data_51863 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51863 _Entry.Title ; PDIA6 MLVpS methyl group 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 . . . . 51863 2 Guillaume Mas . . . . 51863 3 Sebastian Hiller . . . . 51863 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Biozentrum, University of Basel, Switzerland' . 51863 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 51863 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 76 51863 '1H chemical shifts' 228 51863 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 . 51863 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51864 'PDIA6 domain a0 amide backbone assignment' 51863 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51863 _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 factories 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 . . . . 51863 1 2 Guillaume Mas . . . . 51863 1 3 Sebastian Hiller . . . . 51863 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51863 _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 . . . 51863 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51863 _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 'not available' _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 . 51863 1 2 21 TYR . 51863 1 3 22 SER . 51863 1 4 23 SER . 51863 1 5 24 SER . 51863 1 6 25 ASP . 51863 1 7 26 ASP . 51863 1 8 27 VAL . 51863 1 9 28 ILE . 51863 1 10 29 GLU . 51863 1 11 30 LEU . 51863 1 12 31 THR . 51863 1 13 32 PRO . 51863 1 14 33 SER . 51863 1 15 34 ASN . 51863 1 16 35 PHE . 51863 1 17 36 ASN . 51863 1 18 37 ARG . 51863 1 19 38 GLU . 51863 1 20 39 VAL . 51863 1 21 40 ILE . 51863 1 22 41 GLN . 51863 1 23 42 SER . 51863 1 24 43 ASP . 51863 1 25 44 SER . 51863 1 26 45 LEU . 51863 1 27 46 TRP . 51863 1 28 47 LEU . 51863 1 29 48 VAL . 51863 1 30 49 GLU . 51863 1 31 50 PHE . 51863 1 32 51 TYR . 51863 1 33 52 ALA . 51863 1 34 53 PRO . 51863 1 35 54 TRP . 51863 1 36 55 CYS . 51863 1 37 56 GLY . 51863 1 38 57 HIS . 51863 1 39 58 CYS . 51863 1 40 59 GLN . 51863 1 41 60 ARG . 51863 1 42 61 LEU . 51863 1 43 62 THR . 51863 1 44 63 PRO . 51863 1 45 64 GLU . 51863 1 46 65 TRP . 51863 1 47 66 LYS . 51863 1 48 67 LYS . 51863 1 49 68 ALA . 51863 1 50 69 ALA . 51863 1 51 70 THR . 51863 1 52 71 ALA . 51863 1 53 72 LEU . 51863 1 54 73 LYS . 51863 1 55 74 ASP . 51863 1 56 75 VAL . 51863 1 57 76 VAL . 51863 1 58 77 LYS . 51863 1 59 78 VAL . 51863 1 60 79 GLY . 51863 1 61 80 ALA . 51863 1 62 81 VAL . 51863 1 63 82 ASP . 51863 1 64 83 ALA . 51863 1 65 84 ASP . 51863 1 66 85 LYS . 51863 1 67 86 HIS . 51863 1 68 87 HIS . 51863 1 69 88 SER . 51863 1 70 89 LEU . 51863 1 71 90 GLY . 51863 1 72 91 GLY . 51863 1 73 92 GLN . 51863 1 74 93 TYR . 51863 1 75 94 GLY . 51863 1 76 95 VAL . 51863 1 77 96 GLN . 51863 1 78 97 GLY . 51863 1 79 98 PHE . 51863 1 80 99 PRO . 51863 1 81 100 THR . 51863 1 82 101 ILE . 51863 1 83 102 LYS . 51863 1 84 103 ILE . 51863 1 85 104 PHE . 51863 1 86 105 GLY . 51863 1 87 106 SER . 51863 1 88 107 ASN . 51863 1 89 108 LYS . 51863 1 90 109 ASN . 51863 1 91 110 ARG . 51863 1 92 111 PRO . 51863 1 93 112 GLU . 51863 1 94 113 ASP . 51863 1 95 114 TYR . 51863 1 96 115 GLN . 51863 1 97 116 GLY . 51863 1 98 117 GLY . 51863 1 99 118 ARG . 51863 1 100 119 THR . 51863 1 101 120 GLY . 51863 1 102 121 GLU . 51863 1 103 122 ALA . 51863 1 104 123 ILE . 51863 1 105 124 VAL . 51863 1 106 125 ASP . 51863 1 107 126 ALA . 51863 1 108 127 ALA . 51863 1 109 128 LEU . 51863 1 110 129 SER . 51863 1 111 130 ALA . 51863 1 112 131 LEU . 51863 1 113 132 ARG . 51863 1 114 133 GLN . 51863 1 115 134 LEU . 51863 1 116 135 VAL . 51863 1 117 136 LYS . 51863 1 118 137 ASP . 51863 1 119 138 ARG . 51863 1 120 139 LEU . 51863 1 121 140 GLY . 51863 1 122 141 GLY . 51863 1 123 142 ARG . 51863 1 124 143 SER . 51863 1 125 144 GLY . 51863 1 126 145 GLY . 51863 1 127 146 TYR . 51863 1 128 147 SER . 51863 1 129 148 SER . 51863 1 130 149 GLY . 51863 1 131 150 LYS . 51863 1 132 151 GLN . 51863 1 133 152 GLY . 51863 1 134 153 ARG . 51863 1 135 154 SER . 51863 1 136 155 ASP . 51863 1 137 156 SER . 51863 1 138 157 SER . 51863 1 139 158 SER . 51863 1 140 159 LYS . 51863 1 141 160 LYS . 51863 1 142 161 ASP . 51863 1 143 162 VAL . 51863 1 144 163 ILE . 51863 1 145 164 GLU . 51863 1 146 165 LEU . 51863 1 147 166 THR . 51863 1 148 167 ASP . 51863 1 149 168 ASP . 51863 1 150 169 SER . 51863 1 151 170 PHE . 51863 1 152 171 ASP . 51863 1 153 172 LYS . 51863 1 154 173 ASN . 51863 1 155 174 VAL . 51863 1 156 175 LEU . 51863 1 157 176 ASP . 51863 1 158 177 SER . 51863 1 159 178 GLU . 51863 1 160 179 ASP . 51863 1 161 180 VAL . 51863 1 162 181 TRP . 51863 1 163 182 MET . 51863 1 164 183 VAL . 51863 1 165 184 GLU . 51863 1 166 185 PHE . 51863 1 167 186 TYR . 51863 1 168 187 ALA . 51863 1 169 188 PRO . 51863 1 170 189 TRP . 51863 1 171 190 CYS . 51863 1 172 191 GLY . 51863 1 173 192 HIS . 51863 1 174 193 CYS . 51863 1 175 194 LYS . 51863 1 176 195 ASN . 51863 1 177 196 LEU . 51863 1 178 197 GLU . 51863 1 179 198 PRO . 51863 1 180 199 GLU . 51863 1 181 200 TRP . 51863 1 182 201 ALA . 51863 1 183 202 ALA . 51863 1 184 203 ALA . 51863 1 185 204 ALA . 51863 1 186 205 SER . 51863 1 187 206 GLU . 51863 1 188 207 VAL . 51863 1 189 208 LYS . 51863 1 190 209 GLU . 51863 1 191 210 GLN . 51863 1 192 211 THR . 51863 1 193 212 LYS . 51863 1 194 213 GLY . 51863 1 195 214 LYS . 51863 1 196 215 VAL . 51863 1 197 216 LYS . 51863 1 198 217 LEU . 51863 1 199 218 ALA . 51863 1 200 219 ALA . 51863 1 201 220 VAL . 51863 1 202 221 ASP . 51863 1 203 222 ALA . 51863 1 204 223 THR . 51863 1 205 224 VAL . 51863 1 206 225 ASN . 51863 1 207 226 GLN . 51863 1 208 227 VAL . 51863 1 209 228 LEU . 51863 1 210 229 ALA . 51863 1 211 230 SER . 51863 1 212 231 ARG . 