3 276 . 1 . 1 353 353 LEU N N 15 128.04604 . . 1 . . . . . 372 LEU N . 51864 3 277 . 1 . 1 354 354 LYS H H 1 8.66556 . . 1 . . . . . 373 LYS H . 51864 3 278 . 1 . 1 354 354 LYS N N 15 129.05292 . . 1 . . . . . 373 LYS N . 51864 3 279 . 1 . 1 355 355 GLY H H 1 7.08349 . . 1 . . . . . 374 GLY H . 51864 3 280 . 1 . 1 355 355 GLY N N 15 108.76623 . . 1 . . . . . 374 GLY N . 51864 3 281 . 1 . 1 356 356 SER H H 1 8.24074 . . 1 . . . . . 375 SER H . 51864 3 282 . 1 . 1 356 356 SER N N 15 114.72352 . . 1 . . . . . 375 SER N . 51864 3 283 . 1 . 1 357 357 PHE H H 1 8.79557 . . 1 . . . . . 376 PHE H . 51864 3 284 . 1 . 1 357 357 PHE N N 15 126.34936 . . 1 . . . . . 376 PHE N . 51864 3 285 . 1 . 1 358 358 SER H H 1 7.71035 . . 1 . . . . . 377 SER H . 51864 3 286 . 1 . 1 358 358 SER N N 15 118.94093 . . 1 . . . . . 377 SER N . 51864 3 287 . 1 . 1 360 360 GLN H H 1 8.54645 . . 1 . . . . . 379 GLN H . 51864 3 288 . 1 . 1 360 360 GLN N N 15 116.54882 . . 1 . . . . . 379 GLN N . 51864 3 289 . 1 . 1 361 361 GLY H H 1 8.20517 . . 1 . . . . . 380 GLY H . 51864 3 290 . 1 . 1 361 361 GLY N N 15 109.80293 . . 1 . . . . . 380 GLY N . 51864 3 291 . 1 . 1 362 362 ILE H H 1 8.88361 . . 1 . . . . . 381 ILE H . 51864 3 292 . 1 . 1 362 362 ILE N N 15 122.18491 . . 1 . . . . . 381 ILE N . 51864 3 293 . 1 . 1 363 363 ASN H H 1 8.31514 . . 1 . . . . . 382 ASN H . 51864 3 294 . 1 . 1 363 363 ASN N N 15 117.92862 . . 1 . . . . . 382 ASN N . 51864 3 295 . 1 . 1 364 364 GLU H H 1 7.83991 . . 1 . . . . . 383 GLU H . 51864 3 296 . 1 . 1 364 364 GLU N N 15 117.46018 . . 1 . . . . . 383 GLU N . 51864 3 297 . 1 . 1 365 365 PHE H H 1 7.41611 . . 1 . . . . . 384 PHE H . 51864 3 298 . 1 . 1 365 365 PHE N N 15 121.11233 . . 1 . . . . . 384 PHE N . 51864 3 299 . 1 . 1 369 369 LEU H H 1 8.30291 . . 1 . . . . . 388 LEU H . 51864 3 300 . 1 . 1 369 369 LEU N N 15 120.03067 . . 1 . . . . . 388 LEU N . 51864 3 301 . 1 . 1 370 370 SER H H 1 8.05525 . . 1 . . . . . 389 SER H . 51864 3 302 . 1 . 1 370 370 SER N N 15 114.95071 . . 1 . . . . . 389 SER N . 51864 3 303 . 1 . 1 379 379 VAL H H 1 8.07908 . . 1 . . . . . 398 VAL H . 51864 3 304 . 1 . 1 379 379 VAL N N 15 122.61782 . . 1 . . . . . 398 VAL N . 51864 3 305 . 1 . 1 380 380 GLY H H 1 8.39803 . . 1 . . . . . 399 GLY H . 51864 3 306 . 1 . 1 380 380 GLY N N 15 109.59192 . . 1 . . . . . 399 GLY N . 51864 3 307 . 1 . 1 381 381 GLY H H 1 8.1645 . . 1 . . . . . 400 GLY H . 51864 3 308 . 1 . 1 381 381 GLY N N 15 107.24762 . . 1 . . . . . 400 GLY N . 51864 3 309 . 1 . 1 383 383 ALA H H 1 7.199 . . 1 . . . . . 402 ALA H . 51864 3 310 . 1 . 1 383 383 ALA N N 15 120.44687 . . 1 . . . . . 402 ALA N . 51864 3 311 . 1 . 1 384 384 PHE H H 1 8.88279 . . 1 . . . . . 403 PHE H . 51864 3 312 . 1 . 1 384 384 PHE N N 15 124.05453 . . 1 . . . . . 403 PHE N . 51864 3 313 . 1 . 1 406 406 ILE H H 1 7.90938 . . 1 . . . . . 425 ILE H . 51864 3 314 . 1 . 1 406 406 ILE N N 15 121.04813 . . 1 . . . . . 425 ILE N . 51864 3 315 . 1 . 1 407 407 ASP H H 1 8.34607 . . 1 . . . . . 426 ASP H . 51864 3 316 . 1 . 1 407 407 ASP N N 15 124.83834 . . 1 . . . . . 426 ASP N . 51864 3 317 . 1 . 1 408 408 LEU H H 1 8.21793 . . 1 . . . . . 427 LEU H . 51864 3 318 . 1 . 1 408 408 LEU N N 15 124.66505 . . 1 . . . . . 427 LEU N . 51864 3 319 . 1 . 1 409 409 SER H H 1 8.31208 . . 1 . . . . . 428 SER H . 51864 3 320 . 1 . 1 409 409 SER N N 15 116.81708 . . 1 . . . . . 428 SER N . 51864 3 321 . 1 . 1 410 410 ASP H H 1 8.24807 . . 1 . . . . . 429 ASP H . 51864 3 322 . 1 . 1 410 410 ASP N N 15 122.49942 . . 1 . . . . . 429 ASP N . 51864 3 323 . 1 . 1 411 411 VAL H H 1 7.78775 . . 1 . . . . . 430 VAL H . 51864 3 324 . 1 . 1 411 411 VAL N N 15 119.65746 . . 1 . . . . . 430 VAL N . 51864 3 325 . 1 . 1 412 412 GLU H H 1 8.30704 . . 1 . . . . . 431 GLU H . 51864 3 326 . 1 . 1 412 412 GLU N N 15 124.57238 . . 1 . . . . . 431 GLU N . 51864 3 327 . 1 . 1 413 413 LEU H H 1 8.15582 . . 1 . . . . . 432 LEU H . 51864 3 328 . 1 . 1 413 413 LEU N N 15 123.93675 . . 1 . . . . . 432 LEU N . 51864 3 stop_ save_