data_25731 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Ensemble Solution structure of the phosphoenolpyruvate-Enzyme I complex from the bacterial hosphotransferase system ; _BMRB_accession_number 25731 _BMRB_flat_file_name bmr25731.str _Entry_type original _Submission_date 2015-07-28 _Accession_date 2015-07-28 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; Ensemble Solution structure of the phosphoenolpyruvate-Enzyme I complex from the bacterial hosphotransferase system as determined by NMR residual dipolar couplings and solution X-ray scattering. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Venditti Vincenzo . . 2 Schwieters Charles D. . 3 Grishaev Alexander . . 4 Clore 'G. Marius' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 95 "15N chemical shifts" 95 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-08-31 original BMRB . stop_ _Original_release_date 2015-08-31 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Dynamic equilibrium between closed and partially-closed states of the Enzyme I-phosphoenolpyruvate complex from the bacterial phosphotransferase system uncovered by NMR residual dipolar couplings and solution X-ray scattering ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Venditti Vincenzo . . 2 Schwieters Charles D. . 3 Grishaev Alexander . . 4 Clore 'G. Marius' . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'phosphoenolpyruvate-Enzyme I complex from the bacterial hosphotransferase system' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity entity_2 $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 63419.953 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 573 _Mol_residue_sequence ; MISGILASPGIAFGKALLLK EDEIVIDRKKISADQVDQEV ERFLSGRAKASAQLETIKTK AGETFGEEKEAIFEGHIMLL EDEELEQEIIALIKDKHMTA DAAAHEVIEGQASALEELDD EYLKERAADVRDIGKRLLRN ILGLKIIDLSAIQDEVILVA ADLTPSETAQLNLKKVLGFI TDAGGRTSHTSIMARSLELP AIVGTGSVTSQVKNDDYLIL DAVNNQVYVNPTNEVIDKMR AVQEQVASEKAELAKLKDLP AITLDGHQVEVCANIGTVRD VEGAERNGAEGVGLYRTEFL FMDRDALPTEEEQFAAYKAV AEACGSQAVIVRTMDIGGDK ELPYMNFPKEENPFLGWRAI RIAMDRREILRDQLRAILRA SAFGKLRIMFPMIISVEEVR ALRKEIEIYKQELRDEGKAF DESIEIGVMVETPAAATIAR HLAKEVDFFSIGTNDLTQYT LAVDRGNDMISHLYQPMSPS VLNLIKQVIDASHAEGKWTG MCGELAGDERATLLLLGMGL DEFSMSAISIPRIKKIIRNT NFEDAKVLAEQALAQPTTDE LMTLVNKFIEEKT ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ILE 3 3 SER 4 4 GLY 5 5 ILE 6 6 LEU 7 7 ALA 8 8 SER 9 9 PRO 10 10 GLY 11 11 ILE 12 12 ALA 13 13 PHE 14 14 GLY 15 15 LYS 16 16 ALA 17 17 LEU 18 18 LEU 19 19 LEU 20 20 LYS 21 21 GLU 22 22 ASP 23 23 GLU 24 24 ILE 25 25 VAL 26 26 ILE 27 27 ASP 28 28 ARG 29 29 LYS 30 30 LYS 31 31 ILE 32 32 SER 33 33 ALA 34 34 ASP 35 35 GLN 36 36 VAL 37 37 ASP 38 38 GLN 39 39 GLU 40 40 VAL 41 41 GLU 42 42 ARG 43 43 PHE 44 44 LEU 45 45 SER 46 46 GLY 47 47 ARG 48 48 ALA 49 