data_26702 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Partial assignments of full-length (deltaAH)-NS5A protein from Hepatitis C Virus (Con1) produced in wheat germ cell-free system ; _BMRB_accession_number 26702 _BMRB_flat_file_name bmr26702.str _Entry_type original _Submission_date 2015-11-05 _Accession_date 2015-11-05 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; The data from this entry were obtained on a (deltaAH)-NS5A-D1D2D3 protein from Hepatitis C Virus (Con1) produced in wheat germ cell-free system. Only resonances from the domains 2 and 3 of the protein were detected. Due to phosphorylation on both Ser and Thr residues, the spectrum has multiple resonances for residues between 398-416, 427-441 and 432-437. These populations have varying intensities and were assigned as a major and three minor populations. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hanoulle Xavier . . 2 Sarrazin Stephane . . 3 Fogeron Marie-Laure . . 4 Badillo Aurelie . . 5 Cantrelle Francois-Xavier . . 6 Penin Francois . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 4 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 147 "13C chemical shifts" 469 "15N chemical shifts" 147 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-07-20 update BMRB 'update entry citation' 2017-06-19 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 16166 '1H, 15N and 13C backbone resonance assignments of domain 3 of the non-structural 5A (NS5A) protein from Hepatitis C Virus (Con1)' 16800 ; 1H, 15N and 13C backbone resonance assignments of domain 3 of the non-structural 5A (NS5A) protein from Hepatitis C Virus (Con1) in presence of 50%TFE ; 19055 '1H, 15N and 13C backbone resonance assignments of domain 2 of the non-structural 5A (NS5A) protein from Hepatitis C Virus (Con1)' stop_ _Original_release_date 2015-11-05 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Overall Structural Model of NS5A Protein from Hepatitis C Virus and Modulation by Mutations Confering Resistance of Virus Replication to Cyclosporin A ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28535337 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Badillo Aurelie . . 2 Receveur-Brechot Veronique . . 3 Sarrazin Stephane . . 4 Cantrelle Francois-Xavier X. . 5 Delolme Frederic . . 6 Fogeron Marie-Laure L. . 7 Molle Jennifer . . 8 Montserret Roland . . 9 Bockmann Anja . . 10 Bartenschlager Ralf . . 11 Lohmann Volker . . 12 Lippens Guy . . 13 Ricard-Blum Sylvie . . 14 Hanoulle Xavier . . 15 Penin Francois . . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 56 _Journal_issue 24 _Journal_ISSN 1520-4995 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3029 _Page_last 3048 _Year 2017 _Details . loop_ _Keyword HCV IDP NMR cell-free stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name NS5A-D1D2D3 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'NS5A-D1D2D3, Major conformer' $NS5A-D1D2D3 'NS5A-D1D2D3, Minor conformer1' $NS5A-D1D2D3_1 'NS5A-D1D2D3, Minor conformer2' $NS5A-D1D2D3_2 'NS5A-D1D2D3, Minor conformer3' $NS5A-D1D2D3_3 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'In solution, NS5A-D1D2D3 exists as high molecular weight assembly' save_ ######################## # Monomeric polymers # ######################## save_NS5A-D1D2D3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common NS5A-D1D2D3 _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'HCV RNA replication and viral particles production.' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 430 _Mol_residue_sequence ; MARLPGVPFFSCQRGYKGVW RGDGIMQTTCPCGAQITGHV KNGSMRIVGPRTCSNTWHGT FPINAYTTGPCTPSPAPNYS RALWRVAAEEYVEVTRVGDF HYVTGMTTDNVKCPCQVPAP EFFTEVDGVRLHRYAPACKP LLREEVTFLVGLNQYLVGSQ LPCEPEPDVAVLTSMLTDPS HITAETAKRRLARGSPPSLA SSSASQLSAPSLKATCTTRH DSPDADLIEANLLWRQEMGG NITRVESENKVVILDSFEPL QAEEDEREVSVPAEILRRSR KFPRAMPIWARPDYNPPLLE SWKDPDYVPPVVHGCPLPPA KAPPIPPPRRKRTVVLSEST VSSALAELATKTFGSSESSA VDSGTATASPDQPSDDGDAG XDVEXYSXMPPLEGEPGDPD LXDGXWXXVXEEASEDVVCC SAWSHPQFEK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 28 MET 2 29 ALA 3 30 ARG 4 31 LEU 5 32 PRO 6 33 GLY 7 34 VAL 8 35 PRO 9 36 PHE 10 37 PHE 11 38 SER 12 39 CYS 13 40 GLN 14 41 ARG 15 42 GLY 16 43 TYR 17 44 LYS 18 45 GLY 19 46 VAL 20 47 TRP 21 48 ARG 22 49 GLY 23 50 ASP 24 51 GLY 25 52 ILE 26 53 MET 27 54 GLN 28 55 THR 29 56 THR 30 57 CYS 31 58 PRO 32 59 CYS 33 60 GLY 34 61 ALA 35 62 GLN 36 63 ILE 37 64 THR 38 65 GLY 39 66 HIS 40 67 VAL 41 68 LYS 42 69 ASN 43 70 GLY 44 71 SER 45 72 MET 46 73 ARG 47 74 ILE 48 75 VAL 49 76 GLY 50 77 PRO 51 78 ARG 52 79 THR 53 80 CYS 54 81 SER 55 82 ASN 56 83 THR 57 84 TRP 58 85 HIS 59 86 GLY 60 87 THR 61 88 PHE 62 89 PRO 63 90 ILE 64 91 ASN 65 92 ALA 66 93 TYR 67 94 THR 68 95 THR 69 96 GLY 70 97 PRO 71 98 CYS 72 99 THR 73 100 PRO 74 101 SER 75 102 PRO 76 103 ALA 77 104 PRO 78 105 ASN 79 106 TYR 80 107 SER 81 108 ARG 82 109 ALA 83 110 LEU 84 111 TRP 85 112 ARG 86 113 VAL 87 114 ALA 88 115 ALA 89 116 GLU 90 117 GLU 91 118 TYR 92 119 VAL 93 120 GLU 94 121 VAL 95 122 THR 96 123 ARG 97 124 VAL 98 125 GLY 99 126 ASP 100 127 PHE 101 128 HIS 102 129 TYR 103 130 VAL 104 131 THR 105 132 GLY 106 133 MET 107 134 THR 108 135 THR 109 136 ASP 110 137 ASN 111 138 VAL 112 139 LYS 113 140 CYS 114 141 PRO 115 142 CYS 116 143 GLN 117 144 VAL 118 145 PRO 119 146 ALA 120 147 PRO 121 148 GLU 122 149 PHE 123 150 PHE 124 151 THR 125 152 GLU 126 153 VAL 127 154 ASP 128 155 GLY 129 156 VAL 130 157 ARG 131 158 LEU 132 159 HIS 133 160 ARG 134 161 TYR 135 162 ALA 136 163 PRO 137 164 ALA 138 165 CYS 139 166 LYS 140 167 PRO 141 168 LEU 142 169 LEU 143 170 ARG 144 171 GLU 145 172 GLU 146 173 VAL 147 174 THR 148 175 PHE 149 176 LEU 150 177 VAL 151 178 GLY 152 179 LEU 153 180 ASN 154 181 GLN 155 182 TYR 156 183 LEU 157 184 VAL 158 185 GLY 159 186 SER 160 187 GLN 161 188 LEU 162 189 PRO 163 190 CYS 164 191 GLU 165 192 PRO 166 193 GLU 167 194 PRO 168 195 ASP 169 196 VAL 170 197 ALA 171 198 VAL 172 199 LEU 173 200 THR 174 201 SER 175 202 MET 176 203 LEU 177 204 THR 178 205 ASP 179 206 PRO 180 207 SER 181 208 HIS 182 209 ILE 183 210 THR 184 211 ALA 185 212 GLU 186 213 THR 187 214 ALA 188 215 LYS 189 216 ARG 190 217 ARG 191 218 LEU 192 219 ALA 193 220 ARG 194 221 GLY 195 222 SER 196 223 PRO 197 224 PRO 198 225 SER 199 226 LEU 200 227 ALA 201 228 SER 202 229 SER 203 230 SER 204 231 ALA 205 232 SER 206 233 GLN 207 234 LEU 208 235 SER 209 236 ALA 210 237 PRO 211 238 SER 212 239 LEU 213 240 LYS 214 241 ALA 215 242 THR 216 243 CYS 217 244 THR 218 245 THR 219 246 ARG 220 247 HIS 221 248 ASP 222 249 SER 223 250 PRO 224 251 ASP 225 252 ALA 226 253 ASP 227 254 LEU 228 255 ILE 229 256 GLU 230 257 ALA 231 258 ASN 232 259 LEU 233 260 LEU 234 261 TRP 235 262 ARG 236 263 GLN 237 264 GLU 238 265 MET 239 266 GLY 240 267 GLY 241 268 ASN 242 269 ILE 243 270 THR 244 271 ARG 245 272 VAL 246 273 GLU 247 274 SER 248 275 GLU 249 276 ASN 250 277 LYS 251 278 VAL 252 279 VAL 253 280 ILE 254 281 LEU 255 282 ASP 256 283 SER 257 284 PHE 258 285 GLU 259 286 PRO 260 287 LEU 261 288 GLN 262 289 ALA 263 290 GLU 264 291 GLU 265 292 ASP 266 293 GLU 267 294 ARG 268 295 GLU 269 296 VAL 270 297 SER 271 298 VAL 272 299 PRO 273 300 ALA 274 301 GLU 275 302 ILE 276 303 LEU 277 304 ARG 278 305 ARG 