data_27083 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27083 _Entry.Title ; NMR backbone assignment of the Tyrosine Kinase domain of human fibroblast receptor 3 in apo state and in complex with inhibitor PD173074 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-04-24 _Entry.Accession_date 2017-04-24 _Entry.Last_release_date 2017-04-24 _Entry.Original_release_date 2017-04-24 _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 . _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 Domenico Sanfelice . . . . 27083 2 Hans Koss . . . . 27083 3 Tom Bunney . D. . . 27083 4 Matilda Katan . . . . 27083 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . ucl . 27083 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27083 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 289 27083 '15N chemical shifts' 231 27083 '1H chemical shifts' 227 27083 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 . . 2018-03-15 . original BMRB . 27083 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27082 'Tyrosine Kinase domain of human fibroblast receptor 3 in apo state' 27083 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27083 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1016/j.str.2018.01.016 _Citation.PubMed_ID 29478821 _Citation.Full_citation . _Citation.Title ; Disease Variants of FGFR3 Reveal Molecular Basis for the Recognition and Additional Roles for Cdc37 in Hsp90 Chaperone System ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full 'Structure (London, England : 1993)' _Citation.Journal_volume 26 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1878-4186 _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 446 _Citation.Page_last 458 _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 Tom Bunney T. D. . . 27083 1 2 Alison Inglis A. J. . . 27083 1 3 Domenico Sanfelice D. . . . 27083 1 4 Brendan Farrell B. . . . 27083 1 5 Christopher Kerr C. J. . . 27083 1 6 Gary Thompson G. S. . . 27083 1 7 Glenn Masson G. R. . . 27083 1 8 Nethaji Thiyagarajan N. . . . 27083 1 9 Dmitri Svergun D. I. . . 27083 1 10 Roger Williams R. L. . . 27083 1 11 Alexander Breeze A. L. . . 27083 1 12 Matilda Katan M. . . . 27083 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID FGFR 27083 1 'kinase inhibitor' 27083 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27083 _Assembly.ID 1 _Assembly.Name 'Holo FGFR3' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 . _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 'Holo FGFR3' 1 $FGFR3 A . yes native no no . . . 27083 1 2 PD173074 2 $entity_PD1 B . no native no no . . . 