data_27431 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27431 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for BamA barrel of E.coli ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-03-20 _Entry.Accession_date 2018-03-20 _Entry.Last_release_date 2018-03-20 _Entry.Original_release_date 2018-03-20 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Backbone 1H, 13C, and 15N Chemical Shift Assignments of the BamA barrel from E.coli with a C-terminal extension.' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Jean-Baptiste Hartmann . . . . 27431 2 Michael Zahn . . . . 27431 3 Sebastian Hiller . . . . 27431 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Biozentrum Basel' . 27431 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27431 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 293 27431 '15N chemical shifts' 191 27431 '1H chemical shifts' 191 27431 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2018-09-19 . original BMRB . 27431 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6FSU 'Crystal structure of E.coli C-ter extended BamA barrel' 27431 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27431 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30125090 _Citation.Full_citation . _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 _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full 'Journal of the American Chemical Society' _Citation.Journal_volume 140 _Citation.Journal_issue 36 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-5126 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 11252 _Citation.Page_last 11260 _Citation.Year 2018 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Jean-Baptiste Hartmann J. B. . . 27431 1 2 Michael Zahn M. . . . 27431 1 3 'Irena Matecko' Burmann I. M. . . 27431 1 4 Stefan Bibow S. . . . 27431 1 5 Sebastian Hiller S. . . . 27431 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27431 _Assembly.ID 1 _Assembly.Name 'BamA C-terminal extended barrel' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 49548.07 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 BamA 1 $BamA_barrel A . yes native no no . . . 27431 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 6FSU . . X-ray . 'Structure of the BamA C-terminus extend barrel' . 27431 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_BamA_barrel _Entity.Sf_category entity _Entity.Sf_framecode BamA_barrel _Entity.Entry_ID 27431 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name BamA_barrel _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MGSSHHHHHHSSGENLYFQH MRNTGSFNFGIGYATESGVS FQAGVQQDNWLGTGYAVGIN GTKNDYQTYAELSVTNPYFT VDGVSLGGRLFYNDFQADDA DLSDYTNKSYGTDVTLGFPI NEYNSLRAGLGYVHNSLSNM QPQVAMWRYLYSMGEHPSTS DQDNSFKTDDFTFNYGWTYN KLDRGYFPTDGSRVNLTGKV TIPGSDNEYYKVTLDTATYV PIDDDHKWVVLGRTRWGYGD GLGGKEMPFYENFYAGGSST VRGFQSNTIGPKAVYFPHQA SNYDPDYDYESATQDGAKDL SKSDDAVGGNAMAVASLEFI TPTPFISDKYANSVRTSFFW DMGTVWDTNWDSSQYSGYPD YSDPSNIRMSAGIALQWMSP LGPLVFSYAQPFKKYDGDKA EQFQFNIGKTWMENVALDFS YEQSRIRSVDVGTWIAGVGY RF ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 442 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation 'G433A, C690S, C700S' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 49548.07 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . yes PDB 6FSU . BamA . . . . . . . . . . . . . . 27431 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 400 MET . 27431 1 2 401 GLY . 27431 1 3 402 SER . 27431 1 4 403 SER . 27431 1 5 404 HIS . 27431 1 6 405 HIS . 27431 1 7 406 HIS . 27431 1 8 407 HIS . 27431 1 9 408 HIS . 27431 1 10 409 HIS . 27431 1 11 410 SER . 27431 1 12 411 SER . 27431 1 13 412 GLY . 27431 1 14 413 GLU . 27431 1 15 414 ASN . 27431 1 16 415 LEU . 27431 1 17 416 TYR . 27431 1 18 417 PHE . 27431 1 19 418 GLN . 27431 1 20 419 HIS . 27431 1 21 420 MET . 27431 1 22 421 ARG . 27431 1 23 422 ASN . 27431 1 24 423 THR . 27431 1 25 424 GLY . 27431 1 26 425 SER . 27431 1 27 426 PHE . 27431 1 28 427 ASN . 27431 1 29 428 PHE . 27431 1 30 429 GLY . 27431 1 31 430 ILE . 27431 1 32 431 GLY . 27431 1 33 432 TYR . 27431 1 34 433 ALA . 27431 1 35 434 THR . 27431 1 36 435 GLU . 27431 1 37 436 SER . 27431 1 38 437 GLY . 27431 1 39 438 VAL . 27431 1 40 439 SER . 27431 1 41 440 PHE . 27431 1 42 441 GLN . 27431 1 43 442 ALA . 27431 1 44 443 GLY . 27431 1 45 444 VAL . 27431 1 46 445 GLN . 27431 1 47 446 GLN . 27431 1 48 447 ASP . 27431 1 49 448 ASN . 27431 1 50 449 TRP . 27431 1 51 450 LEU . 27431 1 52 451 GLY . 27431 1 53 452 THR . 27431 1 54 453 GLY . 27431 1 55 454 TYR . 27431 1 56 455 ALA . 27431 1 57 456 VAL . 27431 1 58 457 GLY . 27431 1 59 458 ILE . 27431 1 60 459 ASN . 27431 1 61 460 GLY . 27431 1 62 461 THR . 27431 1 63 462 LYS . 27431 1 64 463 ASN . 27431 1 65 464 ASP . 27431 1 66 465 TYR . 27431 1 67 466 GLN . 27431 1 68 467 THR . 27431 1 69 468 TYR . 27431 1 70 469 ALA . 27431 1 71 470 GLU . 27431 1 72 471 LEU . 27431 1 73 472 SER . 27431 1 74 473 VAL . 27431 1 75 474 THR . 27431 1 76 475 ASN . 27431 1 77 476 PRO . 27431 1 78 477 TYR . 27431 1 79 478 PHE . 27431 1 80 479 THR . 27431 1 81 480 VAL . 27431 1 82 481 ASP . 27431 1 83 482 GLY . 27431 1 84 483 VAL . 27431 1 85 484 SER . 27431 1 86 485 LEU . 27431 1 87 486 GLY . 27431 1 88 487 GLY . 27431 1 89 488 ARG . 27431 1 90 489 LEU . 27431 1 91 490 PHE . 27431 1 92 491 TYR . 27431 1 93 492 ASN . 27431 1 94 493 ASP . 27431 1 95 494 PHE . 27431 1 96 495 GLN . 27431 1 97 496 ALA . 27431 1 98 497 ASP . 27431 1 99 498 ASP . 27431 1 100 499 ALA . 27431 1 101 500 ASP . 27431 1 102 501 LEU . 27431 1 103 502 SER . 27431 1 104 503 ASP . 27431 1 105 504 TYR . 27431 1 106 505 THR . 27431 1 107 506 ASN . 27431 1 108 507 LYS . 27431 1 109 508 SER . 27431 1 110 509 TYR . 27431 1 111 510 GLY . 27431 1 112 511 THR . 27431 1 113 512 ASP . 27431 1 114 513 VAL . 27431 1 115 514 THR . 27431 1 116 515 LEU . 27431 1 117 516 GLY . 27431 1 118 517 PHE . 27431 1 119 518 PRO . 27431 1 120 519 ILE . 27431 1 121 520 ASN . 27431 1 122 521 GLU . 27431 1 123 522 TYR . 27431 1 124 523 ASN . 27431 1 125 524 SER . 27431 1 126 525 LEU . 27431 1 127 526 ARG . 27431 1 128 527 ALA . 27431 1 129 528 GLY . 27431 1 130 529 LEU . 27431 1 131 530 GLY . 27431 1 132 531 TYR . 27431 1 133 532 VAL . 27431 1 134 533 HIS . 27431 1 135 534 ASN . 27431 1 136 535 SER . 27431 1 137 536 LEU . 27431 1 138 537 SER . 27431 1 139 538 ASN . 27431 1 140 539 MET . 27431 1 141 540 GLN . 27431 1 142 541 PRO . 27431 1 143 542 GLN . 27431 1 144 543 VAL . 27431 1 145 544 ALA . 27431 1 146 545 MET . 27431 1 147 546 TRP . 27431 1 148 547 ARG . 27431 1 149 548 TYR . 27431 1 150 549 LEU . 27431 1 151 550 TYR . 27431 1 152 551 SER . 27431 1 153 552 MET . 27431 1 154 553 GLY . 27431 1 155 554 GLU . 27431 1 156 555 HIS . 27431 1 157 556 PRO . 27431 1 158 557 SER . 27431 1 159 558 THR . 27431 1 160 559 SER . 27431 1 161 560 ASP . 27431 1 162 561 GLN . 27431 1 163 562 ASP . 27431 1 164 563 ASN . 27431 1 165 564 SER . 27431 1 166 565 PHE . 27431 1 167 566 LYS . 27431 1 168 567 THR . 27431 1 169 568 ASP . 27431 1 170 569 ASP . 27431 1 171 570 PHE . 27431 1 172 571 THR . 27431 1 173 572 PHE . 27431 1 174 573 ASN . 27431 1 175 574 TYR . 27431 1 176 575 GLY . 27431 1 177 576 TRP . 27431 1 178 577 THR . 27431 1 179 578 TYR . 27431 1 180 579 ASN . 27431 1 181 580 LYS . 27431 1 182 581 LEU . 27431 1 183 582 ASP . 27431 1 184 583 ARG . 27431 1 185 584 GLY . 27431 1 186 585 TYR . 27431 1 187 586 PHE . 27431 1 188 587 PRO . 27431 1 189 588 THR . 27431 1 190 589 ASP . 27431 1 191 590 GLY . 27431 1 192 591 SER . 27431 1 193 592 ARG . 27431 1 194 593 VAL . 27431 1 195 594 ASN . 27431 1 196 595 LEU . 27431 1 197 596 THR . 27431 1 198 597 GLY . 27431 1 199 598 LYS . 27431 1 200 599 VAL . 27431 1 201 600 THR . 27431 1 202 601 ILE . 27431 1 203 602 PRO . 27431 1 204 603 GLY . 27431 1 205 604 SER . 27431 1 206 605 ASP . 27431 1 207 606 ASN . 27431 1 208 607 GLU . 27431 1 209 608 TYR . 27431 1 210 609 TYR . 27431 1 211 610 LYS . 27431 1 212 611 VAL . 27431 1 213 612 THR . 27431 1 214 613 LEU . 27431 1 215 614 ASP . 27431 1 216 615 THR . 27431 1 217 616 ALA . 27431 1 218 617 THR . 27431 1 219 618 TYR . 27431 1 220 619 VAL . 27431 1 221 620 PRO . 27431 1 222 621 ILE . 27431 1 223 622 ASP . 27431 1 224 623 ASP . 27431 1 225 624 ASP . 27431 1 226 625 HIS . 27431 1 227 626 LYS . 27431 1 228 627 TRP . 27431 1 229 628 VAL . 27431 1 230 629 VAL . 27431 1 231 630 LEU . 27431 1 232 631 GLY . 27431 1 233 632 ARG . 27431 1 234 633 THR . 27431 1 235 634 ARG . 27431 1 236 635 TRP . 27431 1 237 636 GLY . 27431 1 238 637 TYR . 27431 1 239 638 GLY . 27431 1 240 639 ASP . 27431 1 241 640 GLY . 27431 1 242 641 LEU . 27431 1 243 642 GLY . 27431 1 244 643 GLY . 27431 1 245 644 LYS . 27431 1 246 645 GLU . 27431 1 247 646 MET . 27431 1 248 647 PRO . 27431 1 249 648 PHE . 27431 1 250 649 TYR . 27431 1 251 650 GLU . 27431 1 252 651 ASN . 27431 1 253 652 PHE . 27431 1 254 653 TYR . 27431 1 255 654 ALA . 27431 1 256 655 GLY . 27431 1 257 656 GLY . 27431 1 258 657 SER . 27431 1 259 658 SER . 27431 1 260 659 THR . 27431 1 261 660 VAL . 27431 1 262 661 ARG . 27431 1 263 662 GLY . 27431 1 264 663 PHE . 27431 1 265 664 GLN . 27431 1 266 665 SER . 27431 1 267 666 ASN . 27431 1 268 667 THR . 27431 1 269 668 ILE . 27431 1 270 669 GLY . 27431 1 271 670 PRO . 27431 1 272 671 LYS . 27431 1 273 672 ALA . 27431 1 274 673 VAL . 27431 1 275 674 TYR . 27431 1 276 675 PHE . 27431 1 277 676 PRO . 27431 1 278 677 HIS . 27431 1 279 678 GLN . 27431 1 280 679 ALA . 27431 1 281 680 SER . 27431 1 282 681 ASN . 27431 1 283 682 TYR . 27431 1 284 683 ASP . 27431 1 285 684 PRO . 27431 1 286 685 ASP . 27431 1 287 686 TYR . 27431 1 288 687 ASP . 27431 1 289 688 TYR . 27431 1 290 689 GLU . 27431 1 291 690 SER . 27431 1 292 691 ALA . 27431 1 293 692 THR . 27431 1 294 693 GLN . 27431 1 295 694 ASP . 27431 1 296 695 GLY . 27431 1 297 696 ALA . 27431 1 298 697 LYS . 27431 1 299 698 ASP . 27431 1 300 699 LEU . 27431 1 301 700 SER . 27431 1 302 701 LYS . 27431 1 303 702 SER . 27431 1 304 703 ASP . 27431 1 305 704 ASP . 27431 1 306 705 ALA . 27431 1 307 706 VAL . 27431 1 308 707 GLY . 27431 1 309 708 GLY . 27431 1 310 709 ASN . 27431 1 311 710 ALA . 27431 1 312 711 MET . 27431 1 313 712 ALA . 27431 1 314 713 VAL . 27431 1 315 714 ALA . 27431 1 316 715 SER . 27431 1 317 716 LEU . 27431 1 318 717 GLU . 27431 1 319 718 PHE . 27431 1 320 719 ILE . 27431 1 321 720 THR . 27431 1 322 721 PRO . 27431 1 323 722 THR . 27431 1 324 723 PRO . 27431 1 325 724 PHE . 27431 1 326 725 ILE . 27431 1 327 726 SER . 27431 1 328 727 ASP . 27431 1 329 728 LYS . 