279 306 SER 280 307 ARG 281 308 LYS 282 309 PHE 283 310 PRO 284 311 ARG 285 312 ALA 286 313 MET 287 314 PRO 288 315 ILE 289 316 TRP 290 317 ALA 291 318 ARG 292 319 PRO 293 320 ASP 294 321 TYR 295 322 ASN 296 323 PRO 297 324 PRO 298 325 LEU 299 326 LEU 300 327 GLU 301 328 SER 302 329 TRP 303 330 LYS 304 331 ASP 305 332 PRO 306 333 ASP 307 334 TYR 308 335 VAL 309 336 PRO 310 337 PRO 311 338 VAL 312 339 VAL 313 340 HIS 314 341 GLY 315 342 CYS 316 343 PRO 317 344 LEU 318 345 PRO 319 346 PRO 320 347 ALA 321 348 LYS 322 349 ALA 323 350 PRO 324 351 PRO 325 352 ILE 326 353 PRO 327 354 PRO 328 355 PRO 329 356 ARG 330 357 ARG 331 358 LYS 332 359 ARG 333 360 THR 334 361 VAL 335 362 VAL 336 363 LEU 337 364 SER 338 365 GLU 339 366 SER 340 367 THR 341 368 VAL 342 369 SER 343 370 SER 344 371 ALA 345 372 LEU 346 373 ALA 347 374 GLU 348 375 LEU 349 376 ALA 350 377 THR 351 378 LYS 352 379 THR 353 380 PHE 354 381 GLY 355 382 SER 356 383 SER 357 384 GLU 358 385 SER 359 386 SER 360 387 ALA 361 388 VAL 362 389 ASP 363 390 SER 364 391 GLY 365 392 THR 366 393 ALA 367 394 THR 368 395 ALA 369 396 SER 370 397 PRO 371 398 ASP 372 399 GLN 373 400 PRO 374 401 SER 375 402 ASP 376 403 ASP 377 404 GLY 378 405 ASP 379 406 ALA 380 407 GLY 381 408 SEP 382 409 ASP 383 410 VAL 384 411 GLU 385 412 SEP 386 413 TYR 387 414 SER 388 415 SEP 389 416 MET 390 417 PRO 391 418 PRO 392 419 LEU 393 420 GLU 394 421 GLY 395 422 GLU 396 423 PRO 397 424 GLY 398 425 ASP 399 426 PRO 400 427 ASP 401 428 LEU 402 429 SEP 403 430 ASP 404 431 GLY 405 432 SEP 406 433 TRP 407 434 SEP 408 435 TPO 409 436 VAL 410 437 SEP 411 438 GLU 412 439 GLU 413 440 ALA 414 441 SER 415 442 GLU 416 443 ASP 417 444 VAL 418 445 VAL 419 446 CYS 420 447 CYS 421 448 SER 422 449 ALA 423 450 TRP 424 451 SER 425 452 HIS 426 453 PRO 427 454 GLN 428 455 PHE 429 456 GLU 430 457 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_NS5A-D1D2D3_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common NS5A-D1D2D3 _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'HCV RNA replication and viral particles production.' stop_ _Details . _Residue_count 430 _Mol_residue_sequence ; MARLPGVPFFSCQRGYKGVW RGDGIMQTTCPCGAQITGHV KNGSMRIVGPRTCSNTWHGT FPINAYTTGPCTPSPAPNYS RALWRVAAEEYVEVTRVGDF HYVTGMTTDNVKCPCQVPAP EFFTEVDGVRLHRYAPACKP LLREEVTFLVGLNQYLVGSQ LPCEPEPDVAVLTSMLTDPS HITAETAKRRLARGSPPSLA SSSASQLSAPSLKATCTTRH DSPDADLIEANLLWRQEMGG NITRVESENKVVILDSFEPL QAEEDEREVSVPAEILRRSR KFPRAMPIWARPDYNPPLLE SWKDPDYVPPVVHGCPLPPA KAPPIPPPRRKRTVVLSEST VSSALAELATKTFGSSESSA VDSGTATASPDQPXDDGDAG XDVESYSSMPPLEGEPGDPD LXDGXWXXVXEEASEDVVCC SAWSHPQFEK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 28 MET 2 29 ALA 3 30 ARG 4 31 LEU 5 32 PRO 6 33 GLY 7 34 VAL 8 35 PRO 9 36 PHE 10 37 PHE 11 38 SER 12 39 CYS 13 40 GLN 14 41 ARG 15 42 GLY 16 43 TYR 17 44 LYS 18 45 GLY 19 46 VAL 20 47 TRP 21 48 ARG 22 49 GLY 23 50 ASP 24 51 GLY 25 52 ILE 26 53 MET 27 54 GLN 28 55 THR 29 56 THR 30 57 CYS 31 58 PRO 32 59 CYS 33 60 GLY 34 61 ALA 35 62 GLN 36 63 ILE 37 64 THR 38 65 GLY 39 66 HIS 40 67 VAL 41 68 LYS 42 69 ASN 43 70 GLY 44 71 SER 45 72 MET 46 73 ARG 47 74 ILE 48 75 VAL 49 76 GLY 50 77 PRO 51 78 ARG 52 79 THR 53 80 CYS 54 81 SER 55 82 ASN 56 83 THR 57 84 TRP 58 85 HIS 59 86 GLY 60 87 THR 61 88 PHE 62 89 PRO 63 90 ILE 64 91 ASN 65 92 ALA 66 93 TYR 67 94 THR 68 95 THR 69 96 GLY 70 97 PRO 71 98 CYS 72 99 THR 73 100 PRO 74 101 SER 75 102 PRO 76 103 ALA 77 104 PRO 78 105 ASN 79 106 TYR 80 107 SER 81 108 ARG 82 109 ALA 83 110 LEU 84 111 TRP 85 112 ARG 86 113 VAL 87 114 ALA 88 115 ALA 89 116 GLU 90 117 GLU 91 118 TYR 92 119 VAL 93 120 GLU 94 121 VAL 95 122 THR 96 123 ARG 97 124 VAL 98 125 GLY 99 126 ASP 100 127 PHE 101 128 HIS 102 129 TYR 103 130 VAL 104 131 THR 105 132 GLY 106 133 MET 107 134 THR 108 135 THR 109 136 ASP 110 137 ASN 111 138 VAL 112 139 LYS 113 140 CYS 114 141 PRO 115 142 CYS 116 143 GLN 117 144 VAL 118 145 PRO 119 146 ALA 120 147 PRO 121 148 GLU 122 149 PHE 123 150 PHE 124 151 THR 125 152 GLU 126 153 VAL 127 154 ASP 128 155 GLY 129 156 VAL 130 157 ARG 131 158 LEU 132 159 HIS 133 160 ARG 134 161 TYR 135 162 ALA 136 163 PRO 137 164 ALA 138 165 CYS 139 166 LYS 140 167 PRO 141 168 LEU 142 169 LEU 143 170 ARG 144 171 GLU 145 172 GLU 146 173 VAL 147 174 THR 148 175 PHE 149 176 LEU 150 177 VAL 151 178 GLY 152 179 LEU 153 180 ASN 154 181 GLN 155 182 TYR 156 183 LEU 157 184 VAL 158 185 GLY 159 186 SER 160 187 GLN 161 188 LEU 162 189 PRO 163 190 CYS 164 191 GLU 165 192 PRO 166 193 GLU 167 194 PRO 168 195 ASP 169 196 VAL 170 197 ALA 171 198 VAL 172 199 LEU 173 200 THR 174 201 SER 175 202 MET 176 203 LEU 177 204 THR 178 205 ASP 179 206 PRO 180 207 SER 181 208 HIS 182 209 ILE 183 210 THR 184 211 ALA 185 212 GLU 186 213 THR 187 214 ALA 188 215 LYS 189 216 ARG 190 217 ARG 191 218 LEU 192 219 ALA 193 220 ARG 194 221 GLY 195 222 SER 196 223 PRO 197 224 PRO 198 225 SER 199 226 LEU 200 227 ALA 201 228 SER 202 229 SER 203 230 SER 204 231 ALA 205 232 SER 206 233 GLN 207 234 LEU 208 235 SER 209 236 ALA 210 237 PRO 211 238 SER 212 239 LEU 213 240 LYS 214 241 ALA 215 242 THR 216 243 CYS 217 244 THR 218 245 THR 219 246 ARG 220 247 HIS 221 248 ASP 222 249 SER 223 250 PRO 224 251 ASP 225 252 ALA 226 253 ASP 227 254 LEU 228 255 ILE 229 256 GLU 230 257 ALA 231 258 ASN 232 259 LEU 233 260 LEU 234 261 TRP 235 262 ARG 236 263 GLN 237 264 GLU 238 265 MET 239 266 GLY 240 267 GLY 241 268 ASN 242 269 ILE 243 270 THR 244 271 ARG 245 272 VAL 246 273 GLU 247 274 SER 248 275 GLU 249 276 ASN 250 277 LYS 251 278 VAL 252 279 VAL 253 280 ILE 254 281 LEU 255 282 ASP 256 283 SER 257 284 PHE 258 285 GLU 259 286 PRO 260 287 LEU 261 288 GLN 262 289 ALA 263 290 GLU 264 291 GLU 265 292 ASP 266 293 GLU 267 294 ARG 268 295 GLU 269 296 VAL 270 297 SER 271 298 VAL 272 299 PRO 273 300 ALA 274 301 GLU 275 302 ILE 276 303 LEU 277 304 ARG 278 305 ARG 279 306 SER 280 307 ARG 281 308 LYS 282 309 PHE 283 310 PRO 284 311 ARG 285 312 ALA 286 313 MET 287 314 PRO 288 315 ILE 289 316 TRP 290 317 ALA 291 318 ARG 292 319 PRO 293 320 ASP 294 321 TYR 295 322 ASN 296 323 PRO 297 324 PRO 298 325 LEU 299 326 LEU 300 327 GLU 301 328 SER 302 329 TRP 303 330 LYS 304 331 ASP 305 332 PRO 306 333 ASP 307 334 TYR 308 335 VAL 309 336 PRO 310 337 PRO 311 338 VAL 312 339 VAL 313 340 HIS 314 341 GLY 315 342 CYS 316 343 PRO 317 344 LEU 318 345 PRO 319 346 PRO 320 347 ALA 321 348 LYS 322 349 ALA 323 350 PRO 324 351 PRO 325 352 ILE 326 353 PRO 327 354 PRO 328 355 PRO 329 356 ARG 330 357 ARG 331 358 LYS 332 359 ARG 333 360 THR 334 361 VAL 335 362 VAL 336 363 LEU 337 364 SER 338 365 GLU 339 366 SER 340 367 THR 341 368 VAL 342 369 SER 343 370 SER 344 371 ALA 345 372 LEU 346 373 ALA 347 374 GLU 348 375 LEU 349 376 ALA 350 377 THR 351 378 LYS 352 379 THR 353 380 PHE 354 381 GLY 355 382 SER 356 383 SER 357 384 GLU 358 385 SER 359 386 SER 360 387 ALA 361 388 VAL 362 389 ASP 363 390 SER 364 391 GLY 365 392 THR 366 393 ALA 367 394 THR 368 395 ALA 369 396 SER 370 397 PRO 371 398 ASP 372 399 GLN 373 400 PRO 374 401 SEP 375 402 ASP 376 403 ASP 377 404 GLY 378 405 ASP 379 406 ALA 380 407 GLY 381 408 SEP 382 409 ASP 383 410 VAL 384 411 GLU 385 412 SER 386 413 TYR 387 414 SER 388 415 SER 389 416 MET 390 417 PRO 391 418 PRO 392 419 LEU 393 420 GLU 394 421 GLY 395 422 GLU 396 423 PRO 397 