27083 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_FGFR3 _Entity.Sf_category entity _Entity.Sf_framecode FGFR3 _Entity.Entry_ID 27083 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name FGFR3 _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 ; SELELPADPKWELSRARLTL GKPLGEGAFGQVVMAEAIGI DKDRAAKPVTVAVKMLKDDA TDKDLSDLVSEMEMMKMIGK HKNIINLLGACTQGGPLYVL VEYAAKGNLREFLRARRPPG LDYSFDTSKPPEEQLTFKDL VSCAYQVARGMEYLASQKCI HRDLAARNVLVTEDNVMKIA DFGLARDVHNLDYYKKTTNG RLPVKWMAPEALFDRVYTHQ SDVWSFGVLLWEIFTLGGSP YPGIPVEELFKLLKEGHRMD KPANCTHDLYMIMRECWHAA PSQRPTFKQLVEDLDRVLTV TSTDEYLDLSAPFE ; _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 314 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 455 SER . 27083 1 2 456 GLU . 27083 1 3 457 LEU . 27083 1 4 458 GLU . 27083 1 5 459 LEU . 27083 1 6 460 PRO . 27083 1 7 461 ALA . 27083 1 8 462 ASP . 27083 1 9 463 PRO . 27083 1 10 464 LYS . 27083 1 11 465 TRP . 27083 1 12 466 GLU . 27083 1 13 467 LEU . 27083 1 14 468 SER . 27083 1 15 469 ARG . 27083 1 16 470 ALA . 27083 1 17 471 ARG . 27083 1 18 472 LEU . 27083 1 19 473 THR . 27083 1 20 474 LEU . 27083 1 21 475 GLY . 27083 1 22 476 LYS . 27083 1 23 477 PRO . 27083 1 24 478 LEU . 27083 1 25 479 GLY . 27083 1 26 480 GLU . 27083 1 27 481 GLY . 27083 1 28 482 ALA . 27083 1 29 483 PHE . 27083 1 30 484 GLY . 27083 1 31 485 GLN . 27083 1 32 486 VAL . 27083 1 33 487 VAL . 27083 1 34 488 MET . 27083 1 35 489 ALA . 27083 1 36 490 GLU . 27083 1 37 491 ALA . 27083 1 38 492 ILE . 27083 1 39 493 GLY . 27083 1 40 494 ILE . 27083 1 41 495 ASP . 27083 1 42 496 LYS . 27083 1 43 497 ASP . 27083 1 44 498 ARG . 27083 1 45 499 ALA . 27083 1 46 500 ALA . 27083 1 47 501 LYS . 27083 1 48 502 PRO . 27083 1 49 503 VAL . 27083 1 50 504 THR . 27083 1 51 505 VAL . 27083 1 52 506 ALA . 27083 1 53 507 VAL . 27083 1 54 508 LYS . 27083 1 55 509 MET . 27083 1 56 510 LEU . 27083 1 57 511 LYS . 27083 1 58 512 ASP . 27083 1 59 513 ASP . 27083 1 60 514 ALA . 27083 1 61 515 THR . 27083 1 62 516 ASP . 27083 1 63 517 LYS . 27083 1 64 518 ASP . 27083 1 65 519 LEU . 27083 1 66 520 SER . 27083 1 67 521 ASP . 27083 1 68 522 LEU . 27083 1 69 523 VAL . 27083 1 70 524 SER . 27083 1 71 525 GLU . 27083 1 72 526 MET . 27083 1 73 527 GLU . 27083 1 74 528 MET . 27083 1 75 529 MET . 27083 1 76 530 LYS . 27083 1 77 531 MET . 27083 1 78 532 ILE . 27083 1 79 533 GLY . 27083 1 80 534 LYS . 27083 1 81 535 HIS . 27083 1 82 536 LYS . 27083 1 83 537 ASN . 27083 1 84 538 ILE . 27083 1 85 539 ILE . 27083 1 86 540 ASN . 27083 1 87 541 LEU . 27083 1 88 542 LEU . 27083 1 89 543 GLY . 27083 1 90 544 ALA . 27083 1 91 545 CYS . 27083 1 92 546 THR . 27083 1 93 547 GLN . 27083 1 94 548 GLY . 27083 1 95 549 GLY . 27083 1 96 550 PRO . 27083 1 97 551 LEU . 27083 1 98 552 TYR . 27083 1 99 553 VAL . 27083 1 100 554 LEU . 27083 1 101 555 VAL . 27083 1 102 556 GLU . 27083 1 103 557 TYR . 27083 1 104 558 ALA . 27083 1 105 559 ALA . 27083 1 106 560 LYS . 27083 1 107 561 GLY . 27083 1 108 562 ASN . 27083 1 109 563 LEU . 27083 1 110 564 ARG . 27083 1 111 565 GLU . 27083 1 112 566 PHE . 27083 1 113 567 LEU . 