27431 1 330 729 TYR . 27431 1 331 730 ALA . 27431 1 332 731 ASN . 27431 1 333 732 SER . 27431 1 334 733 VAL . 27431 1 335 734 ARG . 27431 1 336 735 THR . 27431 1 337 736 SER . 27431 1 338 737 PHE . 27431 1 339 738 PHE . 27431 1 340 739 TRP . 27431 1 341 740 ASP . 27431 1 342 741 MET . 27431 1 343 742 GLY . 27431 1 344 743 THR . 27431 1 345 744 VAL . 27431 1 346 745 TRP . 27431 1 347 746 ASP . 27431 1 348 747 THR . 27431 1 349 748 ASN . 27431 1 350 749 TRP . 27431 1 351 750 ASP . 27431 1 352 751 SER . 27431 1 353 752 SER . 27431 1 354 753 GLN . 27431 1 355 754 TYR . 27431 1 356 755 SER . 27431 1 357 756 GLY . 27431 1 358 757 TYR . 27431 1 359 758 PRO . 27431 1 360 759 ASP . 27431 1 361 760 TYR . 27431 1 362 761 SER . 27431 1 363 762 ASP . 27431 1 364 763 PRO . 27431 1 365 764 SER . 27431 1 366 765 ASN . 27431 1 367 766 ILE . 27431 1 368 767 ARG . 27431 1 369 768 MET . 27431 1 370 769 SER . 27431 1 371 770 ALA . 27431 1 372 771 GLY . 27431 1 373 772 ILE . 27431 1 374 773 ALA . 27431 1 375 774 LEU . 27431 1 376 775 GLN . 27431 1 377 776 TRP . 27431 1 378 777 MET . 27431 1 379 778 SER . 27431 1 380 779 PRO . 27431 1 381 780 LEU . 27431 1 382 781 GLY . 27431 1 383 782 PRO . 27431 1 384 783 LEU . 27431 1 385 784 VAL . 27431 1 386 785 PHE . 27431 1 387 786 SER . 27431 1 388 787 TYR . 27431 1 389 788 ALA . 27431 1 390 789 GLN . 27431 1 391 790 PRO . 27431 1 392 791 PHE . 27431 1 393 792 LYS . 27431 1 394 793 LYS . 27431 1 395 794 TYR . 27431 1 396 795 ASP . 27431 1 397 796 GLY . 27431 1 398 797 ASP . 27431 1 399 798 LYS . 27431 1 400 799 ALA . 27431 1 401 800 GLU . 27431 1 402 801 GLN . 27431 1 403 802 PHE . 27431 1 404 803 GLN . 27431 1 405 804 PHE . 27431 1 406 805 ASN . 27431 1 407 806 ILE . 27431 1 408 807 GLY . 27431 1 409 808 LYS . 27431 1 410 809 THR . 27431 1 411 810 TRP . 27431 1 412 811 MET . 27431 1 413 812 GLU . 27431 1 414 813 ASN . 27431 1 415 814 VAL . 27431 1 416 815 ALA . 27431 1 417 816 LEU . 27431 1 418 817 ASP . 27431 1 419 818 PHE . 27431 1 420 819 SER . 27431 1 421 820 TYR . 27431 1 422 821 GLU . 27431 1 423 822 GLN . 27431 1 424 823 SER . 27431 1 425 824 ARG . 27431 1 426 825 ILE . 27431 1 427 826 ARG . 27431 1 428 827 SER . 27431 1 429 828 VAL . 27431 1 430 829 ASP . 27431 1 431 830 VAL . 27431 1 432 831 GLY . 27431 1 433 832 THR . 27431 1 434 833 TRP . 27431 1 435 834 ILE . 27431 1 436 835 ALA . 27431 1 437 836 GLY . 27431 1 438 837 VAL . 27431 1 439 838 GLY . 27431 1 440 839 TYR . 27431 1 441 840 ARG . 27431 1 442 841 PHE . 27431 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 27431 1 . GLY 2 2 27431 1 . SER 3 3 27431 1 . SER 4 4 27431 1 . HIS 5 5 27431 1 . HIS 6 6 27431 1 . HIS 7 7 27431 1 . HIS 8 8 27431 1 . HIS 9 9 27431 1 . HIS 10 10 27431 1 . SER 11 11 27431 1 . SER 12 12 27431 1 . GLY 13 13 27431 1 . GLU 14 14 27431 1 . ASN 15 15 27431 1 . LEU 16 16 27431 1 . TYR 17 17 27431 1 . PHE 18 18 27431 1 . GLN 19 19 27431 1 . HIS 20 20 27431 1 . MET 21 21 27431 1 . ARG 22 22 27431 1 . ASN 23 23 27431 1 . THR 24 24 27431 1 . GLY 25 25 27431 1 . SER 26 26 27431 1 . PHE 27 27 27431 1 . ASN 28 28 27431 1 . PHE 29 29 27431 1 . GLY 30 30 27431 1 . ILE 31 31 27431 1 . GLY 32 32 27431 1 . TYR 33 33 27431 1 . ALA 34 34 27431 1 . THR 35 35 27431 1 . GLU 36 36 27431 1 . SER 37 37 27431 1 . GLY 38 38 27431 1 . VAL 39 39 27431 1 . SER 40 40 27431 1 . PHE 41 41 27431 1 . GLN 42 42 27431 1 . ALA 43 43 27431 1 . GLY 44 44 27431 1 . VAL 45 45 27431 1 . GLN 46 46 27431 1 . GLN 47 47 27431 1 . ASP 48 48 27431 1 . ASN 49 49 27431 1 . TRP 50 50 27431 1 . LEU 51 51 27431 1 . GLY 52 52 27431 1 . THR 53 53 27431 1 . GLY 54 54 27431 1 . TYR 55 55 27431 1 . ALA 56 56 27431 1 . VAL 57 57 27431 1 . GLY 58 58 27431 1 . ILE 59 59 27431 1 . ASN 60 60 27431 1 . GLY 61 61 27431 1 . THR 62 62 27431 1 . LYS 63 63 27431 1 . ASN 64 64 27431 1 . ASP 65 65 27431 1 . TYR 66 66 27431 1 . GLN 67 67 27431 1 . THR 68 68 27431 1 . TYR 69 69 27431 1 . ALA 70 70 27431 1 . GLU 71 71 27431 1 . LEU 72 72 27431 1 . SER 73 73 27431 1 . VAL 74 74 27431 1 . THR 75 75 27431 1 . ASN 76 76 27431 1 . PRO 77 77 27431 1 . TYR 78 78 27431 1 . PHE 79 79 27431 1 . THR 80 80 27431 1 . VAL 81 81 27431 1 . ASP 82 82 27431 1 . GLY 83 83 27431 1 . VAL 84 84 27431 1 . SER 85 85 27431 1 . LEU 86 86 27431 1 . GLY 87 87 27431 1 . GLY 88 88 27431 1 . ARG 89 89 27431 1 . LEU 90 90 27431 1 . PHE 91 91 27431 1 . TYR 92 92 27431 1 . ASN 93 93 27431 1 . ASP 94 94 27431 1 . PHE 95 95 27431 1 . GLN 96 96 27431 1 . ALA 97 97 27431 1 . ASP 98 98 27431 1 . ASP 99 99 27431 1 . ALA 100 100 27431 1 . ASP 101 101 27431 1 . LEU 102 102 27431 1 . SER 103 103 27431 1 . ASP 104 104 27431 1 . TYR 105 105 27431 1 . THR 106 106 27431 1 . ASN 107 107 27431 1 . LYS 108 108 27431 1 . SER 109 109 27431 1 . TYR 110 110 27431 1 . GLY 111 111 27431 1 . THR 112 112 27431 1 . ASP 113 113 27431 1 . VAL 114 114 27431 1 . THR 115 115 27431 1 . LEU 116 116 27431 1 . GLY 117 117 27431 1 . PHE 118 118 27431 1 . PRO 119 119 27431 1 . ILE 120 120 27431 1 . ASN 121 121 27431 1 . GLU 122 122 27431 1 . TYR 123 123 27431 1 . ASN 124 124 27431 1 . SER 125 125 27431 1 . LEU 126 126 27431 1 . ARG 127 127 27431 1 . ALA 128 128 27431 1 . GLY 129 129 27431 1 . LEU 130 130 27431 1 . GLY 131 131 27431 1 . TYR 132 132 27431 1 . VAL 133 133 27431 1 . HIS 134 134 27431 1 . ASN 135 135 27431 1 . SER 136 136 27431 1 . LEU 137 137 27431 1 . SER 138 138 27431 1 . ASN 139 139 27431 1 . MET 140 140 27431 1 . GLN 141 141 27431 1 . PRO 142 142 27431 1 . GLN 143 143 27431 1 . VAL 144 144 27431 1 . ALA 145 145 27431 1 . MET 146 146 27431 1 . TRP 147 147 27431 1 . ARG 148 148 27431 1 . TYR 149 149 27431 1 . LEU 150 150 27431 1 . TYR 151 151 27431 1 . SER 152 152 27431 1 . MET 153 153 27431 1 . GLY 154 154 27431 1 . GLU 155 155 27431 1 . HIS 156 156 27431 1 . PRO 157 157 27431 1 . SER 158 158 27431 1 . THR 159 159 27431 1 . SER 160 160 27431 1 . ASP 161 161 27431 1 . GLN 162 162 27431 1 . ASP 163 163 27431 1 . ASN 164 164 27431 1 . SER 165 165 27431 1 . PHE 166 166 27431 1 . LYS 167 167 27431 1 . THR 168 168 27431 1 . ASP 169 169 27431 1 . ASP 170 170 27431 1 . PHE 171 171 27431 1 . THR 172 172 27431 1 . PHE 173 173 27431 1 . ASN 174 174 27431 1 . TYR 175 175 27431 1 . GLY 176 176 27431 1 . TRP 177 177 27431 1 . THR 178 178 27431 1 . TYR 179 179 27431 1 . ASN 180 180 27431 1 . LYS 181 181 27431 1 . LEU 182 182 27431 1 . ASP 183 183 27431 1 . ARG 184 184 27431 1 . GLY 185 185 27431 1 . TYR 186 186 27431 1 . PHE 187 187 27431 1 . PRO 188 188 27431 1 . THR 189 189 27431 1 . ASP 190 190 27431 1 . GLY 191 191 27431 1 . SER 192 192 27431 1 . ARG 193 193 27431 1 . VAL 194 194 27431 1 . ASN 195 195 27431 1 . LEU 196 196 27431 1 . THR 197 197 27431 1 . GLY 198 198 27431 1 . LYS 199 199 27431 1 . VAL 200 200 27431 1 . THR 201 201 27431 1 . ILE 202 202 27431 1 . PRO 203 203 27431 1 . GLY 204 204 27431 1 . SER 205 205 27431 1 . ASP 206 206 27431 1 . ASN 207 207 27431 1 . GLU 208 208 27431 1 . TYR 209 209 27431 1 . TYR 210 210 27431 1 . LYS 211 211 27431 1 . VAL 212 212 27431 1 . THR 213 213 27431 1 . LEU 214 214 27431 1 . ASP 215 215 27431 1 . THR 216 216 27431 1 . ALA 217 217 27431 1 . THR 218 218 27431 1 . TYR 219 219 27431 1 . VAL 220 220 27431 1 . PRO 221 221 27431 1 . ILE 222 222 27431 1 . ASP 223 223 27431 1 . ASP 224 224 27431 1 . ASP 225 225 27431 1 . HIS 226 226 27431 1 . LYS 227 227 27431 1 . TRP 228 228 27431 1 . VAL 229 229 27431 1 . VAL 230 230 27431 1 . LEU 231 231 27431 1 . GLY 232 232 27431 1 . ARG 233 233 27431 1 . THR 234 234 27431 1 . ARG 235 235 27431 1 . TRP 236 236 27431 1 . GLY 237 237 27431 1 . TYR 238 238 27431 1 . GLY 239 239 27431 1 . ASP 240 240 27431 1 . GLY 241 241 27431 1 . LEU 242 242 27431 1 . GLY 243 243 27431 1 . GLY 244 244 27431 1 . LYS 245 245 27431 1 . GLU 246 246 27431 1 . MET 247 247 27431 1 . PRO 248 248 27431 1 . PHE 249 249 27431 1 . TYR 250 250 27431 1 . GLU 251 251 27431 1 . ASN 252 252 27431 1 . PHE 253 253 27431 1 . TYR 254 254 27431 1 . ALA 255 255 27431 1 . GLY 256 256 27431 1 . GLY 257 257 27431 1 . SER 258 258 27431 1 . SER 259 259 27431 1 . THR 260 260 27431 1 . VAL 261 261 27431 1 . ARG 262 262 27431 1 . GLY 263 263 27431 1 . PHE 264 264 27431 1 . GLN 265 265 27431 1 . SER 266 266 27431 1 . ASN 267 267 27431 1 . THR 268 268 27431 1 . ILE 269 269 27431 1 . GLY 270 270 27431 1 . PRO 271 271 27431 1 . LYS 272 272 27431 1 . ALA 273 273 27431 1 . VAL 274 274 27431 1 . TYR 275 275 27431 1 . PHE 276 276 27431 1 . PRO 277 277 27431 1 . HIS 278 278 27431 1 . GLN 279 279 27431 1 . ALA 280 280 27431 1 . SER 281 281 27431 1 . ASN 282 282 27431 1 . TYR 283 283 27431 1 . ASP 284 284 27431 1 . PRO 285 285 27431 1 . ASP 286 286 27431 1 . TYR 287 287 27431 1 . ASP 288 288 27431 1 . TYR 289 289 27431 1 . GLU 290 290 27431 1 . SER 291 291 27431 1 . ALA 292 292 27431 1 . THR 293 293 27431 1 . GLN 294 294 27431 1 . ASP 295 295 27431 1 . GLY 296 296 27431 1 . ALA 297 297 27431 1 . LYS 298 298 27431 1 . ASP 299 299 27431 1 . LEU 300 300 27431 1 . SER 301 301 27431 1 . LYS 302 302 27431 1 . SER 303 303 27431 1 . ASP 304 304 27431 1 . ASP 305 305 27431 1 . ALA 306 306 27431 1 . VAL 307 307 27431 1 . GLY 308 308 27431 1 . GLY 309 309 27431 1 . ASN 310 310 27431 1 . ALA 311 311 27431 1 . MET 312 312 27431 1 . ALA 313 313 27431 1 . VAL 314 314 27431 1 . ALA 315 315 27431 1 . SER 316 316 27431 1 . LEU 317 317 27431 1 . GLU 318 318 27431 1 . PHE 319 319 27431 1 . ILE 320 320 27431 1 . THR 321 321 27431 1 . PRO 322 322 27431 1 . THR 323 323 27431 1 . PRO 324 324 27431 1 . PHE 325 325 27431 1 . ILE 326 326 27431 1 . SER 327 327 27431 1 . ASP 328 328 27431 1 . LYS 329 329 27431 1 . TYR 330 330 27431 1 . ALA 331 331 27431 1 . ASN 332 332 27431 1 . SER 333 333 27431 1 . VAL 334 334 27431 1 . ARG 335 335 27431 1 . THR 336 336 27431 1 . SER 337 337 27431 1 . PHE 338 338 27431 1 . PHE 339 339 27431 1 . TRP 340 340 27431 1 . ASP 341 341 27431 1 . MET 342 342 27431 1 . GLY 343 343 27431 1 . THR 344 344 27431 1 . VAL 345 345 27431 1 . TRP 346 346 27431 1 . ASP 347 347 27431 1 . THR 348 348 27431 1 . ASN 349 349 27431 1 . TRP 350 350 27431 1 . ASP 351 351 27431 1 . SER 352 352 27431 1 . SER 353 353 27431 1 . GLN 354 354 27431 1 . TYR 355 355 27431 1 . SER 356 356 27431 1 . GLY 357 357 27431 1 . TYR 358 358 27431 1 . PRO 359 359 27431 1 . ASP 360 360 27431 1 . TYR 361 361 27431 1 . SER 362 362 27431 1 . ASP 363 363 27431 1 . PRO 364 364 27431 1 . SER 365 365 27431 1 . ASN 366 366 27431 1 . ILE 367 367 27431 1 . ARG 368 368 27431 1 . MET 369 369 27431 1 . SER 370 370 27431 1 . ALA 371 371 27431 1 . GLY 372 372 27431 1 . ILE 373 373 