data_27431 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for BamA barrel of E.coli ; _BMRB_accession_number 27431 _BMRB_flat_file_name bmr27431.str _Entry_type original _Submission_date 2018-03-20 _Accession_date 2018-03-20 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Backbone 1H, 13C, and 15N Chemical Shift Assignments of the BamA barrel from E.coli with a C-terminal extension.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hartmann Jean-Baptiste . . 2 Zahn Michael . . 3 Hiller Sebastian . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 191 "13C chemical shifts" 293 "15N chemical shifts" 191 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-09-19 original BMRB . stop_ _Original_release_date 2018-03-20 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Sequence-Specific Solution NMR Assignments of the beta-Barrel Insertase BamA to Monitor Its Conformational Ensemble at the Atomic Level ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30125090 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hartmann Jean-Baptiste B. . 2 Zahn Michael . . 3 Burmann 'Irena Matecko' M. . 4 Bibow Stefan . . 5 Hiller Sebastian . . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_name_full 'Journal of the American Chemical Society' _Journal_volume 140 _Journal_issue 36 _Journal_ISSN 1520-5126 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11252 _Page_last 11260 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'BamA C-terminal extended barrel' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label BamA $BamA_barrel stop_ _System_molecular_weight 49548.07 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_BamA_barrel _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common BamA_barrel _Molecular_mass 49548.07 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 442 _Mol_residue_sequence ; MGSSHHHHHHSSGENLYFQH MRNTGSFNFGIGYATESGVS FQAGVQQDNWLGTGYAVGIN GTKNDYQTYAELSVTNPYFT VDGVSLGGRLFYNDFQADDA DLSDYTNKSYGTDVTLGFPI NEYNSLRAGLGYVHNSLSNM QPQVAMWRYLYSMGEHPSTS DQDNSFKTDDFTFNYGWTYN KLDRGYFPTDGSRVNLTGKV TIPGSDNEYYKVTLDTATYV PIDDDHKWVVLGRTRWGYGD GLGGKEMPFYENFYAGGSST VRGFQSNTIGPKAVYFPHQA SNYDPDYDYESATQDGAKDL SKSDDAVGGNAMAVASLEFI TPTPFISDKYANSVRTSFFW DMGTVWDTNWDSSQYSGYPD YSDPSNIRMSAGIALQWMSP LGPLVFSYAQPFKKYDGDKA EQFQFNIGKTWMENVALDFS YEQSRIRSVDVGTWIAGVGY RF ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 400 MET 2 401 GLY 3 402 SER 4 403 SER 5 404 HIS 6 405 HIS 7 406 HIS 8 407 HIS 9 408 HIS 10 409 HIS 11 410 SER 12 411 SER 13 412 GLY 14 413 GLU 15 414 ASN 16 415 LEU 17 416 TYR 18 417 PHE 19 418 GLN 20 419 HIS 21 420 MET 22 421 ARG 23 422 ASN 24 423 THR 25 424 GLY 26 425 SER 27 426 PHE 28 427 ASN 29 428 PHE 30 429 GLY 31 430 ILE 32 431 GLY 33 432 TYR 34 433 ALA 35 434 THR 36 435 GLU 37 436 SER 38 437 GLY 39 438 VAL 40 439 SER 41 440 PHE 42 441 GLN 43 442 ALA 44 443 GLY 45 444 VAL 46 445 GLN 47 446 GLN 48 447 ASP 49 448 ASN 50 449 TRP 51 450 LEU 52 451 GLY 53 452 THR 54 453 GLY 55 454 TYR 56 455 ALA 57 456 VAL 58 457 GLY 59 458 ILE 60 459 ASN 61 460 GLY 62 461 THR 63 462 LYS 64 463 ASN 65 464 ASP 66 465 TYR 67 466 GLN 68 467 THR 69 468 TYR 70 469 ALA 71 470 GLU 72 471 LEU 73 472 SER 74 473 VAL 75 474 THR 76 475 ASN 77 476 PRO 78 477 TYR 79 478 PHE 80 479 THR 81 480 VAL 82 481 ASP 83 482 GLY 84 483 VAL 85 484 SER 86 485 LEU 87 486 GLY 88 487 GLY 89 488 ARG 90 489 LEU 91 490 PHE 92 491 TYR 93 492 ASN 94 493 ASP 95 494 PHE 96 495 GLN 97 496 ALA 98 497 ASP 99 498 ASP 100 499 ALA 101 500 ASP 102 501 LEU 103 502 SER 104 503 ASP 105 504 TYR 106 505 THR 107 506 ASN 108 507 LYS 109 508 SER 110 509 TYR 111 510 GLY 112 511 THR 113 512 ASP 114 513 VAL 115 514 THR 116 515 LEU 117 516 GLY 118 517 PHE 119 518 PRO 120 519 ILE 121 520 ASN 122 521 GLU 123 522 TYR 124 523 ASN 125 524 SER 126 525 LEU 127 526 ARG 128 527 ALA 129 528 GLY 130 529 LEU 131 530 GLY 132 531 TYR 133 532 VAL 134 533 HIS 135 534 ASN 136 535 SER 137 536 LEU 138 537 SER 139 538 ASN 140 539 MET 141 540 GLN 142 541 PRO 143 542 GLN 144 543 VAL 145 544 ALA 146 545 MET 147 546 TRP 148 547 ARG 149 548 TYR 150 549 LEU 151 550 TYR 152 551 SER 153 552 MET 154 553 GLY 155 554 GLU 156 555 HIS 157 556 PRO 158 557 SER 159 558 THR 160 559 SER 161 560 ASP 162 561 GLN 163 562 ASP 164 563 ASN 165 564 SER 166 565 PHE 167 566 LYS 168 567 THR 169 568 ASP 170 569 ASP 171 570 PHE 172 571 THR 173 572 PHE 174 573 ASN 175 574 TYR 176 575 GLY 177 576 TRP 178 577 THR 179 578 TYR 180 579 ASN 181 580 LYS 182 581 LEU 