51863 1 213 232 TYR . 51863 1 214 233 GLY . 51863 1 215 234 ILE . 51863 1 216 235 ARG . 51863 1 217 236 GLY . 51863 1 218 237 PHE . 51863 1 219 238 PRO . 51863 1 220 239 THR . 51863 1 221 240 ILE . 51863 1 222 241 LYS . 51863 1 223 242 ILE . 51863 1 224 243 PHE . 51863 1 225 244 GLN . 51863 1 226 245 LYS . 51863 1 227 246 GLY . 51863 1 228 247 GLU . 51863 1 229 248 SER . 51863 1 230 249 PRO . 51863 1 231 250 VAL . 51863 1 232 251 ASP . 51863 1 233 252 TYR . 51863 1 234 253 ASP . 51863 1 235 254 GLY . 51863 1 236 255 GLY . 51863 1 237 256 ARG . 51863 1 238 257 THR . 51863 1 239 258 ARG . 51863 1 240 259 SER . 51863 1 241 260 ASP . 51863 1 242 261 ILE . 51863 1 243 262 VAL . 51863 1 244 263 SER . 51863 1 245 264 ARG . 51863 1 246 265 ALA . 51863 1 247 266 LEU . 51863 1 248 267 ASP . 51863 1 249 268 LEU . 51863 1 250 269 PHE . 51863 1 251 270 SER . 51863 1 252 271 ASP . 51863 1 253 272 ASN . 51863 1 254 273 ALA . 51863 1 255 274 PRO . 51863 1 256 275 PRO . 51863 1 257 276 PRO . 51863 1 258 277 GLU . 51863 1 259 278 LEU . 51863 1 260 279 LEU . 51863 1 261 280 GLU . 51863 1 262 281 ILE . 51863 1 263 282 ILE . 51863 1 264 283 ASN . 51863 1 265 284 GLU . 51863 1 266 285 ASP . 51863 1 267 286 ILE . 51863 1 268 287 ALA . 51863 1 269 288 LYS . 51863 1 270 289 ARG . 51863 1 271 290 THR . 51863 1 272 291 CYS . 51863 1 273 292 GLU . 51863 1 274 293 GLU . 51863 1 275 294 HIS . 51863 1 276 295 GLN . 51863 1 277 296 LEU . 51863 1 278 297 CYS . 51863 1 279 298 VAL . 51863 1 280 299 VAL . 51863 1 281 300 ALA . 51863 1 282 301 VAL . 51863 1 283 302 LEU . 51863 1 284 303 PRO . 51863 1 285 304 HIS . 51863 1 286 305 ILE . 51863 1 287 306 LEU . 51863 1 288 307 ASP . 51863 1 289 308 THR . 51863 1 290 309 GLY . 51863 1 291 310 ALA . 51863 1 292 311 ALA . 51863 1 293 312 GLY . 51863 1 294 313 ARG . 51863 1 295 314 ASN . 51863 1 296 315 SER . 51863 1 297 316 TYR . 51863 1 298 317 LEU . 51863 1 299 318 GLU . 51863 1 300 319 VAL . 51863 1 301 320 LEU . 51863 1 302 321 LEU . 51863 1 303 322 LYS . 51863 1 304 323 LEU . 51863 1 305 324 ALA . 51863 1 306 325 ASP . 51863 1 307 326 LYS . 51863 1 308 327 TYR . 51863 1 309 328 LYS . 51863 1 310 329 LYS . 51863 1 311 330 LYS . 51863 1 312 331 MET . 51863 1 313 332 TRP . 51863 1 314 333 GLY . 51863 1 315 334 TRP . 51863 1 316 335 LEU . 51863 1 317 336 TRP . 51863 1 318 337 THR . 51863 1 319 338 GLU . 51863 1 320 339 ALA . 51863 1 321 340 GLY . 51863 1 322 341 ALA . 51863 1 323 342 GLN . 51863 1 324 343 SER . 51863 1 325 344 GLU . 51863 1 326 345 LEU . 51863 1 327 346 GLU . 51863 1 328 347 THR . 51863 1 329 348 ALA . 51863 1 330 349 LEU . 51863 1 331 350 GLY . 51863 1 332 351 ILE . 51863 1 333 352 GLY . 51863 1 334 353 GLY . 51863 1 335 354 PHE . 51863 1 336 355 GLY . 51863 1 337 356 TYR . 51863 1 338 357 PRO . 51863 1 339 358 ALA . 51863 1 340 359 MET . 51863 1 341 360 ALA . 51863 1 342 361 ALA . 51863 1 343 362 ILE . 51863 1 344 363 ASN . 51863 1 345 364 ALA . 51863 1 346 365 ARG . 51863 1 347 366 LYS . 51863 1 348 367 MET . 51863 1 349 368 LYS . 51863 1 350 369 PHE . 51863 1 351 370 ALA . 51863 1 352 371 LEU . 51863 1 353 372 LEU . 51863 1 354 373 LYS . 51863 1 355 374 GLY . 51863 1 356 375 SER . 51863 1 357 376 PHE . 51863 1 358 377 SER . 51863 1 359 378 GLU . 51863 1 360 379 GLN . 51863 1 361 380 GLY . 51863 1 362 381 ILE . 51863 1 363 382 ASN . 51863 1 364 383 GLU . 51863 1 365 384 PHE . 51863 1 366 385 LEU . 51863 1 367 386 ARG . 51863 1 368 387 GLU . 51863 1 369 388 LEU . 51863 1 370 389 SER . 51863 1 371 390 PHE . 51863 1 372 391 GLY . 51863 1 373 392 ARG . 51863 1 374 393 GLY . 51863 1 375 394 SER . 51863 1 376 395 THR . 51863 1 377 396 ALA . 51863 1 378 397 PRO . 51863 1 379 398 VAL . 51863 1 380 399 GLY . 51863 1 381 400 GLY . 51863 1 382 401 GLY . 51863 1 383 402 ALA . 51863 1 384 403 PHE . 51863 1 385 404 PRO . 51863 1 386 405 THR . 51863 1 387 406 ILE . 51863 1 388 407 VAL . 51863 1 389 408 GLU . 51863 1 390 409 ARG . 51863 1 391 410 GLU . 51863 1 392 411 PRO . 51863 1 393 412 TRP . 51863 1 394 413 ASP . 51863 1 395 414 GLY . 51863 1 396 415 ARG . 51863 1 397 416 ASP . 51863 1 398 417 GLY . 51863 1 399 418 GLU . 51863 1 400 419 LEU . 51863 1 401 420 PRO . 51863 1 402 421 VAL . 51863 1 403 422 GLU . 51863 1 404 423 ASP . 51863 1 405 424 ASP . 51863 1 406 425 ILE . 51863 1 407 426 ASP . 51863 1 408 427 LEU . 51863 1 409 428 SER . 51863 1 410 429 ASP . 51863 1 411 430 VAL . 51863 1 412 431 GLU . 51863 1 413 432 LEU . 51863 1 414 433 ASP . 51863 1 415 434 ASP . 51863 1 416 435 LEU . 51863 1 417 436 GLY . 51863 1 418 437 LYS . 51863 1 419 438 ASP . 51863 1 420 439 GLU . 51863 1 421 440 LEU . 51863 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 51863 1 . TYR 2 2 51863 1 . SER 3 3 51863 1 . SER 4 4 51863 1 . SER 5 5 51863 1 . ASP 6 6 51863 1 . ASP 7 7 51863 1 . VAL 8 8 51863 1 . ILE 9 9 51863 1 . GLU 10 10 51863 1 . LEU 11 11 51863 1 . THR 12 12 51863 1 . PRO 13 13 51863 1 . SER 14 14 51863 1 . ASN 15 15 51863 1 . PHE 16 16 51863 1 . ASN 17 17 51863 1 . ARG 18 18 51863 1 . GLU 19 19 51863 1 . VAL 20 20 51863 1 . ILE 21 21 51863 1 . GLN 22 22 51863 1 . SER 23 23 51863 1 . ASP 24 24 51863 1 . SER 25 25 51863 1 . LEU 26 26 51863 1 . TRP 27 27 51863 1 . LEU 28 28 51863 1 . VAL 29 29 51863 1 . GLU 30 30 51863 1 . PHE 31 31 51863 1 . TYR 32 32 51863 1 . ALA 33 33 51863 1 . PRO 34 34 51863 1 . TRP 35 35 51863 1 . CYS 36 36 51863 1 . GLY 37 37 51863 1 . HIS 38 38 51863 1 . CYS 39 39 51863 1 . GLN 40 40 51863 1 . ARG 41 41 51863 1 . LEU 42 42 51863 1 . THR 43 43 51863 1 . PRO 44 44 51863 1 . GLU 45 45 51863 1 . TRP 46 46 51863 1 . LYS 47 47 51863 1 . LYS 48 48 51863 1 . ALA 49 49 51863 1 . ALA 50 50 51863 1 . THR 51 51 51863 1 . ALA 52 52 51863 1 . LEU 53 53 51863 1 . LYS 54 54 51863 1 . ASP 55 55 51863 1 . VAL 56 56 51863 1 . VAL 57 57 51863 1 . LYS 58 58 51863 1 . VAL 59 59 51863 1 . GLY 60 60 51863 1 . ALA 61 61 51863 1 . VAL 62 62 51863 1 . ASP 63 63 51863 1 . ALA 64 64 51863 1 . ASP 65 65 51863 1 . LYS 66 66 51863 1 . HIS 67 67 51863 1 . HIS 68 68 51863 1 . SER 69 69 51863 1 . LEU 70 70 51863 1 . GLY 71 71 51863 1 . GLY 72 72 51863 1 . GLN 73 73 51863 1 . TYR 74 74 51863 1 . GLY 75 75 51863 1 . VAL 76 76 51863 1 . GLN 77 77 51863 1 . GLY 78 78 51863 1 . PHE 79 79 51863 1 . PRO 80 80 51863 1 . THR 81 81 51863 1 . ILE 82 82 51863 1 . LYS 83 83 51863 1 . ILE 84 84 51863 1 . PHE 85 85 51863 1 . GLY 86 86 51863 1 . SER 87 87 51863 1 . ASN 88 88 51863 1 . LYS 89 89 51863 1 . ASN 90 90 51863 1 . ARG 91 91 51863 1 . PRO 92 92 51863 1 . GLU 93 93 51863 1 . ASP 94 94 51863 1 . TYR 95 95 51863 1 . GLN 96 96 51863 1 . GLY 97 97 51863 1 . GLY 98 98 51863 1 . ARG 99 99 51863 1 . THR 100 100 51863 1 . GLY 101 101 51863 1 . GLU 102 102 51863 1 . ALA 103 103 51863 1 . ILE 104 104 51863 1 . VAL 105 105 51863 1 . ASP 106 106 51863 1 . ALA 107 107 51863 1 . ALA 108 108 51863 1 . LEU 109 109 51863 1 . SER 110 110 51863 1 . ALA 111 111 51863 1 . LEU 112 112 51863 1 . ARG 113 113 51863 1 . GLN 114 114 51863 1 . LEU 115 115 51863 1 . VAL 116 116 51863 1 . LYS 117 117 51863 1 . ASP 118 118 51863 1 . ARG 119 119 51863 1 . LEU 120 120 51863 1 . GLY 121 121 51863 1 . GLY 122 122 51863 1 . ARG 123 123 51863 1 . SER 124 124 51863 1 . GLY 125 125 51863 1 . GLY 126 126 51863 1 . TYR 127 127 51863 1 . SER 128 128 51863 1 . SER 129 129 51863 1 . GLY 130 130 51863 1 . LYS 131 131 51863 1 . GLN 132 132 51863 1 . GLY 133 133 51863 1 . ARG 134 134 51863 1 . SER 135 135 51863 1 . ASP 136 136 51863 1 . SER 137 137 51863 1 . SER 138 138 51863 1 . SER 139 139 51863 1 . LYS 140 140 51863 1 . LYS 141 141 51863 1 . ASP 142 142 51863 1 . VAL 143 143 51863 1 . ILE 144 144 51863 1 . GLU 145 145 51863 1 . LEU 146 146 51863 1 . THR 147 147 51863 1 . ASP 148 148 51863 1 . ASP 149 149 51863 1 . SER 150 150 51863 1 . PHE 151 151 51863 1 . ASP 152 152 51863 1 . LYS 153 153 51863 1 . ASN 154 154 51863 1 . VAL 155 155 51863 1 . LEU 156 156 51863 1 . ASP 157 157 51863 1 . SER 158 158 51863 1 . GLU 159 159 51863 1 . ASP 160 160 51863 1 . VAL 161 161 51863 1 . TRP 162 162 51863 1 . MET 163 163 51863 1 . VAL 164 164 51863 1 . GLU 165 165 51863 1 . PHE 166 166 51863 1 . TYR 167 167 51863 1 . ALA 168 168 51863 1 . PRO 169 169 51863 1 . TRP 170 170 51863 1 . CYS 171 171 51863 1 . GLY 172 172 51863 1 . HIS 173 173 51863 1 . CYS 174 174 51863 1 . LYS 175 175 51863 1 . ASN 176 176 51863 1 . LEU 177 177 51863 1 . GLU 178 178 51863 1 . PRO 179 179 51863 1 . GLU 180 180 51863 1 . TRP 181 181 51863 1 . ALA 182 182 51863 1 . ALA 183 183 51863 1 . ALA 184 184 51863 1 . ALA 185 185 51863 1 . SER 186 186 51863 1 . GLU 187 187 51863 1 . VAL 188 188 51863 1 . LYS 189 189 51863 1 . GLU 190 190 51863 1 . GLN 191 191 51863 1 . THR 192 192 51863 1 . LYS 193 193 51863 1 . GLY 194 194 51863 1 . LYS 195 195 51863 1 . VAL 196 196 51863 1 . LYS 197 197 51863 1 . LEU 198 198 51863 1 . ALA 199 199 51863 1 . ALA 200 200 51863 1 . VAL 201 201 51863 1 . ASP 202 202 51863 1 . ALA 203 203 51863 1 . THR 204 204 51863 1 . VAL 205 205 51863 1 . ASN 206 206 51863 1 . GLN 207 207 51863 1 . VAL 208 208 51863 1 . LEU 209 209 51863 1 . ALA 210 210 51863 1 . SER 211 211 51863 1 . ARG 212 212 51863 1 . TYR 213 213 51863 1 . GLY 214 214 51863 1 . ILE 215 215 51863 1 . ARG 216 216 51863 1 . GLY 217 217 51863 1 . PHE 218 218 51863 1 . PRO 219 219 51863 1 . THR 220 220 51863 1 . ILE 221 221 51863 1 . LYS 222 222 51863 1 . ILE 223 223 51863 1 . PHE 224 224 51863 1 . GLN 225 225 51863 1 . LYS 226 226 51863 1 . GLY 227 227 51863 1 . GLU 228 228 51863 1 . SER 229 229 51863 1 . PRO 230 230 51863 1 . VAL 231 231 51863 1 . ASP 232 232 51863 1 . TYR 233 233 51863 1 . ASP 234 234 51863 1 . GLY 235 235 51863 1 . GLY 236 236 51863 1 . ARG 237 237 51863 1 . THR 238 238 51863 1 . ARG 239 239 51863 1 . SER 240 240 51863 1 . ASP 241 241 51863 1 . ILE 242 242 51863 1 . VAL 243 243 51863 1 . SER 244 244 51863 1 . ARG 245 245 51863 1 . ALA 246 246 51863 1 . LEU 247 247 51863 1 . ASP 248 248 51863 1 . LEU 249 249 51863 1 . PHE 250 250 51863 1 . SER 251 251 51863 1 . ASP 252 252 51863 1 . ASN 253 253 51863 1 . ALA 254 254 51863 1 . PRO 255 255 51863 1 . PRO 256 256 51863 1 . PRO 257 257 51863 1 . GLU 258 258 51863 1 . LEU 259 259 51863 1 . LEU 260 260 51863 1 . GLU 261 261 51863 1 . ILE 262 262 51863 1 . ILE 263 263 51863 1 . ASN 264 264 51863 1 . GLU 265 265 51863 1 . ASP 266 266 51863 1 . ILE 267 267 51863 1 . ALA 268 268 51863 1 . LYS 269 269 51863 1 . ARG 270 270 51863 1 . THR 271 271 51863 1 . CYS 272 272 51863 1 . GLU 273 273 51863 1 . GLU 274 274 51863 1 . HIS 275 275 51863 1 . GLN 276 276 51863 1 . LEU 277 277 51863 1 . CYS 278 278 51863 1 . VAL 279 279 51863 1 . VAL 280 280 51863 1 . ALA 281 281 51863 1 . VAL 282 282 51863 1 . LEU 283 283 51863 1 . PRO 284 284 51863 1 . HIS 285 285 51863 1 . ILE 286 286 51863 1 . LEU 287 287 51863 1 . ASP 288 288 51863 1 . THR 289 289 51863 1 . GLY 290 290 51863 1 . ALA 291 291 51863 1 . ALA 292 292 51863 1 . GLY 293 293 51863 1 . ARG 294 294 51863 1 . ASN 295 295 51863 1 . SER 296 296 51863 1 . TYR 297 297 51863 1 . LEU 298 298 51863 1 . GLU 299 299 51863 1 . VAL 300 300 51863 1 . LEU 301 301 51863 1 . LEU 302 302 51863 1 . LYS 303 303 51863 1 . LEU 304 304 51863 1 . ALA 305 305 51863 1 . ASP 306 306 51863 1 . LYS 307 307 51863 1 . TYR 308 308 51863 1 . LYS 309 309 51863 1 . LYS 310 310 51863 1 . LYS 311 311 51863 1 . MET 312 312 51863 1 . TRP 313 313 51863 1 . GLY 314 314 51863 1 . TRP 315 315 51863 1 . LEU 316 316 51863 1 . TRP 