49 LYS 50 50 ALA 51 51 SER 52 52 ALA 53 53 GLN 54 54 LEU 55 55 GLU 56 56 THR 57 57 ILE 58 58 LYS 59 59 THR 60 60 LYS 61 61 ALA 62 62 GLY 63 63 GLU 64 64 THR 65 65 PHE 66 66 GLY 67 67 GLU 68 68 GLU 69 69 LYS 70 70 GLU 71 71 ALA 72 72 ILE 73 73 PHE 74 74 GLU 75 75 GLY 76 76 HIS 77 77 ILE 78 78 MET 79 79 LEU 80 80 LEU 81 81 GLU 82 82 ASP 83 83 GLU 84 84 GLU 85 85 LEU 86 86 GLU 87 87 GLN 88 88 GLU 89 89 ILE 90 90 ILE 91 91 ALA 92 92 LEU 93 93 ILE 94 94 LYS 95 95 ASP 96 96 LYS 97 97 HIS 98 98 MET 99 99 THR 100 100 ALA 101 101 ASP 102 102 ALA 103 103 ALA 104 104 ALA 105 105 HIS 106 106 GLU 107 107 VAL 108 108 ILE 109 109 GLU 110 110 GLY 111 111 GLN 112 112 ALA 113 113 SER 114 114 ALA 115 115 LEU 116 116 GLU 117 117 GLU 118 118 LEU 119 119 ASP 120 120 ASP 121 121 GLU 122 122 TYR 123 123 LEU 124 124 LYS 125 125 GLU 126 126 ARG 127 127 ALA 128 128 ALA 129 129 ASP 130 130 VAL 131 131 ARG 132 132 ASP 133 133 ILE 134 134 GLY 135 135 LYS 136 136 ARG 137 137 LEU 138 138 LEU 139 139 ARG 140 140 ASN 141 141 ILE 142 142 LEU 143 143 GLY 144 144 LEU 145 145 LYS 146 146 ILE 147 147 ILE 148 148 ASP 149 149 LEU 150 150 SER 151 151 ALA 152 152 ILE 153 153 GLN 154 154 ASP 155 155 GLU 156 156 VAL 157 157 ILE 158 158 LEU 159 159 VAL 160 160 ALA 161 161 ALA 162 162 ASP 163 163 LEU 164 164 THR 165 165 PRO 166 166 SER 167 167 GLU 168 168 THR 169 169 ALA 170 170 GLN 171 171 LEU 172 172 ASN 173 173 LEU 174 174 LYS 175 175 LYS 176 176 VAL 177 177 LEU 178 178 GLY 179 179 PHE 180 180 ILE 181 181 THR 182 182 ASP 183 183 ALA 184 184 GLY 185 185 GLY 186 186 ARG 187 187 THR 188 188 SER 189 189 HIS 190 190 THR 191 191 SER 192 192 ILE 193 193 MET 194 194 ALA 195 195 ARG 196 196 SER 197 197 LEU 198 198 GLU 199 199 LEU 200 200 PRO 201 201 ALA 202 202 ILE 203 203 VAL 204 204 GLY 205 205 THR 206 206 GLY 207 207 SER 208 208 VAL 209 209 THR 210 210 SER 211 211 GLN 212 212 VAL 213 213 LYS 214 214 ASN 215 215 ASP 216 216 ASP 217 217 TYR 218 218 LEU 219 219 ILE 220 220 LEU 221 221 ASP 222 222 ALA 223 223 VAL 224 224 ASN 225 225 ASN 226 226 GLN 227 227 VAL 228 228 TYR 229 229 VAL 230 230 ASN 231 231 PRO 232 232 THR 233 233 ASN 234 234 GLU 235 235 VAL 236 236 ILE 237 237 ASP 238 238 LYS 239 239 MET 240 240 ARG 241 241 ALA 242 242 VAL 243 243 GLN 244 244 GLU 245 245 GLN 246 246 VAL 247 247 ALA 248 248 SER 249 249 GLU 250 250 LYS 251 251 ALA 252 252 GLU 253 253 LEU 254 254 ALA 255 255 LYS 256 256 LEU 257 257 LYS 258 258 ASP 259 259 LEU 260 260 PRO 261 261 ALA 262 262 ILE 263 263 THR 264 264 LEU 265 265 ASP 266 266 GLY 267 267 HIS 268 268 GLN 269 269 VAL 270 270 GLU 271 271 VAL 272 272 CYS 273 273 ALA 274 274 ASN 275 275 ILE 276 276 GLY 277 277 THR 278 278 VAL 279 279 ARG 280 280 ASP 281 281 VAL 282 282 GLU 283 283 GLY 284 284 ALA 285 285 GLU 286 286 ARG 287 287 ASN 288 288 GLY 289 289 ALA 290 