424 GLY 398 425 ASP 399 426 PRO 400 427 ASP 401 428 LEU 402 429 SEP 403 430 ASP 404 431 GLY 405 432 SEP 406 433 TRP 407 434 SEP 408 435 TPO 409 436 VAL 410 437 SEP 411 438 GLU 412 439 GLU 413 440 ALA 414 441 SER 415 442 GLU 416 443 ASP 417 444 VAL 418 445 VAL 419 446 CYS 420 447 CYS 421 448 SER 422 449 ALA 423 450 TRP 424 451 SER 425 452 HIS 426 453 PRO 427 454 GLN 428 455 PHE 429 456 GLU 430 457 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_NS5A-D1D2D3_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common NS5A-D1D2D3 _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'HCV RNA replication and viral particles production.' stop_ _Details . _Residue_count 430 _Mol_residue_sequence ; MARLPGVPFFSCQRGYKGVW RGDGIMQTTCPCGAQITGHV KNGSMRIVGPRTCSNTWHGT FPINAYTTGPCTPSPAPNYS RALWRVAAEEYVEVTRVGDF HYVTGMTTDNVKCPCQVPAP EFFTEVDGVRLHRYAPACKP LLREEVTFLVGLNQYLVGSQ LPCEPEPDVAVLTSMLTDPS HITAETAKRRLARGSPPSLA SSSASQLSAPSLKATCTTRH DSPDADLIEANLLWRQEMGG NITRVESENKVVILDSFEPL QAEEDEREVSVPAEILRRSR KFPRAMPIWARPDYNPPLLE SWKDPDYVPPVVHGCPLPPA KAPPIPPPRRKRTVVLSEST VSSALAELATKTFGSSESSA VDSGTATASPDQPSDDGDAG XDVEXYSXMPPLEGEPGDPD LSDGSWSTVSEEASEDVVCC SAWSHPQFEK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 28 MET 2 29 ALA 3 30 ARG 4 31 LEU 5 32 PRO 6 33 GLY 7 34 VAL 8 35 PRO 9 36 PHE 10 37 PHE 11 38 SER 12 39 CYS 13 40 GLN 14 41 ARG 15 42 GLY 16 43 TYR 17 44 LYS 18 45 GLY 19 46 VAL 20 47 TRP 21 48 ARG 22 49 GLY 23 50 ASP 24 51 GLY 25 52 ILE 26 53 MET 27 54 GLN 28 55 THR 29 56 THR 30 57 CYS 31 58 PRO 32 59 CYS 33 60 GLY 34 61 ALA 35 62 GLN 36 63 ILE 37 64 THR 38 65 GLY 39 66 HIS 40 67 VAL 41 68 LYS 42 69 ASN 43 70 GLY 44 71 SER 45 72 MET 46 73 ARG 47 74 ILE 48 75 VAL 49 76 GLY 50 77 PRO 51 78 ARG 52 79 THR 53 80 CYS 54 81 SER 55 82 ASN 56 83 THR 57 84 TRP 58 85 HIS 59 86 GLY 60 87 THR 61 88 PHE 62 89 PRO 63 90 ILE 64 91 ASN 65 92 ALA 66 93 TYR 67 94 THR 68 95 THR 69 96 GLY 70 97 PRO 71 98 CYS 72 99 THR 73 100 PRO 74 101 SER 75 102 PRO 76 103 ALA 77 104 PRO 78 105 ASN 79 106 TYR 80 107 SER 81 108 ARG 82 109 ALA 83 110 LEU 84 111 TRP 85 112 ARG 86 113 VAL 87 114 ALA 88 115 ALA 89 116 GLU 90 117 GLU 91 118 TYR 92 119 VAL 93 120 GLU 94 121 VAL 95 122 THR 96 123 ARG 97 124 VAL 98 125 GLY 99 126 ASP 100 127 PHE 101 128 HIS 102 129 TYR 103 130 VAL 104 131 THR 105 132 GLY 106 133 MET 107 134 THR 108 135 THR 109 136 ASP 110 137 ASN 111 138 VAL 112 139 LYS 113 140 CYS 114 141 PRO 115 142 CYS 116 143 GLN 117 144 VAL 118 145 PRO 119 146 ALA 120 147 PRO 121 148 GLU 122 149 PHE 123 150 PHE 124 151 THR 125 152 GLU 126 153 VAL 127 154 ASP 128 155 GLY 129 156 VAL 130 157 ARG 131 158 LEU 132 159 HIS 133 160 ARG 134 161 TYR 135 162 ALA 136 163 PRO 137 164 ALA 138 165 CYS 139 166 LYS 140 167 PRO 141 168 LEU 142 169 LEU 143 170 ARG 144 171 GLU 145 172 GLU 146 173 VAL 147 174 THR 148 175 PHE 149 176 LEU 150 177 VAL 151 178 GLY 152 179 LEU 153 180 ASN 154 181 GLN 155 182 TYR 156 183 LEU 157 184 VAL 158 185 GLY 159 186 SER 160 187 GLN 161 188 LEU 162 189 PRO 163 190 CYS 164 191 GLU 165 192 PRO 166 193 GLU 167 194 PRO 168 195 ASP 169 196 VAL 170 197 ALA 171 198 VAL 172 199 LEU 173 200 THR 174 201 SER 175 202 MET 176 203 LEU 177 204 THR 178 205 ASP 179 206 PRO 180 207 SER 181 208 HIS 182 209 ILE 183 210 THR 184 211 ALA 185 212 GLU 186 213 THR 187 214 ALA 188 215 LYS 189 216 ARG 190 217 ARG 191 218 LEU 192 219 ALA 193 220 ARG 194 221 GLY 195 222 SER 196 223 PRO 197 224 PRO 198 225 SER 199 226 LEU 200 227 ALA 201 228 SER 202 229 SER 203 230 SER 204 231 ALA 205 232 SER 206 233 GLN 207 234 LEU 208 235 SER 209 236 ALA 210 237 PRO 211 238 SER 212 239 LEU 213 240 LYS 214 241 ALA 215 242 THR 216 243 CYS 217 244 THR 218 245 THR 219 246 ARG 220 247 HIS 221 248 ASP 222 249 SER 223 250 PRO 224 251 ASP 225 252 ALA 226 253 ASP 227 254 LEU 228 255 ILE 229 256 GLU 230 257 ALA 231 258 ASN 232 259 LEU 233 260 LEU 234 261 TRP 235 262 ARG 236 263 GLN 237 264 GLU 238 265 MET 239 266 GLY 240 267 GLY 241 268 ASN 242 269 ILE 243 270 THR 244 271 ARG 245 272 VAL 246 273 GLU 247 274 SER 248 275 GLU 249 276 ASN 250 277 LYS 251 278 VAL 252 279 VAL 253 280 ILE 254 281 LEU 255 282 ASP 256 283 SER 257 284 PHE 258 285 GLU 259 286 PRO 260 287 LEU 261 288 GLN 262 289 ALA 263 290 GLU 264 291 GLU 265 292 ASP 266 293 GLU 267 294 ARG 268 295 GLU 269 296 VAL 270 297 SER 271 298 VAL 272 299 PRO 273 300 ALA 274 301 GLU 275 302 ILE 276 303 LEU 277 304 ARG 278 305 ARG 279 306 SER 280 307 ARG 281 308 LYS 282 309 PHE 283 310 PRO 284 311 ARG 285 312 ALA 286 313 MET 287 314 PRO 288 315 ILE 289 316 TRP 290 317 ALA 291 318 ARG 292 319 PRO 293 320 ASP 294 321 TYR 295 322 ASN 296 323 PRO 297 324 PRO 298 325 LEU 299 326 LEU 300 327 GLU 301 328 SER 302 329 TRP 303 330 LYS 304 331 ASP 305 332 PRO 306 333 ASP 307 334 TYR 308 335 VAL 309 336 PRO 310 337 PRO 311 338 VAL 312 339 VAL 313 340 HIS 314 341 GLY 315 342 CYS 316 343 PRO 317 344 LEU 318 345 PRO 319 346 PRO 320 347 ALA 321 348 LYS 322 349 ALA 323 350 PRO 324 351 PRO 325 352 ILE 326 353 PRO 327 354 PRO 328 355 PRO 329 356 ARG 330 357 ARG 331 358 LYS 332 359 ARG 333 360 THR 334 361 VAL 335 362 VAL 336 363 LEU 337 364 SER 338 365 GLU 339 366 SER 340 367 THR 341 368 VAL 342 369 SER 343 370 SER 344 371 ALA 345 372 LEU 346 373 ALA 347 374 GLU 348 375 LEU 349 376 ALA 350 377 THR 351 378 LYS 352 379 THR 353 380 PHE 354 381 GLY 355 382 SER 356 383 SER 357 384 GLU 358 385 SER 359 386 SER 360 387 ALA 361 388 VAL 362 389 ASP 363 390 SER 364 391 GLY 365 392 THR 366 393 ALA 367 394 THR 368 395 ALA 369 396 SER 370 397 PRO 371 398 ASP 372 399 GLN 373 400 PRO 374 401 SER 375 402 ASP 376 403 ASP 377 404 GLY 378 405 ASP 379 406 ALA 380 407 GLY 381 408 SEP 382 409 ASP 383 410 VAL 384 411 GLU 385 412 SEP 386 413 TYR 387 414 SER 388 415 SEP 389 416 MET 390 417 PRO 391 418 PRO 392 419 LEU 393 420 GLU 394 421 GLY 395 422 GLU 396 423 PRO 397 424 GLY 398 425 ASP 399 426 PRO 400 427 ASP 401 428 LEU 402 429 SER 403 430 ASP 404 431 GLY 405 432 SER 406 433 TRP 407 434 SER 408 435 THR 409 436 VAL 410 437 SER 411 438 GLU 412 439 GLU 413 440 ALA 414 441 SER 415 442 GLU 416 443 ASP 417 444 VAL 418 445 VAL 419 446 CYS 420 447 CYS 421 448 SER 422 449 ALA 423 450 TRP 424 451 SER 425 452 HIS 426 453 PRO 427 454 GLN 428 455 PHE 429 456 GLU 430 457 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_NS5A-D1D2D3_3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common NS5A-D1D2D3 _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'HCV RNA replication and viral particles production.' stop_ _Details . _Residue_count 430 _Mol_residue_sequence ; MARLPGVPFFSCQRGYKGVW RGDGIMQTTCPCGAQITGHV KNGSMRIVGPRTCSNTWHGT FPINAYTTGPCTPSPAPNYS RALWRVAAEEYVEVTRVGDF HYVTGMTTDNVKCPCQVPAP EFFTEVDGVRLHRYAPACKP LLREEVTFLVGLNQYLVGSQ LPCEPEPDVAVLTSMLTDPS HITAETAKRRLARGSPPSLA SSSASQLSAPSLKATCTTRH DSPDADLIEANLLWRQEMGG NITRVESENKVVILDSFEPL QAEEDEREVSVPAEILRRSR KFPRAMPIWARPDYNPPLLE SWKDPDYVPPVVHGCPLPPA KAPPIPPPRRKRTVVLSEST VSSALAELATKTFGSSESSA VDSGTATASPDQPSDDGDAG XDVEXYSXMPPLEGEPGDPD LSDGXWXXVXEEASEDVVCC SAWSHPQFEK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 28 MET 2 29 ALA 3 30 ARG 4 31 LEU 5 32 PRO 6 33 GLY 7 34 VAL 8 35 PRO 9 36 PHE 10 37 PHE 11 38 SER 12 39 CYS 13 40 GLN 14 41 ARG 15 42 GLY 16 43 TYR 17 44 LYS 18 45 GLY 19 46 VAL 20 47 TRP 21 48 ARG 22 49 