183 582 ASP 184 583 ARG 185 584 GLY 186 585 TYR 187 586 PHE 188 587 PRO 189 588 THR 190 589 ASP 191 590 GLY 192 591 SER 193 592 ARG 194 593 VAL 195 594 ASN 196 595 LEU 197 596 THR 198 597 GLY 199 598 LYS 200 599 VAL 201 600 THR 202 601 ILE 203 602 PRO 204 603 GLY 205 604 SER 206 605 ASP 207 606 ASN 208 607 GLU 209 608 TYR 210 609 TYR 211 610 LYS 212 611 VAL 213 612 THR 214 613 LEU 215 614 ASP 216 615 THR 217 616 ALA 218 617 THR 219 618 TYR 220 619 VAL 221 620 PRO 222 621 ILE 223 622 ASP 224 623 ASP 225 624 ASP 226 625 HIS 227 626 LYS 228 627 TRP 229 628 VAL 230 629 VAL 231 630 LEU 232 631 GLY 233 632 ARG 234 633 THR 235 634 ARG 236 635 TRP 237 636 GLY 238 637 TYR 239 638 GLY 240 639 ASP 241 640 GLY 242 641 LEU 243 642 GLY 244 643 GLY 245 644 LYS 246 645 GLU 247 646 MET 248 647 PRO 249 648 PHE 250 649 TYR 251 650 GLU 252 651 ASN 253 652 PHE 254 653 TYR 255 654 ALA 256 655 GLY 257 656 GLY 258 657 SER 259 658 SER 260 659 THR 261 660 VAL 262 661 ARG 263 662 GLY 264 663 PHE 265 664 GLN 266 665 SER 267 666 ASN 268 667 THR 269 668 ILE 270 669 GLY 271 670 PRO 272 671 LYS 273 672 ALA 274 673 VAL 275 674 TYR 276 675 PHE 277 676 PRO 278 677 HIS 279 678 GLN 280 679 ALA 281 680 SER 282 681 ASN 283 682 TYR 284 683 ASP 285 684 PRO 286 685 ASP 287 686 TYR 288 687 ASP 289 688 TYR 290 689 GLU 291 690 SER 292 691 ALA 293 692 THR 294 693 GLN 295 694 ASP 296 695 GLY 297 696 ALA 298 697 LYS 299 698 ASP 300 699 LEU 301 700 SER 302 701 LYS 303 702 SER 304 703 ASP 305 704 ASP 306 705 ALA 307 706 VAL 308 707 GLY 309 708 GLY 310 709 ASN 311 710 ALA 312 711 MET 313 712 ALA 314 713 VAL 315 714 ALA 316 715 SER 317 716 LEU 318 717 GLU 319 718 PHE 320 719 ILE 321 720 THR 322 721 PRO 323 722 THR 324 723 PRO 325 724 PHE 326 725 ILE 327 726 SER 328 727 ASP 329 728 LYS 330 729 TYR 331 730 ALA 332 731 ASN 333 732 SER 334 733 VAL 335 734 ARG 336 735 THR 337 736 SER 338 737 PHE 339 738 PHE 340 739 TRP 341 740 ASP 342 741 MET 343 742 GLY 344 743 THR 345 744 VAL 346 745 TRP 347 746 ASP 348 747 THR 349 748 ASN 350 749 TRP 351 750 ASP 352 751 SER 353 752 SER 354 753 GLN 355 754 TYR 356 755 SER 357 756 GLY 358 757 TYR 359 758 PRO 360 759 ASP 361 760 TYR 362 761 SER 363 762 ASP 364 763 PRO 365 764 SER 366 765 ASN 367 766 ILE 368 767 ARG 369 768 MET 370 769 SER 371 770 ALA 372 771 GLY 373 772 ILE 374 773 ALA 375 774 LEU 376 775 GLN 377 776 TRP 378 777 MET 379 778 SER 380 779 PRO 381 780 LEU 382 781 GLY 383 782 PRO 384 783 LEU 385 784 VAL 386 785 PHE 387 786 SER 388 787 TYR 389 788 ALA 390 789 GLN 391 790 PRO 392 791 PHE 393 792 LYS 394 793 LYS 395 794 TYR 396 795 ASP 397 796 GLY 398 797 ASP 399 798 LYS 400 799 ALA 401 800 GLU 402 801 GLN 403 802 PHE 404 803 GLN 405 804 PHE 406 805 ASN 407 806 ILE 408 807 GLY 409 808 LYS 410 809 THR 411 810 TRP 412 811 MET 413 812 GLU 414 813 ASN 415 814 VAL 416 815 ALA 417 816 LEU 418 817 ASP 419 818 PHE 420 819 SER 421 820 TYR 422 821 GLU 423 822 GLN 424 823 SER 425 824 ARG 426 825 ILE 427 826 ARG 428 827 SER 429 828 VAL 430 829 ASP 431 830 VAL 432 831 GLY 433 832 THR 434 833 TRP 435 834 ILE 436 835 ALA 437 836 GLY 438 837 VAL 439 838 GLY 440 839 TYR 441 840 ARG 442 841 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 PDB 6FSU BamA . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $BamA_barrel 'E. coli' 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 _Variant _Vector_name $BamA_barrel 'recombinant technology' . Escherichia coli K12 LEMO(DE3) pET15b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_BamA_triple_labeled _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BamA_barrel 700 uM '[U-13C; U-15N; U-2H]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' LDAO 0.1 % [U-2H] stop_ save_ save_BamA-Ala _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BamA_barrel 180 uM '[U-2H], [U-15N]-Ala' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' LDAO 0.1 '% v/v' 'natural abundance' stop_ save_ save_BamA-Val _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BamA_barrel 160 uM '[U-2H], [U-15N]-Val' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' LDAO 0.1 '% v/v' 'natural abundance' stop_ save_ save_BamA-Ile _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BamA_barrel 100 uM '[U-2H], [U-15N]-Ile' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' LDAO 0.1 '% v/v' 'natural abundance' stop_ save_ save_BamA-Leu _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BamA_barrel 100 uM '[U-2H], [U-15N]-Leu' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' LDAO 