290 GLU 291 291 GLY 292 292 VAL 293 293 GLY 294 294 LEU 295 295 TYR 296 296 ARG 297 297 THR 298 298 GLU 299 299 PHE 300 300 LEU 301 301 PHE 302 302 MET 303 303 ASP 304 304 ARG 305 305 ASP 306 306 ALA 307 307 LEU 308 308 PRO 309 309 THR 310 310 GLU 311 311 GLU 312 312 GLU 313 313 GLN 314 314 PHE 315 315 ALA 316 316 ALA 317 317 TYR 318 318 LYS 319 319 ALA 320 320 VAL 321 321 ALA 322 322 GLU 323 323 ALA 324 324 CYS 325 325 GLY 326 326 SER 327 327 GLN 328 328 ALA 329 329 VAL 330 330 ILE 331 331 VAL 332 332 ARG 333 333 THR 334 334 MET 335 335 ASP 336 336 ILE 337 337 GLY 338 338 GLY 339 339 ASP 340 340 LYS 341 341 GLU 342 342 LEU 343 343 PRO 344 344 TYR 345 345 MET 346 346 ASN 347 347 PHE 348 348 PRO 349 349 LYS 350 350 GLU 351 351 GLU 352 352 ASN 353 353 PRO 354 354 PHE 355 355 LEU 356 356 GLY 357 357 TRP 358 358 ARG 359 359 ALA 360 360 ILE 361 361 ARG 362 362 ILE 363 363 ALA 364 364 MET 365 365 ASP 366 366 ARG 367 367 ARG 368 368 GLU 369 369 ILE 370 370 LEU 371 371 ARG 372 372 ASP 373 373 GLN 374 374 LEU 375 375 ARG 376 376 ALA 377 377 ILE 378 378 LEU 379 379 ARG 380 380 ALA 381 381 SER 382 382 ALA 383 383 PHE 384 384 GLY 385 385 LYS 386 386 LEU 387 387 ARG 388 388 ILE 389 389 MET 390 390 PHE 391 391 PRO 392 392 MET 393 393 ILE 394 394 ILE 395 395 SER 396 396 VAL 397 397 GLU 398 398 GLU 399 399 VAL 400 400 ARG 401 401 ALA 402 402 LEU 403 403 ARG 404 404 LYS 405 405 GLU 406 406 ILE 407 407 GLU 408 408 ILE 409 409 TYR 410 410 LYS 411 411 GLN 412 412 GLU 413 413 LEU 414 414 ARG 415 415 ASP 416 416 GLU 417 417 GLY 418 418 LYS 419 419 ALA 420 420 PHE 421 421 ASP 422 422 GLU 423 423 SER 424 424 ILE 425 425 GLU 426 426 ILE 427 427 GLY 428 428 VAL 429 429 MET 430 430 VAL 431 431 GLU 432 432 THR 433 433 PRO 434 434 ALA 435 435 ALA 436 436 ALA 437 437 THR 438 438 ILE 439 439 ALA 440 440 ARG 441 441 HIS 442 442 LEU 443 443 ALA 444 444 LYS 445 445 GLU 446 446 VAL 447 447 ASP 448 448 PHE 449 449 PHE 450 450 SER 451 451 ILE 452 452 GLY 453 453 THR 454 454 ASN 455 455 ASP 456 456 LEU 457 457 THR 458 458 GLN 459 459 TYR 460 460 THR 461 461 LEU 462 462 ALA 463 463 VAL 464 464 ASP 465 465 ARG 466 466 GLY 467 467 ASN 468 468 ASP 469 469 MET 470 470 ILE 471 471 SER 472 472 HIS 473 473 LEU 474 474 TYR 475 475 GLN 476 476 PRO 477 477 MET 478 478 SER 479 479 PRO 480 480 SER 481 481 VAL 482 482 LEU 483 483 ASN 484 484 LEU 485 485 ILE 486 486 LYS 487 487 GLN 488 488 VAL 489 489 ILE 490 490 ASP 491 491 ALA 492 492 SER 493 493 HIS 494 494 ALA 495 495 GLU 496 496 GLY 497 497 LYS 498 498 TRP 499 499 THR 500 500 GLY 501 501 MET 502 502 CYS 503 503 GLY 504 504 GLU 505 505 LEU 506 506 ALA 507 507 GLY 508 508 ASP 509 509 GLU 510 510 ARG 511 511 ALA 512 512 THR 513 513 LEU 514 514 LEU 515 515 LEU 516 516 LEU 517 517 GLY 518 518 MET 519 519 GLY 520 520 LEU 521 521 ASP 522 522 GLU 523 