GLY 23 50 ASP 24 51 GLY 25 52 ILE 26 53 MET 27 54 GLN 28 55 THR 29 56 THR 30 57 CYS 31 58 PRO 32 59 CYS 33 60 GLY 34 61 ALA 35 62 GLN 36 63 ILE 37 64 THR 38 65 GLY 39 66 HIS 40 67 VAL 41 68 LYS 42 69 ASN 43 70 GLY 44 71 SER 45 72 MET 46 73 ARG 47 74 ILE 48 75 VAL 49 76 GLY 50 77 PRO 51 78 ARG 52 79 THR 53 80 CYS 54 81 SER 55 82 ASN 56 83 THR 57 84 TRP 58 85 HIS 59 86 GLY 60 87 THR 61 88 PHE 62 89 PRO 63 90 ILE 64 91 ASN 65 92 ALA 66 93 TYR 67 94 THR 68 95 THR 69 96 GLY 70 97 PRO 71 98 CYS 72 99 THR 73 100 PRO 74 101 SER 75 102 PRO 76 103 ALA 77 104 PRO 78 105 ASN 79 106 TYR 80 107 SER 81 108 ARG 82 109 ALA 83 110 LEU 84 111 TRP 85 112 ARG 86 113 VAL 87 114 ALA 88 115 ALA 89 116 GLU 90 117 GLU 91 118 TYR 92 119 VAL 93 120 GLU 94 121 VAL 95 122 THR 96 123 ARG 97 124 VAL 98 125 GLY 99 126 ASP 100 127 PHE 101 128 HIS 102 129 TYR 103 130 VAL 104 131 THR 105 132 GLY 106 133 MET 107 134 THR 108 135 THR 109 136 ASP 110 137 ASN 111 138 VAL 112 139 LYS 113 140 CYS 114 141 PRO 115 142 CYS 116 143 GLN 117 144 VAL 118 145 PRO 119 146 ALA 120 147 PRO 121 148 GLU 122 149 PHE 123 150 PHE 124 151 THR 125 152 GLU 126 153 VAL 127 154 ASP 128 155 GLY 129 156 VAL 130 157 ARG 131 158 LEU 132 159 HIS 133 160 ARG 134 161 TYR 135 162 ALA 136 163 PRO 137 164 ALA 138 165 CYS 139 166 LYS 140 167 PRO 141 168 LEU 142 169 LEU 143 170 ARG 144 171 GLU 145 172 GLU 146 173 VAL 147 174 THR 148 175 PHE 149 176 LEU 150 177 VAL 151 178 GLY 152 179 LEU 153 180 ASN 154 181 GLN 155 182 TYR 156 183 LEU 157 184 VAL 158 185 GLY 159 186 SER 160 187 GLN 161 188 LEU 162 189 PRO 163 190 CYS 164 191 GLU 165 192 PRO 166 193 GLU 167 194 PRO 168 195 ASP 169 196 VAL 170 197 ALA 171 198 VAL 172 199 LEU 173 200 THR 174 201 SER 175 202 MET 176 203 LEU 177 204 THR 178 205 ASP 179 206 PRO 180 207 SER 181 208 HIS 182 209 ILE 183 210 THR 184 211 ALA 185 212 GLU 186 213 THR 187 214 ALA 188 215 LYS 189 216 ARG 190 217 ARG 191 218 LEU 192 219 ALA 193 220 ARG 194 221 GLY 195 222 SER 196 223 PRO 197 224 PRO 198 225 SER 199 226 LEU 200 227 ALA 201 228 SER 202 229 SER 203 230 SER 204 231 ALA 205 232 SER 206 233 GLN 207 234 LEU 208 235 SER 209 236 ALA 210 237 PRO 211 238 SER 212 239 LEU 213 240 LYS 214 241 ALA 215 242 THR 216 243 CYS 217 244 THR 218 245 THR 219 246 ARG 220 247 HIS 221 248 ASP 222 249 SER 223 250 PRO 224 251 ASP 225 252 ALA 226 253 ASP 227 254 LEU 228 255 ILE 229 256 GLU 230 257 ALA 231 258 ASN 232 259 LEU 233 260 LEU 234 261 TRP 235 262 ARG 236 263 GLN 237 264 GLU 238 265 MET 239 266 GLY 240 267 GLY 241 268 ASN 242 269 ILE 243 270 THR 244 271 ARG 245 272 VAL 246 273 GLU 247 274 SER 248 275 GLU 249 276 ASN 250 277 LYS 251 278 VAL 252 279 VAL 253 280 ILE 254 281 LEU 255 282 ASP 256 283 SER 257 284 PHE 258 285 GLU 259 286 PRO 260 287 LEU 261 288 GLN 262 289 ALA 263 290 GLU 264 291 GLU 265 292 ASP 266 293 GLU 267 294 ARG 268 295 GLU 269 296 VAL 270 297 SER 271 298 VAL 272 299 PRO 273 300 ALA 274 301 GLU 275 302 ILE 276 303 LEU 277 304 ARG 278 305 ARG 279 306 SER 280 307 ARG 281 308 LYS 282 309 PHE 283 310 PRO 284 311 ARG 285 312 ALA 286 313 MET 287 314 PRO 288 315 ILE 289 316 TRP 290 317 ALA 291 318 ARG 292 319 PRO 293 320 ASP 294 321 TYR 295 322 ASN 296 323 PRO 297 324 PRO 298 325 LEU 299 326 LEU 300 327 GLU 301 328 SER 302 329 TRP 303 330 LYS 304 331 ASP 305 332 PRO 306 333 ASP 307 334 TYR 308 335 VAL 309 336 PRO 310 337 PRO 311 338 VAL 312 339 VAL 313 340 HIS 314 341 GLY 315 342 CYS 316 343 PRO 317 344 LEU 318 345 PRO 319 346 PRO 320 347 ALA 321 348 LYS 322 349 ALA 323 350 PRO 324 351 PRO 325 352 ILE 326 353 PRO 327 354 PRO 328 355 PRO 329 356 ARG 330 357 ARG 331 358 LYS 332 359 ARG 333 360 THR 334 361 VAL 335 362 VAL 336 363 LEU 337 364 SER 338 365 GLU 339 366 SER 340 367 THR 341 368 VAL 342 369 SER 343 370 SER 344 371 ALA 345 372 LEU 346 373 ALA 347 374 GLU 348 375 LEU 349 376 ALA 350 377 THR 351 378 LYS 352 379 THR 353 380 PHE 354 381 GLY 355 382 SER 356 383 SER 357 384 GLU 358 385 SER 359 386 SER 360 387 ALA 361 388 VAL 362 389 ASP 363 390 SER 364 391 GLY 365 392 THR 366 393 ALA 367 394 THR 368 395 ALA 369 396 SER 370 397 PRO 371 398 ASP 372 399 GLN 373 400 PRO 374 401 SER 375 402 ASP 376 403 ASP 377 404 GLY 378 405 ASP 379 406 ALA 380 407 GLY 381 408 SEP 382 409 ASP 383 410 VAL 384 411 GLU 385 412 SEP 386 413 TYR 387 414 SER 388 415 SEP 389 416 MET 390 417 PRO 391 418 PRO 392 419 LEU 393 420 GLU 394 421 GLY 395 422 GLU 396 423 PRO 397 424 GLY 398 425 ASP 399 426 PRO 400 427 ASP 401 428 LEU 402 429 SER 403 430 ASP 404 431 GLY 405 432 SEP 406 433 TRP 407 434 SEP 408 435 TPO 409 436 VAL 410 437 SEP 411 438 GLU 412 439 GLU 413 440 ALA 414 441 SER 415 442 GLU 416 443 ASP 417 444 VAL 418 445 VAL 419 446 CYS 420 447 CYS 421 448 SER 422 449 ALA 423 450 TRP 424 451 SER 425 452 HIS 426 453 PRO 427 454 GLN 428 455 PHE 429 456 GLU 430 457 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_SEP _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common PHOSPHOSERINE _BMRB_code SEP _PDB_code SEP _Standard_residue_derivative . _Molecular_mass 185.072 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? OG OG O . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? P P P . 0 . ? O1P O1P O . 0 . ? O2P O2P O . 0 . ? O3P O3P O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HXT HXT H . 0 . ? HOP2 HOP2 H . 0 . ? HOP3 HOP3 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB OG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING OG P ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? DOUB P O1P ? ? SING P O2P ? ? SING P O3P ? ? SING O2P HOP2 ? ? SING O3P HOP3 ? ? stop_ save_ save_chem_comp_TPO _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common PHOSPHOTHREONINE _BMRB_code TPO _PDB_code TPO _Standard_residue_derivative . _Molecular_mass 199.099 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG2 CG2 C . 0 . ? OG1 OG1 O . 0 . ? P P P . 0 . ? O1P O1P O . 0 . ? O2P O2P O . 0 . ? O3P O3P O . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB HB H . 0 . ? HG21 HG21 H . 0 . ? HG22 HG22 H . 0 . ? HG23 HG23 H . 0 . ? HOP2 HOP2 H . 0 . ? HOP3 HOP3 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG2 ? ? SING CB OG1 ? ? SING CB HB ? ? SING CG2 HG21 ? ? SING CG2 HG22 ? ? SING CG2 HG23 ? ? SING OG1 P ? ? DOUB P O1P ? ? SING P O2P ? ? SING P O3P ? ? SING O2P HOP2 ? ? SING O3P HOP3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $NS5A-D1D2D3 'Hepatitis C Virus' 11103 Viruses . Hepacivirus 'Hepatitis C Virus' 'Con1 isolate' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $NS5A-D1D2D3 'cell free synthesis' . . . . pEU-E01-MCS stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NS5A-D1D2D3 120 uM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' THP 1 mM 'natural abundance' EDTA 0.5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_In_house_product_plane_algorithm _Saveframe_category software _Name In_house_product_plane_algorithm _Version . loop_ _Vendor _Address _Electronic_address 'Dries Verdegem' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details 'Published in 2008 (Verdegem et al. (2008) J. Biomol NMR 42:11-21)' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HN(CA)NNH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)NNH' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.100 . M pH 6.7 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details ; Due to phosphorylations, resonances for residues between 398-416, 427-441 and 432-437 were multiple. This strongest intensity population is called Major conformer. ; loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D HN(CO)CACB' '3D HNCO' '3D HN(CA)CO' '3D HN(CA)NNH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'NS5A-D1D2D3, Major conformer' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 251 224 ASP H H 8.251 0.007 1 2 251 224 ASP C C 176.246 0.100 1 3 251 224 ASP CA C 54.343 0.500 1 4 251 224 ASP CB C 40.866 0.500 1 5 251 224 ASP N N 119.629 0.120 1 6 252 225 ALA H H 8.074 0.007 1 7 252 225 ALA C C 177.901 0.100 1 8 252 225 ALA CA C 53.455 0.500 1 9 252 225 ALA CB C 19.062 0.500 1 10 252 225 ALA N N 123.909 0.120 1 11 253 226 ASP H H 8.266 0.007 1 12 253 226 ASP C C 176.629 0.100 1 13 253 226 ASP CA C 54.980 0.500 1 14 253 226 ASP CB C 40.573 0.500 1 15 253 226 ASP N N 118.397 0.120 1 16 254 227 LEU H H 7.918 0.007 1 17 254 227 LEU C C 177.588 0.100 1 18 254 227 LEU CA C 55.555 0.500 1 19 254 227 LEU CB C 41.926 0.500 1 20 254 227 LEU N N 121.890 0.120 1 21 255 228 ILE H H 7.939 0.007 1 22 255 228 ILE C C 176.962 0.100 1 23 255 228 ILE CA C 62.054 0.500 1 24 255 228 ILE CB C 37.977 0.500 1 25 255 228 ILE N N 121.221 0.120 1 26 256 229 GLU H H 8.322 0.007 1 27 256 229 GLU C C 176.978 0.100 1 28 256 229 GLU CA C 57.439 0.500 1 29 256 229 GLU CB C 29.820 0.500 1 30 256 229 GLU N N 123.472 0.120 1 31 257 230 ALA H H 8.166 0.007 1 32 257 230 ALA C C 178.227 0.100 1 33 257 230 ALA CA C 53.619 0.500 1 34 257 230 ALA CB C 18.721 0.500 1 35 257 230 ALA N N 123.330 0.120 1 36 258 231 ASN H H 8.191 0.007 1 37 258 231 ASN C C 175.737 0.100 1 38 258 231 ASN CA C 53.890 0.500 1 39 258 231 ASN CB C 38.268 0.500 1 40 258 231 ASN N N 116.465 0.120 1 41 259 232 LEU H H 7.994 0.007 1 42 259 232 LEU C C 177.850 0.100 1 43 259 232 LEU CA C 56.152 0.500 1 44 259 232 LEU CB C 41.811 0.500 1 45 259 232 LEU N N 121.474 0.120 1 46 260 233 LEU H H 7.976 0.007 1 47 260 233 LEU C C 177.920 0.100 1 48 260 233 LEU CA C 56.184 0.500 1 49 260 233 LEU CB C 41.800 0.500 1 50 260 233 LEU N N 120.675 0.120 1 51 266 239 GLY C C 174.627 0.100 1 52 266 239 GLY CA C 45.243 0.500 1 53 267 240 GLY H H 8.212 0.007 1 54 267 240 GLY C C 174.554 0.100 1 55 267 240 GLY CA C 44.998 0.500 1 56 267 240 GLY N N 108.289 0.120 1 57 268 241 ASN H H 8.326 0.007 1 58 268 241 ASN C C 175.091 0.100 1 59 268 241 ASN CA C 53.284 0.500 1 60 268 241 ASN CB C 38.892 0.500 1 61 268 241 ASN N N 118.648 0.120 1 62 269 242 ILE H H 8.075 0.007 1 63 269 242 ILE C C 176.260 0.100 1 64 269 242 ILE CA C 61.157 0.500 1 65 269 242 ILE CB C 38.489 0.500 1 66 269 242 ILE N N 120.791 0.120 1 67 270 243 THR H H 8.259 0.007 1 68 270 243 THR C C 174.147 0.100 1 69 270 243 THR CA C 62.018 0.500 1 70 270 243 THR CB C 69.680 0.500 1 71 270 243 THR N N 118.836 0.120 1 72 271 244 ARG H H 8.334 0.007 1 73 271 244 ARG C C 175.959 0.100 1 74 271 244 ARG CA C 55.929 0.500 1 75 271 244 ARG CB C 31.010 0.500 1 76 271 244 ARG N N 124.390 0.120 1 77 272 245 VAL H H 8.246 0.007 1 78 272 245 VAL C C 176.263 0.100 1 79 272 245 VAL CA C 62.219 0.500 1 80 272 245 VAL CB C 32.548 0.500 1 81 272 245 VAL N N 122.287 0.120 1 82 273 246 GLU H H 8.563 0.007 1 83 273 246 GLU C C 176.543 0.100 1 84 273 246 GLU CA C 56.542 0.500 1 85 273 246 GLU CB C 30.207 0.500 1 86 273 246 GLU N N 124.959 0.120 1 87 274 247 SER H H 8.308 0.007 1 88 274 247 SER C C 174.590 0.100 1 89 274 247 SER CA C 58.471 0.500 1 90 274 247 SER CB C 63.701 0.500 1 91 274 247 SER N N 116.574 0.120 1 92 275 248 GLU H H 8.434 0.007 1 93 275 248 GLU C C 176.105 0.100 1 94 275 248 GLU CA C 56.648 0.500 1 95 275 248 GLU CB C 29.861 0.500 1 96 275 248 GLU N N 122.503 0.120 1 97 276 249 ASN H H 8.388 0.007 1 98 276 249 ASN C C 174.829 0.100 1 99 276 249 ASN CA C 53.125 0.500 1 100 276 249 ASN CB C 38.758 0.500 1 101 276 249 ASN N N 119.524 0.120 1 102 277 250 LYS H H 8.184 0.007 1 103 277 250 LYS C C 176.175 0.100 1 104 277 250 LYS CA C 55.967 0.500 1 105 277 250 LYS CB C 32.820 0.500 1 106 277 250 LYS N N 121.989 0.120 1 107 278 251 VAL H H 8.137 0.007 1 108 278 251 VAL C C 175.773 0.100 1 109 278 251 VAL CA C 62.120 0.500 1 110 278 251 VAL CB C 32.473 0.500 1 111 278 251 VAL N N 122.355 0.120 1 112 279 252 VAL H H 8.261 0.007 1 113 279 252 VAL C C 175.521 0.100 1 114 279 252 VAL CA C 62.031 0.500 1 115 279 252 VAL CB C 32.818 0.500 1 116 279 252 VAL N N 125.742 0.120 1 117 280 253 ILE H H 8.324 0.007 1 118 280 253 ILE C C 175.937 0.100 1 119 280 253 ILE CA C 60.455 0.500 1 120 280 253 ILE CB C 38.109 0.500 1 121 280 253 ILE N N 126.564 0.120 1 122 281 254 LEU H H 8.369 0.007 1 123 281 254 LEU C C 176.806 0.100 1 124 281 254 LEU CA C 54.857 0.500 1 125 281 254 LEU CB C 42.281 0.500 1 126 281 254 LEU N N 127.473 0.120 1 127 282 255 ASP H H 8.271 0.007 1 128 282 255 ASP C C 175.932 0.100 1 129 282 255 ASP CA C 54.022 0.500 1 130 282 255 ASP CB C 41.007 0.500 1 131 282 255 ASP N N 121.398 0.120 1 132 283 256 SER H H 8.064 0.007 1 133 283 256 SER C C 173.956 0.100 1 134 283 256 SER CA C 58.086 0.500 1 135 283 256 SER CB C 63.704 0.500 1 136 283 256 SER N N 115.293 0.120 1 137 284 257 PHE H H 8.219 0.007 1 138 284 257 PHE C C 175.146 0.100 1 139 284 257 PHE CA C 57.434 0.500 1 140 284 257 PHE CB C 39.383 0.500 1 141 284 257 PHE N N 122.096 0.120 1 142 285 258 GLU H H 8.144 0.007 1 143 285 258 GLU C C 173.902 0.100 1 144 285 258 GLU CA C 53.819 0.500 1 145 285 258 GLU CB C 29.798 0.500 1 146 285 258 GLU N N 124.320 0.120 1 147 286 259 PRO C C 176.806 0.100 1 148 286 259 PRO CA C 62.919 0.500 1 149 286 259 PRO CB C 31.916 0.500 1 150 287 260 LEU H H 8.324 0.007 1 151 287 260 LEU C C 177.383 0.100 1 152 287 260 LEU CA C 55.124 0.500 1 153 287 260 LEU CB C 42.214 0.500 1 154 287 260 LEU N N 122.215 0.120 1 155 288 261 GLN H H 8.336 0.007 1 156 288 261 GLN C C 175.407 0.100 1 157 288 261 GLN CA C 55.323 0.500 1 158 288 261 GLN CB C 29.369 0.500 1 159 288 261 GLN N N 121.579 0.120 1 160 289 262 ALA H H 8.357 0.007 1 161 289 262 ALA C C 177.666 0.100 1 162 289 262 ALA CA C 52.485 0.500 1 163 289 262 ALA CB C 19.238 0.500 1 164 289 262 ALA N N 125.810 0.120 1 165 290 263 GLU H H 8.436 0.007 1 166 290 263 GLU C C 176.689 0.100 1 167 290 263 GLU CA C 56.481 0.500 1 168 290 263 GLU CB C 30.171 0.500 1 169 290 263 GLU N N 120.460 0.120 1 170 291 264 GLU H H 8.439 0.007 1 171 291 264 GLU C C 176.184 0.100 1 172 291 264 GLU CA C 56.604 0.500 1 173 291 264 GLU CB C 30.125 0.500 1 174 291 264 GLU N N 121.472 0.120 1 175 292 265 ASP H H 8.334 0.007 1 176 292 265 ASP C C 176.330 0.100 1 177 292 265 ASP CA C 54.335 0.500 1 178 292 265 ASP CB C 41.023 0.500 1 179 292 265 ASP N N 121.450 0.120 1 180 293 266 GLU H H 8.370 0.007 1 181 293 266 GLU C C 176.481 0.100 1 182 293 266 GLU CA C 56.740 0.500 1 183 293 266 GLU CB C 29.926 0.500 1 184 293 266 GLU N N 121.730 0.120 1 185 294 267 ARG H H 8.236 0.007 1 186 294 267 ARG C C 176.361 0.100 1 187 294 267 ARG CA C 56.083 0.500 1 188 294 267 ARG CB C 30.611 0.500 1 189 294 267 ARG N N 121.511 0.120 1 190 295 268 GLU H H 8.352 0.007 1 191 295 268 GLU C C 176.433 0.100 1 192 295 268 GLU CA C 56.354 