27431 1 . ALA 374 374 27431 1 . LEU 375 375 27431 1 . GLN 376 376 27431 1 . TRP 377 377 27431 1 . MET 378 378 27431 1 . SER 379 379 27431 1 . PRO 380 380 27431 1 . LEU 381 381 27431 1 . GLY 382 382 27431 1 . PRO 383 383 27431 1 . LEU 384 384 27431 1 . VAL 385 385 27431 1 . PHE 386 386 27431 1 . SER 387 387 27431 1 . TYR 388 388 27431 1 . ALA 389 389 27431 1 . GLN 390 390 27431 1 . PRO 391 391 27431 1 . PHE 392 392 27431 1 . LYS 393 393 27431 1 . LYS 394 394 27431 1 . TYR 395 395 27431 1 . ASP 396 396 27431 1 . GLY 397 397 27431 1 . ASP 398 398 27431 1 . LYS 399 399 27431 1 . ALA 400 400 27431 1 . GLU 401 401 27431 1 . GLN 402 402 27431 1 . PHE 403 403 27431 1 . GLN 404 404 27431 1 . PHE 405 405 27431 1 . ASN 406 406 27431 1 . ILE 407 407 27431 1 . GLY 408 408 27431 1 . LYS 409 409 27431 1 . THR 410 410 27431 1 . TRP 411 411 27431 1 . MET 412 412 27431 1 . GLU 413 413 27431 1 . ASN 414 414 27431 1 . VAL 415 415 27431 1 . ALA 416 416 27431 1 . LEU 417 417 27431 1 . ASP 418 418 27431 1 . PHE 419 419 27431 1 . SER 420 420 27431 1 . TYR 421 421 27431 1 . GLU 422 422 27431 1 . GLN 423 423 27431 1 . SER 424 424 27431 1 . ARG 425 425 27431 1 . ILE 426 426 27431 1 . ARG 427 427 27431 1 . SER 428 428 27431 1 . VAL 429 429 27431 1 . ASP 430 430 27431 1 . VAL 431 431 27431 1 . GLY 432 432 27431 1 . THR 433 433 27431 1 . TRP 434 434 27431 1 . ILE 435 435 27431 1 . ALA 436 436 27431 1 . GLY 437 437 27431 1 . VAL 438 438 27431 1 . GLY 439 439 27431 1 . TYR 440 440 27431 1 . ARG 441 441 27431 1 . PHE 442 442 27431 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27431 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $BamA_barrel . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 27431 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 27431 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $BamA_barrel . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli K12 LEMO(DE3) . . . . pET15b . . . 27431 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_BamA_triple_labeled _Sample.Sf_category sample _Sample.Sf_framecode BamA_triple_labeled _Sample.Entry_ID 27431 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'BamA barrel' '[U-13C; U-15N; U-2H]' . . 1 $BamA_barrel . . 700 . . uM . . . . 27431 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 27431 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 27431 1 4 LDAO [U-2H] . . . . . . 0.1 . . % . . . . 27431 1 stop_ save_ save_BamA-Ala _Sample.Sf_category sample _Sample.Sf_framecode BamA-Ala _Sample.Entry_ID 27431 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'BamA barrel' '[U-2H], [U-15N]-Ala' . . 1 $BamA_barrel . . 180 . . uM . . . . 27431 2 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 27431 2 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 27431 2 4 LDAO 'natural abundance' . . . . . . 0.1 . . '% v/v' . . . . 27431 2 stop_ save_ save_BamA-Val _Sample.Sf_category sample _Sample.Sf_framecode BamA-Val _Sample.Entry_ID 27431 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'BamA barrel' '[U-2H], [U-15N]-Val' . . 1 $BamA_barrel . . 160 . . uM . . . . 27431 3 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 27431 3 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 27431 3 4 LDAO 'natural abundance' . . . . . . 0.1 . . '% v/v' . . . . 27431 3 stop_ save_ save_BamA-Ile _Sample.Sf_category sample _Sample.Sf_framecode BamA-Ile _Sample.Entry_ID 27431 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'BamA barrel' '[U-2H], [U-15N]-Ile' . . 1 $BamA_barrel . . 100 . . uM . . . . 27431 4 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 27431 4 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 27431 4 4 LDAO 'natural abundance' . . . . . . 0.1 . . '% v/v' . . . . 27431 4 stop_ save_ save_BamA-Leu _Sample.Sf_category sample _Sample.Sf_framecode BamA-Leu _Sample.Entry_ID 27431 _Sample.ID 5 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'BamA barrel' '[U-2H], [U-15N]-Leu' . . 1 $BamA_barrel . . 100 . . uM . . . . 27431 5 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 27431 5 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 27431 5 4 LDAO 'natural abundance' . . . . . . 0.1 . . '% v/v' . . . . 27431 5 stop_ save_ save_BamA-Met _Sample.Sf_category sample _Sample.Sf_framecode BamA-Met _Sample.Entry_ID 27431 _Sample.ID 6 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'BamA barrel' '[U-2H], [U-15N]-Leu' . . 1 $BamA_barrel . . 220 . . uM . . . . 27431 6 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 27431 6 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 27431 6 4 LDAO 'natural abundance' . . . . . . 0.1 . . '% v/v' . . . . 27431 6 stop_ save_ save_BamA-Gly _Sample.Sf_category sample _Sample.Sf_framecode BamA-Gly _Sample.Entry_ID 27431 _Sample.ID 7 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'BamA barrel' '[U-2H], [U-15N]-Gly' . . 1 $BamA_barrel . . 454 . . uM . . . . 27431 7 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 27431 7 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 27431 7 4 LDAO 'natural abundance' . . . . . . 0.1 . . '% v/v' . . . . 27431 7 stop_ save_ save_BamA-Thr _Sample.Sf_category sample _Sample.Sf_framecode BamA-Thr _Sample.Entry_ID 27431 _Sample.ID 8 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Culture supplemented with 14N Serine and Glycine to prevent scrambling' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'BamA barrel' '[U-2H], [U-15N]-Thr' . . 1 $BamA_barrel . . 256 . . uM . . . . 27431 8 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 27431 8 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 27431 8 4 LDAO 'natural abundance' . . . . . . 0.1 . . '% v/v' . . . . 27431 8 stop_ save_ save_BamA-Asp _Sample.Sf_category sample _Sample.Sf_framecode BamA-Asp _Sample.Entry_ID 27431 _Sample.ID 9 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'BamA barrel' '[U-2H; U-15N], [U-14N]-Asp' . . 1 $BamA_barrel . . 240 . . uM . . . . 27431 9 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 27431 9 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 27431 9 4 LDAO 'natural abundance' . . . . . . 0.1 . . '% v/v' . . . . 27431 9 stop_ save_ save_BamA-His _Sample.Sf_category sample _Sample.Sf_framecode BamA-His _Sample.Entry_ID 27431 _Sample.ID 10 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'BamA barrel' '[U-2H], [U-15N]-His' . . 1 $BamA_barrel . . 140 . . uM . . . . 27431 10 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 27431 10 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 27431 10 4 LDAO 'natural abundance' . . . . . . 0.1 . . '% v/v' . . . . 27431 10 stop_ save_ save_BamA-Gln _Sample.Sf_category sample _Sample.Sf_framecode BamA-Gln _Sample.Entry_ID 27431 _Sample.ID 11 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'BamA barrel' '[U-2H; U-15N], [U-14N]-Gln' . . 1 $BamA_barrel . . 190 . . uM . . . . 27431 11 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 27431 11 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 27431 11 4 LDAO 'natural abundance' . . . . . . 0.1 . . '% v/v' . . . . 27431 11 stop_ save_ save_BamA-Arg _Sample.Sf_category sample _Sample.Sf_framecode BamA-Arg _Sample.Entry_ID 27431 _Sample.ID 12 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'BamA barrel' '[U-2H], [U-15N]-Arg' . . 1 $BamA_barrel . . 115 . . uM . . . . 27431 12 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 27431 12 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 27431 12 4 LDAO 'natural abundance' . . . . . . 0.1 . . '% v/v' . . . . 27431 12 stop_ save_ save_BamA-Lys _Sample.Sf_category sample _Sample.Sf_framecode BamA-Lys _Sample.Entry_ID 27431 _Sample.ID 13 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'BamA barrel' '[U-13C; U-15N; U-2H] [U-12C; U-14N]-Lys' . . 1 $BamA_barrel . . 140 . . uM . . . . 27431 13 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 27431 13 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 27431 13 4 LDAO 'natural abundance' . . . . . . 0.1 . . '% v/v' . . . . 27431 13 stop_ save_ save_BamA-Trp _Sample.Sf_category sample _Sample.Sf_framecode BamA-Trp _Sample.Entry_ID 27431 _Sample.ID 14 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'BamA barrel' '[U-2H; U-15N], [U-14N]-Trp' . . 1 $BamA_barrel . . 250 . . uM . . . . 27431 14 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 27431 14 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 27431 14 4 LDAO 'natural abundance' . . . . . . 0.1 . . '% v/v' . . . . 27431 14 stop_ save_ save_BamA-Serine _Sample.Sf_category sample _Sample.Sf_framecode BamA-Serine _Sample.Entry_ID 27431 _Sample.ID 15 _Sample.Type solution _Sample.Sub_type . _Sample.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. ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'BamA barrel' '[U-2H], [U-15N]-Thr' . . 1 $BamA_barrel . . 211 . . uM . . . . 27431 15 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 27431 15 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 27431 15 4 LDAO 'natural abundance' . . . . . . 0.1 . . '% v/v' . . . . 27431 15 stop_ save_ save_BamA-Phe _Sample.Sf_category sample _Sample.Sf_framecode BamA-Phe _Sample.Entry_ID 27431 _Sample.ID 16 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'BamA barrel' '[U-2H], [U-15N]-Phe' . . 1 $BamA_barrel . . 200 . . uM . . . . 27431 16 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 27431 16 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 27431 16 4 LDAO 'natural abundance' . . . . . . 0.1 . . '% v/v' . . . . 27431 16 stop_ save_ save_BamA-Tyr _Sample.Sf_category sample _Sample.Sf_framecode BamA-Tyr _Sample.Entry_ID 27431 _Sample.ID 17 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'BamA barrel' '[U-2H], [U-15N]-Tyr' . . 1 $BamA_barrel . . 320 . . uM . . . . 27431 17 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 27431 17 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 27431 17 4 LDAO 'natural abundance' . . . . . . 0.1 . . '% v/v' . . . . 27431 17 stop_ save_ save_BamA-HHN-NOESY _Sample.Sf_category sample _Sample.Sf_framecode BamA-HHN-NOESY _Sample.Entry_ID 27431 _Sample.ID 18 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Sample for 3D-HHN Noesy' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'BamA barrel' '[U-15N; U-2H]' . . 1 $BamA_barrel . . 700 . . uM . . . . 27431 18 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 27431 18 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 27431 18 4 LDAO [U-2H] . . . . . . 0.1 . . % . . . . 