523 PHE 524 524 SER 525 525 MET 526 526 SER 527 527 ALA 528 528 ILE 529 529 SER 530 530 ILE 531 531 PRO 532 532 ARG 533 533 ILE 534 534 LYS 535 535 LYS 536 536 ILE 537 537 ILE 538 538 ARG 539 539 ASN 540 540 THR 541 541 ASN 542 542 PHE 543 543 GLU 544 544 ASP 545 545 ALA 546 546 LYS 547 547 VAL 548 548 LEU 549 549 ALA 550 550 GLU 551 551 GLN 552 552 ALA 553 553 LEU 554 554 ALA 555 555 GLN 556 556 PRO 557 557 THR 558 558 THR 559 559 ASP 560 560 GLU 561 561 LEU 562 562 MET 563 563 THR 564 564 LEU 565 565 VAL 566 566 ASN 567 567 LYS 568 568 PHE 569 569 ILE 570 570 GLU 571 571 GLU 572 572 LYS 573 573 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 18392 EIC 54.62 316 99.68 100.00 0.00e+00 PDB 2KX9 "Solution Structure Of The Enzyme I Dimer Using Residual Dipolar Couplings And Small Angle X-Ray Scattering" 100.00 573 100.00 100.00 0.00e+00 PDB 2L5H "Solution Structure Of The H189q Mutant Of The Enzyme I Dimer Using Residual Dipolar Couplings And Small Angle X-Ray Scattering" 100.00 573 99.83 99.83 0.00e+00 PDB 2N5T "Ensemble Solution Structure Of The Phosphoenolpyruvate-enzyme I Complex From The Bacterial Hosphotransferase System" 100.00 575 100.00 100.00 0.00e+00 PDB 2XDF "Solution Structure Of The Enzyme I Dimer Complexed With Hpr Using Residual Dipolar Couplings And Small Angle X-Ray Scattering" 100.00 573 100.00 100.00 0.00e+00 DBJ BAA16290 "PEP-protein phosphotransferase of PTS system [Escherichia coli str. K12 substr. W3110]" 100.00 575 100.00 100.00 0.00e+00 DBJ BAB36711 "PEP-protein phosphotransferase system enzyme I [Escherichia coli O157:H7 str. Sakai]" 100.00 575 99.83 100.00 0.00e+00 DBJ BAG78231 "PTS system enzyme I [Escherichia coli SE11]" 100.00 575 99.83 100.00 0.00e+00 DBJ BAI26669 "PEP-protein phosphotransferase PtsI [Escherichia coli O26:H11 str. 11368]" 100.00 575 99.83 100.00 0.00e+00 DBJ BAI31701 "PEP-protein phosphotransferase PtsI [Escherichia coli O103:H2 str. 12009]" 100.00 575 99.83 100.00 0.00e+00 EMBL CAP76888 "Phosphoenolpyruvate-protein phosphotransferase [Escherichia coli LF82]" 100.00 575 99.83 100.00 0.00e+00 EMBL CAQ32794 "PTS enzyme I, subunit of EIIAsc, EIIBgl, EIIChb, CmtAB mannitol PTS permease, enzyme II [glc], fructose PTS transporter, EIIABC" 100.00 575 99.83 100.00 0.00e+00 EMBL CAQ88296 "PEP-protein phosphotransferase of PTS system (enzyme I) [Escherichia fergusonii ATCC 35469]" 100.00 575 98.60 99.65 0.00e+00 EMBL CAQ99314 "PEP-protein phosphotransferase of PTS system (enzyme I) [Escherichia coli IAI1]" 100.00 575 99.83 100.00 0.00e+00 EMBL CAR03878 "PEP-protein phosphotransferase of PTS system (enzyme I) [Escherichia coli S88]" 100.00 575 99.65 99.83 0.00e+00 GB AAA24385 "enzyme I [Escherichia coli]" 100.00 575 100.00 100.00 0.00e+00 GB AAA24441 "enzyme I [Escherichia coli]" 100.00 575 100.00 100.00 