317 317 51863 1 . THR 318 318 51863 1 . GLU 319 319 51863 1 . ALA 320 320 51863 1 . GLY 321 321 51863 1 . ALA 322 322 51863 1 . GLN 323 323 51863 1 . SER 324 324 51863 1 . GLU 325 325 51863 1 . LEU 326 326 51863 1 . GLU 327 327 51863 1 . THR 328 328 51863 1 . ALA 329 329 51863 1 . LEU 330 330 51863 1 . GLY 331 331 51863 1 . ILE 332 332 51863 1 . GLY 333 333 51863 1 . GLY 334 334 51863 1 . PHE 335 335 51863 1 . GLY 336 336 51863 1 . TYR 337 337 51863 1 . PRO 338 338 51863 1 . ALA 339 339 51863 1 . MET 340 340 51863 1 . ALA 341 341 51863 1 . ALA 342 342 51863 1 . ILE 343 343 51863 1 . ASN 344 344 51863 1 . ALA 345 345 51863 1 . ARG 346 346 51863 1 . LYS 347 347 51863 1 . MET 348 348 51863 1 . LYS 349 349 51863 1 . PHE 350 350 51863 1 . ALA 351 351 51863 1 . LEU 352 352 51863 1 . LEU 353 353 51863 1 . LYS 354 354 51863 1 . GLY 355 355 51863 1 . SER 356 356 51863 1 . PHE 357 357 51863 1 . SER 358 358 51863 1 . GLU 359 359 51863 1 . GLN 360 360 51863 1 . GLY 361 361 51863 1 . ILE 362 362 51863 1 . ASN 363 363 51863 1 . GLU 364 364 51863 1 . PHE 365 365 51863 1 . LEU 366 366 51863 1 . ARG 367 367 51863 1 . GLU 368 368 51863 1 . LEU 369 369 51863 1 . SER 370 370 51863 1 . PHE 371 371 51863 1 . GLY 372 372 51863 1 . ARG 373 373 51863 1 . GLY 374 374 51863 1 . SER 375 375 51863 1 . THR 376 376 51863 1 . ALA 377 377 51863 1 . PRO 378 378 51863 1 . VAL 379 379 51863 1 . GLY 380 380 51863 1 . GLY 381 381 51863 1 . GLY 382 382 51863 1 . ALA 383 383 51863 1 . PHE 384 384 51863 1 . PRO 385 385 51863 1 . THR 386 386 51863 1 . ILE 387 387 51863 1 . VAL 388 388 51863 1 . GLU 389 389 51863 1 . ARG 390 390 51863 1 . GLU 391 391 51863 1 . PRO 392 392 51863 1 . TRP 393 393 51863 1 . ASP 394 394 51863 1 . GLY 395 395 51863 1 . ARG 396 396 51863 1 . ASP 397 397 51863 1 . GLY 398 398 51863 1 . GLU 399 399 51863 1 . LEU 400 400 51863 1 . PRO 401 401 51863 1 . VAL 402 402 51863 1 . GLU 403 403 51863 1 . ASP 404 404 51863 1 . ASP 405 405 51863 1 . ILE 406 406 51863 1 . ASP 407 407 51863 1 . LEU 408 408 51863 1 . SER 409 409 51863 1 . ASP 410 410 51863 1 . VAL 411 411 51863 1 . GLU 412 412 51863 1 . LEU 413 413 51863 1 . ASP 414 414 51863 1 . ASP 415 415 51863 1 . LEU 416 416 51863 1 . GLY 417 417 51863 1 . LYS 418 418 51863 1 . ASP 419 419 51863 1 . GLU 420 420 51863 1 . LEU 421 421 51863 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 51863 _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 . . . . . . . . . . . . . 51863 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 51863 _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 . . . 51863 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51863 _Sample.ID 1 _Sample.Name PDIA6 _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 '[U-12C; U-15N; U-2H; 99% 1H13C-Met E,Val G2,Leu D2]' . . 1 $entity_1 . . 500 . . uM . . . . 51863 1 2 D2O [U-2H] . . . . . . 5 . . % . . . . 51863 1 3 DSS 'natural abundance' . . . . . . 1 . . mM . . . . 51863 1 4 HEPES 'natural abundance' . . . . . . 25 . . mM . . . . 51863 1 5 'potassium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 51863 1 6 'magnesium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 51863 1 7 TCEP 'natural abundance' . . . . . . 10 . . mM . . . . 51863 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 51863 _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 51863 1 pH 7.5 . pH 51863 1 pressure 1 . atm 51863 1 temperature 310 . K 51863 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51863 _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' . 51863 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 51863 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Ascend 600' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51863 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-13C HMQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51863 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 51863 _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 . . . . . 51863 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 51863 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'PDIA6 MLVpS methyl group assignment' _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 'state A' _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-13C HMQC' . . . 51863 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 . . 51863 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 11 11 LEU HD21 H 1 0.44086 . . . . . . . . 30 LEU MD2 . 51863 1 2 . 1 . 1 11 11 LEU HD22 H 1 0.44086 . . . . . . . . 30 LEU MD2 . 51863 1 3 . 1 . 1 11 11 LEU HD23 H 1 0.44086 . . . . . . . . 30 LEU MD2 . 51863 1 4 . 1 . 1 11 11 LEU CD2 C 13 22.76097 . . . . . . . . 30 LEU CD2 . 51863 1 5 . 1 . 1 20 20 VAL HG21 H 1 -1.46004 . . . . . . . . 39 VAL MG2 . 51863 1 6 . 1 . 1 20 20 VAL HG22 H 1 -1.46004 . . . . . . . . 39 VAL MG2 . 51863 1 7 . 1 . 1 20 20 VAL HG23 H 1 -1.46004 . . . . . . . . 39 VAL MG2 . 51863 1 8 . 1 . 1 20 20 VAL CG2 C 13 19.988 . . . . . . . . 39 VAL CG2 . 51863 1 9 . 1 . 1 26 26 LEU HD21 H 1 0.93226 . . . . . . . . 45 LEU MD2 . 51863 1 10 . 1 . 1 26 26 LEU HD22 H 1 0.93226 . . . . . . . . 45 LEU MD2 . 51863 1 11 . 1 . 1 26 26 LEU HD23 H 1 0.93226 . . . . . . . . 45 LEU MD2 . 51863 1 12 . 1 . 1 26 26 LEU CD2 C 13 27.3506 . . . . . . . . 45 LEU CD2 . 51863 1 13 . 1 . 1 28 28 LEU HD21 H 1 0.71558 . . . . . . . . 47 LEU MD2 . 51863 1 14 . 1 . 1 28 28 LEU HD22 H 1 0.71558 . . . . . . . . 47 LEU MD2 . 51863 1 15 . 1 . 1 28 28 LEU HD23 H 1 0.71558 . . . . . . . . 47 LEU MD2 . 51863 1 16 . 1 . 1 28 28 LEU CD2 C 13 24.77598 . . . . . . . . 47 LEU CD2 . 51863 1 17 . 1 . 1 42 42 LEU HD21 H 1 0.73961 . . . . . . . . 61 LEU MD2 . 51863 1 18 . 1 . 1 42 42 LEU HD22 H 1 0.73961 . . . . . . . . 