27431 18 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 27431 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.15 . M 27431 1 pH 7.5 . pH 27431 1 pressure 1 . atm 27431 1 temperature 310.15 . K 27431 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27431 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27431 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27431 1 processing 27431 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 27431 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 27431 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27431 2 'peak picking' 27431 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_600 _NMR_spectrometer.Entry_ID 27431 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_700 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_700 _NMR_spectrometer.Entry_ID 27431 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_900 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_900 _NMR_spectrometer.Entry_ID 27431 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27431 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_600 Bruker Avance . 600 . . . 27431 1 2 spectrometer_700 Bruker Avance . 700 . . . 27431 1 3 spectrometer_900 Bruker Avance . 900 . . . 27431 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 27431 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D HNCA' no . . . . . . . . . . 1 $BamA_triple_labeled isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_900 . . . . . . . . . . . . . . . . 27431 1 2 '3D HNCACB' no . . . . . . . . . . 1 $BamA_triple_labeled isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_900 . . . . . . . . . . . . . . . . 27431 1 3 '3D 1H-15N NOESY' no . . . . . . . . . . 18 $BamA-HHN-NOESY isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_900 . . . . . . . . . . . . . . . . 27431 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27431 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27431 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27431 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27431 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27431 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D HNCA' . . . 27431 1 2 '3D HNCACB' . . . 27431 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 24 24 THR H H 1 9.9968 0.02 . 1 . . . . . 423 THR H . 27431 1 2 . 1 1 24 24 THR CA C 13 64.437 0.3 . 1 . . . . . 423 THR CA . 27431 1 3 . 1 1 24 24 THR N N 15 116.579 0.3 . 1 . . . . . 423 THR N . 27431 1 4 . 1 1 25 25 GLY H H 1 8.6878 0.02 . 1 . . . . . 424 GLY H . 27431 1 5 . 1 1 25 25 GLY CA C 13 44.104 0.3 . 1 . . . . . 424 GLY CA . 27431 1 6 . 1 1 25 25 GLY N N 15 111.717 0.3 . 1 . . . . . 424 GLY N . 27431 1 7 . 1 1 26 26 SER H H 1 8.0878 0.02 . 1 . . . . . 425 SER H . 27431 1 8 . 1 1 26 26 SER CA C 13 60.085 0.3 . 1 . . . . . 425 SER CA . 27431 1 9 . 1 1 26 26 SER CB C 13 64.432 0.3 . 1 . . . . . 425 SER CB . 27431 1 10 . 1 1 26 26 SER N N 15 118.364 0.3 . 1 . . . . . 425 SER N . 27431 1 11 . 1 1 29 29 PHE H H 1 8.0218 0.02 . 1 . . . . . 428 PHE H . 27431 1 12 . 1 1 29 29 PHE CA C 13 52.479 0.3 . 1 . . . . . 428 PHE CA . 27431 1 13 . 1 1 29 29 PHE N N 15 124.231 0.3 . 1 . . . . . 428 PHE N . 27431 1 14 . 1 1 30 30 GLY H H 1 9.2178 0.02 . 1 . . . . . 429 GLY H . 27431 1 15 . 1 1 30 30 GLY CA C 13 45.234 0.3 . 1 . . . . . 429 GLY CA . 27431 1 16 . 1 1 30 30 GLY N N 15 108.522 0.3 . 1 . . . . . 429 GLY N . 27431 1 17 . 1 1 45 45 VAL H H 1 8.7638 0.02 . 1 . . . . . 444 VAL H . 27431 1 18 . 1 1 45 45 VAL CA C 13 59.278 0.3 . 1 . . . . . 444 VAL CA . 27431 1 19 . 1 1 45 45 VAL N N 15 116.682 0.3 . 1 . . . . . 444 VAL N . 27431 1 20 . 1 1 47 47 GLN H H 1 9.0248 0.02 . 1 . . . . . 446 GLN H . 27431 1 21 . 1 1 47 47 GLN CA C 13 54.69 0.3 . 1 . . . . . 446 GLN CA . 27431 1 22 . 1 1 47 47 GLN CB C 13 31.487 0.3 . 1 . . . . . 446 GLN CB . 27431 1 23 . 1 1 47 47 GLN N N 15 123.708 0.3 . 1 . . . . . 446 GLN N . 27431 1 24 . 1 1 56 56 ALA H H 1 9.2728 0.02 . 1 . . . . . 455 ALA H . 27431 1 25 . 1 1 56 56 ALA CA C 13 50.34 0.3 . 1 . . . . . 455 ALA CA . 27431 1 26 . 1 1 56 56 ALA CB C 13 19.369 0.3 . 1 . . . . . 455 ALA CB . 27431 1 27 . 1 1 56 56 ALA N N 15 125.862 0.3 . 1 . . . . . 455 ALA N . 27431 1 28 . 1 1 57 57 VAL H H 1 8.4918 0.02 . 1 . . . . . 456 VAL H . 27431 1 29 . 1 1 57 57 VAL CA C 13 59.499 0.3 . 1 . . . . . 456 VAL CA . 27431 1 30 . 1 1 57 57 VAL CB C 13 34.011 0.3 . 1 . . . . . 456 VAL CB . 27431 1 31 . 1 1 57 57 VAL N N 15 122.178 0.3 . 1 . . . . . 456 VAL N . 27431 1 32 . 1 1 58 58 GLY H H 1 8.9038 0.02 . 1 . . . . . 457 GLY H . 27431 1 33 . 1 1 58 58 GLY CA C 13 44.612 0.3 . 1 . . . . . 457 GLY CA . 27431 1 34 . 1 1 58 58 GLY N N 15 113.608 0.3 . 1 . . . . . 457 GLY N . 27431 1 35 . 1 1 59 59 ILE H H 1 8.6168 0.02 . 1 . . . . . 458 ILE H . 27431 1 36 . 1 1 59 59 ILE CA C 13 59.152 0.3 . 1 . . . . . 458 ILE CA . 27431 1 37 . 1 1 59 59 ILE N N 15 120.164 0.3 . 1 . . . . . 458 ILE N . 27431 1 38 . 1 1 62 62 THR H H 1 9.5918 0.02 . 1 . . . . . 461 THR H . 27431 1 39 . 1 1 62 62 THR CA C 13 60.212 0.3 . 1 . . . . . 461 THR CA . 27431 1 40 . 1 1 62 62 THR CB C 13 71.945 0.3 . 1 . . . . . 461 THR CB . 27431 1 41 . 1 1 62 62 THR N N 15 115.323 0.3 . 1 . . . . . 461 THR N . 27431 1 42 . 1 1 64 64 ASN H H 1 7.3138 0.02 . 1 . . . . . 463 ASN H . 27431 1 43 . 1 1 64 64 ASN CA C 13 53.89 0.3 . 1 . . . . . 463 ASN CA . 27431 1 44 . 1 1 64 64 ASN N N 15 117.623 0.3 . 1 . . . . . 463 ASN N . 27431 1 45 . 1 1 65 65 ASP H H 1 8.8518 0.02 . 1 . . . . . 464 ASP H . 27431 1 46 . 1 1 65 65 ASP CA C 13 55.528 0.3 . 1 . . . . . 464 ASP CA . 27431 1 47 . 1 1 65 65 ASP CB C 13 38.871 0.3 . 1 . . . . . 464 ASP CB . 27431 1 48 . 1 1 65 65 ASP N N 15 122.48 0.3 . 1 . . . . . 464 ASP N . 27431 1 49 . 1 1 66 66 TYR H H 1 7.8498 0.02 . 1 . . . . . 465 TYR H . 27431 1 50 . 1 1 66 66 TYR CA C 13 58.353 0.3 . 1 . . . . . 465 TYR CA . 27431 1 51 . 1 1 66 66 TYR CB C 13 37.846 0.3 . 1 . . . . . 465 TYR CB . 27431 1 52 . 1 1 66 66 TYR N N 15 119.247 0.3 . 1 . . . . . 465 TYR N . 27431 1 53 . 1 1 69 69 TYR H H 1 9.1968 0.02 . 1 . . . . . 468 TYR H . 27431 1 54 . 1 1 69 69 TYR CA C 13 56.117 0.3 . 1 . . . . . 468 TYR CA . 27431 1 55 . 1 1 69 69 TYR N N 15 128.892 0.3 . 1 . . . . . 468 TYR N . 27431 1 56 . 1 1 71 71 GLU H H 1 9.2338 0.02 . 1 . . . . . 470 GLU H . 27431 1 57 . 1 1 71 71 GLU CA C 13 53.887 0.3 . 1 . . . . . 470 GLU CA . 27431 1 58 . 1 1 71 71 GLU N N 15 124.18 0.3 . 1 . . . . . 470 GLU N . 27431 1 59 . 1 1 72 72 LEU H H 1 9.0018 0.02 . 1 . . . . . 471 LEU H . 27431 1 60 . 1 1 72 72 LEU CA C 13 53.418 0.3 . 1 . . . . . 471 LEU CA . 27431 1 61 . 1 1 72 72 LEU N N 15 126.093 0.3 . 1 . . . . . 471 LEU N . 27431 1 62 . 1 1 73 73 SER H H 1 9.6288 0.02 . 1 . . . . . 472 SER H . 27431 1 63 . 1 1 73 73 SER CA C 13 55.756 0.3 . 1 . . . . . 472 SER CA . 27431 1 64 . 1 1 73 73 SER CB C 13 65.86 0.3 . 1 . . . . . 472 SER CB . 27431 1 65 . 1 1 73 73 SER N N 15 120.778 0.3 . 1 . . . . . 472 SER N . 27431 1 66 . 1 1 74 74 VAL H H 1 8.6908 0.02 . 1 . . . . . 473 VAL H . 27431 1 67 . 1 1 74 74 VAL CA C 13 59.863 0.3 . 1 . . . . . 473 VAL CA . 27431 1 68 . 1 1 74 74 VAL CB C 13 34.074 0.3 . 1 . . . . . 473 VAL CB . 27431 1 69 . 1 1 74 74 VAL N N 15 122.236 0.3 . 1 . . . . . 473 VAL N . 27431 1 70 . 1 1 75 75 THR H H 1 9.1118 0.02 . 1 . . . . . 474 THR H . 27431 1 71 . 1 1 75 75 THR CA C 13 60.588 0.3 . 1 . . . . . 474 THR CA . 27431 1 72 . 1 1 75 75 THR CB C 13 71.942 0.3 . 1 . . . . . 474 THR CB . 27431 1 73 . 1 1 75 75 THR N N 15 119.173 0.3 . 1 . . . . . 474 THR N . 27431 1 74 . 1 1 78 78 TYR H H 1 7.7548 0.02 . 1 . . . . . 477 TYR H . 27431 1 75 . 1 1 78 78 TYR CA C 13 55.646 0.3 . 1 . . . . . 477 TYR CA . 27431 1 76 . 1 1 78 78 TYR CB C 13 37.186 0.3 . 1 . . . . . 477 TYR CB . 27431 1 77 . 1 1 78 78 TYR N N 15 118.239 0.3 . 1 . . . . . 477 TYR N . 27431 1 78 . 1 1 79 79 PHE H H 1 8.1448 0.02 . 1 . . . . . 478 PHE H . 27431 1 79 . 1 1 79 79 PHE CA C 13 60.144 0.3 . 1 . . . . . 478 PHE CA . 27431 1 80 . 1 1 79 79 PHE N N 15 124.918 0.3 . 1 . . . . . 478 PHE N . 27431 1 81 . 1 1 85 85 SER H H 1 9.0318 0.02 . 1 . . . . . 484 SER H . 27431 1 82 . 1 1 85 85 SER CA C 13 55.386 0.3 . 1 . . . . . 484 SER CA . 27431 1 83 . 1 1 85 85 SER CB C 13 65.82 0.3 . 1 . . . . . 484 SER CB . 27431 1 84 . 1 1 85 85 SER N N 15 122.237 0.3 . 1 . . . . . 484 SER N . 27431 1 85 . 1 1 86 86 LEU H H 1 8.3138 0.02 . 1 . . . . . 485 LEU H . 27431 1 86 . 1 1 86 86 LEU CA C 13 53.534 0.3 . 1 . . . . . 485 LEU CA . 27431 1 87 . 1 1 86 86 LEU CB C 13 44.977 0.3 . 1 . . . . . 485 LEU CB . 27431 1 88 . 1 1 86 86 LEU N N 15 122.712 0.3 . 1 . . . . . 485 LEU N . 27431 1 89 . 1 1 87 87 GLY H H 1 8.8328 0.02 . 1 . . . . . 486 GLY H . 27431 1 90 . 1 1 87 87 GLY CA C 13 44.801 0.3 . 1 . . . . . 486 GLY CA . 27431 1 91 . 1 1 87 87 GLY N N 15 114.458 0.3 . 1 . . . . . 486 GLY N . 27431 1 92 . 1 1 88 88 GLY H H 1 9.3648 0.02 . 1 . . . . . 487 GLY H . 27431 1 93 . 1 1 88 88 GLY CA C 13 44.231 0.3 . 1 . . . . . 487 GLY CA . 27431 1 94 . 1 1 88 88 GLY N N 15 110.763 0.3 . 1 . . . . . 487 GLY N . 27431 1 95 . 1 1 89 89 ARG H H 1 8.9728 0.02 . 1 . . . . . 488 ARG H . 27431 1 96 . 1 1 89 89 ARG CA C 13 54.476 0.3 . 1 . . . . . 488 ARG CA . 27431 1 97 . 1 1 89 89 ARG CB C 13 33.317 0.3 . 1 . . . . . 488 ARG CB . 27431 1 98 . 1 1 89 89 ARG N N 15 120.141 0.3 . 1 . . . . . 488 ARG N . 27431 1 99 . 1 1 90 90 LEU H H 1 9.2268 0.02 . 1 . . . . . 489 LEU H . 27431 1 100 . 1 1 90 90 LEU CA C 13 54.48 0.3 . 1 . . . . . 489 LEU CA . 27431 1 101 . 1 1 90 90 LEU CB C 13 44.614 0.3 . 1 . . . . . 489 LEU CB . 27431 1 102 . 1 1 90 90 LEU N N 15 126.424 0.3 . 1 . . . . . 489 LEU N . 27431 1 103 . 1 1 91 91 PHE H H 1 8.6948 0.02 . 1 . . . . . 490 PHE H . 27431 1 104 . 1 1 91 91 PHE CA C 13 56.002 0.3 . 1 . . . . . 490 PHE CA . 27431 1 105 . 1 1 91 91 PHE CB C 13 42.784 0.3 . 1 . . . . . 490 PHE CB . 27431 1 106 . 1 1 91 91 PHE N N 15 120.429 0.3 . 1 . . . . . 490 PHE N . 27431 1 107 . 1 1 93 93 ASN H H 1 8.9598 0.02 . 1 . . . . . 492 ASN H . 27431 1 108 . 1 1 93 93 ASN CA C 13 52.24 0.3 . 1 . . . . . 492 ASN CA . 27431 1 109 . 1 1 93 93 ASN CB C 13 43.415 0.3 . 1 . . . . . 492 ASN CB . 27431 1 110 . 1 1 93 93 ASN N N 15 126.566 0.3 . 1 . . . . . 492 ASN N . 27431 1 111 . 1 1 108 108 LYS H H 1 8.5318 0.02 . 1 . . . . . 507 LYS H . 27431 1 112 . 1 1 108 108 LYS CA C 13 51.043 0.3 . 1 . . . . . 507 LYS CA . 27431 1 113 . 1 1 108 108 LYS N N 15 127.366 0.3 . 1 . . . . . 507 LYS N . 27431 1 114 . 1 1 109 109 SER H H 1 9.4448 0.02 . 1 . . . . . 508 SER H . 27431 1 115 . 1 1 109 109 SER CA C 13 54.943 0.3 . 1 . . . . . 508 SER CA . 