0.00e+00 GB AAA27060 "enzyme I [Salmonella enterica subsp. enterica serovar Typhimurium]" 100.00 575 97.21 99.48 0.00e+00 GB AAC75469 "PEP-protein phosphotransferase of PTS system (enzyme I) [Escherichia coli str. K-12 substr. MG1655]" 100.00 575 100.00 100.00 0.00e+00 GB AAG57535 "PEP-protein phosphotransferase system enzyme I [Escherichia coli O157:H7 str. EDL933]" 100.00 575 99.83 100.00 0.00e+00 REF NP_311315 "phosphoenolpyruvate-protein phosphotransferase [Escherichia coli O157:H7 str. Sakai]" 100.00 575 99.83 100.00 0.00e+00 REF NP_416911 "PEP-protein phosphotransferase of PTS system (enzyme I) [Escherichia coli str. K-12 substr. MG1655]" 100.00 575 100.00 100.00 0.00e+00 REF NP_461367 "phosphoenolpyruvate-protein phosphotransferase [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" 100.00 575 97.21 99.48 0.00e+00 REF NP_708271 "phosphoenolpyruvate-protein phosphotransferase [Shigella flexneri 2a str. 301]" 100.00 575 99.83 100.00 0.00e+00 REF WP_000112669 "phosphoenolpyruvate--protein phosphotransferase, partial [Escherichia coli]" 93.72 539 99.81 100.00 0.00e+00 SP P08839 "RecName: Full=Phosphoenolpyruvate-protein phosphotransferase; AltName: Full=Phosphotransferase system, enzyme I" 100.00 575 100.00 100.00 0.00e+00 SP P0A249 "RecName: Full=Phosphoenolpyruvate-protein phosphotransferase; AltName: Full=Phosphotransferase system, enzyme I" 100.00 575 97.21 99.48 0.00e+00 SP P0A250 "RecName: Full=Phosphoenolpyruvate-protein phosphotransferase; AltName: Full=Phosphotransferase system, enzyme I" 100.00 575 97.21 99.48 0.00e+00 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity enterobacteria 562 Bacteria . Escherichia coli 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 $entity 'recombinant technology' . Escherichia coli . pET11 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 $entity 0.4 mM '[U-13C; U-15N; U-2H]' TRIS 20 mM 'natural abundance' EDTA 1 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 2 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_Xplor-NIH _Saveframe_category software _Name Xplor-NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_ARTSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name ARTSY _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _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' 0.1 . M pH 7.4 . pH pressure 1 . atm temperature 273 . 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 water H 1 protons ppm 4.7 internal direct . . . 1 water N 15 protons ppm 4.7 internal indirect . . . 0.1013717 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 . loop_ _Experiment_label '2D 1H-15N HSQC' 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 entity_1 _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 4 4 GLY H H 8.608 . . 2 4 4 GLY N N 109.068 . . 