61 LEU MD2 . 51863 1 19 . 1 . 1 42 42 LEU HD23 H 1 0.73961 . . . . . . . . 61 LEU MD2 . 51863 1 20 . 1 . 1 42 42 LEU CD2 C 13 26.21957 . . . . . . . . 61 LEU CD2 . 51863 1 21 . 1 . 1 53 53 LEU HD21 H 1 0.81512 . . . . . . . . 72 LEU MD2 . 51863 1 22 . 1 . 1 53 53 LEU HD22 H 1 0.81512 . . . . . . . . 72 LEU MD2 . 51863 1 23 . 1 . 1 53 53 LEU HD23 H 1 0.81512 . . . . . . . . 72 LEU MD2 . 51863 1 24 . 1 . 1 53 53 LEU CD2 C 13 24.27179 . . . . . . . . 72 LEU CD2 . 51863 1 25 . 1 . 1 56 56 VAL HG21 H 1 1.09774 . . . . . . . . 75 VAL MG2 . 51863 1 26 . 1 . 1 56 56 VAL HG22 H 1 1.09774 . . . . . . . . 75 VAL MG2 . 51863 1 27 . 1 . 1 56 56 VAL HG23 H 1 1.09774 . . . . . . . . 75 VAL MG2 . 51863 1 28 . 1 . 1 56 56 VAL CG2 C 13 22.27972 . . . . . . . . 75 VAL CG2 . 51863 1 29 . 1 . 1 57 57 VAL HG21 H 1 0.61 . . . . . . . . 76 VAL MG2 . 51863 1 30 . 1 . 1 57 57 VAL HG22 H 1 0.61 . . . . . . . . 76 VAL MG2 . 51863 1 31 . 1 . 1 57 57 VAL HG23 H 1 0.61 . . . . . . . . 76 VAL MG2 . 51863 1 32 . 1 . 1 57 57 VAL CG2 C 13 21.78158 . . . . . . . . 76 VAL CG2 . 51863 1 33 . 1 . 1 59 59 VAL HG21 H 1 0.37397 . . . . . . . . 78 VAL MG2 . 51863 1 34 . 1 . 1 59 59 VAL HG22 H 1 0.37397 . . . . . . . . 78 VAL MG2 . 51863 1 35 . 1 . 1 59 59 VAL HG23 H 1 0.37397 . . . . . . . . 78 VAL MG2 . 51863 1 36 . 1 . 1 59 59 VAL CG2 C 13 21.78912 . . . . . . . . 78 VAL CG2 . 51863 1 37 . 1 . 1 62 62 VAL HG21 H 1 0.5322 . . . . . . . . 81 VAL MG2 . 51863 1 38 . 1 . 1 62 62 VAL HG22 H 1 0.5322 . . . . . . . . 81 VAL MG2 . 51863 1 39 . 1 . 1 62 62 VAL HG23 H 1 0.5322 . . . . . . . . 81 VAL MG2 . 51863 1 40 . 1 . 1 62 62 VAL CG2 C 13 21.69625 . . . . . . . . 81 VAL CG2 . 51863 1 41 . 1 . 1 70 70 LEU HD21 H 1 0.45496 . . . . . . . . 89 LEU MD2 . 51863 1 42 . 1 . 1 70 70 LEU HD22 H 1 0.45496 . . . . . . . . 89 LEU MD2 . 51863 1 43 . 1 . 1 70 70 LEU HD23 H 1 0.45496 . . . . . . . . 89 LEU MD2 . 51863 1 44 . 1 . 1 70 70 LEU CD2 C 13 23.92541 . . . . . . . . 89 LEU CD2 . 51863 1 45 . 1 . 1 76 76 VAL HG21 H 1 0.66897 . . . . . . . . 95 VAL MG2 . 51863 1 46 . 1 . 1 76 76 VAL HG22 H 1 0.66897 . . . . . . . . 95 VAL MG2 . 51863 1 47 . 1 . 1 76 76 VAL HG23 H 1 0.66897 . . . . . . . . 95 VAL MG2 . 51863 1 48 . 1 . 1 76 76 VAL CG2 C 13 22.06916 . . . . . . . . 95 VAL CG2 . 51863 1 49 . 1 . 1 109 109 LEU HD21 H 1 0.8082 . . . . . . . . 128 LEU MD2 . 51863 1 50 . 1 . 1 109 109 LEU HD22 H 1 0.8082 . . . . . . . . 128 LEU MD2 . 51863 1 51 . 1 . 1 109 109 LEU HD23 H 1 0.8082 . . . . . . . . 128 LEU MD2 . 51863 1 52 . 1 . 1 109 109 LEU CD2 C 13 26.26533 . . . . . . . . 128 LEU CD2 . 51863 1 53 . 1 . 1 112 112 LEU HD21 H 1 0.93454 . . . . . . . . 131 LEU MD2 . 51863 1 54 . 1 . 1 112 112 LEU HD22 H 1 0.93454 . . . . . . . . 131 LEU MD2 . 51863 1 55 . 1 . 1 112 112 LEU HD23 H 1 0.93454 . . . . . . . . 131 LEU MD2 . 51863 1 56 . 1 . 1 112 112 LEU CD2 C 13 25.62682 . . . . . . . . 131 LEU CD2 . 51863 1 57 . 1 . 1 115 115 LEU HD21 H 1 0.75135 . . . . . . . . 134 LEU MD2 . 51863 1 58 . 1 . 1 115 115 LEU HD22 H 1 0.75135 . . . . . . . . 134 LEU MD2 . 51863 1 59 . 1 . 1 115 115 LEU HD23 H 1 0.75135 . . . . . . . . 134 LEU MD2 . 51863 1 60 . 1 . 1 115 115 LEU CD2 C 13 21.59523 . . . . . . . . 134 LEU CD2 . 51863 1 61 . 1 . 1 116 116 VAL HG21 H 1 0.84255 . . . . . . . . 135 VAL MG2 . 51863 1 62 . 1 . 1 116 116 VAL HG22 H 1 0.84255 . . . . . . . . 135 VAL MG2 . 51863 1 63 . 1 . 1 116 116 VAL HG23 H 1 0.84255 . . . . . . . . 135 VAL MG2 . 51863 1 64 . 1 . 1 116 116 VAL CG2 C 13 20.31734 . . . . . . . . 135 VAL CG2 . 51863 1 65 . 1 . 1 143 143 VAL HG21 H 1 0.97413 . . . . . . . . 162 VAL MG2 . 51863 1 66 . 1 . 1 143 143 VAL HG22 H 1 0.97413 . . . . . . . . 162 VAL MG2 . 51863 1 67 . 1 . 1 143 143 VAL HG23 H 1 0.97413 . . . . . . . . 162 VAL MG2 . 51863 1 68 . 1 . 1 143 143 VAL CG2 C 13 22.44398 . . . . . . . . 162 VAL CG2 . 51863 1 69 . 1 . 1 146 146 LEU HD21 H 1 0.71012 . . . . . . . . 165 LEU MD2 . 51863 1 70 . 1 . 1 146 146 LEU HD22 H 1 0.71012 . . . . . . . . 165 LEU MD2 . 51863 1 71 . 1 . 1 146 146 LEU HD23 H 1 0.71012 . . . . . . . . 165 LEU MD2 . 51863 1 72 . 1 . 1 146 146 LEU CD2 C 13 23.32104 . . . . . . . . 165 LEU CD2 . 51863 1 73 . 1 . 1 155 155 VAL HG21 H 1 1.04706 . . . . . . . . 174 VAL MG2 . 51863 1 74 . 1 . 1 155 155 VAL HG22 H 1 1.04706 . . . . . . . . 174 VAL MG2 . 51863 1 75 . 1 . 1 155 155 VAL HG23 H 1 1.04706 . . . . . . . . 174 VAL MG2 . 51863 1 76 . 1 . 1 155 155 VAL CG2 C 13 22.63343 . . . . . . . . 174 VAL CG2 . 51863 1 77 . 1 . 1 156 156 LEU HD21 H 1 0.31687 . . . . . . . . 175 LEU MD2 . 51863 1 78 . 1 . 1 156 156 LEU HD22 H 1 0.31687 . . . . . . . . 175 LEU MD2 . 51863 1 79 . 1 . 1 156 156 LEU HD23 H 1 0.31687 . . . . . . . . 175 LEU MD2 . 51863 1 80 . 1 . 1 156 156 LEU CD2 C 13 21.40053 . . . . . . . . 175 LEU CD2 . 51863 1 81 . 1 . 1 163 163 MET HE1 H 1 1.74581 . . . . . . . . 182 MET ME . 51863 1 82 . 1 . 1 163 163 MET HE2 H 1 1.74581 . . . . . . . . 182 MET ME . 51863 1 83 . 1 . 1 163 163 MET HE3 H 1 1.74581 . . . . . . . . 182 MET ME . 51863 1 84 . 1 . 1 163 163 MET CE C 13 15.89473 . . . . . . . . 182 MET CE . 51863 1 85 . 1 . 1 164 164 VAL HG21 H 1 1.0515 . . . . . . . . 183 VAL MG2 . 51863 1 86 . 1 . 1 164 164 VAL HG22 H 1 1.0515 . . . . . . . . 183 VAL MG2 . 51863 1 87 . 1 . 1 164 164 VAL HG23 H 1 1.0515 . . . . . . . . 183 VAL MG2 . 51863 1 88 . 1 . 1 164 164 VAL CG2 C 13 21.21801 . . . . . . . . 183 VAL CG2 . 51863 1 89 . 1 . 1 177 177 LEU HD21 H 1 0.75461 . . . . . . . . 196 LEU MD2 . 51863 1 90 . 1 . 1 177 177 LEU HD22 H 1 0.75461 . . . . . . . . 196 LEU MD2 . 51863 1 91 . 1 . 1 177 177 LEU HD23 H 1 0.75461 . . . . . . . . 196 LEU MD2 . 51863 1 92 . 1 . 1 177 177 LEU CD2 C 13 26.08515 . . . . . . . . 196 LEU CD2 . 51863 1 93 . 1 . 