27431 1 116 . 1 1 109 109 SER CB C 13 66.136 0.3 . 1 . . . . . 508 SER CB . 27431 1 117 . 1 1 109 109 SER N N 15 119.642 0.3 . 1 . . . . . 508 SER N . 27431 1 118 . 1 1 110 110 TYR H H 1 8.1318 0.02 . 1 . . . . . 509 TYR H . 27431 1 119 . 1 1 110 110 TYR CA C 13 54.891 0.3 . 1 . . . . . 509 TYR CA . 27431 1 120 . 1 1 110 110 TYR N N 15 115.956 0.3 . 1 . . . . . 509 TYR N . 27431 1 121 . 1 1 111 111 GLY H H 1 7.309 0.02 . 1 . . . . . 510 GLY H . 27431 1 122 . 1 1 111 111 GLY CA C 13 45.941 0.3 . 1 . . . . . 510 GLY CA . 27431 1 123 . 1 1 111 111 GLY N N 15 104.7 0.3 . 1 . . . . . 510 GLY N . 27431 1 124 . 1 1 112 112 THR H H 1 8.8338 0.02 . 1 . . . . . 511 THR H . 27431 1 125 . 1 1 112 112 THR CA C 13 58.471 0.3 . 1 . . . . . 511 THR CA . 27431 1 126 . 1 1 112 112 THR N N 15 113.547 0.3 . 1 . . . . . 511 THR N . 27431 1 127 . 1 1 113 113 ASP H H 1 8.6698 0.02 . 1 . . . . . 512 ASP H . 27431 1 128 . 1 1 113 113 ASP CA C 13 53.059 0.3 . 1 . . . . . 512 ASP CA . 27431 1 129 . 1 1 113 113 ASP N N 15 123.183 0.3 . 1 . . . . . 512 ASP N . 27431 1 130 . 1 1 114 114 VAL H H 1 8.7618 0.02 . 1 . . . . . 513 VAL H . 27431 1 131 . 1 1 114 114 VAL CA C 13 60.497 0.3 . 1 . . . . . 513 VAL CA . 27431 1 132 . 1 1 114 114 VAL CB C 13 33.633 0.3 . 1 . . . . . 513 VAL CB . 27431 1 133 . 1 1 114 114 VAL N N 15 118.392 0.3 . 1 . . . . . 513 VAL N . 27431 1 134 . 1 1 115 115 THR H H 1 9.1668 0.02 . 1 . . . . . 514 THR H . 27431 1 135 . 1 1 115 115 THR CA C 13 61.957 0.3 . 1 . . . . . 514 THR CA . 27431 1 136 . 1 1 115 115 THR CB C 13 71.122 0.3 . 1 . . . . . 514 THR CB . 27431 1 137 . 1 1 115 115 THR N N 15 121.993 0.3 . 1 . . . . . 514 THR N . 27431 1 138 . 1 1 116 116 LEU H H 1 9.4708 0.02 . 1 . . . . . 515 LEU H . 27431 1 139 . 1 1 116 116 LEU CA C 13 53.032 0.3 . 1 . . . . . 515 LEU CA . 27431 1 140 . 1 1 116 116 LEU N N 15 130.835 0.3 . 1 . . . . . 515 LEU N . 27431 1 141 . 1 1 117 117 GLY H H 1 8.5218 0.02 . 1 . . . . . 516 GLY H . 27431 1 142 . 1 1 117 117 GLY CA C 13 43.497 0.3 . 1 . . . . . 516 GLY CA . 27431 1 143 . 1 1 117 117 GLY N N 15 110.156 0.3 . 1 . . . . . 516 GLY N . 27431 1 144 . 1 1 118 118 PHE H H 1 9.1748 0.02 . 1 . . . . . 517 PHE H . 27431 1 145 . 1 1 118 118 PHE CA C 13 54.077 0.3 . 1 . . . . . 517 PHE CA . 27431 1 146 . 1 1 118 118 PHE CB C 13 40.512 0.3 . 1 . . . . . 517 PHE CB . 27431 1 147 . 1 1 118 118 PHE N N 15 121.397 0.3 . 1 . . . . . 517 PHE N . 27431 1 148 . 1 1 123 123 TYR H H 1 7.8688 0.02 . 1 . . . . . 522 TYR H . 27431 1 149 . 1 1 123 123 TYR CA C 13 59.175 0.3 . 1 . . . . . 522 TYR CA . 27431 1 150 . 1 1 123 123 TYR N N 15 118.596 0.3 . 1 . . . . . 522 TYR N . 27431 1 151 . 1 1 124 124 ASN H H 1 8.8978 0.02 . 1 . . . . . 523 ASN H . 27431 1 152 . 1 1 124 124 ASN CA C 13 52.469 0.3 . 1 . . . . . 523 ASN CA . 27431 1 153 . 1 1 124 124 ASN N N 15 123.217 0.3 . 1 . . . . . 523 ASN N . 27431 1 154 . 1 1 125 125 SER H H 1 9.1268 0.02 . 1 . . . . . 524 SER H . 27431 1 155 . 1 1 125 125 SER CA C 13 56.946 0.3 . 1 . . . . . 524 SER CA . 27431 1 156 . 1 1 125 125 SER CB C 13 65.252 0.3 . 1 . . . . . 524 SER CB . 27431 1 157 . 1 1 125 125 SER N N 15 117.404 0.3 . 1 . . . . . 524 SER N . 27431 1 158 . 1 1 126 126 LEU H H 1 8.7488 0.02 . 1 . . . . . 525 LEU H . 27431 1 159 . 1 1 126 126 LEU CA C 13 52.963 0.3 . 1 . . . . . 525 LEU CA . 27431 1 160 . 1 1 126 126 LEU CB C 13 45.756 0.3 . 1 . . . . . 525 LEU CB . 27431 1 161 . 1 1 126 126 LEU N N 15 124.21 0.3 . 1 . . . . . 525 LEU N . 27431 1 162 . 1 1 128 128 ALA H H 1 8.9048 0.02 . 1 . . . . . 527 ALA H . 27431 1 163 . 1 1 128 128 ALA CA C 13 50.581 0.3 . 1 . . . . . 527 ALA CA . 27431 1 164 . 1 1 128 128 ALA CB C 13 21.664 0.3 . 1 . . . . . 527 ALA CB . 27431 1 165 . 1 1 128 128 ALA N N 15 122.051 0.3 . 1 . . . . . 527 ALA N . 27431 1 166 . 1 1 129 129 GLY H H 1 8.8518 0.02 . 1 . . . . . 528 GLY H . 27431 1 167 . 1 1 129 129 GLY CA C 13 45.905 0.3 . 1 . . . . . 528 GLY CA . 27431 1 168 . 1 1 129 129 GLY N N 15 108.382 0.3 . 1 . . . . . 528 GLY N . 27431 1 169 . 1 1 130 130 LEU H H 1 8.2768 0.02 . 1 . . . . . 529 LEU H . 27431 1 170 . 1 1 130 130 LEU CA C 13 52.528 0.3 . 1 . . . . . 529 LEU CA . 27431 1 171 . 1 1 130 130 LEU N N 15 119.123 0.3 . 1 . . . . . 529 LEU N . 27431 1 172 . 1 1 131 131 GLY H H 1 9.1768 0.02 . 1 . . . . . 530 GLY H . 27431 1 173 . 1 1 131 131 GLY CA C 13 44.548 0.3 . 1 . . . . . 530 GLY CA . 27431 1 174 . 1 1 131 131 GLY N N 15 108.134 0.3 . 1 . . . . . 530 GLY N . 27431 1 175 . 1 1 132 132 TYR H H 1 9.2228 0.02 . 1 . . . . . 531 TYR H . 27431 1 176 . 1 1 132 132 TYR CA C 13 54.934 0.3 . 1 . . . . . 531 TYR CA . 27431 1 177 . 1 1 132 132 TYR N N 15 121.182 0.3 . 1 . . . . . 531 TYR N . 27431 1 178 . 1 1 133 133 VAL H H 1 8.4478 0.02 . 1 . . . . . 532 VAL H . 27431 1 179 . 1 1 133 133 VAL CA C 13 59.906 0.3 . 1 . . . . . 532 VAL CA . 27431 1 180 . 1 1 133 133 VAL CB C 13 34.011 0.3 . 1 . . . . . 532 VAL CB . 27431 1 181 . 1 1 133 133 VAL N N 15 128.013 0.3 . 1 . . . . . 532 VAL N . 27431 1 182 . 1 1 134 134 HIS H H 1 8.7928 0.02 . 1 . . . . . 533 HIS H . 27431 1 183 . 1 1 134 134 HIS CA C 13 53.349 0.3 . 1 . . . . . 533 HIS CA . 27431 1 184 . 1 1 134 134 HIS CB C 13 28.962 0.3 . 1 . . . . . 533 HIS CB . 27431 1 185 . 1 1 134 134 HIS N N 15 130.472 0.3 . 1 . . . . . 533 HIS N . 27431 1 186 . 1 1 135 135 ASN H H 1 8.1198 0.02 . 1 . . . . . 534 ASN H . 27431 1 187 . 1 1 135 135 ASN CA C 13 52.691 0.3 . 1 . . . . . 534 ASN CA . 27431 1 188 . 1 1 135 135 ASN CB C 13 40.303 0.3 . 1 . . . . . 534 ASN CB . 27431 1 189 . 1 1 135 135 ASN N N 15 119.763 0.3 . 1 . . . . . 534 ASN N . 27431 1 190 . 1 1 137 137 LEU H H 1 9.1828 0.02 . 1 . . . . . 536 LEU H . 27431 1 191 . 1 1 137 137 LEU CA C 13 53.143 0.3 . 1 . . . . . 536 LEU CA . 27431 1 192 . 1 1 137 137 LEU N N 15 131.715 0.3 . 1 . . . . . 536 LEU N . 27431 1 193 . 1 1 143 143 GLN H H 1 6.6198 0.02 . 1 . . . . . 542 GLN H . 27431 1 194 . 1 1 143 143 GLN CA C 13 53.837 0.3 . 1 . . . . . 542 GLN CA . 27431 1 195 . 1 1 143 143 GLN N N 15 120.102 0.3 . 1 . . . . . 542 GLN N . 27431 1 196 . 1 1 144 144 VAL H H 1 8.4518 0.02 . 1 . . . . . 543 VAL H . 27431 1 197 . 1 1 144 144 VAL CA C 13 67.525 0.3 . 1 . . . . . 543 VAL CA . 27431 1 198 . 1 1 144 144 VAL N N 15 121.413 0.3 . 1 . . . . . 543 VAL N . 27431 1 199 . 1 1 149 149 TYR H H 1 7.9528 0.02 . 1 . . . . . 548 TYR H . 27431 1 200 . 1 1 149 149 TYR CA C 13 52.838 0.3 . 1 . . . . . 548 TYR CA . 27431 1 201 . 1 1 149 149 TYR N N 15 121.167 0.3 . 1 . . . . . 548 TYR N . 27431 1 202 . 1 1 150 150 LEU H H 1 8.2878 0.02 . 1 . . . . . 549 LEU H . 27431 1 203 . 1 1 150 150 LEU CA C 13 56.701 0.3 . 1 . . . . . 549 LEU CA . 27431 1 204 . 1 1 150 150 LEU N N 15 116.013 0.3 . 1 . . . . . 549 LEU N . 27431 1 205 . 1 1 151 151 TYR H H 1 7.2648 0.02 . 1 . . . . . 550 TYR H . 27431 1 206 . 1 1 151 151 TYR CA C 13 53.42 0.3 . 1 . . . . . 550 TYR CA . 27431 1 207 . 1 1 151 151 TYR CB C 13 42.784 0.3 . 1 . . . . . 550 TYR CB . 27431 1 208 . 1 1 151 151 TYR N N 15 115.481 0.3 . 1 . . . . . 550 TYR N . 27431 1 209 . 1 1 152 152 SER H H 1 6.9428 0.02 . 1 . . . . . 551 SER H . 27431 1 210 . 1 1 152 152 SER CA C 13 57.768 0.3 . 1 . . . . . 551 SER CA . 27431 1 211 . 1 1 152 152 SER CB C 13 64.243 0.3 . 1 . . . . . 551 SER CB . 27431 1 212 . 1 1 152 152 SER N N 15 126.617 0.3 . 1 . . . . . 551 SER N . 27431 1 213 . 1 1 153 153 MET H H 1 6.9638 0.02 . 1 . . . . . 552 MET H . 27431 1 214 . 1 1 153 153 MET CA C 13 53.417 0.3 . 1 . . . . . 552 MET CA . 27431 1 215 . 1 1 153 153 MET N N 15 119.412 0.3 . 1 . . . . . 552 MET N . 27431 1 216 . 1 1 154 154 GLY H H 1 7.9588 0.02 . 1 . . . . . 553 GLY H . 27431 1 217 . 1 1 154 154 GLY CA C 13 44.802 0.3 . 1 . . . . . 553 GLY CA . 27431 1 218 . 1 1 154 154 GLY N N 15 108.85 0.3 . 1 . . . . . 553 GLY N . 27431 1 219 . 1 1 155 155 GLU H H 1 7.3928 0.02 . 1 . . . . . 554 GLU H . 27431 1 220 . 1 1 155 155 GLU CA C 13 54.154 0.3 . 1 . . . . . 554 GLU CA . 27431 1 221 . 1 1 155 155 GLU CB C 13 29.909 0.3 . 1 . . . . . 554 GLU CB . 27431 1 222 . 1 1 155 155 GLU N N 15 120.117 0.3 . 1 . . . . . 554 GLU N . 27431 1 223 . 1 1 162 162 GLN H H 1 8.9308 0.02 . 1 . . . . . 561 GLN H . 27431 1 224 . 1 1 162 162 GLN CA C 13 61.496 0.3 . 1 . . . . . 561 GLN CA . 27431 1 225 . 1 1 162 162 GLN N N 15 117.257 0.3 . 1 . . . . . 561 GLN N . 27431 1 226 . 1 1 163 163 ASP H H 1 9.1858 0.02 . 1 . . . . . 562 ASP H . 27431 1 227 . 1 1 163 163 ASP CA C 13 51.543 0.3 . 1 . . . . . 562 ASP CA . 27431 1 228 . 1 1 163 163 ASP N N 15 124.134 0.3 . 1 . . . . . 562 ASP N . 27431 1 229 . 1 1 164 164 ASN H H 1 8.7258 0.02 . 1 . . . . . 563 ASN H . 27431 1 230 . 1 1 164 164 ASN CA C 13 55.047 0.3 . 1 . . . . . 563 ASN CA . 27431 1 231 . 1 1 164 164 ASN N N 15 131.813 0.3 . 1 . . . . . 563 ASN N . 27431 1 232 . 1 1 166 166 PHE H H 1 8.6548 0.02 . 1 . . . . . 565 PHE H . 27431 1 233 . 1 1 166 166 PHE CA C 13 57.645 0.3 . 1 . . . . . 565 PHE CA . 27431 1 234 . 1 1 166 166 PHE CB C 13 41.441 0.3 . 1 . . . . . 565 PHE CB . 27431 1 235 . 1 1 166 166 PHE N N 15 123.214 0.3 . 1 . . . . . 565 PHE N . 27431 1 236 . 1 1 167 167 LYS H H 1 7.6298 0.02 . 1 . . . . . 566 LYS H . 27431 1 237 . 1 1 167 167 LYS CA C 13 53.901 0.3 . 1 . . . . . 566 LYS CA . 27431 1 238 . 1 1 167 167 LYS CB C 13 34.516 0.3 . 1 . . . . . 566 LYS CB . 27431 1 239 . 1 1 167 167 LYS N N 15 126.572 0.3 . 1 . . . . . 566 LYS N . 27431 1 240 . 1 1 168 168 THR H H 1 8.1408 0.02 . 1 . . . . . 567 THR H . 27431 1 241 . 1 1 168 168 THR CA C 13 59.057 0.3 . 1 . . . . . 567 THR CA . 27431 1 242 . 1 1 168 168 THR N N 15 113.085 0.3 . 1 . . . . . 567 THR N . 27431 1 243 . 1 1 169 169 ASP H H 1 9.5218 0.02 . 1 . . . . . 568 ASP H . 27431 1 244 . 1 1 169 169 ASP CA C 13 54.331 0.3 . 1 . . . . . 568 ASP CA . 27431 1 245 . 1 1 169 169 ASP CB C 13 44.425 0.3 . 1 . . . . . 568 ASP CB . 27431 1 246 . 1 1 169 169 ASP N N 15 121.877 0.3 . 1 . . . . . 568 ASP N . 27431 1 247 . 1 1 170 170 ASP H H 1 8.5698 0.02 . 1 . . . . . 569 ASP H . 27431 1 248 . 1 1 170 170 ASP CA C 13 53.053 0.3 . 1 . . . . . 569 ASP CA . 27431 1 249 . 1 1 170 170 ASP N N 15 121.718 0.3 . 1 . . . . . 569 ASP N . 27431 1 250 . 1 1 172 172 THR H H 1 9.6588 0.02 . 1 . . . . . 571 THR H . 27431 1 251 . 1 1 172 172 THR CA C 13 59.197 0.3 . 1 . . . . . 571 THR CA . 27431 1 252 . 1 1 172 172 THR CB C 13 70.617 0.3 . 1 . . . . . 571 THR CB . 27431 1 253 . 1 1 172 172 THR N N 15 113.098 0.3 . 1 . . . . . 571 THR N . 27431 1 254 . 1 1 173 173 PHE H H 1 9.0588 0.02 . 1 . . . . . 572 PHE H . 27431 1 255 . 1 1 173 173 PHE CA C 13 56.166 0.3 . 1 . . . . . 572 PHE CA . 27431 1 256 . 