3 5 5 ILE H H 9.573 . . 4 5 5 ILE N N 131.711 . . 5 7 7 ALA H H 7.841 . . 6 7 7 ALA N N 130.884 . . 7 8 8 SER H H 7.715 . . 8 8 8 SER N N 111.971 . . 9 10 10 GLY H H 6.261 . . 10 10 10 GLY N N 104.297 . . 11 14 14 GLY H H 8.294 . . 12 14 14 GLY N N 108.348 . . 13 18 18 LEU H H 8.839 . . 14 18 18 LEU N N 129.007 . . 15 19 19 LEU H H 8.982 . . 16 19 19 LEU N N 129.235 . . 17 23 23 GLU H H 8.471 . . 18 23 23 GLU N N 122.434 . . 19 24 24 ILE H H 8.459 . . 20 24 24 ILE N N 124.551 . . 21 25 25 VAL H H 8.087 . . 22 25 25 VAL N N 131.023 . . 23 26 26 ILE H H 7.994 . . 24 26 26 ILE N N 126.563 . . 25 27 27 ASP H H 9.479 . . 26 27 27 ASP N N 128.838 . . 27 28 28 ARG H H 8.299 . . 28 28 28 ARG N N 124.609 . . 29 29 29 LYS H H 8.152 . . 30 29 29 LYS N N 123.043 . . 31 30 30 LYS H H 8.346 . . 32 30 30 LYS N N 123.947 . . 33 32 32 SER H H 8.102 . . 34 32 32 SER N N 114.432 . . 35 37 37 ASP H H 8.539 . . 36 37 37 ASP N N 118.749 . . 37 40 40 VAL H H 8.817 . . 38 40 40 VAL N N 122.242 . . 39 41 41 GLU H H 7.910 . . 40 41 41 GLU N N 119.003 . . 41 45 45 SER H H 9.073 . . 42 45 45 SER N N 116.937 . . 43 46 46 GLY H H 7.990 . . 44 46 46 GLY N N 111.188 . . 45 47 47 ARG H H 8.755 . . 46 47 47 ARG N N 123.155 . . 47 56 56 THR H H 7.602 . . 48 56 56 THR N N 116.925 . . 49 58 58 LYS H H 8.611 . . 50 58 58 LYS N N 120.834 . . 51 68 68 GLU H H 8.986 . . 52 68 68 GLU N N 120.644 . . 53 71 71 ALA H H 7.660 . . 54 71 71 ALA N N 118.782 . . 55 75 75 GLY H H 7.803 . . 56 75 75 GLY N N 106.782 . . 57 81 81 GLU H H 7.963 . . 58 81 81 GLU N N 113.885 . . 59 83 83 GLU H H 9.055 . . 60 83 83 GLU N N 129.401 . . 61 92 92 LEU H H 7.422 . . 62 92 92 LEU N N 118.295 . . 63 93 93 ILE H H 7.601 . . 64 93 93 ILE N N 120.627 . . 65 94 94 LYS H H 8.498 . . 66 94 94 LYS N N 115.650 . . 67 96 96 LYS H H 7.154 . . 68 96 96 LYS N N 115.886 . . 69 100 100 ALA H H 10.542 . . 70 100 100 ALA N N 121.819 . . 71 101 101 ASP H H 9.437 . . 72 101 101 ASP N N 109.661 . . 73 104 104 ALA H H 8.328 . . 74 104 104 ALA N N 118.118 . . 75 110 110 GLY H H 7.984 . . 76 110 110 GLY N N 108.385 . . 77 113 113 SER H H 8.406 . . 78 113 113 SER N N 112.590 . . 79 115 115 LEU H H 7.467 . . 80 115 115 LEU N N 118.313 . . 81 116 116 GLU H H 7.756 . . 82 116 116 GLU N N 116.378 . . 83 117 117 GLU H H 7.446 . . 84 117 117 GLU N N 117.307 . . 85 118 118 LEU H H 7.218 . . 86 118 118 LEU N N 119.474 . . 87 122 122 TYR H H 8.258 . . 88 122 122 TYR N N 119.867 . . 89 134 134 GLY H H 8.746 . . 90 134 134 GLY N N 109.570 . . 91 138 138 LEU H H 8.921 . . 92 138 138 LEU N N 119.451 . . 93 143 143 GLY H H 7.673 . . 94 143 143 GLY N N 109.192 . . 95 146 146 ILE H H 8.295 . . 96 146 146 ILE N N 126.426 . . 97 148 148 ASP H H 8.369 . . 98 148 148 ASP N N 126.756 . . 99 151 151 ALA H H 7.407 . . 100 151 151 ALA N N 125.461 . . 