0.1 '% v/v' 'natural abundance' stop_ save_ save_BamA-Met _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BamA_barrel 220 uM '[U-2H], [U-15N]-Leu' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' LDAO 0.1 '% v/v' 'natural abundance' stop_ save_ save_BamA-Gly _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BamA_barrel 454 uM '[U-2H], [U-15N]-Gly' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' LDAO 0.1 '% v/v' 'natural abundance' stop_ save_ save_BamA-Thr _Saveframe_category sample _Sample_type solution _Details 'Culture supplemented with 14N Serine and Glycine to prevent scrambling' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BamA_barrel 256 uM '[U-2H], [U-15N]-Thr' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' LDAO 0.1 '% v/v' 'natural abundance' stop_ save_ save_BamA-Asp _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BamA_barrel 240 uM '[U-2H; U-15N], [U-14N]-Asp' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' LDAO 0.1 '% v/v' 'natural abundance' stop_ save_ save_BamA-His _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BamA_barrel 140 uM '[U-2H], [U-15N]-His' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' LDAO 0.1 '% v/v' 'natural abundance' stop_ save_ save_BamA-Gln _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BamA_barrel 190 uM '[U-2H; U-15N], [U-14N]-Gln' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' LDAO 0.1 '% v/v' 'natural abundance' stop_ save_ save_BamA-Arg _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BamA_barrel 115 uM '[U-2H], [U-15N]-Arg' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' LDAO 0.1 '% v/v' 'natural abundance' stop_ save_ save_BamA-Lys _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BamA_barrel 140 uM '[U-13C; U-15N; U-2H] [U-12C; U-14N]-Lys' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' LDAO 0.1 '% v/v' 'natural abundance' stop_ save_ save_BamA-Trp _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BamA_barrel 250 uM '[U-2H; U-15N], [U-14N]-Trp' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' LDAO 0.1 '% v/v' 'natural abundance' stop_ save_ save_BamA-Serine _Saveframe_category sample _Sample_type solution _Details ; Threonine was labeled, and allowed to scramble to serines and glycines. Threonines and glycines were identified from their respective spectra. Remaining peaks were identified as serines. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BamA_barrel 211 uM '[U-2H], [U-15N]-Thr' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' LDAO 0.1 '% v/v' 'natural abundance' stop_ save_ save_BamA-Phe _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BamA_barrel 200 uM '[U-2H], [U-15N]-Phe' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' LDAO 0.1 '% v/v' 'natural abundance' stop_ save_ save_BamA-Tyr _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BamA_barrel 320 uM '[U-2H], [U-15N]-Tyr' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' LDAO 0.1 '% v/v' 'natural abundance' stop_ save_ save_BamA-HHN-NOESY _Saveframe_category sample _Sample_type solution _Details 'Sample for 3D-HHN Noesy' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BamA_barrel 700 uM '[U-15N; U-2H]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' LDAO 0.1 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_700 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_900 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $BamA_triple_labeled save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $BamA_triple_labeled save_ save_3D_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $BamA-HHN-NOESY 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' 0.15 . M pH 7.5 . pH pressure 1 . atm temperature 310.15 . 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 . loop_ _Experiment_label '3D HNCA' '3D HNCACB' stop_ loop_ _Sample_label $BamA_triple_labeled stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name BamA _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 1 423 24 THR H H 9.9968 0.02 1 2 423 24 THR CA C 64.437 0.3 1 3 423 24 THR N N 116.579 0.3 1 4 424 25 GLY H H 8.6878 0.02 1 5 424 25 GLY CA C 44.104 0.3 1 6 424 25 GLY N N 111.717 0.3 1 7 425 26 SER H H 8.0878 0.02 1 8 425 26 SER CA C 60.085 0.3 1 9 425 26 SER CB C 64.432 0.3 1 10 425 26 SER N N 118.364 0.3 1 11 428 29 PHE H H 8.0218 0.02 1 12 428 29 PHE CA C 52.479 0.3 1 13 428 29 PHE N N 124.231 0.3 1 14 429 30 GLY H H 9.2178 0.02 1 15 