1 1 173 173 PHE N N 15 121.224 0.3 . 1 . . . . . 572 PHE N . 27431 1 257 . 1 1 174 174 ASN H H 1 8.3008 0.02 . 1 . . . . . 573 ASN H . 27431 1 258 . 1 1 174 174 ASN CA C 13 51.019 0.3 . 1 . . . . . 573 ASN CA . 27431 1 259 . 1 1 174 174 ASN CB C 13 40.323 0.3 . 1 . . . . . 573 ASN CB . 27431 1 260 . 1 1 174 174 ASN N N 15 126.116 0.3 . 1 . . . . . 573 ASN N . 27431 1 261 . 1 1 175 175 TYR H H 1 8.1878 0.02 . 1 . . . . . 574 TYR H . 27431 1 262 . 1 1 175 175 TYR CA C 13 57.794 0.3 . 1 . . . . . 574 TYR CA . 27431 1 263 . 1 1 175 175 TYR CB C 13 40.196 0.3 . 1 . . . . . 574 TYR CB . 27431 1 264 . 1 1 175 175 TYR N N 15 117.551 0.3 . 1 . . . . . 574 TYR N . 27431 1 265 . 1 1 176 176 GLY H H 1 8.0188 0.02 . 1 . . . . . 575 GLY H . 27431 1 266 . 1 1 176 176 GLY CA C 13 45.721 0.3 . 1 . . . . . 575 GLY CA . 27431 1 267 . 1 1 176 176 GLY N N 15 116.67 0.3 . 1 . . . . . 575 GLY N . 27431 1 268 . 1 1 177 177 TRP H H 1 9.1968 0.02 . 1 . . . . . 576 TRP H . 27431 1 269 . 1 1 177 177 TRP CA C 13 55.344 0.3 . 1 . . . . . 576 TRP CA . 27431 1 270 . 1 1 177 177 TRP CB C 13 32.118 0.3 . 1 . . . . . 576 TRP CB . 27431 1 271 . 1 1 177 177 TRP N N 15 123.3 0.3 . 1 . . . . . 576 TRP N . 27431 1 272 . 1 1 178 178 THR H H 1 8.6798 0.02 . 1 . . . . . 577 THR H . 27431 1 273 . 1 1 178 178 THR CA C 13 60.971 0.3 . 1 . . . . . 577 THR CA . 27431 1 274 . 1 1 178 178 THR CB C 13 71.587 0.3 . 1 . . . . . 577 THR CB . 27431 1 275 . 1 1 178 178 THR N N 15 124.531 0.3 . 1 . . . . . 577 THR N . 27431 1 276 . 1 1 179 179 TYR H H 1 8.9318 0.02 . 1 . . . . . 578 TYR H . 27431 1 277 . 1 1 179 179 TYR CA C 13 54.886 0.3 . 1 . . . . . 578 TYR CA . 27431 1 278 . 1 1 179 179 TYR CB C 13 40.662 0.3 . 1 . . . . . 578 TYR CB . 27431 1 279 . 1 1 179 179 TYR N N 15 130.429 0.3 . 1 . . . . . 578 TYR N . 27431 1 280 . 1 1 180 180 ASN H H 1 8.7318 0.02 . 1 . . . . . 579 ASN H . 27431 1 281 . 1 1 180 180 ASN CA C 13 52.779 0.3 . 1 . . . . . 579 ASN CA . 27431 1 282 . 1 1 180 180 ASN CB C 13 40.003 0.3 . 1 . . . . . 579 ASN CB . 27431 1 283 . 1 1 180 180 ASN N N 15 126.566 0.3 . 1 . . . . . 579 ASN N . 27431 1 284 . 1 1 181 181 LYS H H 1 8.3628 0.02 . 1 . . . . . 580 LYS H . 27431 1 285 . 1 1 181 181 LYS CA C 13 54.886 0.3 . 1 . . . . . 580 LYS CA . 27431 1 286 . 1 1 181 181 LYS N N 15 129.951 0.3 . 1 . . . . . 580 LYS N . 27431 1 287 . 1 1 182 182 LEU H H 1 7.6688 0.02 . 1 . . . . . 581 LEU H . 27431 1 288 . 1 1 182 182 LEU CA C 13 53.89 0.3 . 1 . . . . . 581 LEU CA . 27431 1 289 . 1 1 182 182 LEU CB C 13 42.52 0.3 . 1 . . . . . 581 LEU CB . 27431 1 290 . 1 1 182 182 LEU N N 15 122.308 0.3 . 1 . . . . . 581 LEU N . 27431 1 291 . 1 1 191 191 GLY H H 1 8.1028 0.02 . 1 . . . . . 590 GLY H . 27431 1 292 . 1 1 191 191 GLY CA C 13 43.946 0.3 . 1 . . . . . 590 GLY CA . 27431 1 293 . 1 1 191 191 GLY N N 15 112.991 0.3 . 1 . . . . . 590 GLY N . 27431 1 294 . 1 1 192 192 SER H H 1 7.2738 0.02 . 1 . . . . . 591 SER H . 27431 1 295 . 1 1 192 192 SER CA C 13 57.825 0.3 . 1 . . . . . 591 SER CA . 27431 1 296 . 1 1 192 192 SER CB C 13 67.816 0.3 . 1 . . . . . 591 SER CB . 27431 1 297 . 1 1 192 192 SER N N 15 111.136 0.3 . 1 . . . . . 591 SER N . 27431 1 298 . 1 1 193 193 ARG H H 1 9.2108 0.02 . 1 . . . . . 592 ARG H . 27431 1 299 . 1 1 193 193 ARG CA C 13 54.195 0.3 . 1 . . . . . 592 ARG CA . 27431 1 300 . 1 1 193 193 ARG N N 15 121.656 0.3 . 1 . . . . . 592 ARG N . 27431 1 301 . 1 1 194 194 VAL H H 1 9.7138 0.02 . 1 . . . . . 593 VAL H . 27431 1 302 . 1 1 194 194 VAL CA C 13 60.412 0.3 . 1 . . . . . 593 VAL CA . 27431 1 303 . 1 1 194 194 VAL N N 15 127.671 0.3 . 1 . . . . . 593 VAL N . 27431 1 304 . 1 1 195 195 ASN H H 1 9.1318 0.02 . 1 . . . . . 594 ASN H . 27431 1 305 . 1 1 195 195 ASN CA C 13 52.272 0.3 . 1 . . . . . 594 ASN CA . 27431 1 306 . 1 1 195 195 ASN N N 15 124.385 0.3 . 1 . . . . . 594 ASN N . 27431 1 307 . 1 1 196 196 LEU H H 1 9.4708 0.02 . 1 . . . . . 595 LEU H . 27431 1 308 . 1 1 196 196 LEU CA C 13 53.543 0.3 . 1 . . . . . 595 LEU CA . 27431 1 309 . 1 1 196 196 LEU N N 15 131.835 0.3 . 1 . . . . . 595 LEU N . 27431 1 310 . 1 1 197 197 THR H H 1 9.1238 0.02 . 1 . . . . . 596 THR H . 27431 1 311 . 1 1 197 197 THR CA C 13 60.232 0.3 . 1 . . . . . 596 THR CA . 27431 1 312 . 1 1 197 197 THR CB C 13 71.407 0.3 . 1 . . . . . 596 THR CB . 27431 1 313 . 1 1 197 197 THR N N 15 121.071 0.3 . 1 . . . . . 596 THR N . 27431 1 314 . 1 1 198 198 GLY H H 1 8.3728 0.02 . 1 . . . . . 597 GLY H . 27431 1 315 . 1 1 198 198 GLY CA C 13 44.802 0.3 . 1 . . . . . 597 GLY CA . 27431 1 316 . 1 1 198 198 GLY N N 15 111.816 0.3 . 1 . . . . . 597 GLY N . 27431 1 317 . 1 1 199 199 LYS H H 1 8.6478 0.02 . 1 . . . . . 598 LYS H . 27431 1 318 . 1 1 199 199 LYS CA C 13 54.505 0.3 . 1 . . . . . 598 LYS CA . 27431 1 319 . 1 1 199 199 LYS CB C 13 35.372 0.3 . 1 . . . . . 598 LYS CB . 27431 1 320 . 1 1 199 199 LYS N N 15 117.207 0.3 . 1 . . . . . 598 LYS N . 27431 1 321 . 1 1 200 200 VAL H H 1 8.9908 0.02 . 1 . . . . . 599 VAL H . 27431 1 322 . 1 1 200 200 VAL CA C 13 59.685 0.3 . 1 . . . . . 599 VAL CA . 27431 1 323 . 1 1 200 200 VAL N N 15 121.18 0.3 . 1 . . . . . 599 VAL N . 27431 1 324 . 1 1 201 201 THR H H 1 8.1538 0.02 . 1 . . . . . 600 THR H . 27431 1 325 . 1 1 201 201 THR CA C 13 61.223 0.3 . 1 . . . . . 600 THR CA . 27431 1 326 . 1 1 201 201 THR N N 15 117.171 0.3 . 1 . . . . . 600 THR N . 27431 1 327 . 1 1 202 202 ILE H H 1 8.6048 0.02 . 1 . . . . . 601 ILE H . 27431 1 328 . 1 1 202 202 ILE CA C 13 57.57 0.3 . 1 . . . . . 601 ILE CA . 27431 1 329 . 1 1 202 202 ILE N N 15 121.088 0.3 . 1 . . . . . 601 ILE N . 27431 1 330 . 1 1 206 206 ASP H H 1 8.5708 0.02 . 1 . . . . . 605 ASP H . 27431 1 331 . 1 1 206 206 ASP CA C 13 57.632 0.3 . 1 . . . . . 605 ASP CA . 27431 1 332 . 1 1 206 206 ASP N N 15 125.573 0.3 . 1 . . . . . 605 ASP N . 27431 1 333 . 1 1 209 209 TYR H H 1 8.6448 0.02 . 1 . . . . . 608 TYR H . 27431 1 334 . 1 1 209 209 TYR CA C 13 56.692 0.3 . 1 . . . . . 608 TYR CA . 27431 1 335 . 1 1 209 209 TYR N N 15 119.5 0.3 . 1 . . . . . 608 TYR N . 27431 1 336 . 1 1 210 210 TYR H H 1 8.3908 0.02 . 1 . . . . . 609 TYR H . 27431 1 337 . 1 1 210 210 TYR CA C 13 54.726 0.3 . 1 . . . . . 609 TYR CA . 27431 1 338 . 1 1 210 210 TYR CB C 13 41.9 0.3 . 1 . . . . . 609 TYR CB . 27431 1 339 . 1 1 210 210 TYR N N 15 114.619 0.3 . 1 . . . . . 609 TYR N . 27431 1 340 . 1 1 211 211 LYS H H 1 8.4568 0.02 . 1 . . . . . 610 LYS H . 27431 1 341 . 1 1 211 211 LYS CA C 13 56.234 0.3 . 1 . . . . . 610 LYS CA . 27431 1 342 . 1 1 211 211 LYS CB C 13 36.407 0.3 . 1 . . . . . 610 LYS CB . 27431 1 343 . 1 1 211 211 LYS N N 15 118.407 0.3 . 1 . . . . . 610 LYS N . 27431 1 344 . 1 1 212 212 VAL H H 1 9.6608 0.02 . 1 . . . . . 611 VAL H . 27431 1 345 . 1 1 212 212 VAL CA C 13 60.571 0.3 . 1 . . . . . 611 VAL CA . 27431 1 346 . 1 1 212 212 VAL CB C 13 35.021 0.3 . 1 . . . . . 611 VAL CB . 27431 1 347 . 1 1 212 212 VAL N N 15 127.828 0.3 . 1 . . . . . 611 VAL N . 27431 1 348 . 1 1 213 213 THR H H 1 9.0228 0.02 . 1 . . . . . 612 THR H . 27431 1 349 . 1 1 213 213 THR CA C 13 60.888 0.3 . 1 . . . . . 612 THR CA . 27431 1 350 . 1 1 213 213 THR CB C 13 71.059 0.3 . 1 . . . . . 612 THR CB . 27431 1 351 . 1 1 213 213 THR N N 15 118.297 0.3 . 1 . . . . . 612 THR N . 27431 1 352 . 1 1 216 216 THR H H 1 9.5358 0.02 . 1 . . . . . 615 THR H . 27431 1 353 . 1 1 216 216 THR CA C 13 60.212 0.3 . 1 . . . . . 615 THR CA . 27431 1 354 . 1 1 216 216 THR N N 15 114.119 0.3 . 1 . . . . . 615 THR N . 27431 1 355 . 1 1 217 217 ALA H H 1 8.7598 0.02 . 1 . . . . . 616 ALA H . 27431 1 356 . 1 1 217 217 ALA CA C 13 52.369 0.3 . 1 . . . . . 616 ALA CA . 27431 1 357 . 1 1 217 217 ALA N N 15 126.015 0.3 . 1 . . . . . 616 ALA N . 27431 1 358 . 1 1 218 218 THR H H 1 8.2658 0.02 . 1 . . . . . 617 THR H . 27431 1 359 . 1 1 218 218 THR CA C 13 61.834 0.3 . 1 . . . . . 617 THR CA . 27431 1 360 . 1 1 218 218 THR N N 15 120.045 0.3 . 1 . . . . . 617 THR N . 27431 1 361 . 1 1 219 219 TYR H H 1 9.4658 0.02 . 1 . . . . . 618 TYR H . 27431 1 362 . 1 1 219 219 TYR CA C 13 56.675 0.3 . 1 . . . . . 618 TYR CA . 27431 1 363 . 1 1 219 219 TYR N N 15 126.91 0.3 . 1 . . . . . 618 TYR N . 27431 1 364 . 1 1 220 220 VAL H H 1 9.6628 0.02 . 1 . . . . . 619 VAL H . 27431 1 365 . 1 1 220 220 VAL CA C 13 58.227 0.3 . 1 . . . . . 619 VAL CA . 27431 1 366 . 1 1 220 220 VAL CB C 13 33.696 0.3 . 1 . . . . . 619 VAL CB . 27431 1 367 . 1 1 220 220 VAL N N 15 124.784 0.3 . 1 . . . . . 619 VAL N . 27431 1 368 . 1 1 229 229 VAL H H 1 8.7388 0.02 . 1 . . . . . 628 VAL H . 27431 1 369 . 1 1 229 229 VAL CA C 13 59.863 0.3 . 1 . . . . . 628 VAL CA . 27431 1 370 . 1 1 229 229 VAL CB C 13 36.536 0.3 . 1 . . . . . 628 VAL CB . 27431 1 371 . 1 1 229 229 VAL N N 15 124.738 0.3 . 1 . . . . . 628 VAL N . 27431 1 372 . 1 1 230 230 VAL H H 1 9.1608 0.02 . 1 . . . . . 629 VAL H . 27431 1 373 . 1 1 230 230 VAL CA C 13 60.734 0.3 . 1 . . . . . 629 VAL CA . 27431 1 374 . 1 1 230 230 VAL CB C 13 32.181 0.3 . 1 . . . . . 629 VAL CB . 27431 1 375 . 1 1 230 230 VAL N N 15 127.406 0.3 . 1 . . . . . 629 VAL N . 27431 1 376 . 1 1 231 231 LEU H H 1 9.4718 0.02 . 1 . . . . . 630 LEU H . 27431 1 377 . 1 1 231 231 LEU CA C 13 52.05 0.3 . 1 . . . . . 630 LEU CA . 27431 1 378 . 1 1 231 231 LEU CB C 13 42.658 0.3 . 1 . . . . . 630 LEU CB . 27431 1 379 . 1 1 231 231 LEU N N 15 131.251 0.3 . 1 . . . . . 630 LEU N . 27431 1 380 . 1 1 232 232 GLY H H 1 8.9828 0.02 . 1 . . . . . 631 GLY H . 27431 1 381 . 1 1 232 232 GLY CA C 13 44.009 0.3 . 1 . . . . . 631 GLY CA . 27431 1 382 . 1 1 232 232 GLY N N 15 112.104 0.3 . 1 . . . . . 631 GLY N . 27431 1 383 . 1 1 233 233 ARG H H 1 9.3378 0.02 . 1 . . . . . 632 ARG H . 27431 1 384 . 1 1 233 233 ARG CA C 13 53.887 0.3 . 1 . . . . . 632 ARG CA . 27431 1 385 . 1 1 233 233 ARG CB C 13 33.506 0.3 . 1 . . . . . 632 ARG CB . 27431 1 386 . 1 1 233 233 ARG N N 15 130.634 0.3 . 1 . . . . . 632 ARG N . 27431 1 387 . 1 1 234 234 THR H H 1 8.7218 0.02 . 1 . . . . . 633 THR H . 27431 1 388 . 1 1 234 234 THR CA C 13 59.768 0.3 . 1 . . . . . 633 THR CA . 27431 1 389 . 1 1 234 234 THR N N 15 112.887 0.3 . 1 . . . . . 633 THR N . 27431 1 390 . 1 1 237 237 GLY H H 1 8.7548 0.02 . 1 . . . . . 636 GLY H . 27431 1 391 . 1 1 237 237 GLY CA C 13 44.929 0.3 . 1 . . . . . 636 GLY CA . 27431 1 392 . 1 1 237 237 GLY N N 15 110.959 0.3 . 1 . . . . . 636 GLY N . 27431 1 393 . 1 1 238 238 TYR H H 1 8.7158 0.02 . 1 . . . . . 637 TYR H . 27431 1 394 . 1 1 238 238 TYR CA C 13 57.891 0.3 . 1 . . . . . 637 TYR CA . 27431 1 395 . 1 1 238 238 TYR CB C 13 42.658 0.3 . 1 . . . . . 637 TYR CB . 27431 1 396 . 