101 152 152 ILE H H 6.746 . . 102 152 152 ILE N N 119.784 . . 103 158 158 LEU H H 8.058 . . 104 158 158 LEU N N 127.511 . . 105 161 161 ALA H H 9.201 . . 106 161 161 ALA N N 125.207 . . 107 162 162 ASP H H 7.475 . . 108 162 162 ASP N N 110.996 . . 109 181 181 THR H H 8.354 . . 110 181 181 THR N N 111.899 . . 111 206 206 GLY H H 10.135 . . 112 206 206 GLY N N 117.211 . . 113 207 207 SER H H 7.865 . . 114 207 207 SER N N 112.839 . . 115 208 208 VAL H H 7.799 . . 116 208 208 VAL N N 128.351 . . 117 209 209 THR H H 9.742 . . 118 209 209 THR N N 113.459 . . 119 210 210 SER H H 7.630 . . 120 210 210 SER N N 114.577 . . 121 212 212 VAL H H 7.299 . . 122 212 212 VAL N N 119.189 . . 123 213 213 LYS H H 8.871 . . 124 213 213 LYS N N 124.796 . . 125 214 214 ASN H H 8.508 . . 126 214 214 ASN N N 118.397 . . 127 220 220 LEU H H 9.089 . . 128 220 220 LEU N N 130.815 . . 129 222 222 ALA H H 8.440 . . 130 222 222 ALA N N 128.761 . . 131 229 229 VAL H H 8.483 . . 132 229 229 VAL N N 123.649 . . 133 230 230 ASN H H 10.129 . . 134 230 230 ASN N N 124.668 . . 135 232 232 THR H H 7.786 . . 136 232 232 THR N N 109.569 . . 137 283 283 GLY H H 8.129 . . 138 283 283 GLY N N 107.398 . . 139 288 288 GLY H H 7.774 . . 140 288 288 GLY N N 106.551 . . 141 291 291 GLY H H 7.360 . . 142 291 291 GLY N N 106.112 . . 143 330 330 ILE H H 7.596 . . 144 330 330 ILE N N 125.891 . . 145 331 331 VAL H H 8.978 . . 146 331 331 VAL N N 130.011 . . 147 332 332 ARG H H 7.923 . . 148 332 332 ARG N N 128.386 . . 149 368 368 GLU H H 9.831 . . 150 368 368 GLU N N 120.295 . . 151 370 370 LEU H H 6.739 . . 152 370 370 LEU N N 121.704 . . 153 373 373 GLN H H 7.260 . . 154 373 373 GLN N N 115.819 . . 155 384 384 GLY H H 7.286 . . 156 384 384 GLY N N 106.461 . . 157 386 386 LEU H H 9.300 . . 158 386 386 LEU N N 126.834 . . 159 399 399 VAL H H 6.947 . . 160 399 399 VAL N N 117.218 . . 161 419 419 ALA H H 8.324 . . 162 419 419 ALA N N 125.187 . . 163 420 420 PHE H H 7.151 . . 164 420 420 PHE N N 110.844 . . 165 422 422 GLU H H 8.442 . . 166 422 422 GLU N N 127.390 . . 167 423 423 SER H H 8.591 . . 168 423 423 SER N N 115.144 . . 169 425 425 GLU H H 8.779 . . 170 425 425 GLU N N 128.863 . . 171 426 426 ILE H H 9.634 . . 172 426 426 ILE N N 122.399 . . 173 427 427 GLY H H 9.038 . . 174 427 427 GLY N N 116.513 . . 175 475 475 GLN H H 5.948 . . 176 475 475 GLN N N 126.671 . . 177 481 481 VAL H H 6.827 . . 178 481 481 VAL N N 123.573 . . 179 496 496 GLY H H 7.913 . . 180 496 496 GLY N N 108.132 . . 181 498 498 TRP H H 6.657 . . 182 498 498 TRP N N 114.239 . . 183 499 499 THR H H 9.872 . . 184 499 499 THR N N 115.578 . . 185 557 557 THR H H 6.536 . . 186 557 557 THR N N 132.226 . . 187 558 558 THR H H 9.116 . . 188 558 558 THR N N 121.278 . . 189 559 559 ASP H H 9.227 . . 190 559 559 ASP N N 121.304 . . stop_ save_