27083 1 114 568 ARG . 27083 1 115 569 ALA . 27083 1 116 570 ARG . 27083 1 117 571 ARG . 27083 1 118 572 PRO . 27083 1 119 573 PRO . 27083 1 120 574 GLY . 27083 1 121 575 LEU . 27083 1 122 576 ASP . 27083 1 123 577 TYR . 27083 1 124 578 SER . 27083 1 125 579 PHE . 27083 1 126 580 ASP . 27083 1 127 581 THR . 27083 1 128 582 SER . 27083 1 129 583 LYS . 27083 1 130 584 PRO . 27083 1 131 585 PRO . 27083 1 132 586 GLU . 27083 1 133 587 GLU . 27083 1 134 588 GLN . 27083 1 135 589 LEU . 27083 1 136 590 THR . 27083 1 137 591 PHE . 27083 1 138 592 LYS . 27083 1 139 593 ASP . 27083 1 140 594 LEU . 27083 1 141 595 VAL . 27083 1 142 596 SER . 27083 1 143 597 CYS . 27083 1 144 598 ALA . 27083 1 145 599 TYR . 27083 1 146 600 GLN . 27083 1 147 601 VAL . 27083 1 148 602 ALA . 27083 1 149 603 ARG . 27083 1 150 604 GLY . 27083 1 151 605 MET . 27083 1 152 606 GLU . 27083 1 153 607 TYR . 27083 1 154 608 LEU . 27083 1 155 609 ALA . 27083 1 156 610 SER . 27083 1 157 611 GLN . 27083 1 158 612 LYS . 27083 1 159 613 CYS . 27083 1 160 614 ILE . 27083 1 161 615 HIS . 27083 1 162 616 ARG . 27083 1 163 617 ASP . 27083 1 164 618 LEU . 27083 1 165 619 ALA . 27083 1 166 620 ALA . 27083 1 167 621 ARG . 27083 1 168 622 ASN . 27083 1 169 623 VAL . 27083 1 170 624 LEU . 27083 1 171 625 VAL . 27083 1 172 626 THR . 27083 1 173 627 GLU . 27083 1 174 628 ASP . 27083 1 175 629 ASN . 27083 1 176 630 VAL . 27083 1 177 631 MET . 27083 1 178 632 LYS . 27083 1 179 633 ILE . 27083 1 180 634 ALA . 27083 1 181 635 ASP . 27083 1 182 636 PHE . 27083 1 183 637 GLY . 27083 1 184 638 LEU . 27083 1 185 639 ALA . 27083 1 186 640 ARG . 27083 1 187 641 ASP . 27083 1 188 642 VAL . 27083 1 189 643 HIS . 27083 1 190 644 ASN . 27083 1 191 645 LEU . 27083 1 192 646 ASP . 27083 1 193 647 TYR . 27083 1 194 648 TYR . 27083 1 195 649 LYS . 27083 1 196 650 LYS . 27083 1 197 651 THR . 27083 1 198 652 THR . 27083 1 199 653 ASN . 27083 1 200 654 GLY . 27083 1 201 655 ARG . 27083 1 202 656 LEU . 27083 1 203 657 PRO . 27083 1 204 658 VAL . 27083 1 205 659 LYS . 27083 1 206 660 TRP . 27083 1 207 661 MET . 27083 1 208 662 ALA . 27083 1 209 663 PRO . 27083 1 210 664 GLU . 27083 1 211 665 ALA . 27083 1 212 666 LEU . 27083 1 213 667 PHE . 27083 1 214 668 ASP . 27083 1 215 669 ARG . 27083 1 216 670 VAL . 27083 1 217 671 TYR . 27083 1 218 672 THR . 27083 1 219 673 HIS . 27083 1 220 674 GLN . 27083 1 221 675 SER . 27083 1 222 676 ASP . 27083 1 223 677 VAL . 27083 1 224 678 TRP . 27083 1 225 679 SER . 27083 1 226 680 PHE . 27083 1 227 681 GLY . 27083 1 228 682 VAL . 27083 1 229 683 LEU . 27083 1 230 684 LEU . 27083 1 231 685 TRP . 27083 1 232 686 GLU . 27083 1 233 687 ILE . 27083 1 234 688 PHE . 27083 1 235 689 THR . 27083 1 236 690 LEU . 27083 1 237 691 GLY . 27083 1 238 692 GLY . 27083 1 239 693 SER . 27083 1 240 694 PRO . 27083 1 241 695 TYR . 27083 1 242 696 PRO . 