429 30 GLY CA C 45.234 0.3 1 16 429 30 GLY N N 108.522 0.3 1 17 444 45 VAL H H 8.7638 0.02 1 18 444 45 VAL CA C 59.278 0.3 1 19 444 45 VAL N N 116.682 0.3 1 20 446 47 GLN H H 9.0248 0.02 1 21 446 47 GLN CA C 54.69 0.3 1 22 446 47 GLN CB C 31.487 0.3 1 23 446 47 GLN N N 123.708 0.3 1 24 455 56 ALA H H 9.2728 0.02 1 25 455 56 ALA CA C 50.34 0.3 1 26 455 56 ALA CB C 19.369 0.3 1 27 455 56 ALA N N 125.862 0.3 1 28 456 57 VAL H H 8.4918 0.02 1 29 456 57 VAL CA C 59.499 0.3 1 30 456 57 VAL CB C 34.011 0.3 1 31 456 57 VAL N N 122.178 0.3 1 32 457 58 GLY H H 8.9038 0.02 1 33 457 58 GLY CA C 44.612 0.3 1 34 457 58 GLY N N 113.608 0.3 1 35 458 59 ILE H H 8.6168 0.02 1 36 458 59 ILE CA C 59.152 0.3 1 37 458 59 ILE N N 120.164 0.3 1 38 461 62 THR H H 9.5918 0.02 1 39 461 62 THR CA C 60.212 0.3 1 40 461 62 THR CB C 71.945 0.3 1 41 461 62 THR N N 115.323 0.3 1 42 463 64 ASN H H 7.3138 0.02 1 43 463 64 ASN CA C 53.89 0.3 1 44 463 64 ASN N N 117.623 0.3 1 45 464 65 ASP H H 8.8518 0.02 1 46 464 65 ASP CA C 55.528 0.3 1 47 464 65 ASP CB C 38.871 0.3 1 48 464 65 ASP N N 122.48 0.3 1 49 465 66 TYR H H 7.8498 0.02 1 50 465 66 TYR CA C 58.353 0.3 1 51 465 66 TYR CB C 37.846 0.3 1 52 465 66 TYR N N 119.247 0.3 1 53 468 69 TYR H H 9.1968 0.02 1 54 468 69 TYR CA C 56.117 0.3 1 55 468 69 TYR N N 128.892 0.3 1 56 470 71 GLU H H 9.2338 0.02 1 57 470 71 GLU CA C 53.887 0.3 1 58 470 71 GLU N N 124.18 0.3 1 59 471 72 LEU H H 9.0018 0.02 1 60 471 72 LEU CA C 53.418 0.3 1 61 471 72 LEU N N 126.093 0.3 1 62 472 73 SER H H 9.6288 0.02 1 63 472 73 SER CA C 55.756 0.3 1 64 472 73 SER CB C 65.86 0.3 1 65 472 73 SER N N 120.778 0.3 1 66 473 74 VAL H H 8.6908 0.02 1 67 473 74 VAL CA C 59.863 0.3 1 68 473 74 VAL CB C 34.074 0.3 1 69 473 74 VAL N N 122.236 0.3 1 70 474 75 THR H H 9.1118 0.02 1 71 474 75 THR CA C 60.588 0.3 1 72 474 75 THR CB C 71.942 0.3 1 73 474 75 THR N N 119.173 0.3 1 74 477 78 TYR H H 7.7548 0.02 1 75 477 78 TYR CA C 55.646 0.3 1 76 477 78 TYR CB C 37.186 0.3 1 77 477 78 TYR N N 118.239 0.3 1 78 478 79 PHE H H 8.1448 0.02 1 79 478 79 PHE CA C 60.144 0.3 1 80 478 79 PHE N N 124.918 0.3 1 81 484 85 SER H H 9.0318 0.02 1 82 484 85 SER CA C 55.386 0.3 1 83 484 85 SER CB C 65.82 0.3 1 84 484 85 SER N N 122.237 0.3 1 85 485 86 LEU H H 8.3138 0.02 1 86 485 86 LEU CA C 53.534 0.3 1 87 485 86 LEU CB C 44.977 0.3 1 88 485 86 LEU N N 122.712 0.3 1 89 486 87 GLY H H 8.8328 0.02 1 90 486 87 GLY CA C 44.801 0.3 1 91 486 87 GLY N N 114.458 0.3 1 92 487 88 GLY H H 9.3648 0.02 1 93 487 88 GLY CA C 44.231 0.3 1 94 487 88 GLY N N 110.763 0.3 1 95 488 89 ARG H H 8.9728 0.02 1 96 488 89 ARG CA C 54.476 0.3 1 97 488 89 ARG CB C 33.317 0.3 1 98 488 89 ARG N N 120.141 0.3 1 99 489 90 LEU H H 9.2268 0.02 1 100 489 90 LEU CA C 54.48 0.3 1 101 489 90 LEU CB C 44.614 0.3 1 102 489 90 LEU N N 126.424 0.3 1 103 490 91 PHE H H 8.6948 0.02 1 104 490 91 PHE CA C 56.002 0.3 1 105 490 91 PHE CB C 42.784 0.3 1 106 490 91 PHE N N 120.429 0.3 1 107 492 93 ASN H H 8.9598 0.02 1 108 492 93 ASN CA C 52.24 0.3 1 109 492 93 ASN CB C 43.415 0.3 1 110 492 93 ASN N N 126.566 0.3 1 111 507 108 LYS H H 8.5318 0.02 1 112 507 108 LYS CA C 51.043 0.3 1 113 507 108 LYS N N 127.366 0.3 1 114 508 109 SER H H 9.4448 0.02 1 115 508 109 SER CA C 54.943 0.3 1 116 508 109 SER CB C 66.136 0.3 1 117 508 109 SER N N 119.642 0.3 1 118 509 110 TYR H H 8.1318 0.02 1 119 509 110 TYR CA C 54.891 0.3 1 120 509 110 TYR N N 115.956 0.3 1 121 510 111 GLY H H 7.309 0.02 1 122 510 111 GLY CA C 45.941 0.3 1 123 510 111 GLY N N 104.7 0.3 1 124 511 112 THR H H 8.8338 0.02 1 125 511 112 THR CA C 58.471 0.3 1 126 511 112 THR N N 113.547 0.3 1 127 512 113 ASP H H 8.6698 0.02 1 128 512 113 ASP CA C 53.059 0.3 1 129 512 113 ASP N N 123.183 0.3 1 130 513 114 VAL H H 8.7618 0.02 1 131 513 114 VAL CA C 60.497 0.3 1 132 513 114 VAL CB C 33.633 0.3 1 133 513 114 VAL N N 118.392 0.3 1 134 514 115 THR H H 9.1668 0.02 1 135 514 115 THR CA C 61.957 0.3 1 136 514 115 THR CB C 71.122 0.3 1 137 514 115 THR N N 121.993 0.3 1 138 515 116 LEU H H 9.4708 0.02 1 139 515 116 LEU CA C 53.032 0.3 1 140 515 116 LEU N N 130.835 0.3 1 141 516 117 GLY H H 8.5218 0.02 1 142 516 117 GLY CA C 43.497 0.3 1 143 516 117 GLY N N 110.156 0.3 1 144 517 118 PHE H H 9.1748 0.02 1 145 517 118 PHE CA C 54.077 0.3 1 146 517 118 PHE CB C 40.512 0.3 1 147 517 118 PHE N N 121.397 0.3 1 148 522 123 TYR H H 7.8688 0.02 1 149 522 123 TYR CA C 59.175 0.3 1 150 522 123 TYR N N 118.596 0.3 1 151 523 124 ASN H H 