0.500 1 193 295 268 GLU CB C 30.116 0.500 1 194 295 268 GLU N N 121.481 0.120 1 195 299 272 PRO C C 176.676 0.100 1 196 299 272 PRO CA C 62.840 0.500 1 197 299 272 PRO CB C 31.826 0.500 1 198 300 273 ALA H H 8.319 0.007 1 199 300 273 ALA C C 177.676 0.100 1 200 300 273 ALA CA C 52.475 0.500 1 201 300 273 ALA CB C 19.168 0.500 1 202 300 273 ALA N N 124.155 0.120 1 203 301 274 GLU H H 8.482 0.007 1 204 301 274 GLU C C 177.424 0.100 1 205 301 274 GLU CA C 57.614 0.500 1 206 301 274 GLU CB C 29.397 0.500 1 207 301 274 GLU N N 118.540 0.120 1 208 329 302 TRP H H 7.797 0.007 1 209 329 302 TRP C C 175.707 0.100 1 210 329 302 TRP CA C 57.446 0.500 1 211 329 302 TRP CB C 28.913 0.500 1 212 329 302 TRP N N 121.692 0.120 1 213 330 303 LYS H H 7.527 0.007 1 214 330 303 LYS C C 175.379 0.100 1 215 330 303 LYS CA C 55.619 0.500 1 216 330 303 LYS CB C 33.694 0.500 1 217 330 303 LYS N N 122.414 0.120 1 218 332 305 PRO C C 176.839 0.100 1 219 332 305 PRO CA C 63.691 0.500 1 220 332 305 PRO CB C 31.800 0.500 1 221 333 306 ASP H H 8.344 0.007 1 222 333 306 ASP C C 175.687 0.100 1 223 333 306 ASP CA C 54.097 0.500 1 224 333 306 ASP CB C 40.891 0.500 1 225 333 306 ASP N N 118.331 0.120 1 226 334 307 TYR H H 7.710 0.007 1 227 334 307 TYR C C 174.772 0.100 1 228 334 307 TYR CA C 58.602 0.500 1 229 334 307 TYR CB C 38.787 0.500 1 230 334 307 TYR N N 121.219 0.120 1 231 335 308 VAL H H 7.656 0.007 1 232 335 308 VAL C C 172.700 0.100 1 233 335 308 VAL CA C 58.783 0.500 1 234 335 308 VAL CB C 33.242 0.500 1 235 335 308 VAL N N 128.301 0.120 1 236 383 356 SER C C 174.676 0.100 1 237 383 356 SER CA C 58.393 0.500 1 238 383 356 SER CB C 63.705 0.500 1 239 384 357 GLU H H 8.477 0.007 1 240 384 357 GLU C C 176.664 0.100 1 241 384 357 GLU CA C 56.638 0.500 1 242 384 357 GLU CB C 30.114 0.500 1 243 384 357 GLU N N 122.748 0.120 1 244 385 358 SER H H 8.341 0.007 1 245 385 358 SER C C 174.642 0.100 1 246 385 358 SER CA C 58.524 0.500 1 247 385 358 SER CB C 63.660 0.500 1 248 385 358 SER N N 116.780 0.120 1 249 386 359 SER H H 8.322 0.007 1 250 386 359 SER C C 174.205 0.100 1 251 386 359 SER CA C 58.225 0.500 1 252 386 359 SER CB C 63.683 0.500 1 253 386 359 SER N N 117.977 0.120 1 254 387 360 ALA H H 8.273 0.007 1 255 387 360 ALA C C 177.757 0.100 1 256 387 360 ALA CA C 52.508 0.500 1 257 387 360 ALA CB C 19.045 0.500 1 258 387 360 ALA N N 126.152 0.120 1 259 388 361 VAL H H 8.046 0.007 1 260 388 361 VAL C C 175.996 0.100 1 261 388 361 VAL CA C 62.396 0.500 1 262 388 361 VAL CB C 32.662 0.500 1 263 388 361 VAL N N 118.905 0.120 1 264 389 362 ASP H H 8.357 0.007 1 265 389 362 ASP C C 176.407 0.100 1 266 389 362 ASP CA C 54.043 0.500 1 267 389 362 ASP CB C 41.122 0.500 1 268 389 362 ASP N N 123.902 0.120 1 269 390 363 SER H H 8.337 0.007 1 270 390 363 SER C C 175.328 0.100 1 271 390 363 SER CA C 58.821 0.500 1 272 390 363 SER CB C 63.559 0.500 1 273 390 363 SER N N 117.234 0.120 1 274 391 364 GLY H H 8.512 0.007 1 275 391 364 GLY C C 174.458 0.100 1 276 391 364 GLY CA C 45.316 0.500 1 277 391 364 GLY N N 110.884 0.500 1 278 392 365 THR H H 7.993 0.120 1 279 392 365 THR C C 174.380 0.007 1 280 392 365 THR CA C 61.888 0.100 1 281 392 365 THR CB C 69.709 0.500 1 282 392 365 THR N N 113.754 0.500 1 283 393 366 ALA H H 8.333 0.120 1 284 393 366 ALA C C 177.782 0.007 1 285 393 366 ALA CA C 52.513 0.100 1 286 393 366 ALA CB C 19.057 0.500 1 287 393 366 ALA N N 126.802 0.500 1 288 394 367 THR H H 8.099 0.120 1 289 394 367 THR C C 174.073 0.007 1 290 394 367 THR CA C 61.504 0.100 1 291 394 367 THR CB C 69.672 0.500 1 292 394 367 THR N N 113.829 0.500 1 293 395 368 ALA H H 8.268 0.120 1 294 395 368 ALA C C 177.352 0.007 1 295 395 368 ALA CA C 52.117 0.100 1 296 395 368 ALA CB C 19.282 0.500 1 297 395 368 ALA N N 126.878 0.500 1 298 396 369 SER H H 8.375 0.120 1 299 396 369 SER C C 173.050 0.007 1 300 396 369 SER CA C 56.157 0.100 1 301 396 369 SER CB C 63.298 0.500 1 302 396 369 SER N N 117.061 0.500 1 303 397 370 PRO C C 176.541 0.100 1 304 397 370 PRO CA C 63.266 0.500 1 305 397 370 PRO CB C 31.878 0.500 1 306 398 371 ASP H H 8.291 0.007 1 307 398 371 ASP C C 175.722 0.100 1 308 398 371 ASP CA C 54.279 0.500 1 309 398 371 ASP CB C 40.937 0.500 1 310 398 371 ASP N N 119.910 0.120 1 311 399 372 GLN H H 8.123 0.007 1 312 399 372 GLN C C 173.756 0.100 1 313 399 372 GLN CA C 53.398 0.500 1 314 399 372 GLN CB C 28.944 0.500 1 315 399 372 GLN N N 121.072 0.120 1 316 400 373 PRO C C 176.898 0.100 1 317 400 373 PRO CA C 62.758 0.500 1 318 400 373 PRO CB C 31.932 0.500 1 319 401 374 SER H H 8.475 0.007 1 320 401 374 SER C C 174.316 0.100 1 321 401 374 SER CA C 58.077 0.500 1 322 401 374 SER CB C 63.885 0.500 1 323 401 374 SER N N 116.487 0.120 1 324 402 375 ASP H H 8.418 0.007 1 325 402 375 ASP C C 175.954 0.100 1 326 402 375 ASP CA C 54.239 0.500 1 327 402 375 ASP CB C 41.336 0.500 1 328 402 375 ASP N N 122.841 0.120 1 329 403 376 ASP H H 8.305 0.007 1 330 403 376 ASP C C 176.881 0.100 1 331 403 376 ASP CA C 54.714 0.500 1 332 403 376 ASP CB C 40.933 0.500 1 333 403 376 ASP N N 121.012 0.120 1 334 404 377 GLY H H 8.353 0.007 1 335 404 377 GLY C C 173.989 0.100 1 336 404 377 GLY CA C 45.226 0.500 1 337 404 377 GLY N N 109.193 0.120 1 338 405 378 ASP H H 8.211 0.007 1 339 405 378 ASP C C 175.987 0.100 1 340 405 378 ASP CA C 54.014 0.500 1 341 405 378 ASP CB C 41.369 0.500 1 342 405 378 ASP N N 120.591 0.120 1 343 406 379 ALA H H 8.280 0.007 1 344 406 379 ALA C C 178.120 0.100 1 345 406 379 ALA CA C 52.542 0.500 1 346 406 379 ALA CB C 19.265 0.500 1 347 406 379 ALA N N 124.851 0.120 1 348 407 380 GLY H H 8.320 0.007 1 349 407 380 GLY C C 174.224 0.100 1 350 407 380 GLY CA C 44.911 0.500 1 351 407 380 GLY N N 108.274 0.120 1 352 408 381 SEP H H 8.798 0.007 1 353 408 381 SEP C C 174.141 0.100 1 354 408 381 SEP CA C 57.690 0.500 1 355 408 381 SEP CB C 65.848 0.500 1 356 408 381 SEP N N 117.002 0.120 1 357 409 382 ASP H H 8.515 0.007 1 358 409 382 ASP C C 175.896 0.100 1 359 409 382 ASP CA C 54.248 0.500 1 360 409 382 ASP CB C 40.927 0.500 1 361 409 382 ASP N N 122.553 0.120 1 362 410 383 VAL H H 8.029 0.007 1 363 410 383 VAL C C 176.018 0.100 1 364 410 383 VAL CA C 61.827 0.500 1 365 410 383 VAL CB C 32.780 0.500 1 366 410 383 VAL N N 120.100 0.120 1 367 411 384 GLU H H 8.404 0.007 1 368 411 384 GLU C C 176.092 0.100 1 369 411 384 GLU CA C 56.084 0.500 1 370 411 384 GLU CB C 30.506 0.500 1 371 411 384 GLU N N 125.191 0.120 1 372 412 385 SEP H H 8.696 0.007 1 373 412 385 SEP C C 173.919 0.100 1 374 412 385 SEP CA C 57.270 0.500 1 375 412 385 SEP CB C 65.883 0.500 1 376 412 385 SEP N N 118.315 0.120 1 377 413 386 TYR H H 8.448 0.007 1 378 413 386 TYR C C 175.495 0.100 1 379 413 386 TYR CA C 58.181 0.500 1 380 413 386 TYR CB C 38.808 0.500 1 381 413 386 TYR N N 123.226 0.120 1 382 414 387 SER H H 7.950 0.007 1 383 414 387 SER C C 173.919 0.100 1 384 414 387 SER CA C 57.938 0.500 1 385 414 387 SER CB C 64.117 0.500 1 386 414 387 SER N N 118.912 0.120 1 387 415 388 SEP H H 8.762 0.007 1 388 415 388 SEP C C 174.012 0.100 1 389 415 388 SEP CA C 57.479 0.500 1 390 415 388 SEP CB C 65.745 0.500 1 391 415 388 SEP N N 119.499 0.120 1 392 416 389 MET H H 8.357 0.007 1 393 416 389 MET C C 173.681 0.100 1 394 416 389 MET CA C 53.800 0.500 