1 1 238 238 TYR N N 15 123.897 0.3 . 1 . . . . . 637 TYR N . 27431 1 397 . 1 1 240 240 ASP H H 1 7.4038 0.02 . 1 . . . . . 639 ASP H . 27431 1 398 . 1 1 240 240 ASP CA C 13 51.365 0.3 . 1 . . . . . 639 ASP CA . 27431 1 399 . 1 1 240 240 ASP CB C 13 43.629 0.3 . 1 . . . . . 639 ASP CB . 27431 1 400 . 1 1 240 240 ASP N N 15 115.464 0.3 . 1 . . . . . 639 ASP N . 27431 1 401 . 1 1 241 241 GLY H H 1 8.1368 0.02 . 1 . . . . . 640 GLY H . 27431 1 402 . 1 1 241 241 GLY CA C 13 43.375 0.3 . 1 . . . . . 640 GLY CA . 27431 1 403 . 1 1 241 241 GLY N N 15 104.369 0.3 . 1 . . . . . 640 GLY N . 27431 1 404 . 1 1 242 242 LEU H H 1 7.6458 0.02 . 1 . . . . . 641 LEU H . 27431 1 405 . 1 1 242 242 LEU CA C 13 53.073 0.3 . 1 . . . . . 641 LEU CA . 27431 1 406 . 1 1 242 242 LEU N N 15 119.731 0.3 . 1 . . . . . 641 LEU N . 27431 1 407 . 1 1 243 243 GLY H H 1 8.8618 0.02 . 1 . . . . . 642 GLY H . 27431 1 408 . 1 1 243 243 GLY CA C 13 46.553 0.3 . 1 . . . . . 642 GLY CA . 27431 1 409 . 1 1 243 243 GLY N N 15 108.441 0.3 . 1 . . . . . 642 GLY N . 27431 1 410 . 1 1 245 245 LYS H H 1 7.5278 0.02 . 1 . . . . . 644 LYS H . 27431 1 411 . 1 1 245 245 LYS CA C 13 56.084 0.3 . 1 . . . . . 644 LYS CA . 27431 1 412 . 1 1 245 245 LYS CB C 13 33.033 0.3 . 1 . . . . . 644 LYS CB . 27431 1 413 . 1 1 245 245 LYS N N 15 122.19 0.3 . 1 . . . . . 644 LYS N . 27431 1 414 . 1 1 246 246 GLU H H 1 7.6918 0.02 . 1 . . . . . 645 GLU H . 27431 1 415 . 1 1 246 246 GLU CA C 13 54.79 0.3 . 1 . . . . . 645 GLU CA . 27431 1 416 . 1 1 246 246 GLU CB C 13 32.272 0.3 . 1 . . . . . 645 GLU CB . 27431 1 417 . 1 1 246 246 GLU N N 15 117.221 0.3 . 1 . . . . . 645 GLU N . 27431 1 418 . 1 1 247 247 MET H H 1 8.8188 0.02 . 1 . . . . . 646 MET H . 27431 1 419 . 1 1 247 247 MET CA C 13 53.292 0.3 . 1 . . . . . 646 MET CA . 27431 1 420 . 1 1 247 247 MET CB C 13 33.443 0.3 . 1 . . . . . 646 MET CB . 27431 1 421 . 1 1 247 247 MET N N 15 121.754 0.3 . 1 . . . . . 646 MET N . 27431 1 422 . 1 1 275 275 TYR H H 1 8.4738 0.02 . 1 . . . . . 674 TYR H . 27431 1 423 . 1 1 275 275 TYR CA C 13 58.132 0.3 . 1 . . . . . 674 TYR CA . 27431 1 424 . 1 1 275 275 TYR CB C 13 39.044 0.3 . 1 . . . . . 674 TYR CB . 27431 1 425 . 1 1 275 275 TYR N N 15 124.804 0.3 . 1 . . . . . 674 TYR N . 27431 1 426 . 1 1 276 276 PHE H H 1 7.1128 0.02 . 1 . . . . . 675 PHE H . 27431 1 427 . 1 1 276 276 PHE CA C 13 56.105 0.3 . 1 . . . . . 675 PHE CA . 27431 1 428 . 1 1 276 276 PHE CB C 13 37.609 0.3 . 1 . . . . . 675 PHE CB . 27431 1 429 . 1 1 276 276 PHE N N 15 119.384 0.3 . 1 . . . . . 675 PHE N . 27431 1 430 . 1 1 283 283 TYR H H 1 7.9528 0.02 . 1 . . . . . 682 TYR H . 27431 1 431 . 1 1 283 283 TYR CA C 13 57.433 0.3 . 1 . . . . . 682 TYR CA . 27431 1 432 . 1 1 283 283 TYR CB C 13 37.861 0.3 . 1 . . . . . 682 TYR CB . 27431 1 433 . 1 1 283 283 TYR N N 15 120.932 0.3 . 1 . . . . . 682 TYR N . 27431 1 434 . 1 1 284 284 ASP H H 1 8.0588 0.02 . 1 . . . . . 683 ASP H . 27431 1 435 . 1 1 284 284 ASP CA C 13 51.295 0.3 . 1 . . . . . 683 ASP CA . 27431 1 436 . 1 1 284 284 ASP CB C 13 41.142 0.3 . 1 . . . . . 683 ASP CB . 27431 1 437 . 1 1 284 284 ASP N N 15 125.474 0.3 . 1 . . . . . 683 ASP N . 27431 1 438 . 1 1 286 286 ASP H H 1 8.2548 0.02 . 1 . . . . . 685 ASP H . 27431 1 439 . 1 1 286 286 ASP CA C 13 54.236 0.3 . 1 . . . . . 685 ASP CA . 27431 1 440 . 1 1 286 286 ASP CB C 13 40.363 0.3 . 1 . . . . . 685 ASP CB . 27431 1 441 . 1 1 286 286 ASP N N 15 118.925 0.3 . 1 . . . . . 685 ASP N . 27431 1 442 . 1 1 287 287 TYR H H 1 7.6428 0.02 . 1 . . . . . 686 TYR H . 27431 1 443 . 1 1 287 287 TYR CA C 13 57.874 0.3 . 1 . . . . . 686 TYR CA . 27431 1 444 . 1 1 287 287 TYR CB C 13 38.265 0.3 . 1 . . . . . 686 TYR CB . 27431 1 445 . 1 1 287 287 TYR N N 15 121.201 0.3 . 1 . . . . . 686 TYR N . 27431 1 446 . 1 1 288 288 ASP H H 1 7.8888 0.02 . 1 . . . . . 687 ASP H . 27431 1 447 . 1 1 288 288 ASP CA C 13 53.202 0.3 . 1 . . . . . 687 ASP CA . 27431 1 448 . 1 1 288 288 ASP CB C 13 40.482 0.3 . 1 . . . . . 687 ASP CB . 27431 1 449 . 1 1 288 288 ASP N N 15 123.779 0.3 . 1 . . . . . 687 ASP N . 27431 1 450 . 1 1 289 289 TYR H H 1 7.9128 0.02 . 1 . . . . . 688 TYR H . 27431 1 451 . 1 1 289 289 TYR CA C 13 58.812 0.3 . 1 . . . . . 688 TYR CA . 27431 1 452 . 1 1 289 289 TYR CB C 13 37.666 0.3 . 1 . . . . . 688 TYR CB . 27431 1 453 . 1 1 289 289 TYR N N 15 122.459 0.3 . 1 . . . . . 688 TYR N . 27431 1 454 . 1 1 290 290 GLU H H 1 8.2168 0.02 . 1 . . . . . 689 GLU H . 27431 1 455 . 1 1 290 290 GLU CA C 13 57.148 0.3 . 1 . . . . . 689 GLU CA . 27431 1 456 . 1 1 290 290 GLU CB C 13 29.096 0.3 . 1 . . . . . 689 GLU CB . 27431 1 457 . 1 1 290 290 GLU N N 15 121.372 0.3 . 1 . . . . . 689 GLU N . 27431 1 458 . 1 1 291 291 SER H H 1 7.9158 0.02 . 1 . . . . . 690 SER H . 27431 1 459 . 1 1 291 291 SER CA C 13 58.635 0.3 . 1 . . . . . 690 SER CA . 27431 1 460 . 1 1 291 291 SER CB C 13 62.98 0.3 . 1 . . . . . 690 SER CB . 27431 1 461 . 1 1 291 291 SER N N 15 116.023 0.3 . 1 . . . . . 690 SER N . 27431 1 462 . 1 1 295 295 ASP H H 1 8.2818 0.02 . 1 . . . . . 694 ASP H . 27431 1 463 . 1 1 295 295 ASP CA C 13 54.355 0.3 . 1 . . . . . 694 ASP CA . 27431 1 464 . 1 1 295 295 ASP N N 15 121.831 0.3 . 1 . . . . . 694 ASP N . 27431 1 465 . 1 1 296 296 GLY H H 1 8.2228 0.02 . 1 . . . . . 695 GLY H . 27431 1 466 . 1 1 296 296 GLY CA C 13 45.102 0.3 . 1 . . . . . 695 GLY CA . 27431 1 467 . 1 1 296 296 GLY N N 15 110.075 0.3 . 1 . . . . . 695 GLY N . 27431 1 468 . 1 1 297 297 ALA H H 1 8.0598 0.02 . 1 . . . . . 696 ALA H . 27431 1 469 . 1 1 297 297 ALA CA C 13 52.259 0.3 . 1 . . . . . 696 ALA CA . 27431 1 470 . 1 1 297 297 ALA CB C 13 18.428 0.3 . 1 . . . . . 696 ALA CB . 27431 1 471 . 1 1 297 297 ALA N N 15 124.177 0.3 . 1 . . . . . 696 ALA N . 27431 1 472 . 1 1 298 298 LYS H H 1 8.1488 0.02 . 1 . . . . . 697 LYS H . 27431 1 473 . 1 1 298 298 LYS CA C 13 55.773 0.3 . 1 . . . . . 697 LYS CA . 27431 1 474 . 1 1 298 298 LYS CB C 13 31.992 0.3 . 1 . . . . . 697 LYS CB . 27431 1 475 . 1 1 298 298 LYS N N 15 120.218 0.3 . 1 . . . . . 697 LYS N . 27431 1 476 . 1 1 299 299 ASP H H 1 8.155 0.02 . 1 . . . . . 698 ASP H . 27431 1 477 . 1 1 299 299 ASP CA C 13 53.974 0.3 . 1 . . . . . 698 ASP CA . 27431 1 478 . 1 1 299 299 ASP N N 15 121.363 0.3 . 1 . . . . . 698 ASP N . 27431 1 479 . 1 1 300 300 LEU H H 1 7.7818 0.02 . 1 . . . . . 699 LEU H . 27431 1 480 . 1 1 300 300 LEU CA C 13 54.64 0.3 . 1 . . . . . 699 LEU CA . 27431 1 481 . 1 1 300 300 LEU CB C 13 41.017 0.3 . 1 . . . . . 699 LEU CB . 27431 1 482 . 1 1 300 300 LEU N N 15 121.21 0.3 . 1 . . . . . 699 LEU N . 27431 1 483 . 1 1 301 301 SER H H 1 8.5678 0.02 . 1 . . . . . 700 SER H . 27431 1 484 . 1 1 301 301 SER CA C 13 57.39 0.3 . 1 . . . . . 700 SER CA . 27431 1 485 . 1 1 301 301 SER CB C 13 64.095 0.3 . 1 . . . . . 700 SER CB . 27431 1 486 . 1 1 301 301 SER N N 15 116.559 0.3 . 1 . . . . . 700 SER N . 27431 1 487 . 1 1 302 302 LYS H H 1 8.4988 0.02 . 1 . . . . . 701 LYS H . 27431 1 488 . 1 1 302 302 LYS CA C 13 56.263 0.3 . 1 . . . . . 701 LYS CA . 27431 1 489 . 1 1 302 302 LYS N N 15 126.507 0.3 . 1 . . . . . 701 LYS N . 27431 1 490 . 1 1 303 303 SER H H 1 8.3898 0.02 . 1 . . . . . 702 SER H . 27431 1 491 . 1 1 303 303 SER CA C 13 57.768 0.3 . 1 . . . . . 702 SER CA . 27431 1 492 . 1 1 303 303 SER CB C 13 67.209 0.3 . 1 . . . . . 702 SER CB . 27431 1 493 . 1 1 303 303 SER N N 15 122.181 0.3 . 1 . . . . . 702 SER N . 27431 1 494 . 1 1 311 311 ALA H H 1 7.4208 0.02 . 1 . . . . . 710 ALA H . 27431 1 495 . 1 1 311 311 ALA CA C 13 50.373 0.3 . 1 . . . . . 710 ALA CA . 27431 1 496 . 1 1 311 311 ALA CB C 13 19.117 0.3 . 1 . . . . . 710 ALA CB . 27431 1 497 . 1 1 311 311 ALA N N 15 121.465 0.3 . 1 . . . . . 710 ALA N . 27431 1 498 . 1 1 312 312 MET H H 1 8.3388 0.02 . 1 . . . . . 711 MET H . 27431 1 499 . 1 1 312 312 MET CA C 13 54.012 0.3 . 1 . . . . . 711 MET CA . 27431 1 500 . 1 1 312 312 MET CB C 13 34.453 0.3 . 1 . . . . . 711 MET CB . 27431 1 501 . 1 1 312 312 MET N N 15 120.107 0.3 . 1 . . . . . 711 MET N . 27431 1 502 . 1 1 313 313 ALA H H 1 8.5758 0.02 . 1 . . . . . 712 ALA H . 27431 1 503 . 1 1 313 313 ALA CA C 13 51.765 0.3 . 1 . . . . . 712 ALA CA . 27431 1 504 . 1 1 313 313 ALA CB C 13 21.704 0.3 . 1 . . . . . 712 ALA CB . 27431 1 505 . 1 1 313 313 ALA N N 15 126.133 0.3 . 1 . . . . . 712 ALA N . 27431 1 506 . 1 1 314 314 VAL H H 1 8.6178 0.02 . 1 . . . . . 713 VAL H . 27431 1 507 . 1 1 314 314 VAL CA C 13 59.493 0.3 . 1 . . . . . 713 VAL CA . 27431 1 508 . 1 1 314 314 VAL N N 15 123.992 0.3 . 1 . . . . . 713 VAL N . 27431 1 509 . 1 1 315 315 ALA H H 1 8.7848 0.02 . 1 . . . . . 714 ALA H . 27431 1 510 . 1 1 315 315 ALA CA C 13 50.233 0.3 . 1 . . . . . 714 ALA CA . 27431 1 511 . 1 1 315 315 ALA CB C 13 21.326 0.3 . 1 . . . . . 714 ALA CB . 27431 1 512 . 1 1 315 315 ALA N N 15 125.943 0.3 . 1 . . . . . 714 ALA N . 27431 1 513 . 1 1 316 316 SER H H 1 8.6588 0.02 . 1 . . . . . 715 SER H . 27431 1 514 . 1 1 316 316 SER CA C 13 56.112 0.3 . 1 . . . . . 715 SER CA . 27431 1 515 . 1 1 316 316 SER N N 15 114.359 0.3 . 1 . . . . . 715 SER N . 27431 1 516 . 1 1 317 317 LEU H H 1 8.9728 0.02 . 1 . . . . . 716 LEU H . 27431 1 517 . 1 1 317 317 LEU CA C 13 52.946 0.3 . 1 . . . . . 716 LEU CA . 27431 1 518 . 1 1 317 317 LEU CB C 13 45.056 0.3 . 1 . . . . . 716 LEU CB . 27431 1 519 . 1 1 317 317 LEU N N 15 129.271 0.3 . 1 . . . . . 716 LEU N . 27431 1 520 . 1 1 318 318 GLU H H 1 9.4978 0.02 . 1 . . . . . 717 GLU H . 27431 1 521 . 1 1 318 318 GLU CA C 13 53.999 0.3 . 1 . . . . . 717 GLU CA . 27431 1 522 . 1 1 318 318 GLU CB C 13 32.055 0.3 . 1 . . . . . 717 GLU CB . 27431 1 523 . 1 1 318 318 GLU N N 15 125.654 0.3 . 1 . . . . . 717 GLU N . 27431 1 524 . 1 1 319 319 PHE H H 1 9.9218 0.02 . 1 . . . . . 718 PHE H . 27431 1 525 . 1 1 319 319 PHE CA C 13 55.851 0.3 . 1 . . . . . 718 PHE CA . 27431 1 526 . 1 1 319 319 PHE CB C 13 39.818 0.3 . 1 . . . . . 718 PHE CB . 27431 1 527 . 1 1 319 319 PHE N N 15 126.985 0.3 . 1 . . . . . 718 PHE N . 27431 1 528 . 1 1 320 320 ILE H H 1 9.6188 0.02 . 1 . . . . . 719 ILE H . 27431 1 529 . 1 1 320 320 ILE CA C 13 61.037 0.3 . 1 . . . . . 719 ILE CA . 27431 1 530 . 1 1 320 320 ILE N N 15 129.602 0.3 . 1 . . . . . 719 ILE N . 27431 1 531 . 1 1 321 321 THR H H 1 8.1298 0.02 . 1 . . . . . 720 THR H . 27431 1 532 . 1 1 321 321 THR CA C 13 57.657 0.3 . 1 . . . . . 720 THR CA . 27431 1 533 . 1 1 321 321 THR CB C 13 68.156 0.3 . 1 . . . . . 720 THR CB . 27431 1 534 . 1 1 321 321 THR N N 15 117.531 0.3 . 1 . . . . . 720 THR N . 27431 1 535 . 1 1 325 325 PHE H H 1 8.1288 0.02 . 1 . . . . . 724 PHE H . 27431 1 536 . 