1 188 188 VAL HG21 H 1 0.82167 . . . . . . . . 207 VAL MG2 . 51863 1 94 . 1 . 1 188 188 VAL HG22 H 1 0.82167 . . . . . . . . 207 VAL MG2 . 51863 1 95 . 1 . 1 188 188 VAL HG23 H 1 0.82167 . . . . . . . . 207 VAL MG2 . 51863 1 96 . 1 . 1 188 188 VAL CG2 C 13 25.42755 . . . . . . . . 207 VAL CG2 . 51863 1 97 . 1 . 1 196 196 VAL HG21 H 1 0.96975 . . . . . . . . 215 VAL MG2 . 51863 1 98 . 1 . 1 196 196 VAL HG22 H 1 0.96975 . . . . . . . . 215 VAL MG2 . 51863 1 99 . 1 . 1 196 196 VAL HG23 H 1 0.96975 . . . . . . . . 215 VAL MG2 . 51863 1 100 . 1 . 1 196 196 VAL CG2 C 13 20.222 . . . . . . . . 215 VAL CG2 . 51863 1 101 . 1 . 1 198 198 LEU HD21 H 1 -0.57266 . . . . . . . . 217 LEU MD2 . 51863 1 102 . 1 . 1 198 198 LEU HD22 H 1 -0.57266 . . . . . . . . 217 LEU MD2 . 51863 1 103 . 1 . 1 198 198 LEU HD23 H 1 -0.57266 . . . . . . . . 217 LEU MD2 . 51863 1 104 . 1 . 1 198 198 LEU CD2 C 13 24.38541 . . . . . . . . 217 LEU CD2 . 51863 1 105 . 1 . 1 201 201 VAL HG21 H 1 -1.38273 . . . . . . . . 220 VAL MG2 . 51863 1 106 . 1 . 1 201 201 VAL HG22 H 1 -1.38273 . . . . . . . . 220 VAL MG2 . 51863 1 107 . 1 . 1 201 201 VAL HG23 H 1 -1.38273 . . . . . . . . 220 VAL MG2 . 51863 1 108 . 1 . 1 201 201 VAL CG2 C 13 20.32219 . . . . . . . . 220 VAL CG2 . 51863 1 109 . 1 . 1 205 205 VAL HG21 H 1 0.94022 . . . . . . . . 224 VAL MG2 . 51863 1 110 . 1 . 1 205 205 VAL HG22 H 1 0.94022 . . . . . . . . 224 VAL MG2 . 51863 1 111 . 1 . 1 205 205 VAL HG23 H 1 0.94022 . . . . . . . . 224 VAL MG2 . 51863 1 112 . 1 . 1 205 205 VAL CG2 C 13 20.67397 . . . . . . . . 224 VAL CG2 . 51863 1 113 . 1 . 1 208 208 VAL HG21 H 1 0.51084 . . . . . . . . 227 VAL MG2 . 51863 1 114 . 1 . 1 208 208 VAL HG22 H 1 0.51084 . . . . . . . . 227 VAL MG2 . 51863 1 115 . 1 . 1 208 208 VAL HG23 H 1 0.51084 . . . . . . . . 227 VAL MG2 . 51863 1 116 . 1 . 1 208 208 VAL CG2 C 13 21.27448 . . . . . . . . 227 VAL CG2 . 51863 1 117 . 1 . 1 209 209 LEU HD21 H 1 0.99393 . . . . . . . . 228 LEU MD2 . 51863 1 118 . 1 . 1 209 209 LEU HD22 H 1 0.99393 . . . . . . . . 228 LEU MD2 . 51863 1 119 . 1 . 1 209 209 LEU HD23 H 1 0.99393 . . . . . . . . 228 LEU MD2 . 51863 1 120 . 1 . 1 209 209 LEU CD2 C 13 22.14779 . . . . . . . . 228 LEU CD2 . 51863 1 121 . 1 . 1 231 231 VAL HG21 H 1 1.16359 . . . . . . . . 250 VAL MG2 . 51863 1 122 . 1 . 1 231 231 VAL HG22 H 1 1.16359 . . . . . . . . 250 VAL MG2 . 51863 1 123 . 1 . 1 231 231 VAL HG23 H 1 1.16359 . . . . . . . . 250 VAL MG2 . 51863 1 124 . 1 . 1 231 231 VAL CG2 C 13 21.70311 . . . . . . . . 250 VAL CG2 . 51863 1 125 . 1 . 1 243 243 VAL HG21 H 1 1.0805 . . . . . . . . 262 VAL MG2 . 51863 1 126 . 1 . 1 243 243 VAL HG22 H 1 1.0805 . . . . . . . . 262 VAL MG2 . 51863 1 127 . 1 . 1 243 243 VAL HG23 H 1 1.0805 . . . . . . . . 262 VAL MG2 . 51863 1 128 . 1 . 1 243 243 VAL CG2 C 13 23.62175 . . . . . . . . 262 VAL CG2 . 51863 1 129 . 1 . 1 247 247 LEU HD21 H 1 0.73705 . . . . . . . . 266 LEU MD2 . 51863 1 130 . 1 . 1 247 247 LEU HD22 H 1 0.73705 . . . . . . . . 266 LEU MD2 . 51863 1 131 . 1 . 1 247 247 LEU HD23 H 1 0.73705 . . . . . . . . 266 LEU MD2 . 51863 1 132 . 1 . 1 247 247 LEU CD2 C 13 21.92026 . . . . . . . . 266 LEU CD2 . 51863 1 133 . 1 . 1 249 249 LEU HD21 H 1 0.99811 . . . . . . . . 268 LEU MD2 . 51863 1 134 . 1 . 1 249 249 LEU HD22 H 1 0.99811 . . . . . . . . 268 LEU MD2 . 51863 1 135 . 1 . 1 249 249 LEU HD23 H 1 0.99811 . . . . . . . . 268 LEU MD2 . 51863 1 136 . 1 . 1 249 249 LEU CD2 C 13 23.08749 . . . . . . . . 268 LEU CD2 . 51863 1 137 . 1 . 1 259 259 LEU HD21 H 1 0.88638 . . . . . . . . 278 LEU MD2 . 51863 1 138 . 1 . 1 259 259 LEU HD22 H 1 0.88638 . . . . . . . . 278 LEU MD2 . 51863 1 139 . 1 . 1 259 259 LEU HD23 H 1 0.88638 . . . . . . . . 278 LEU MD2 . 51863 1 140 . 1 . 1 259 259 LEU CD2 C 13 26.68469 . . . . . . . . 278 LEU CD2 . 51863 1 141 . 1 . 1 260 260 LEU HD21 H 1 1.02382 . . . . . . . . 279 LEU MD2 . 51863 1 142 . 1 . 1 260 260 LEU HD22 H 1 1.02382 . . . . . . . . 279 LEU MD2 . 51863 1 143 . 1 . 1 260 260 LEU HD23 H 1 1.02382 . . . . . . . . 279 LEU MD2 . 51863 1 144 . 1 . 1 260 260 LEU CD2 C 13 23.34441 . . . . . . . . 279 LEU CD2 . 51863 1 145 . 1 . 1 277 277 LEU HD21 H 1 0.23297 . . . . . . . . 296 LEU MD2 . 51863 1 146 . 1 . 1 277 277 LEU HD22 H 1 0.23297 . . . . . . . . 296 LEU MD2 . 51863 1 147 . 1 . 1 277 277 LEU HD23 H 1 0.23297 . . . . . . . . 296 LEU MD2 . 51863 1 148 . 1 . 1 277 277 LEU CD2 C 13 22.51763 . . . . . . . . 296 LEU CD2 . 51863 1 149 . 1 . 1 279 279 VAL HG21 H 1 -0.1909 . . . . . . . . 298 VAL MG2 . 51863 1 150 . 1 . 1 279 279 VAL HG22 H 1 -0.1909 . . . . . . . . 298 VAL MG2 . 51863 1 151 . 1 . 1 279 279 VAL HG23 H 1 -0.1909 . . . . . . . . 298 VAL MG2 . 51863 1 152 . 1 . 1 279 279 VAL CG2 C 13 19.67776 . . . . . . . . 298 VAL CG2 . 51863 1 153 . 1 . 1 280 280 VAL HG21 H 1 0.82907 . . . . . . . . 299 VAL MG2 . 51863 1 154 . 1 . 1 280 280 VAL HG22 H 1 0.82907 . . . . . . . . 299 VAL MG2 . 51863 1 155 . 1 . 1 280 280 VAL HG23 H 1 0.82907 . . . . . . . . 299 VAL MG2 . 51863 1 156 . 1 . 1 280 280 VAL CG2 C 13 21.00612 . . . . . . . . 299 VAL CG2 . 51863 1 157 . 1 . 1 282 282 VAL HG21 H 1 0.7267 . . . . . . . . 301 VAL MG2 . 51863 1 158 . 1 . 1 282 282 VAL HG22 H 1 0.7267 . . . . . . . . 301 VAL MG2 . 51863 1 159 . 1 . 1 282 282 VAL HG23 H 1 0.7267 . . . . . . . . 301 VAL MG2 . 51863 1 160 . 1 . 1 282 282 VAL CG2 C 13 19.35205 . . . . . . . . 301 VAL CG2 . 51863 1 161 . 1 . 1 283 283 LEU HD21 H 1 0.46989 . . . . . . . . 302 LEU MD2 . 51863 1 162 . 1 . 1 283 283 LEU HD22 H 1 0.46989 . . . . . . . . 302 LEU MD2 . 51863 1 163 . 1 . 1 283 283 LEU HD23 H 1 0.46989 . . . . . . . . 302 LEU MD2 . 51863 1 164 . 1 . 1 283 283 LEU CD2 C 13 22.18273 . . . . . . . . 302 LEU CD2 . 51863 1 165 . 