27083 1 243 697 GLY . 27083 1 244 698 ILE . 27083 1 245 699 PRO . 27083 1 246 700 VAL . 27083 1 247 701 GLU . 27083 1 248 702 GLU . 27083 1 249 703 LEU . 27083 1 250 704 PHE . 27083 1 251 705 LYS . 27083 1 252 706 LEU . 27083 1 253 707 LEU . 27083 1 254 708 LYS . 27083 1 255 709 GLU . 27083 1 256 710 GLY . 27083 1 257 711 HIS . 27083 1 258 712 ARG . 27083 1 259 713 MET . 27083 1 260 714 ASP . 27083 1 261 715 LYS . 27083 1 262 716 PRO . 27083 1 263 717 ALA . 27083 1 264 718 ASN . 27083 1 265 719 CYS . 27083 1 266 720 THR . 27083 1 267 721 HIS . 27083 1 268 722 ASP . 27083 1 269 723 LEU . 27083 1 270 724 TYR . 27083 1 271 725 MET . 27083 1 272 726 ILE . 27083 1 273 727 MET . 27083 1 274 728 ARG . 27083 1 275 729 GLU . 27083 1 276 730 CYS . 27083 1 277 731 TRP . 27083 1 278 732 HIS . 27083 1 279 733 ALA . 27083 1 280 734 ALA . 27083 1 281 735 PRO . 27083 1 282 736 SER . 27083 1 283 737 GLN . 27083 1 284 738 ARG . 27083 1 285 739 PRO . 27083 1 286 740 THR . 27083 1 287 741 PHE . 27083 1 288 742 LYS . 27083 1 289 743 GLN . 27083 1 290 744 LEU . 27083 1 291 745 VAL . 27083 1 292 746 GLU . 27083 1 293 747 ASP . 27083 1 294 748 LEU . 27083 1 295 749 ASP . 27083 1 296 750 ARG . 27083 1 297 751 VAL . 27083 1 298 752 LEU . 27083 1 299 753 THR . 27083 1 300 754 VAL . 27083 1 301 755 THR . 27083 1 302 756 SER . 27083 1 303 757 THR . 27083 1 304 758 ASP . 27083 1 305 759 GLU . 27083 1 306 760 TYR . 27083 1 307 761 LEU . 27083 1 308 762 ASP . 27083 1 309 763 LEU . 27083 1 310 764 SER . 27083 1 311 765 ALA . 27083 1 312 766 PRO . 27083 1 313 767 PHE . 27083 1 314 768 GLU . 27083 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 . SER 1 1 27083 1 . GLU 2 2 27083 1 . LEU 3 3 27083 1 . GLU 4 4 27083 1 . LEU 5 5 27083 1 . PRO 6 6 27083 1 . ALA 7 7 27083 1 . ASP 8 8 27083 1 . PRO 9 9 27083 1 . LYS 10 10 27083 1 . TRP 11 11 27083 1 . GLU 12 12 27083 1 . LEU 13 13 27083 1 . SER 14 14 27083 1 . ARG 15 15 27083 1 . ALA 16 16 27083 1 . ARG 17 17 27083 1 . LEU 18 18 27083 1 . THR 19 19 27083 1 . LEU 20 20 27083 1 . GLY 21 21 27083 1 . LYS 22 22 27083 1 . PRO 23 23 27083 1 . LEU 24 24 27083 1 . GLY 25 25 27083 1 . GLU 26 26 27083 1 . GLY 27 27 27083 1 . ALA 28 28 27083 1 . PHE 29 29 27083 1 . GLY 30 30 27083 1 . GLN 31 31 27083 1 . VAL 32 32 27083 1 . VAL 33 33 27083 1 . MET 34 34 27083 1 . ALA 35 35 27083 1 . GLU 36 36 27083 1 . ALA 37 37 27083 1 . ILE 38 38 27083 1 . GLY 39 39 27083 1 . ILE 40 40 27083 1 . ASP 41 41 27083 1 . LYS 42 42 27083 1 . ASP 43 43 27083 1 . ARG 44 44 27083 1 . ALA 45 45 27083 1 . ALA 46 46 27083 1 . LYS 47 47 27083 1 . PRO 48 48 27083 1 . VAL 49 49 27083 1 . THR 50 50 27083 1 . VAL 51 51 27083 1 . ALA 52 52 27083 1 . VAL 53 53 27083 1 . LYS 54 54 27083 1 . MET 55 55 27083 1 . LEU 56 56 27083 1 . LYS 57 57 27083 1 . ASP 58 58 27083 1 . ASP 59 59 27083 1 . ALA 60 60 27083 1 . THR 61 61 27083 1 . ASP 62 62 27083 1 . LYS 63 63 27083 1 . ASP 64 64 27083 1 . LEU 65 65 27083 1 . SER 66 66 27083 1 . ASP 67 67 27083 1 . LEU 68 68 27083 1 . VAL 69 69 27083 1 . SER 70 70 27083 1 . GLU 71 71 27083 1 . MET 72 72 27083 1 . GLU 73 73 27083 1 . MET 74 74 27083 1 . MET 75 75 27083 1 . LYS 76 76 27083 1 . MET 77 77 27083 1 . ILE 78 78 27083 1 . GLY 79 79 27083 1 . LYS 80 80 27083 1 . HIS 81 81 27083 1 . LYS 82 82 27083 1 . ASN 83 83 27083 1 . ILE 84 84 27083 1 . ILE 85 85 27083 1 . ASN 86 86 27083 1 . LEU 87 87 27083 1 . LEU 88 88 27083 1 . GLY 89 89 27083 1 . ALA 90 90 27083 1 . CYS 91 91 27083 1 . THR 92 92 27083 1 . GLN 93 93 27083 1 . GLY 94 94 27083 1 . GLY 95 95 27083 1 . PRO 96 96 27083 1 . LEU 97 97 27083 1 . TYR 98 98 27083 1 . VAL 99 99 27083 1 . LEU 100 100 27083 1 . VAL 101 101 27083 1 . GLU 102 102 27083 1 . TYR 103 103 27083 1 . ALA 104 104 27083 1 . ALA 105 105 27083 1 . LYS 106 106 27083 1 . GLY 107 107 27083 1 . ASN 108 108 27083 1 . LEU 109 109 27083 1 . ARG 110 110 27083 1 . GLU 111 111 27083 1 . PHE 112 112 27083 1 . LEU 113 113 27083 1 . ARG 114 114 27083 1 . ALA 115 115 27083 1 . ARG 116 116 27083 1 . ARG 117 117 27083 1 . PRO 118 118 27083 1 . PRO 119 119 27083 1 . GLY 120 120 27083 1 . LEU 121 121 27083 1 . ASP 122 122 27083 1 . TYR 123 123 27083 1 . SER 124 124 27083 1 . PHE 125 125 27083 1 . ASP 126 126 27083 1 . THR 127 127 27083 1 . SER 128 128 27083 1 . LYS 129 129 27083 1 . PRO 130 130 27083 1 . PRO 131 131 27083 1 . GLU 132 132 27083 1 . GLU 133 133 27083 1 . GLN 134 134 27083 1 . LEU 135 135 27083 1 . THR 136 136 27083 1 . PHE 137 137 27083 1 . LYS 138 138 27083 1 . ASP 139 139 27083 1 . LEU 140 140 27083 1 . VAL 141 141 27083 1 . SER 142 142 27083 1 . CYS 143 143 27083 1 . ALA 144 144 27083 1 . TYR 145 145 27083 1 . GLN 146 146 27083 1 . VAL 147 147 27083 1 . ALA 148 148 27083 1 . ARG 149 149 27083 1 . GLY 150 150 27083 1 . MET 151 151 27083 1 . GLU 152 152 27083 1 . TYR 153 153 27083 1 . LEU 154 154 27083 1 . ALA 155 155 27083 1 . SER 156 156 27083 1 . GLN 157 157 27083 1 . LYS 158 158 27083 1 . CYS 159 159 27083 1 . ILE 160 160 27083 1 . HIS 161 161 27083 1 . ARG 162 162 27083 1 . ASP 163 163 27083 1 . LEU 164 164 27083 1 . ALA 165 165 27083 1 . ALA 166 166 27083 1 . ARG 167 167 27083 1 . ASN 168 168 27083 1 . VAL 169 169 27083 1 . LEU 170 170 27083 1 . VAL 171 171 27083 1 . THR 172 172 27083 1 . GLU 173 173 27083 1 . ASP 174 174 27083 1 . ASN 175 175 27083 1 . VAL 176 176 27083 1 . MET 177 177 27083 1 . LYS 178 178 27083 1 . ILE 179 179 27083 1 . ALA 180 180 27083 1 . ASP 181 181 27083 1 . PHE 182 182 27083 1 . GLY 183 183 27083 1 . LEU 184 184 27083 1 . ALA 185 185 27083 1 . ARG 186 186 27083 1 . ASP 187 187 27083 1 . VAL 188 188 27083 1 . HIS 189 189 27083 1 . ASN 190 190 27083 1 . LEU 191 191 27083 1 . ASP 192 192 27083 1 . TYR 