1 1 325 325 PHE CA C 13 61.86 0.3 . 1 . . . . . 724 PHE CA . 27431 1 537 . 1 1 325 325 PHE N N 15 124.693 0.3 . 1 . . . . . 724 PHE N . 27431 1 538 . 1 1 326 326 ILE H H 1 9.1788 0.02 . 1 . . . . . 725 ILE H . 27431 1 539 . 1 1 326 326 ILE CA C 13 61.141 0.3 . 1 . . . . . 725 ILE CA . 27431 1 540 . 1 1 326 326 ILE N N 15 119.772 0.3 . 1 . . . . . 725 ILE N . 27431 1 541 . 1 1 328 328 ASP H H 1 9.3678 0.02 . 1 . . . . . 727 ASP H . 27431 1 542 . 1 1 328 328 ASP CA C 13 51.306 0.3 . 1 . . . . . 727 ASP CA . 27431 1 543 . 1 1 328 328 ASP CB C 13 43.226 0.3 . 1 . . . . . 727 ASP CB . 27431 1 544 . 1 1 328 328 ASP N N 15 118.387 0.3 . 1 . . . . . 727 ASP N . 27431 1 545 . 1 1 334 334 VAL H H 1 7.6768 0.02 . 1 . . . . . 733 VAL H . 27431 1 546 . 1 1 334 334 VAL CA C 13 59.791 0.3 . 1 . . . . . 733 VAL CA . 27431 1 547 . 1 1 334 334 VAL N N 15 121.835 0.3 . 1 . . . . . 733 VAL N . 27431 1 548 . 1 1 335 335 ARG H H 1 9.0658 0.02 . 1 . . . . . 734 ARG H . 27431 1 549 . 1 1 335 335 ARG CA C 13 54.236 0.3 . 1 . . . . . 734 ARG CA . 27431 1 550 . 1 1 335 335 ARG N N 15 127.11 0.3 . 1 . . . . . 734 ARG N . 27431 1 551 . 1 1 336 336 THR H H 1 8.2828 0.02 . 1 . . . . . 735 THR H . 27431 1 552 . 1 1 336 336 THR CA C 13 61.109 0.3 . 1 . . . . . 735 THR CA . 27431 1 553 . 1 1 336 336 THR CB C 13 69.986 0.3 . 1 . . . . . 735 THR CB . 27431 1 554 . 1 1 336 336 THR N N 15 125.483 0.3 . 1 . . . . . 735 THR N . 27431 1 555 . 1 1 337 337 SER H H 1 8.9628 0.02 . 1 . . . . . 736 SER H . 27431 1 556 . 1 1 337 337 SER CA C 13 55.995 0.3 . 1 . . . . . 736 SER CA . 27431 1 557 . 1 1 337 337 SER CB C 13 66.325 0.3 . 1 . . . . . 736 SER CB . 27431 1 558 . 1 1 337 337 SER N N 15 116.159 0.3 . 1 . . . . . 736 SER N . 27431 1 559 . 1 1 338 338 PHE H H 1 8.8078 0.02 . 1 . . . . . 737 PHE H . 27431 1 560 . 1 1 338 338 PHE CA C 13 55.805 0.3 . 1 . . . . . 737 PHE CA . 27431 1 561 . 1 1 338 338 PHE N N 15 117.857 0.3 . 1 . . . . . 737 PHE N . 27431 1 562 . 1 1 339 339 PHE H H 1 8.4268 0.02 . 1 . . . . . 738 PHE H . 27431 1 563 . 1 1 339 339 PHE CA C 13 55.64 0.3 . 1 . . . . . 738 PHE CA . 27431 1 564 . 1 1 339 339 PHE N N 15 119.448 0.3 . 1 . . . . . 738 PHE N . 27431 1 565 . 1 1 340 340 TRP H H 1 9.2288 0.02 . 1 . . . . . 739 TRP H . 27431 1 566 . 1 1 340 340 TRP CA C 13 54.004 0.3 . 1 . . . . . 739 TRP CA . 27431 1 567 . 1 1 340 340 TRP CB C 13 31.361 0.3 . 1 . . . . . 739 TRP CB . 27431 1 568 . 1 1 340 340 TRP N N 15 122.339 0.3 . 1 . . . . . 739 TRP N . 27431 1 569 . 1 1 341 341 ASP H H 1 8.9858 0.02 . 1 . . . . . 740 ASP H . 27431 1 570 . 1 1 341 341 ASP CA C 13 52.474 0.3 . 1 . . . . . 740 ASP CA . 27431 1 571 . 1 1 341 341 ASP N N 15 125.521 0.3 . 1 . . . . . 740 ASP N . 27431 1 572 . 1 1 342 342 MET H H 1 8.9498 0.02 . 1 . . . . . 741 MET H . 27431 1 573 . 1 1 342 342 MET CA C 13 53.458 0.3 . 1 . . . . . 741 MET CA . 27431 1 574 . 1 1 342 342 MET N N 15 116.632 0.3 . 1 . . . . . 741 MET N . 27431 1 575 . 1 1 343 343 GLY H H 1 8.3338 0.02 . 1 . . . . . 742 GLY H . 27431 1 576 . 1 1 343 343 GLY CA C 13 46.621 0.3 . 1 . . . . . 742 GLY CA . 27431 1 577 . 1 1 343 343 GLY N N 15 104.467 0.3 . 1 . . . . . 742 GLY N . 27431 1 578 . 1 1 344 344 THR H H 1 9.1268 0.02 . 1 . . . . . 743 THR H . 27431 1 579 . 1 1 344 344 THR CA C 13 60.085 0.3 . 1 . . . . . 743 THR CA . 27431 1 580 . 1 1 344 344 THR CB C 13 69.355 0.3 . 1 . . . . . 743 THR CB . 27431 1 581 . 1 1 344 344 THR N N 15 115.945 0.3 . 1 . . . . . 743 THR N . 27431 1 582 . 1 1 345 345 VAL H H 1 6.9048 0.02 . 1 . . . . . 744 VAL H . 27431 1 583 . 1 1 345 345 VAL CA C 13 60.319 0.3 . 1 . . . . . 744 VAL CA . 27431 1 584 . 1 1 345 345 VAL CB C 13 35.463 0.3 . 1 . . . . . 744 VAL CB . 27431 1 585 . 1 1 345 345 VAL N N 15 126.674 0.3 . 1 . . . . . 744 VAL N . 27431 1 586 . 1 1 346 346 TRP H H 1 9.1188 0.02 . 1 . . . . . 745 TRP H . 27431 1 587 . 1 1 346 346 TRP CA C 13 56.833 0.3 . 1 . . . . . 745 TRP CA . 27431 1 588 . 1 1 346 346 TRP CB C 13 30.666 0.3 . 1 . . . . . 745 TRP CB . 27431 1 589 . 1 1 346 346 TRP N N 15 128.555 0.3 . 1 . . . . . 745 TRP N . 27431 1 590 . 1 1 352 352 SER H H 1 8.3408 0.02 . 1 . . . . . 751 SER H . 27431 1 591 . 1 1 352 352 SER CA C 13 52.589 0.3 . 1 . . . . . 751 SER CA . 27431 1 592 . 1 1 352 352 SER CB C 13 63.296 0.3 . 1 . . . . . 751 SER CB . 27431 1 593 . 1 1 352 352 SER N N 15 118.093 0.3 . 1 . . . . . 751 SER N . 27431 1 594 . 1 1 353 353 SER H H 1 8.0888 0.02 . 1 . . . . . 752 SER H . 27431 1 595 . 1 1 353 353 SER CA C 13 57.29 0.3 . 1 . . . . . 752 SER CA . 27431 1 596 . 1 1 353 353 SER CB C 13 65.054 0.3 . 1 . . . . . 752 SER CB . 27431 1 597 . 1 1 353 353 SER N N 15 113.515 0.3 . 1 . . . . . 752 SER N . 27431 1 598 . 1 1 360 360 ASP H H 1 8.2248 0.02 . 1 . . . . . 759 ASP H . 27431 1 599 . 1 1 360 360 ASP CA C 13 54.231 0.3 . 1 . . . . . 759 ASP CA . 27431 1 600 . 1 1 360 360 ASP CB C 13 40.196 0.3 . 1 . . . . . 759 ASP CB . 27431 1 601 . 1 1 360 360 ASP N N 15 119.295 0.3 . 1 . . . . . 759 ASP N . 27431 1 602 . 1 1 361 361 TYR H H 1 7.6678 0.02 . 1 . . . . . 760 TYR H . 27431 1 603 . 1 1 361 361 TYR CA C 13 57.762 0.3 . 1 . . . . . 760 TYR CA . 27431 1 604 . 1 1 361 361 TYR CB C 13 38.145 0.3 . 1 . . . . . 760 TYR CB . 27431 1 605 . 1 1 361 361 TYR N N 15 120.943 0.3 . 1 . . . . . 760 TYR N . 27431 1 606 . 1 1 365 365 SER H H 1 8.0388 0.02 . 1 . . . . . 764 SER H . 27431 1 607 . 1 1 365 365 SER CA C 13 60.172 0.3 . 1 . . . . . 764 SER CA . 27431 1 608 . 1 1 365 365 SER N N 15 111.906 0.3 . 1 . . . . . 764 SER N . 27431 1 609 . 1 1 366 366 ASN H H 1 7.1498 0.02 . 1 . . . . . 765 ASN H . 27431 1 610 . 1 1 366 366 ASN CA C 13 51.279 0.3 . 1 . . . . . 765 ASN CA . 27431 1 611 . 1 1 366 366 ASN CB C 13 34.327 0.3 . 1 . . . . . 765 ASN CB . 27431 1 612 . 1 1 366 366 ASN N N 15 122.888 0.3 . 1 . . . . . 765 ASN N . 27431 1 613 . 1 1 367 367 ILE H H 1 7.5238 0.02 . 1 . . . . . 766 ILE H . 27431 1 614 . 1 1 367 367 ILE CA C 13 61.002 0.3 . 1 . . . . . 766 ILE CA . 27431 1 615 . 1 1 367 367 ILE CB C 13 37.397 0.3 . 1 . . . . . 766 ILE CB . 27431 1 616 . 1 1 367 367 ILE N N 15 124.612 0.3 . 1 . . . . . 766 ILE N . 27431 1 617 . 1 1 368 368 ARG H H 1 8.6618 0.02 . 1 . . . . . 767 ARG H . 27431 1 618 . 1 1 368 368 ARG CA C 13 56.611 0.3 . 1 . . . . . 767 ARG CA . 27431 1 619 . 1 1 368 368 ARG N N 15 131.436 0.3 . 1 . . . . . 767 ARG N . 27431 1 620 . 1 1 369 369 MET H H 1 8.6198 0.02 . 1 . . . . . 768 MET H . 27431 1 621 . 1 1 369 369 MET CA C 13 54.753 0.3 . 1 . . . . . 768 MET CA . 27431 1 622 . 1 1 369 369 MET N N 15 114.83 0.3 . 1 . . . . . 768 MET N . 27431 1 623 . 1 1 370 370 SER H H 1 9.7208 0.02 . 1 . . . . . 769 SER H . 27431 1 624 . 1 1 370 370 SER CA C 13 56.115 0.3 . 1 . . . . . 769 SER CA . 27431 1 625 . 1 1 370 370 SER CB C 13 68.724 0.3 . 1 . . . . . 769 SER CB . 27431 1 626 . 1 1 370 370 SER N N 15 119.229 0.3 . 1 . . . . . 769 SER N . 27431 1 627 . 1 1 371 371 ALA H H 1 7.8608 0.02 . 1 . . . . . 770 ALA H . 27431 1 628 . 1 1 371 371 ALA CA C 13 50.438 0.3 . 1 . . . . . 770 ALA CA . 27431 1 629 . 1 1 371 371 ALA N N 15 119.386 0.3 . 1 . . . . . 770 ALA N . 27431 1 630 . 1 1 372 372 GLY H H 1 7.4368 0.02 . 1 . . . . . 771 GLY H . 27431 1 631 . 1 1 372 372 GLY CA C 13 46.324 0.3 . 1 . . . . . 771 GLY CA . 27431 1 632 . 1 1 372 372 GLY N N 15 106.777 0.3 . 1 . . . . . 771 GLY N . 27431 1 633 . 1 1 373 373 ILE H H 1 8.4908 0.02 . 1 . . . . . 772 ILE H . 27431 1 634 . 1 1 373 373 ILE CA C 13 57.778 0.3 . 1 . . . . . 772 ILE CA . 27431 1 635 . 1 1 373 373 ILE N N 15 117.135 0.3 . 1 . . . . . 772 ILE N . 27431 1 636 . 1 1 374 374 ALA H H 1 9.2738 0.02 . 1 . . . . . 773 ALA H . 27431 1 637 . 1 1 374 374 ALA CA C 13 50.181 0.3 . 1 . . . . . 773 ALA CA . 27431 1 638 . 1 1 374 374 ALA CB C 13 21.578 0.3 . 1 . . . . . 773 ALA CB . 27431 1 639 . 1 1 374 374 ALA N N 15 128.002 0.3 . 1 . . . . . 773 ALA N . 27431 1 640 . 1 1 375 375 LEU H H 1 9.0528 0.02 . 1 . . . . . 774 LEU H . 27431 1 641 . 1 1 375 375 LEU CA C 13 53.532 0.3 . 1 . . . . . 774 LEU CA . 27431 1 642 . 1 1 375 375 LEU CB C 13 45.245 0.3 . 1 . . . . . 774 LEU CB . 27431 1 643 . 1 1 375 375 LEU N N 15 121.916 0.3 . 1 . . . . . 774 LEU N . 27431 1 644 . 1 1 386 386 PHE H H 1 9.2858 0.02 . 1 . . . . . 785 PHE H . 27431 1 645 . 1 1 386 386 PHE CA C 13 55.281 0.3 . 1 . . . . . 785 PHE CA . 27431 1 646 . 1 1 386 386 PHE CB C 13 42.595 0.3 . 1 . . . . . 785 PHE CB . 27431 1 647 . 1 1 386 386 PHE N N 15 125.901 0.3 . 1 . . . . . 785 PHE N . 27431 1 648 . 1 1 388 388 TYR H H 1 8.9468 0.02 . 1 . . . . . 787 TYR H . 27431 1 649 . 1 1 388 388 TYR CA C 13 56.247 0.3 . 1 . . . . . 787 TYR CA . 27431 1 650 . 1 1 388 388 TYR N N 15 122.062 0.3 . 1 . . . . . 787 TYR N . 27431 1 651 . 1 1 389 389 ALA H H 1 8.3998 0.02 . 1 . . . . . 788 ALA H . 27431 1 652 . 1 1 389 389 ALA CA C 13 49.427 0.3 . 1 . . . . . 788 ALA CA . 27431 1 653 . 1 1 389 389 ALA CB C 13 22.683 0.3 . 1 . . . . . 788 ALA CB . 27431 1 654 . 1 1 389 389 ALA N N 15 128.84 0.3 . 1 . . . . . 788 ALA N . 27431 1 655 . 1 1 390 390 GLN H H 1 8.6968 0.02 . 1 . . . . . 789 GLN H . 27431 1 656 . 1 1 390 390 GLN CA C 13 50.573 0.3 . 1 . . . . . 789 GLN CA . 27431 1 657 . 1 1 390 390 GLN N N 15 117.684 0.3 . 1 . . . . . 789 GLN N . 27431 1 658 . 1 1 393 393 LYS H H 1 7.6018 0.02 . 1 . . . . . 792 LYS H . 27431 1 659 . 1 1 393 393 LYS CA C 13 55.887 0.3 . 1 . . . . . 792 LYS CA . 27431 1 660 . 1 1 393 393 LYS N N 15 123.019 0.3 . 1 . . . . . 792 LYS N . 27431 1 661 . 1 1 394 394 LYS H H 1 8.5268 0.02 . 1 . . . . . 793 LYS H . 27431 1 662 . 1 1 394 394 LYS CA C 13 58.236 0.3 . 1 . . . . . 793 LYS CA . 27431 1 663 . 1 1 394 394 LYS N N 15 119.731 0.3 . 1 . . . . . 793 LYS N . 27431 1 664 . 1 1 415 415 VAL H H 1 7.6638 0.02 . 1 . . . . . 814 VAL H . 27431 1 665 . 1 1 415 415 VAL CA C 13 62.656 0.3 . 1 . . . . . 814 VAL CA . 27431 1 666 . 1 1 415 415 VAL CB C 13 31.073 0.3 . 1 . . . . . 814 VAL CB . 27431 1 667 . 1 1 415 415 VAL N N 15 119.19 0.3 . 1 . . . . . 814 VAL N . 27431 1 668 . 1 1 416 416 ALA H H 1 7.9038 0.02 . 1 . . . . . 815 ALA H . 27431 1 669 . 1 1 416 416 ALA CA C 13 52.125 0.3 . 1 . . . . . 815 ALA CA . 27431 1 670 . 1 1 416 416 ALA CB C 13 18.128 0.3 . 1 . . . . . 815 ALA CB . 27431 1 671 . 1 1 416 416 ALA N N 15 125.428 0.3 . 1 . . . . . 815 ALA N . 27431 1 672 . 1 1 417 417 LEU H H 1 7.8608 0.02 . 1 . . . . . 816 LEU H . 27431 1 673 . 1 1 417 417 LEU CA C 13 54.688 0.3 . 1 . . . . . 816 LEU CA . 27431 1 674 . 1 1 417 417 LEU CB C 13 41.501 0.3 . 1 . . . . . 816 LEU CB . 27431 1 675 . 1 1 417 417 LEU N N 15 120.726 0.3 . 1 . . . . . 816 LEU N . 27431 1 stop_ save_