1 . 1 287 287 LEU HD21 H 1 0.97233 . . . . . . . . 306 LEU MD2 . 51863 1 166 . 1 . 1 287 287 LEU HD22 H 1 0.97233 . . . . . . . . 306 LEU MD2 . 51863 1 167 . 1 . 1 287 287 LEU HD23 H 1 0.97233 . . . . . . . . 306 LEU MD2 . 51863 1 168 . 1 . 1 287 287 LEU CD2 C 13 22.40043 . . . . . . . . 306 LEU CD2 . 51863 1 169 . 1 . 1 298 298 LEU HD21 H 1 -0.26189 . . . . . . . . 317 LEU MD2 . 51863 1 170 . 1 . 1 298 298 LEU HD22 H 1 -0.26189 . . . . . . . . 317 LEU MD2 . 51863 1 171 . 1 . 1 298 298 LEU HD23 H 1 -0.26189 . . . . . . . . 317 LEU MD2 . 51863 1 172 . 1 . 1 298 298 LEU CD2 C 13 20.78178 . . . . . . . . 317 LEU CD2 . 51863 1 173 . 1 . 1 300 300 VAL HG21 H 1 1.28181 . . . . . . . . 319 VAL MG2 . 51863 1 174 . 1 . 1 300 300 VAL HG22 H 1 1.28181 . . . . . . . . 319 VAL MG2 . 51863 1 175 . 1 . 1 300 300 VAL HG23 H 1 1.28181 . . . . . . . . 319 VAL MG2 . 51863 1 176 . 1 . 1 300 300 VAL CG2 C 13 23.0069 . . . . . . . . 319 VAL CG2 . 51863 1 177 . 1 . 1 301 301 LEU HD21 H 1 1.05974 . . . . . . . . 320 LEU MD2 . 51863 1 178 . 1 . 1 301 301 LEU HD22 H 1 1.05974 . . . . . . . . 320 LEU MD2 . 51863 1 179 . 1 . 1 301 301 LEU HD23 H 1 1.05974 . . . . . . . . 320 LEU MD2 . 51863 1 180 . 1 . 1 301 301 LEU CD2 C 13 23.04845 . . . . . . . . 320 LEU CD2 . 51863 1 181 . 1 . 1 302 302 LEU HD21 H 1 0.89296 . . . . . . . . 321 LEU MD2 . 51863 1 182 . 1 . 1 302 302 LEU HD22 H 1 0.89296 . . . . . . . . 321 LEU MD2 . 51863 1 183 . 1 . 1 302 302 LEU HD23 H 1 0.89296 . . . . . . . . 321 LEU MD2 . 51863 1 184 . 1 . 1 302 302 LEU CD2 C 13 24.03205 . . . . . . . . 321 LEU CD2 . 51863 1 185 . 1 . 1 304 304 LEU HD21 H 1 1.16546 . . . . . . . . 323 LEU MD2 . 51863 1 186 . 1 . 1 304 304 LEU HD22 H 1 1.16546 . . . . . . . . 323 LEU MD2 . 51863 1 187 . 1 . 1 304 304 LEU HD23 H 1 1.16546 . . . . . . . . 323 LEU MD2 . 51863 1 188 . 1 . 1 304 304 LEU CD2 C 13 23.16742 . . . . . . . . 323 LEU CD2 . 51863 1 189 . 1 . 1 312 312 MET HE1 H 1 2.13661 . . . . . . . . 331 MET ME . 51863 1 190 . 1 . 1 312 312 MET HE2 H 1 2.13661 . . . . . . . . 331 MET ME . 51863 1 191 . 1 . 1 312 312 MET HE3 H 1 2.13661 . . . . . . . . 331 MET ME . 51863 1 192 . 1 . 1 312 312 MET CE C 13 17.21576 . . . . . . . . 331 MET CE . 51863 1 193 . 1 . 1 316 316 LEU HD21 H 1 1.08717 . . . . . . . . 335 LEU MD2 . 51863 1 194 . 1 . 1 316 316 LEU HD22 H 1 1.08717 . . . . . . . . 335 LEU MD2 . 51863 1 195 . 1 . 1 316 316 LEU HD23 H 1 1.08717 . . . . . . . . 335 LEU MD2 . 51863 1 196 . 1 . 1 316 316 LEU CD2 C 13 24.19206 . . . . . . . . 335 LEU CD2 . 51863 1 197 . 1 . 1 326 326 LEU HD21 H 1 0.67583 . . . . . . . . 345 LEU MD2 . 51863 1 198 . 1 . 1 326 326 LEU HD22 H 1 0.67583 . . . . . . . . 345 LEU MD2 . 51863 1 199 . 1 . 1 326 326 LEU HD23 H 1 0.67583 . . . . . . . . 345 LEU MD2 . 51863 1 200 . 1 . 1 326 326 LEU CD2 C 13 25.53842 . . . . . . . . 345 LEU CD2 . 51863 1 201 . 1 . 1 330 330 LEU HD21 H 1 -0.08628 . . . . . . . . 349 LEU MD2 . 51863 1 202 . 1 . 1 330 330 LEU HD22 H 1 -0.08628 . . . . . . . . 349 LEU MD2 . 51863 1 203 . 1 . 1 330 330 LEU HD23 H 1 -0.08628 . . . . . . . . 349 LEU MD2 . 51863 1 204 . 1 . 1 330 330 LEU CD2 C 13 21.05111 . . . . . . . . 349 LEU CD2 . 51863 1 205 . 1 . 1 340 340 MET HE1 H 1 2.01332 . . . . . . . . 359 MET ME . 51863 1 206 . 1 . 1 340 340 MET HE2 H 1 2.01332 . . . . . . . . 359 MET ME . 51863 1 207 . 1 . 1 340 340 MET HE3 H 1 2.01332 . . . . . . . . 359 MET ME . 51863 1 208 . 1 . 1 340 340 MET CE C 13 18.66282 . . . . . . . . 359 MET CE . 51863 1 209 . 1 . 1 348 348 MET HE1 H 1 2.09217 . . . . . . . . 367 MET ME . 51863 1 210 . 1 . 1 348 348 MET HE2 H 1 2.09217 . . . . . . . . 367 MET ME . 51863 1 211 . 1 . 1 348 348 MET HE3 H 1 2.09217 . . . . . . . . 367 MET ME . 51863 1 212 . 1 . 1 348 348 MET CE C 13 16.629 . . . . . . . . 367 MET CE . 51863 1 213 . 1 . 1 352 352 LEU HD21 H 1 1.10631 . . . . . . . . 371 LEU MD2 . 51863 1 214 . 1 . 1 352 352 LEU HD22 H 1 1.10631 . . . . . . . . 371 LEU MD2 . 51863 1 215 . 1 . 1 352 352 LEU HD23 H 1 1.10631 . . . . . . . . 371 LEU MD2 . 51863 1 216 . 1 . 1 352 352 LEU CD2 C 13 25.26084 . . . . . . . . 371 LEU CD2 . 51863 1 217 . 1 . 1 353 353 LEU HD21 H 1 0.73944 . . . . . . . . 372 LEU MD2 . 51863 1 218 . 1 . 1 353 353 LEU HD22 H 1 0.73944 . . . . . . . . 372 LEU MD2 . 51863 1 219 . 1 . 1 353 353 LEU HD23 H 1 0.73944 . . . . . . . . 372 LEU MD2 . 51863 1 220 . 1 . 1 353 353 LEU CD2 C 13 26.57472 . . . . . . . . 372 LEU CD2 . 51863 1 221 . 1 . 1 366 366 LEU HD21 H 1 0.55747 . . . . . . . . 385 LEU MD2 . 51863 1 222 . 1 . 1 366 366 LEU HD22 H 1 0.55747 . . . . . . . . 385 LEU MD2 . 51863 1 223 . 1 . 1 366 366 LEU HD23 H 1 0.55747 . . . . . . . . 385 LEU MD2 . 51863 1 224 . 1 . 1 366 366 LEU CD2 C 13 21.02119 . . . . . . . . 385 LEU CD2 . 51863 1 225 . 1 . 1 369 369 LEU HD21 H 1 0.21389 . . . . . . . . 388 LEU MD2 . 51863 1 226 . 1 . 1 369 369 LEU HD22 H 1 0.21389 . . . . . . . . 388 LEU MD2 . 51863 1 227 . 1 . 1 369 369 LEU HD23 H 1 0.21389 . . . . . . . . 388 LEU MD2 . 51863 1 228 . 1 . 1 369 369 LEU CD2 C 13 24.41646 . . . . . . . . 388 LEU CD2 . 51863 1 229 . 1 . 1 379 379 VAL HG21 H 1 0.74245 . . . . . . . . 398 VAL MG2 . 51863 1 230 . 1 . 1 379 379 VAL HG22 H 1 0.74245 . . . . . . . . 398 VAL MG2 . 51863 1 231 . 1 . 1 379 379 VAL HG23 H 1 0.74245 . . . . . . . . 398 VAL MG2 . 51863 1 232 . 1 . 1 379 379 VAL CG2 C 13 22.19136 . . . . . . . . 398 VAL CG2 . 51863 1 233 . 1 . 1 388 388 VAL HG21 H 1 1.00936 . . . . . . . . 407 VAL MG2 . 51863 1 234 . 1 . 1 388 388 VAL HG22 H 1 1.00936 . . . . . . . . 407 VAL MG2 . 51863 1 235 . 1 . 1 388 388 VAL HG23 H 1 1.00936 . . . . . . . . 407 VAL MG2 . 51863 1 236 . 1 . 1 388 388 VAL CG2 C 13 19.52478 . . . . . . . . 407 VAL CG2 . 51863 1 237 . 1 . 