8.8978 0.02 1 152 523 124 ASN CA C 52.469 0.3 1 153 523 124 ASN N N 123.217 0.3 1 154 524 125 SER H H 9.1268 0.02 1 155 524 125 SER CA C 56.946 0.3 1 156 524 125 SER CB C 65.252 0.3 1 157 524 125 SER N N 117.404 0.3 1 158 525 126 LEU H H 8.7488 0.02 1 159 525 126 LEU CA C 52.963 0.3 1 160 525 126 LEU CB C 45.756 0.3 1 161 525 126 LEU N N 124.21 0.3 1 162 527 128 ALA H H 8.9048 0.02 1 163 527 128 ALA CA C 50.581 0.3 1 164 527 128 ALA CB C 21.664 0.3 1 165 527 128 ALA N N 122.051 0.3 1 166 528 129 GLY H H 8.8518 0.02 1 167 528 129 GLY CA C 45.905 0.3 1 168 528 129 GLY N N 108.382 0.3 1 169 529 130 LEU H H 8.2768 0.02 1 170 529 130 LEU CA C 52.528 0.3 1 171 529 130 LEU N N 119.123 0.3 1 172 530 131 GLY H H 9.1768 0.02 1 173 530 131 GLY CA C 44.548 0.3 1 174 530 131 GLY N N 108.134 0.3 1 175 531 132 TYR H H 9.2228 0.02 1 176 531 132 TYR CA C 54.934 0.3 1 177 531 132 TYR N N 121.182 0.3 1 178 532 133 VAL H H 8.4478 0.02 1 179 532 133 VAL CA C 59.906 0.3 1 180 532 133 VAL CB C 34.011 0.3 1 181 532 133 VAL N N 128.013 0.3 1 182 533 134 HIS H H 8.7928 0.02 1 183 533 134 HIS CA C 53.349 0.3 1 184 533 134 HIS CB C 28.962 0.3 1 185 533 134 HIS N N 130.472 0.3 1 186 534 135 ASN H H 8.1198 0.02 1 187 534 135 ASN CA C 52.691 0.3 1 188 534 135 ASN CB C 40.303 0.3 1 189 534 135 ASN N N 119.763 0.3 1 190 536 137 LEU H H 9.1828 0.02 1 191 536 137 LEU CA C 53.143 0.3 1 192 536 137 LEU N N 131.715 0.3 1 193 542 143 GLN H H 6.6198 0.02 1 194 542 143 GLN CA C 53.837 0.3 1 195 542 143 GLN N N 120.102 0.3 1 196 543 144 VAL H H 8.4518 0.02 1 197 543 144 VAL CA C 67.525 0.3 1 198 543 144 VAL N N 121.413 0.3 1 199 548 149 TYR H H 7.9528 0.02 1 200 548 149 TYR CA C 52.838 0.3 1 201 548 149 TYR N N 121.167 0.3 1 202 549 150 LEU H H 8.2878 0.02 1 203 549 150 LEU CA C 56.701 0.3 1 204 549 150 LEU N N 116.013 0.3 1 205 550 151 TYR H H 7.2648 0.02 1 206 550 151 TYR CA C 53.42 0.3 1 207 550 151 TYR CB C 42.784 0.3 1 208 550 151 TYR N N 115.481 0.3 1 209 551 152 SER H H 6.9428 0.02 1 210 551 152 SER CA C 57.768 0.3 1 211 551 152 SER CB C 64.243 0.3 1 212 551 152 SER N N 126.617 0.3 1 213 552 153 MET H H 6.9638 0.02 1 214 552 153 MET CA C 53.417 0.3 1 215 552 153 MET N N 119.412 0.3 1 216 553 154 GLY H H 7.9588 0.02 1 217 553 154 GLY CA C 44.802 0.3 1 218 553 154 GLY N N 108.85 0.3 1 219 554 155 GLU H H 7.3928 0.02 1 220 554 155 GLU CA C 54.154 0.3 1 221 554 155 GLU CB C 29.909 0.3 1 222 554 155 GLU N N 120.117 0.3 1 223 561 162 GLN H H 8.9308 0.02 1 224 561 162 GLN CA C 61.496 0.3 1 225 561 162 GLN N N 117.257 0.3 1 226 562 163 ASP H H 9.1858 0.02 1 227 562 163 ASP CA C 51.543 0.3 1 228 562 163 ASP N N 124.134 0.3 1 229 563 164 ASN H H 8.7258 0.02 1 230 563 164 ASN CA C 55.047 0.3 1 231 563 164 ASN N N 131.813 0.3 1 232 565 166 PHE H H 8.6548 0.02 1 233 565 166 PHE CA C 57.645 0.3 1 234 565 166 PHE CB C 41.441 0.3 1 235 565 166 PHE N N 123.214 0.3 1 236 566 167 LYS H H 7.6298 0.02 1 237 566 167 LYS CA C 53.901 0.3 1 238 566 167 LYS CB C 34.516 0.3 1 239 566 167 LYS N N 126.572 0.3 1 240 567 168 THR H H 8.1408 0.02 1 241 567 168 THR CA C 59.057 0.3 1 242 567 168 THR N N 113.085 0.3 1 243 568 169 ASP H H 9.5218 0.02 1 244 568 169 ASP CA C 54.331 0.3 1 245 568 169 ASP CB C 44.425 0.3 1 246 568 169 ASP N N 121.877 0.3 1 247 569 170 ASP H H 8.5698 0.02 1 248 569 170 ASP CA C 53.053 0.3 1 249 569 170 ASP N N 121.718 0.3 1 250 571 172 THR H H 9.6588 0.02 1 251 571 172 THR CA C 59.197 0.3 1 252 571 172 THR CB C 70.617 0.3 1 253 571 172 THR N N 113.098 0.3 1 254 572 173 PHE H H 9.0588 0.02 1 255 572 173 PHE CA C 56.166 0.3 1 256 572 173 PHE N N 121.224 0.3 1 257 573 174 ASN H H 8.3008 0.02 1 258 573 174 ASN CA C 51.019 0.3 1 259 573 174 ASN CB C 40.323 0.3 1 260 573 174 ASN N N 126.116 0.3 1 261 574 175 TYR H H 8.1878 0.02 1 262 574 175 TYR CA C 57.794 0.3 1 263 574 175 TYR CB C 40.196 0.3 1 264 574 175 TYR N N 117.551 0.3 1 265 575 176 GLY H H 8.0188 0.02 1 266 575 176 GLY CA C 45.721 0.3 1 267 575 176 GLY N N 116.67 0.3 1 268 576 177 TRP H H 9.1968 0.02 1 269 576 177 TRP CA C 55.344 0.3 1 270 576 177 TRP CB C 32.118 0.3 1 271 576 177 TRP N N 123.3 0.3 1 272 577 178 THR H H 8.6798 0.02 1 273 577 178 THR CA C 60.971 0.3 1 274 577 178 THR CB C 71.587 0.3 1 275 577 178 THR N N 124.531 0.3 1 276 578 179 TYR H H 8.9318 0.02 1 277 578 179 TYR CA C 54.886 0.3 1 278 578 179 TYR CB C 40.662 0.3 1 279 578 179 TYR N N 130.429 0.3 1 280 579 180 ASN H H 8.7318 0.02 1 281 579 180 ASN CA C 52.779 0.3 1 282 579 180 ASN CB C 40.003 