193 193 27083 1 . TYR 194 194 27083 1 . LYS 195 195 27083 1 . LYS 196 196 27083 1 . THR 197 197 27083 1 . THR 198 198 27083 1 . ASN 199 199 27083 1 . GLY 200 200 27083 1 . ARG 201 201 27083 1 . LEU 202 202 27083 1 . PRO 203 203 27083 1 . VAL 204 204 27083 1 . LYS 205 205 27083 1 . TRP 206 206 27083 1 . MET 207 207 27083 1 . ALA 208 208 27083 1 . PRO 209 209 27083 1 . GLU 210 210 27083 1 . ALA 211 211 27083 1 . LEU 212 212 27083 1 . PHE 213 213 27083 1 . ASP 214 214 27083 1 . ARG 215 215 27083 1 . VAL 216 216 27083 1 . TYR 217 217 27083 1 . THR 218 218 27083 1 . HIS 219 219 27083 1 . GLN 220 220 27083 1 . SER 221 221 27083 1 . ASP 222 222 27083 1 . VAL 223 223 27083 1 . TRP 224 224 27083 1 . SER 225 225 27083 1 . PHE 226 226 27083 1 . GLY 227 227 27083 1 . VAL 228 228 27083 1 . LEU 229 229 27083 1 . LEU 230 230 27083 1 . TRP 231 231 27083 1 . GLU 232 232 27083 1 . ILE 233 233 27083 1 . PHE 234 234 27083 1 . THR 235 235 27083 1 . LEU 236 236 27083 1 . GLY 237 237 27083 1 . GLY 238 238 27083 1 . SER 239 239 27083 1 . PRO 240 240 27083 1 . TYR 241 241 27083 1 . PRO 242 242 27083 1 . GLY 243 243 27083 1 . ILE 244 244 27083 1 . PRO 245 245 27083 1 . VAL 246 246 27083 1 . GLU 247 247 27083 1 . GLU 248 248 27083 1 . LEU 249 249 27083 1 . PHE 250 250 27083 1 . LYS 251 251 27083 1 . LEU 252 252 27083 1 . LEU 253 253 27083 1 . LYS 254 254 27083 1 . GLU 255 255 27083 1 . GLY 256 256 27083 1 . HIS 257 257 27083 1 . ARG 258 258 27083 1 . MET 259 259 27083 1 . ASP 260 260 27083 1 . LYS 261 261 27083 1 . PRO 262 262 27083 1 . ALA 263 263 27083 1 . ASN 264 264 27083 1 . CYS 265 265 27083 1 . THR 266 266 27083 1 . HIS 267 267 27083 1 . ASP 268 268 27083 1 . LEU 269 269 27083 1 . TYR 270 270 27083 1 . MET 271 271 27083 1 . ILE 272 272 27083 1 . MET 273 273 27083 1 . ARG 274 274 27083 1 . GLU 275 275 27083 1 . CYS 276 276 27083 1 . TRP 277 277 27083 1 . HIS 278 278 27083 1 . ALA 279 279 27083 1 . ALA 280 280 27083 1 . PRO 281 281 27083 1 . SER 282 282 27083 1 . GLN 283 283 27083 1 . ARG 284 284 27083 1 . PRO 285 285 27083 1 . THR 286 286 27083 1 . PHE 287 287 27083 1 . LYS 288 288 27083 1 . GLN 289 289 27083 1 . LEU 290 290 27083 1 . VAL 291 291 27083 1 . GLU 292 292 27083 1 . ASP 293 293 27083 1 . LEU 294 294 27083 1 . ASP 295 295 27083 1 . ARG 296 296 27083 1 . VAL 297 297 27083 1 . LEU 298 298 27083 1 . THR 299 299 27083 1 . VAL 300 300 27083 1 . THR 301 301 27083 1 . SER 302 302 27083 1 . THR 303 303 27083 1 . ASP 304 304 27083 1 . GLU 305 305 27083 1 . TYR 306 306 27083 1 . LEU 307 307 27083 1 . ASP 308 308 27083 1 . LEU 309 309 27083 1 . SER 310 310 27083 1 . ALA 311 311 27083 1 . PRO 312 312 27083 1 . PHE 313 313 27083 1 . GLU 314 314 27083 1 stop_ save_ save_entity_PD1 _Entity.Sf_category entity _Entity.Sf_framecode entity_PD1 _Entity.Entry_ID 27083 _Entity.ID 2 _Entity.BMRB_code PD1 _Entity.Name 