1 395 416 389 MET CB C 32.371 0.500 1 396 416 389 MET N N 123.667 0.120 1 397 418 391 PRO C C 176.883 0.100 1 398 418 391 PRO CA C 62.404 0.500 1 399 418 391 PRO CB C 31.770 0.500 1 400 419 392 LEU H H 8.319 0.007 1 401 419 392 LEU C C 177.455 0.100 1 402 419 392 LEU CA C 55.096 0.500 1 403 419 392 LEU CB C 42.234 0.500 1 404 419 392 LEU N N 122.858 0.120 1 405 420 393 GLU H H 8.411 0.007 1 406 420 393 GLU C C 176.641 0.100 1 407 420 393 GLU CA C 56.333 0.500 1 408 420 393 GLU CB C 30.174 0.500 1 409 420 393 GLU N N 122.104 0.120 1 410 421 394 GLY H H 8.313 0.007 1 411 421 394 GLY C C 173.522 0.100 1 412 421 394 GLY CA C 44.800 0.500 1 413 421 394 GLY N N 110.065 0.500 1 414 422 395 GLU H H 8.274 0.120 1 415 422 395 GLU C C 174.850 0.007 1 416 422 395 GLU CA C 54.057 0.100 1 417 422 395 GLU CB C 29.662 0.500 1 418 422 395 GLU N N 121.645 0.500 1 419 423 396 PRO C C 177.428 0.120 1 420 423 396 PRO CA C 63.300 0.500 1 421 423 396 PRO CB C 31.896 0.500 1 422 424 397 GLY H H 8.371 0.007 1 423 424 397 GLY C C 173.438 0.100 1 424 424 397 GLY CA C 44.694 0.500 1 425 424 397 GLY N N 109.080 0.120 1 426 425 398 ASP H H 8.181 0.007 1 427 425 398 ASP C C 174.869 0.100 1 428 425 398 ASP CA C 52.497 0.500 1 429 425 398 ASP CB C 40.845 0.500 1 430 425 398 ASP N N 121.815 0.120 1 431 426 399 PRO C C 176.603 0.100 1 432 426 399 PRO CA C 63.359 0.500 1 433 426 399 PRO CB C 31.936 0.500 1 434 427 400 ASP H H 8.415 0.007 1 435 427 400 ASP C C 176.019 0.100 1 436 427 400 ASP CA C 54.224 0.500 1 437 427 400 ASP CB C 40.821 0.500 1 438 427 400 ASP N N 120.323 0.120 1 439 428 401 LEU H H 8.019 0.007 1 440 428 401 LEU C C 177.448 0.100 1 441 428 401 LEU CA C 54.760 0.500 1 442 428 401 LEU CB C 42.657 0.500 1 443 428 401 LEU N N 122.569 0.120 1 444 429 402 SEP H H 8.652 0.007 1 445 429 402 SEP C C 174.152 0.100 1 446 429 402 SEP CA C 57.318 0.500 1 447 429 402 SEP CB C 65.844 0.500 1 448 429 402 SEP N N 118.014 0.120 1 449 430 403 ASP H H 8.474 0.007 1 450 430 403 ASP C C 176.552 0.100 1 451 430 403 ASP CA C 54.301 0.500 1 452 430 403 ASP CB C 41.361 0.500 1 453 430 403 ASP N N 122.913 0.120 1 454 431 404 GLY H H 8.141 0.007 1 455 431 404 GLY C C 173.773 0.100 1 456 431 404 GLY CA C 45.221 0.500 1 457 431 404 GLY N N 109.060 0.120 1 458 432 405 SEP H H 8.401 0.007 1 459 432 405 SEP C C 173.741 0.100 1 460 432 405 SEP CA C 56.873 0.500 1 461 432 405 SEP CB C 65.948 0.500 1 462 432 405 SEP N N 116.311 0.120 1 463 433 406 TRP H H 8.155 0.007 1 464 433 406 TRP C C 175.909 0.100 1 465 433 406 TRP CA C 56.702 0.500 1 466 433 406 TRP CB C 29.920 0.500 1 467 433 406 TRP N N 123.090 0.120 1 468 434 407 SEP H H 8.588 0.007 1 469 434 407 SEP C C 173.625 0.100 1 470 434 407 SEP CA C 57.242 0.500 1 471 434 407 SEP CB C 66.260 0.500 1 472 434 407 SEP N N 118.966 0.120 1 473 435 408 TPO H H 8.897 0.007 1 474 435 408 TPO C C 173.732 0.100 1 475 435 408 TPO CA C 62.292 0.500 1 476 435 408 TPO CB C 72.250 0.500 1 477 435 408 TPO N N 119.916 0.120 1 478 436 409 VAL H H 8.356 0.007 1 479 436 409 VAL C C 175.960 0.100 1 480 436 409 VAL CA C 61.597 0.500 1 481 436 409 VAL CB C 33.236 0.500 1 482 436 409 VAL N N 124.783 0.120 1 483 437 410 SEP H H 8.829 0.007 1 484 437 410 SEP C C 174.149 0.100 1 485 437 410 SEP CA C 57.603 0.500 1 486 437 410 SEP CB C 65.866 0.500 1 487 437 410 SEP N N 121.569 0.120 1 488 438 411 GLU H H 8.470 0.007 1 489 438 411 GLU C C 176.158 0.100 1 490 438 411 GLU CA C 56.301 0.500 1 491 438 411 GLU CB C 30.473 0.500 1 492 438 411 GLU N N 123.393 0.120 1 493 439 412 GLU H H 8.487 0.007 1 494 439 412 GLU C C 176.137 0.100 1 495 439 412 GLU CA C 56.606 0.500 1 496 439 412 GLU CB C 30.230 0.500 1 497 439 412 GLU N N 123.211 0.120 1 498 440 413 ALA H H 8.428 0.007 1 499 440 413 ALA C C 177.643 0.100 1 500 440 413 ALA CA C 52.200 0.500 1 501 440 413 ALA CB C 19.307 0.500 1 502 440 413 ALA N N 126.409 0.120 1 503 441 414 SER H H 8.348 0.007 1 504 441 414 SER C C 177.606 0.100 1 505 441 414 SER CA C 58.149 0.500 1 506 441 414 SER CB C 63.785 0.500 1 507 441 414 SER N N 116.072 0.120 1 508 442 415 GLU H H 8.507 0.007 1 509 442 415 GLU C C 175.900 0.100 1 510 442 415 GLU CA C 56.454 0.500 1 511 442 415 GLU CB C 30.200 0.500 1 512 442 415 GLU N N 122.870 0.120 1 513 443 416 ASP H H 8.352 0.007 1 514 443 416 ASP C C 175.981 0.100 1 515 443 416 ASP CA C 54.322 0.500 1 516 443 416 ASP CB C 41.006 0.500 1 517 443 416 ASP N N 121.545 0.120 1 518 444 417 VAL H H 8.077 0.007 1 519 444 417 VAL C C 175.942 0.100 1 520 444 417 VAL CA C 62.090 0.500 1 521 444 417 VAL CB C 32.430 0.500 1 522 444 417 VAL N N 120.504 0.120 1 523 445 418 VAL H H 8.220 0.007 1 524 445 418 VAL C C 175.002 0.100 1 525 445 418 VAL CA C 62.029 0.500 1 526 445 418 VAL CB C 32.421 0.500 1 527 445 418 VAL N N 124.186 0.120 1 528 449 422 ALA C C 177.340 0.100 1 529 449 422 ALA CA C 52.557 0.500 1 530 449 422 ALA CB C 18.800 0.500 1 531 450 423 TRP H H 7.874 0.007 1 532 450 423 TRP C C 175.981 0.100 1 533 450 423 TRP CA C 57.166 0.500 1 534 450 423 TRP CB C 29.366 0.500 1 535 450 423 TRP N N 118.731 0.120 1 536 451 424 SER H H 7.821 0.007 1 537 451 424 SER C C 175.981 0.100 1 538 451 424 SER CA C 57.803 0.500 1 539 451 424 SER CB C 63.697 0.500 1 540 451 424 SER N N 116.804 0.120 1 541 452 425 HIS H H 8.197 0.007 1 542 452 425 HIS C C 175.415 0.100 1 543 452 425 HIS CA C 50.857 0.500 1 544 452 425 HIS CB C 32.945 0.500 1 545 452 425 HIS N N 126.869 0.120 1 546 453 426 PRO C C 176.787 0.100 1 547 453 426 PRO CA C 63.296 0.500 1 548 453 426 PRO CB C 31.875 0.500 1 549 454 427 GLN H H 8.637 0.007 1 550 454 427 GLN C C 175.559 0.100 1 551 454 427 GLN CA C 55.864 0.500 1 552 454 427 GLN CB C 29.246 0.500 1 553 454 427 GLN N N 120.486 0.120 1 554 455 428 PHE H H 8.126 0.007 1 555 455 428 PHE C C 175.397 0.100 1 556 455 428 PHE CA C 57.299 0.500 1 557 455 428 PHE CB C 39.586 0.500 1 558 455 428 PHE N N 120.476 0.120 1 559 456 429 GLU H H 8.274 0.007 1 560 456 429 GLU C C 175.112 0.100 1 561 456 429 GLU CA C 56.385 0.500 1 562 456 429 GLU CB C 30.237 0.500 1 563 456 429 GLU N N 122.719 0.120 1 564 457 430 LYS H H 7.876 0.007 1 565 457 430 LYS C C 171.179 0.100 1 566 457 430 LYS CA C 57.644 0.500 1 567 457 430 LYS CB C 33.601 0.500 1 568 457 430 LYS N N 127.362 0.120 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details ; Due to phosphorylations, resonances for residues between 398-416, 427-441 and 432-437 were multiple. This weak intensity population is called Minor conformer1. ; loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D HN(CO)CACB' '3D HNCO' '3D HN(CA)CO' '3D HN(CA)NNH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'NS5A-D1D2D3, Minor conformer1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 398 371 ASP H H 8.297 0.007 1 2 398 371 ASP C C 175.709 0.100 1 3 398 371 ASP CA C 54.294 0.500 1 4 398 371 ASP CB C 40.897 0.500 1 5 398 371 ASP N N 120.147 0.120 1 6 399 372 GLN H H 8.167 0.007 1 7 399 372 GLN C C 173.632 0.100 1 8 399 372 GLN CA C 53.412 0.500 1 9 399 372 GLN CB C 29.107 0.500 1 10 399 372 GLN N N 121.174 0.120 1 11 400 373 PRO C C 177.064 0.100 1 12 400 373 PRO CA C 62.827 0.500 1 13 400 373 PRO CB C 32.017 0.500 1 14 401 374 SEP H H 9.033 0.007 1 15 401 374 SEP C C 174.101 0.100 1 16 401 374 SEP CA C 57.716 