1 400 400 LEU HD21 H 1 0.99902 . . . . . . . . 419 LEU MD2 . 51863 1 238 . 1 . 1 400 400 LEU HD22 H 1 0.99902 . . . . . . . . 419 LEU MD2 . 51863 1 239 . 1 . 1 400 400 LEU HD23 H 1 0.99902 . . . . . . . . 419 LEU MD2 . 51863 1 240 . 1 . 1 400 400 LEU CD2 C 13 23.59351 . . . . . . . . 419 LEU CD2 . 51863 1 241 . 1 . 1 402 402 VAL HG21 H 1 1.01899 . . . . . . . . 421 VAL MG2 . 51863 1 242 . 1 . 1 402 402 VAL HG22 H 1 1.01899 . . . . . . . . 421 VAL MG2 . 51863 1 243 . 1 . 1 402 402 VAL HG23 H 1 1.01899 . . . . . . . . 421 VAL MG2 . 51863 1 244 . 1 . 1 402 402 VAL CG2 C 13 20.39049 . . . . . . . . 421 VAL CG2 . 51863 1 245 . 1 . 1 411 411 VAL HG21 H 1 0.98956 . . . . . . . . 430 VAL MG2 . 51863 1 246 . 1 . 1 411 411 VAL HG22 H 1 0.98956 . . . . . . . . 430 VAL MG2 . 51863 1 247 . 1 . 1 411 411 VAL HG23 H 1 0.98956 . . . . . . . . 430 VAL MG2 . 51863 1 248 . 1 . 1 411 411 VAL CG2 C 13 20.33465 . . . . . . . . 430 VAL CG2 . 51863 1 249 . 1 . 1 421 421 LEU HD21 H 1 0.9186 . . . . . . . . 440 LEU MD2 . 51863 1 250 . 1 . 1 421 421 LEU HD22 H 1 0.9186 . . . . . . . . 440 LEU MD2 . 51863 1 251 . 1 . 1 421 421 LEU HD23 H 1 0.9186 . . . . . . . . 440 LEU MD2 . 51863 1 252 . 1 . 1 421 421 LEU CD2 C 13 23.48403 . . . . . . . . 440 LEU CD2 . 51863 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 51863 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'PDIA6 MLVpS methyl group assignment' _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 'state B' _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-13C HMQC' . . . 51863 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 . . 51863 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 . 1 279 279 VAL HG21 H 1 -0.12843 . . . . . . . . 298 VAL MG2 . 51863 2 2 . 1 . 1 279 279 VAL HG22 H 1 -0.12843 . . . . . . . . 298 VAL MG2 . 51863 2 3 . 1 . 1 279 279 VAL HG23 H 1 -0.12843 . . . . . . . . 298 VAL MG2 . 51863 2 4 . 1 . 1 279 279 VAL CG2 C 13 20.06348 . . . . . . . . 298 VAL CG2 . 51863 2 5 . 1 . 1 280 280 VAL HG21 H 1 0.79433 . . . . . . . . 299 VAL MG2 . 51863 2 6 . 1 . 1 280 280 VAL HG22 H 1 0.79433 . . . . . . . . 299 VAL MG2 . 51863 2 7 . 1 . 1 280 280 VAL HG23 H 1 0.79433 . . . . . . . . 299 VAL MG2 . 51863 2 8 . 1 . 1 280 280 VAL CG2 C 13 20.85878 . . . . . . . . 299 VAL CG2 . 51863 2 9 . 1 . 1 282 282 VAL HG21 H 1 0.73696 . . . . . . . . 301 VAL MG2 . 51863 2 10 . 1 . 1 282 282 VAL HG22 H 1 0.73696 . . . . . . . . 301 VAL MG2 . 51863 2 11 . 1 . 1 282 282 VAL HG23 H 1 0.73696 . . . . . . . . 301 VAL MG2 . 51863 2 12 . 1 . 1 282 282 VAL CG2 C 13 19.50117 . . . . . . . . 301 VAL CG2 . 51863 2 13 . 1 . 1 301 301 LEU HD21 H 1 1.05719 . . . . . . . . 320 LEU MD2 . 51863 2 14 . 1 . 1 301 301 LEU HD22 H 1 1.05719 . . . . . . . . 320 LEU MD2 . 51863 2 15 . 1 . 1 301 301 LEU HD23 H 1 1.05719 . . . . . . . . 320 LEU MD2 . 51863 2 16 . 1 . 1 301 301 LEU CD2 C 13 22.95934 . . . . . . . . 320 LEU CD2 . 51863 2 17 . 1 . 1 302 302 LEU HD21 H 1 0.88274 . . . . . . . . 321 LEU MD2 . 51863 2 18 . 1 . 1 302 302 LEU HD22 H 1 0.88274 . . . . . . . . 321 LEU MD2 . 51863 2 19 . 1 . 1 302 302 LEU HD23 H 1 0.88274 . . . . . . . . 321 LEU MD2 . 51863 2 20 . 1 . 1 302 302 LEU CD2 C 13 23.93782 . . . . . . . . 321 LEU CD2 . 51863 2 21 . 1 . 1 312 312 MET HE1 H 1 2.12152 . . . . . . . . 331 MET ME . 51863 2 22 . 1 . 1 312 312 MET HE2 H 1 2.12152 . . . . . . . . 331 MET ME . 51863 2 23 . 1 . 1 312 312 MET HE3 H 1 2.12152 . . . . . . . . 331 MET ME . 51863 2 24 . 1 . 1 312 312 MET CE C 13 17.16999 . . . . . . . . 331 MET CE . 51863 2 25 . 1 . 1 316 316 LEU HD21 H 1 1.0813 . . . . . . . . 335 LEU MD2 . 51863 2 26 . 1 . 1 316 316 LEU HD22 H 1 1.0813 . . . . . . . . 335 LEU MD2 . 51863 2 27 . 1 . 1 316 316 LEU HD23 H 1 1.0813 . . . . . . . . 335 LEU MD2 . 51863 2 28 . 1 . 1 316 316 LEU CD2 C 13 24.04443 . . . . . . . . 335 LEU CD2 . 51863 2 29 . 1 . 1 340 340 MET HE1 H 1 1.98743 . . . . . . . . 359 MET ME . 51863 2 30 . 1 . 1 340 340 MET HE2 H 1 1.98743 . . . . . . . . 359 MET ME . 51863 2 31 . 1 . 1 340 340 MET HE3 H 1 1.98743 . . . . . . . . 359 MET ME . 51863 2 32 . 1 . 1 340 340 MET CE C 13 18.66559 . . . . . . . . 359 MET CE . 51863 2 33 . 1 . 1 348 348 MET HE1 H 1 2.03577 . . . . . . . . 367 MET ME . 51863 2 34 . 1 . 1 348 348 MET HE2 H 1 2.03577 . . . . . . . . 367 MET ME . 51863 2 35 . 1 . 1 348 348 MET HE3 H 1 2.03577 . . . . . . . . 367 MET ME . 51863 2 36 . 1 . 1 348 348 MET CE C 13 16.55884 . . . . . . . . 367 MET CE . 51863 2 37 . 1 . 1 352 352 LEU HD21 H 1 1.12738 . . . . . . . . 371 LEU MD2 . 51863 2 38 . 1 . 1 352 352 LEU HD22 H 1 1.12738 . . . . . . . . 371 LEU MD2 . 51863 2 39 . 1 . 1 352 352 LEU HD23 H 1 1.12738 . . . . . . . . 371 LEU MD2 . 51863 2 40 . 1 . 1 352 352 LEU CD2 C 13 25.42193 . . . . . . . . 371 LEU CD2 . 51863 2 41 . 1 . 1 366 366 LEU HD21 H 1 0.53804 . . . . . . . . 385 LEU MD2 . 51863 2 42 . 1 . 1 366 366 LEU HD22 H 1 0.53804 . . . . . . . . 385 LEU MD2 . 51863 2 43 . 1 . 1 366 366 LEU HD23 H 1 0.53804 . . . . . . . . 385 LEU MD2 . 51863 2 44 . 1 . 1 366 366 LEU CD2 C 13 21.03768 . . . . . . . . 385 LEU CD2 . 51863 2 45 . 1 . 1 369 369 LEU HD21 H 1 0.00321 . . . . . . . . 388 LEU MD2 . 51863 2 46 . 1 . 1 369 369 LEU HD22 H 1 0.00321 . . . . . . . . 388 LEU MD2 . 51863 2 47 . 1 . 1 369 369 LEU HD23 H 1 0.00321 . . . . . . . . 388 LEU MD2 . 51863 2 48 . 1 . 1 369 369 LEU CD2 C 13 23.98683 . . . . . . . . 388 LEU CD2 . 51863 2 49 . 1 . 1 388 388 VAL HG21 H 1 1.00598 . . . . . . . . 407 VAL MG2 . 51863 2 50 . 1 . 1 388 388 VAL HG22 H 1 1.00598 . . . . . . . . 407 VAL MG2 . 51863 2 51 . 1 . 1 388 388 VAL HG23 H 1 1.00598 . . . . . . . . 407 VAL MG2 . 51863 2 52 . 1 . 1 388 388 VAL CG2 C 13 19.60028 . . . . . . . . 407 VAL CG2 . 51863 2 stop_ save_