0.3 1 283 579 180 ASN N N 126.566 0.3 1 284 580 181 LYS H H 8.3628 0.02 1 285 580 181 LYS CA C 54.886 0.3 1 286 580 181 LYS N N 129.951 0.3 1 287 581 182 LEU H H 7.6688 0.02 1 288 581 182 LEU CA C 53.89 0.3 1 289 581 182 LEU CB C 42.52 0.3 1 290 581 182 LEU N N 122.308 0.3 1 291 590 191 GLY H H 8.1028 0.02 1 292 590 191 GLY CA C 43.946 0.3 1 293 590 191 GLY N N 112.991 0.3 1 294 591 192 SER H H 7.2738 0.02 1 295 591 192 SER CA C 57.825 0.3 1 296 591 192 SER CB C 67.816 0.3 1 297 591 192 SER N N 111.136 0.3 1 298 592 193 ARG H H 9.2108 0.02 1 299 592 193 ARG CA C 54.195 0.3 1 300 592 193 ARG N N 121.656 0.3 1 301 593 194 VAL H H 9.7138 0.02 1 302 593 194 VAL CA C 60.412 0.3 1 303 593 194 VAL N N 127.671 0.3 1 304 594 195 ASN H H 9.1318 0.02 1 305 594 195 ASN CA C 52.272 0.3 1 306 594 195 ASN N N 124.385 0.3 1 307 595 196 LEU H H 9.4708 0.02 1 308 595 196 LEU CA C 53.543 0.3 1 309 595 196 LEU N N 131.835 0.3 1 310 596 197 THR H H 9.1238 0.02 1 311 596 197 THR CA C 60.232 0.3 1 312 596 197 THR CB C 71.407 0.3 1 313 596 197 THR N N 121.071 0.3 1 314 597 198 GLY H H 8.3728 0.02 1 315 597 198 GLY CA C 44.802 0.3 1 316 597 198 GLY N N 111.816 0.3 1 317 598 199 LYS H H 8.6478 0.02 1 318 598 199 LYS CA C 54.505 0.3 1 319 598 199 LYS CB C 35.372 0.3 1 320 598 199 LYS N N 117.207 0.3 1 321 599 200 VAL H H 8.9908 0.02 1 322 599 200 VAL CA C 59.685 0.3 1 323 599 200 VAL N N 121.18 0.3 1 324 600 201 THR H H 8.1538 0.02 1 325 600 201 THR CA C 61.223 0.3 1 326 600 201 THR N N 117.171 0.3 1 327 601 202 ILE H H 8.6048 0.02 1 328 601 202 ILE CA C 57.57 0.3 1 329 601 202 ILE N N 121.088 0.3 1 330 605 206 ASP H H 8.5708 0.02 1 331 605 206 ASP CA C 57.632 0.3 1 332 605 206 ASP N N 125.573 0.3 1 333 608 209 TYR H H 8.6448 0.02 1 334 608 209 TYR CA C 56.692 0.3 1 335 608 209 TYR N N 119.5 0.3 1 336 609 210 TYR H H 8.3908 0.02 1 337 609 210 TYR CA C 54.726 0.3 1 338 609 210 TYR CB C 41.9 0.3 1 339 609 210 TYR N N 114.619 0.3 1 340 610 211 LYS H H 8.4568 0.02 1 341 610 211 LYS CA C 56.234 0.3 1 342 610 211 LYS CB C 36.407 0.3 1 343 610 211 LYS N N 118.407 0.3 1 344 611 212 VAL H H 9.6608 0.02 1 345 611 212 VAL CA C 60.571 0.3 1 346 611 212 VAL CB C 35.021 0.3 1 347 611 212 VAL N N 127.828 0.3 1 348 612 213 THR H H 9.0228 0.02 1 349 612 213 THR CA C 60.888 0.3 1 350 612 213 THR CB C 71.059 0.3 1 351 612 213 THR N N 118.297 0.3 1 352 615 216 THR H H 9.5358 0.02 1 353 615 216 THR CA C 60.212 0.3 1 354 615 216 THR N N 114.119 0.3 1 355 616 217 ALA H H 8.7598 0.02 1 356 616 217 ALA CA C 52.369 0.3 1 357 616 217 ALA N N 126.015 0.3 1 358 617 218 THR H H 8.2658 0.02 1 359 617 218 THR CA C 61.834 0.3 1 360 617 218 THR N N 120.045 0.3 1 361 618 219 TYR H H 9.4658 0.02 1 362 618 219 TYR CA C 56.675 0.3 1 363 618 219 TYR N N 126.91 0.3 1 364 619 220 VAL H H 9.6628 0.02 1 365 619 220 VAL CA C 58.227 0.3 1 366 619 220 VAL CB C 33.696 0.3 1 367 619 220 VAL N N 124.784 0.3 1 368 628 229 VAL H H 8.7388 0.02 1 369 628 229 VAL CA C 59.863 0.3 1 370 628 229 VAL CB C 36.536 0.3 1 371 628 229 VAL N N 124.738 0.3 1 372 629 230 VAL H H 9.1608 0.02 1 373 629 230 VAL CA C 60.734 0.3 1 374 629 230 VAL CB C 32.181 0.3 1 375 629 230 VAL N N 127.406 0.3 1 376 630 231 LEU H H 9.4718 0.02 1 377 630 231 LEU CA C 52.05 0.3 1 378 630 231 LEU CB C 42.658 0.3 1 379 630 231 LEU N N 131.251 0.3 1 380 631 232 GLY H H 8.9828 0.02 1 381 631 232 GLY CA C 44.009 0.3 1 382 631 232 GLY N N 112.104 0.3 1 383 632 233 ARG H H 9.3378 0.02 1 384 632 233 ARG CA C 53.887 0.3 1 385 632 233 ARG CB C 33.506 0.3 1 386 632 233 ARG N N 130.634 0.3 1 387 633 234 THR H H 8.7218 0.02 1 388 633 234 THR CA C 59.768 0.3 1 389 633 234 THR N N 112.887 0.3 1 390 636 237 GLY H H 8.7548 0.02 1 391 636 237 GLY CA C 44.929 0.3 1 392 636 237 GLY N N 110.959 0.3 1 393 637 238 TYR H H 8.7158 0.02 1 394 637 238 TYR CA C 57.891 0.3 1 395 637 238 TYR CB C 42.658 0.3 1 396 637 238 TYR N N 123.897 0.3 1 397 639 240 ASP H H 7.4038 0.02 1 398 639 240 ASP CA C 51.365 0.3 1 399 639 240 ASP CB C 43.629 0.3 1 400 639 240 ASP N N 115.464 0.3 1 401 640 241 GLY H H 8.1368 0.02 1 402 640 241 GLY CA C 43.375 0.3 1 403 640 241 GLY N N 104.369 0.3 1 404 641 242 LEU H H 7.6458 0.02 1 405 641 242 LEU CA C 53.073 0.3 1 406 641 242 LEU N N 119.731 0.3 1 407 642 243 GLY H H 8.8618 0.02 1 408 642 243 GLY CA C 46.553 0.3 1 409 642 243 GLY N N 108.441 0.3 1 410 644 245 LYS H H 7.5278 0.02 1 411 644 245 LYS CA C 56.084 0.3 1 412 644 245 LYS CB C 33.033 0.3 1 413 644 245 LYS N N 122.19 0.3 1 