0.500 1 17 401 374 SEP CB C 65.860 0.500 1 18 401 374 SEP N N 118.096 0.120 1 19 402 375 ASP H H 8.368 0.007 1 20 402 375 ASP C C 175.776 0.100 1 21 402 375 ASP CA C 53.801 0.500 1 22 402 375 ASP CB C 41.413 0.500 1 23 402 375 ASP N N 122.127 0.120 1 24 403 376 ASP H H 8.320 0.007 1 25 403 376 ASP C C 176.975 0.100 1 26 403 376 ASP CA C 54.242 0.500 1 27 403 376 ASP CB C 40.977 0.500 1 28 403 376 ASP N N 121.731 0.120 1 29 404 377 GLY H H 8.405 0.007 1 30 404 377 GLY C C 174.067 0.100 1 31 404 377 GLY CA C 45.272 0.500 1 32 404 377 GLY N N 109.315 0.120 1 33 405 378 ASP H H 8.237 0.007 1 34 405 378 ASP C C 176.003 0.100 1 35 405 378 ASP CA C 54.140 0.500 1 36 405 378 ASP CB C 41.303 0.500 1 37 405 378 ASP N N 120.602 0.120 1 38 406 379 ALA H H 8.287 0.007 1 39 406 379 ALA C C 178.137 0.100 1 40 406 379 ALA CA C 52.523 0.500 1 41 406 379 ALA CB C 19.048 0.500 1 42 406 379 ALA N N 124.957 0.120 1 43 407 380 GLY H H 8.301 0.007 1 44 407 380 GLY C C 174.252 0.100 1 45 407 380 GLY CA C 44.982 0.500 1 46 407 380 GLY N N 108.210 0.120 1 47 408 381 SEP H H 8.844 0.007 1 48 408 381 SEP C C 174.245 0.100 1 49 408 381 SEP CA C 57.752 0.500 1 50 408 381 SEP CB C 65.838 0.500 1 51 408 381 SEP N N 117.054 0.120 1 52 409 382 ASP H H 8.530 0.007 1 53 409 382 ASP C C 176.271 0.100 1 54 409 382 ASP CA C 54.217 0.500 1 55 409 382 ASP CB C 40.723 0.500 1 56 409 382 ASP N N 122.389 0.120 1 57 410 383 VAL H H 7.978 0.007 1 58 410 383 VAL C C 176.433 0.100 1 59 410 383 VAL CA C 62.401 0.500 1 60 410 383 VAL CB C 32.504 0.500 1 61 410 383 VAL N N 120.065 0.120 1 62 411 384 GLU H H 8.425 0.007 1 63 411 384 GLU C C 176.553 0.100 1 64 411 384 GLU CA C 56.779 0.500 1 65 411 384 GLU CB C 29.837 0.500 1 66 411 384 GLU N N 123.964 0.120 1 67 412 385 SER H H 8.182 0.007 1 68 412 385 SER C C 174.303 0.100 1 69 412 385 SER CA C 58.434 0.500 1 70 412 385 SER CB C 63.631 0.500 1 71 412 385 SER N N 116.601 0.120 1 72 413 386 TYR H H 8.129 0.007 1 73 413 386 TYR C C 175.880 0.100 1 74 413 386 TYR CA C 58.155 0.500 1 75 413 386 TYR CB C 38.516 0.500 1 76 413 386 TYR N N 122.132 0.120 1 77 414 387 SER H H 8.143 0.007 1 78 414 387 SER C C 174.331 0.100 1 79 414 387 SER CA C 58.337 0.500 1 80 414 387 SER CB C 63.725 0.500 1 81 414 387 SER N N 117.139 0.120 1 82 415 388 SER H H 8.205 0.007 1 83 415 388 SER C C 174.185 0.100 1 84 415 388 SER CA C 58.324 0.500 1 85 415 388 SER CB C 63.399 0.500 1 86 415 388 SER N N 117.819 0.120 1 87 416 389 MET H H 8.227 0.007 1 88 416 389 MET C C 173.679 0.100 1 89 416 389 MET CA C 53.231 0.500 1 90 416 389 MET CB C 32.210 0.500 1 91 416 389 MET N N 123.254 0.120 1 stop_ save_ save_assigned_chem_shift_list_3 _Saveframe_category assigned_chemical_shifts _Details ; Due to phosphorylations, resonances for residues between 398-416, 427-441 and 432-437 were multiple. This weak intensity population is called Minor conformer2. ; loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D HN(CO)CACB' '3D HNCO' '3D HN(CA)CO' '3D HN(CA)NNH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'NS5A-D1D2D3, Minor conformer2' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 427 400 ASP H H 8.422 0.007 1 2 427 400 ASP C C 176.457 0.100 1 3 427 400 ASP CA C 54.250 0.500 1 4 427 400 ASP CB C 40.769 0.500 1 5 427 400 ASP N N 119.875 0.120 1 6 428 401 LEU H H 8.069 0.007 1 7 428 401 LEU C C 177.642 0.100 1 8 428 401 LEU CA C 54.928 0.500 1 9 428 401 LEU CB C 41.708 0.500 1 10 428 401 LEU N N 122.975 0.120 1 11 429 402 SER H H 8.273 0.007 1 12 429 402 SER C C 174.480 0.100 1 13 429 402 SER CA C 58.543 0.500 1 14 429 402 SER CB C 63.678 0.500 1 15 429 402 SER N N 116.451 0.120 1 16 430 403 ASP H H 8.271 0.007 1 17 430 403 ASP C C 176.853 0.100 1 18 430 403 ASP CA C 54.280 0.500 1 19 430 403 ASP CB C 40.966 0.500 1 20 430 403 ASP N N 122.241 0.120 1 21 431 404 GLY H H 8.258 0.007 1 22 431 404 GLY C C 174.610 0.100 1 23 431 404 GLY CA C 45.272 0.500 1 24 431 404 GLY N N 109.344 0.120 1 25 432 405 SER H H 8.167 0.007 1 26 432 405 SER C C 174.403 0.100 1 27 432 405 SER CA C 58.682 0.500 1 28 432 405 SER CB C 63.477 0.500 1 29 432 405 SER N N 115.888 0.120 1 30 433 406 TRP H H 8.016 0.007 1 31 433 406 TRP C C 176.151 0.100 1 32 433 406 TRP CA C 57.259 0.500 1 33 433 406 TRP CB C 29.310 0.500 1 34 433 406 TRP N N 122.310 0.120 1 35 434 407 SER H H 7.984 0.007 1 36 434 407 SER C C 174.467 0.100 1 37 434 407 SER CA C 58.036 0.500 1 38 434 407 SER CB C 63.692 0.500 1 39 434 407 SER N N 116.933 0.120 1 40 435 408 THR H H 8.082 0.007 1 41 435 408 THR C C 174.498 0.100 1 42 435 408 THR CA C 61.931 0.500 1 43 435 408 THR CB C 69.645 0.500 1 44 435 408 THR N N 116.065 0.120 1 45 436 409 VAL H H 8.072 0.007 1 46 436 409 VAL C C 176.061 0.100 1 47 436 409 VAL CA C 62.245 0.500 1 48 436 409 VAL CB C 32.616 0.500 1 49 436 409 VAL N N 122.316 0.120 1 50 437 410 SER H H 8.365 0.007 1 51 437 410 SER C C 174.002 0.100 1 52 437 410 SER CA C 58.159 0.500 1 53 437 410 SER CB C 63.680 0.500 1 54 437 410 SER N N 119.883 0.120 1 55 438 411 GLU H H 8.487 0.007 1 56 438 411 GLU C C 176.357 0.100 1 57 438 411 GLU CA C 56.382 0.500 1 58 438 411 GLU CB C 30.232 0.500 1 59 438 411 GLU N N 123.490 0.120 1 60 439 412 GLU H H 8.373 0.007 1 61 439 412 GLU C C 176.355 0.100 1 62 439 412 GLU CA C 56.488 0.500 1 63 439 412 GLU CB C 29.781 0.500 1 64 439 412 GLU N N 121.817 0.120 1 65 440 413 ALA H H 8.320 0.007 1 66 440 413 ALA C C 177.601 0.100 1 67 440 413 ALA CA C 52.289 0.500 1 68 440 413 ALA CB C 19.074 0.500 1 69 440 413 ALA N N 125.545 0.120 1 70 441 414 SER H H 8.263 0.007 1 71 441 414 SER C C 174.768 0.100 1 72 441 414 SER CA C 58.374 0.500 1 73 441 414 SER CB C 63.723 0.500 1 74 441 414 SER N N 115.686 0.120 1 stop_ save_ save_assigned_chem_shift_list_4 _Saveframe_category assigned_chemical_shifts _Details ; Due to phosphorylations, resonances for residues between 398-416, 427-441 and 432-437 were multiple. This weak intensity population is called Minor conformer3. ; loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D HN(CO)CACB' '3D HNCO' '3D HN(CA)CO' '3D HN(CA)NNH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'NS5A-D1D2D3, Minor conformer3' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 432 405 SEP H H 8.434 0.007 1 2 432 405 SEP C C 173.843 0.100 1 3 432 405 SEP CA C 56.876 0.500 1 4 432 405 SEP CB C 65.813 0.500 1 5 432 405 SEP N N 116.267 0.120 1 6 433 406 TRP H H 8.161 0.007 1 7 433 406 TRP C C 175.909 0.100 1 8 433 406 TRP CA C 56.876 0.500 1 9 433 406 TRP CB C 29.983 0.500 1 10 433 406 TRP N N 123.061 0.120 1 11 434 407 SEP H H 8.623 0.007 1 12 434 407 SEP C C 173.630 0.100 1 13 434 407 SEP CA C 57.252 0.500 1 14 434 407 SEP CB C 65.956 0.500 1 15 434 407 SEP N N 118.858 0.120 1 16 435 408 TPO H H 8.925 0.007 1 17 435 408 TPO C C 173.763 0.100 1 18 435 408 TPO CA C 62.021 0.500 1 19 435 408 TPO CB C 72.171 0.500 1 20 435 408 TPO N N 119.965 0.120 1 21 436 409 VAL H H 8.357 0.007 1 22 436 409 VAL C C 174.083 0.100 1 23 436 409 VAL CA C 61.568 0.500 1 24 436 409 VAL CB C 33.193 0.500 1 25 436 409 VAL N N 124.775 0.120 1 26 437 410 SEP H H 8.845 0.007 1 27 437 410 SEP C C 174.083 0.100 1 28 437 410 SEP CA C 57.670 0.500 1 29 437 410 SEP CB C 65.814 0.500 1 30 437 410 SEP N N 121.307 0.120 1 stop_ save_