414 645 246 GLU H H 7.6918 0.02 1 415 645 246 GLU CA C 54.79 0.3 1 416 645 246 GLU CB C 32.272 0.3 1 417 645 246 GLU N N 117.221 0.3 1 418 646 247 MET H H 8.8188 0.02 1 419 646 247 MET CA C 53.292 0.3 1 420 646 247 MET CB C 33.443 0.3 1 421 646 247 MET N N 121.754 0.3 1 422 674 275 TYR H H 8.4738 0.02 1 423 674 275 TYR CA C 58.132 0.3 1 424 674 275 TYR CB C 39.044 0.3 1 425 674 275 TYR N N 124.804 0.3 1 426 675 276 PHE H H 7.1128 0.02 1 427 675 276 PHE CA C 56.105 0.3 1 428 675 276 PHE CB C 37.609 0.3 1 429 675 276 PHE N N 119.384 0.3 1 430 682 283 TYR H H 7.9528 0.02 1 431 682 283 TYR CA C 57.433 0.3 1 432 682 283 TYR CB C 37.861 0.3 1 433 682 283 TYR N N 120.932 0.3 1 434 683 284 ASP H H 8.0588 0.02 1 435 683 284 ASP CA C 51.295 0.3 1 436 683 284 ASP CB C 41.142 0.3 1 437 683 284 ASP N N 125.474 0.3 1 438 685 286 ASP H H 8.2548 0.02 1 439 685 286 ASP CA C 54.236 0.3 1 440 685 286 ASP CB C 40.363 0.3 1 441 685 286 ASP N N 118.925 0.3 1 442 686 287 TYR H H 7.6428 0.02 1 443 686 287 TYR CA C 57.874 0.3 1 444 686 287 TYR CB C 38.265 0.3 1 445 686 287 TYR N N 121.201 0.3 1 446 687 288 ASP H H 7.8888 0.02 1 447 687 288 ASP CA C 53.202 0.3 1 448 687 288 ASP CB C 40.482 0.3 1 449 687 288 ASP N N 123.779 0.3 1 450 688 289 TYR H H 7.9128 0.02 1 451 688 289 TYR CA C 58.812 0.3 1 452 688 289 TYR CB C 37.666 0.3 1 453 688 289 TYR N N 122.459 0.3 1 454 689 290 GLU H H 8.2168 0.02 1 455 689 290 GLU CA C 57.148 0.3 1 456 689 290 GLU CB C 29.096 0.3 1 457 689 290 GLU N N 121.372 0.3 1 458 690 291 SER H H 7.9158 0.02 1 459 690 291 SER CA C 58.635 0.3 1 460 690 291 SER CB C 62.98 0.3 1 461 690 291 SER N N 116.023 0.3 1 462 694 295 ASP H H 8.2818 0.02 1 463 694 295 ASP CA C 54.355 0.3 1 464 694 295 ASP N N 121.831 0.3 1 465 695 296 GLY H H 8.2228 0.02 1 466 695 296 GLY CA C 45.102 0.3 1 467 695 296 GLY N N 110.075 0.3 1 468 696 297 ALA H H 8.0598 0.02 1 469 696 297 ALA CA C 52.259 0.3 1 470 696 297 ALA CB C 18.428 0.3 1 471 696 297 ALA N N 124.177 0.3 1 472 697 298 LYS H H 8.1488 0.02 1 473 697 298 LYS CA C 55.773 0.3 1 474 697 298 LYS CB C 31.992 0.3 1 475 697 298 LYS N N 120.218 0.3 1 476 698 299 ASP H H 8.155 0.02 1 477 698 299 ASP CA C 53.974 0.3 1 478 698 299 ASP N N 121.363 0.3 1 479 699 300 LEU H H 7.7818 0.02 1 480 699 300 LEU CA C 54.64 0.3 1 481 699 300 LEU CB C 41.017 0.3 1 482 699 300 LEU N N 121.21 0.3 1 483 700 301 SER H H 8.5678 0.02 1 484 700 301 SER CA C 57.39 0.3 1 485 700 301 SER CB C 64.095 0.3 1 486 700 301 SER N N 116.559 0.3 1 487 701 302 LYS H H 8.4988 0.02 1 488 701 302 LYS CA C 56.263 0.3 1 489 701 302 LYS N N 126.507 0.3 1 490 702 303 SER H H 8.3898 0.02 1 491 702 303 SER CA C 57.768 0.3 1 492 702 303 SER CB C 67.209 0.3 1 493 702 303 SER N N 122.181 0.3 1 494 710 311 ALA H H 7.4208 0.02 1 495 710 311 ALA CA C 50.373 0.3 1 496 710 311 ALA CB C 19.117 0.3 1 497 710 311 ALA N N 121.465 0.3 1 498 711 312 MET H H 8.3388 0.02 1 499 711 312 MET CA C 54.012 0.3 1 500 711 312 MET CB C 34.453 0.3 1 501 711 312 MET N N 120.107 0.3 1 502 712 313 ALA H H 8.5758 0.02 1 503 712 313 ALA CA C 51.765 0.3 1 504 712 313 ALA CB C 21.704 0.3 1 505 712 313 ALA N N 126.133 0.3 1 506 713 314 VAL H H 8.6178 0.02 1 507 713 314 VAL CA C 59.493 0.3 1 508 713 314 VAL N N 123.992 0.3 1 509 714 315 ALA H H 8.7848 0.02 1 510 714 315 ALA CA C 50.233 0.3 1 511 714 315 ALA CB C 21.326 0.3 1 512 714 315 ALA N N 125.943 0.3 1 513 715 316 SER H H 8.6588 0.02 1 514 715 316 SER CA C 56.112 0.3 1 515 715 316 SER N N 114.359 0.3 1 516 716 317 LEU H H 8.9728 0.02 1 517 716 317 LEU CA C 52.946 0.3 1 518 716 317 LEU CB C 45.056 0.3 1 519 716 317 LEU N N 129.271 0.3 1 520 717 318 GLU H H 9.4978 0.02 1 521 717 318 GLU CA C 53.999 0.3 1 522 717 318 GLU CB C 32.055 0.3 1 523 717 318 GLU N N 125.654 0.3 1 524 718 319 PHE H H 9.9218 0.02 1 525 718 319 PHE CA C 55.851 0.3 1 526 718 319 PHE CB C 39.818 0.3 1 527 718 319 PHE N N 126.985 0.3 1 528 719 320 ILE H H 9.6188 0.02 1 529 719 320 ILE CA C 61.037 0.3 1 530 719 320 ILE N N 129.602 0.3 1 531 720 321 THR H H 8.1298 0.02 1 532 720 321 THR CA C 57.657 0.3 1 533 720 321 THR CB C 68.156 0.3 1 534 720 321 THR N N 117.531 0.3 1 535 724 325 PHE H H 8.1288 0.02 1 536 724 325 PHE CA C 61.86 0.3 1 537 724 325 PHE N N 124.693 0.3 1 538 725 326 ILE H H 9.1788 0.02 1 539 725 326 ILE CA C 61.141 0.3 1 540 725 326 ILE N N 119.772 0.3 1 541 727 328 ASP H H 9.3678 0.02 1 542 727 328 ASP CA C 51.306 0.3 1 543 727 328 ASP CB C 43.226 0.3 1 544 727 328 ASP N N 118.387 0.3 1 545 733 334 VAL H H 7.6768 0.02 1 546 733 334 VAL CA C 59.791 0.3 1 547 733 334 VAL N N 121.835 0.3 1 548 734 335 ARG H H 9.0658 0.02 1 549 734 335 ARG CA C 54.236 0.3 1 550 734 335 ARG N N 127.11 0.3 1 551 735 336 THR H H 8.2828 0.02 1 552 735 336 THR CA C 61.109 0.3 1 553 735 336 THR CB C 69.986 0.3 1 554 735 336 THR N N 125.483 0.3 1 555 736 337 SER H H 8.9628 0.02 1 556 736 337 SER CA C 55.995 0.3 1 557 736 337 SER CB C 66.325 0.3 1 558 736 337 SER N N 116.159 0.3 1 559 737 338 PHE H H 8.8078 0.02 1 560 737 338 PHE CA C 55.805 0.3 1 561 737 338 PHE N N 117.857 0.3 1 562 738 339 PHE H H 8.4268 0.02 1 563 738 339 PHE CA C 55.64 0.3 1 564 738 339 PHE N N 119.448 0.3 1 565 739 340 TRP H H 9.2288 0.02 1 566 739 340 TRP CA C 54.004 0.3 1 567 739 340 TRP CB C 31.361 0.3 1 568 739 340 TRP N N 122.339 0.3 1 569 740 341 ASP H H 8.9858 0.02 1 570 740 341 ASP CA C 52.474 0.3 1 571 740 341 ASP N N 125.521 0.3 1 572 741 342 MET H H 8.9498 0.02 1 573 741 342 MET CA C 53.458 0.3 1 574 741 342 MET N N 116.632 0.3 1 575 742 343 GLY H H 8.3338 0.02 1 576 742 343 GLY CA C 46.621 0.3 1 577 742 343 GLY N N 104.467 0.3 1 578 743 344 THR H H 9.1268 0.02 1 579 743 344 THR CA C 60.085 0.3 1 580 743 344 THR CB C 69.355 0.3 1 581 743 344 THR N N 115.945 0.3 1 582 744 345 VAL H H 6.9048 0.02 1 583 744 345 VAL CA C 60.319 0.3 1 584 744 345 VAL CB C 35.463 0.3 1 585 744 345 VAL N N 126.674 0.3 1 586 745 346 TRP H H 9.1188 0.02 1 587 745 346 TRP CA C 56.833 0.3 1 588 745 346 TRP CB C 30.666 0.3 1 589 745 346 TRP N N 128.555 0.3 1 590 751 352 SER H H 8.3408 0.02 1 591 751 352 SER CA C 52.589 0.3 1 592 751 352 SER CB C 63.296 0.3 1 593 751 352 SER N N 118.093 0.3 1 594 752 353 SER H H 8.0888 0.02 1 595 752 353 SER CA C 57.29 0.3 1 596 752 353 SER CB C 65.054 0.3 1 597 752 353 SER N N 113.515 0.3 1 598 759 360 ASP H H 8.2248 0.02 1 599 759 360 ASP CA C 54.231 0.3 1 600 759 360 ASP CB C 40.196 0.3 1 601 759 360 ASP N N 119.295 0.3 1 602 760 361 TYR H H 7.6678 0.02 1 603 760 361 TYR CA C 57.762 0.3 1 604 760 361 TYR CB C 38.145 0.3 1 605 760 361 TYR N N 120.943 0.3 1 606 764 365 SER H H 8.0388 0.02 1 607 764 365 SER CA C 60.172 0.3 1 608 764 365 SER N N 111.906 0.3 1 609 765 366 ASN H H 7.1498 0.02 1 610 765 366 ASN CA C 51.279 0.3 1 611 765 366 ASN CB C 34.327 0.3 1 612 765 366 ASN N N 122.888 0.3 1 613 766 367 ILE H H 7.5238 0.02 1 614 766 367 ILE CA C 61.002 0.3 1 615 766 367 ILE CB C 37.397 0.3 1 616 766 367 ILE N N 124.612 0.3 1 617 767 368 ARG H H 8.6618 0.02 1 618 767 368 ARG CA C 56.611 0.3 1 619 767 368 ARG N N 131.436 0.3 1 620 768 369 MET H H 8.6198 0.02 1 621 768 369 MET CA C 54.753 0.3 1 622 768 369 MET N N 114.83 0.3 1 623 769 370 SER H H 9.7208 0.02 1 624 769 370 SER CA C 56.115 0.3 1 625 769 370 SER CB C 68.724 0.3 1 626 769 370 SER N N 119.229 0.3 1 627 770 371 ALA H H 7.8608 0.02 1 628 770 371 ALA CA C 50.438 0.3 1 629 770 371 ALA N N 119.386 0.3 1 630 771 372 GLY H H 7.4368 0.02 1 631 771 372 GLY CA C 46.324 0.3 1 632 771 372 GLY N N 106.777 0.3 1 633 772 373 ILE H H 8.4908 0.02 1 634 772 373 ILE CA C 57.778 0.3 1 635 772 373 ILE N N 117.135 0.3 1 636 773 374 ALA H H 9.2738 0.02 1 637 773 374 ALA CA C 50.181 0.3 1 638 773 374 ALA CB C 21.578 0.3 1 639 773 374 ALA N N 128.002 0.3 1 640 774 375 LEU H H 9.0528 0.02 1 641 774 375 LEU CA C 53.532 0.3 1 642 774 375 LEU CB C 45.245 0.3 1 643 774 375 LEU N N 121.916 0.3 1 644 785 386 PHE H H 9.2858 0.02 1 645 785 386 PHE CA C 55.281 0.3 1 646 785 386 PHE CB C 42.595 0.3 1 647 785 386 PHE N N 125.901 0.3 1 648 787 388 TYR H H 8.9468 0.02 1 649 787 388 TYR CA C 56.247 0.3 1 650 787 388 TYR N N 122.062 0.3 1 651 788 389 ALA H H 8.3998 0.02 1 652 788 389 ALA CA C 49.427 0.3 1 653 788 389 ALA CB C 22.683 0.3 1 654 788 389 ALA N N 128.84 0.3 1 655 789 390 GLN H H 8.6968 0.02 1 656 789 390 GLN CA C 50.573 0.3 1 657 789 390 GLN N N 117.684 0.3 1 658 792 393 LYS H H 7.6018 0.02 1 659 792 393 LYS CA C 55.887 0.3 1 660 792 393 LYS N N 123.019 0.3 1 661 793 394 LYS H H 8.5268 0.02 1 662 793 394 LYS CA C 58.236 0.3 1 663 793 394 LYS N N 119.731 0.3 1 664 814 415 VAL H H 7.6638 0.02 1 665 814 415 VAL CA C 62.656 0.3 1 666 814 415 VAL CB C 31.073 0.3 1 667 814 415 VAL N N 119.19 0.3 1 668 815 416 ALA H H 7.9038 0.02 1 669 815 416 ALA CA C 52.125 0.3 1 670 815 416 ALA CB C 18.128 0.3 1 671 815 416 ALA N N 125.428 0.3 1 672 816 417 LEU H H 7.8608 0.02 1 673 816 417 LEU CA C 54.688 0.3 1 674 816 417 LEU CB C 41.501 0.3 1 675 816 417 LEU N N 120.726 0.3 1 stop_ save_