1-TERT-BUTYL-3-[6-(3,5-DIMETHOXY-PHENYL)-2-(4-DIETHYLAMINO-BUTYLAMINO)-PYRIDO[2,3-D]PYRIMIDIN-7-YL]-UREA _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID PD1 _Entity.Nonpolymer_comp_label $chem_comp_PD1 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 523.670 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 1-TERT-BUTYL-3-[6-(3,5-DIMETHOXY-PHENYL)-2-(4-DIETHYLAMINO-BUTYLAMINO)-PYRIDO[2,3-D]PYRIMIDIN-7-YL]-UREA BMRB 27083 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 1-TERT-BUTYL-3-[6-(3,5-DIMETHOXY-PHENYL)-2-(4-DIETHYLAMINO-BUTYLAMINO)-PYRIDO[2,3-D]PYRIMIDIN-7-YL]-UREA BMRB 27083 2 PD1 'Three letter code' 27083 2 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 1 PD1 $chem_comp_PD1 27083 2 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 27083 _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 $FGFR3 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27083 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 27083 _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 $FGFR3 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pOPINS . . . 27083 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PD1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PD1 _Chem_comp.Entry_ID 27083 _Chem_comp.ID PD1 _Chem_comp.Provenance PDB _Chem_comp.Name 1-TERT-BUTYL-3-[6-(3,5-DIMETHOXY-PHENYL)-2-(4-DIETHYLAMINO-BUTYLAMINO)-PYRIDO[2,3-D]PYRIMIDIN-7-YL]-UREA _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code PD1 _Chem_comp.PDB_code PD1 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code PD1 _Chem_comp.Number_atoms_all 79 _Chem_comp.Number_atoms_nh 38 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C28H41N7O3/c1-8-35(9-2)13-11-10-12-29-26-30-18-20-16-23(19-14-21(37-6)17-22(15-19)38-7)25(31-24(20)32-26)33-27(36)34-28(3,4)5/h14-18H,8-13H2,1-7H3,(H3,29,30,31,32,33,34,36) ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms 'PD 173074' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C28 H41 N7 O3' _Chem_comp.Formula_weight 523.670 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FGI _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CCN(CC)CCCCNc1ncc2cc(c(NC(=O)NC(C)(C)C)nc2n1)c3cc(OC)cc(OC)c3 SMILES CACTVS 3.341 27083 PD1 CCN(CC)CCCCNc1ncc2cc(c(NC(=O)NC(C)(C)C)nc2n1)c3cc(OC)cc(OC)c3 SMILES_CANONICAL CACTVS 3.341 27083 PD1 CCN(CC)CCCCNc1ncc2cc(c(nc2n1)NC(=O)NC(C)(C)C)c3cc(cc(c3)OC)OC SMILES 'OpenEye OEToolkits' 1.5.0 27083 PD1 CCN(CC)CCCCNc1ncc2cc(c(nc2n1)NC(=O)NC(C)(C)C)c3cc(cc(c3)OC)OC SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27083 PD1 DXCUKNQANPLTEJ-UHFFFAOYSA-N InChIKey InChI 1.03 27083 PD1 ; InChI=1S/C28H41N7O3/c1-8-35(9-2)13-11-10-12-29-26-30-18-20-16-23(19-14-21(37-6)17-22(15-19)38-7)25(31-24(20)32-26)33-27(36)34-28(3,4)5/h14-18H,8-13H2,1-7H3,(H3,29,30,31,32,33,34,36) ; InChI InChI 1.03 27083 PD1 O=C(NC(C)(C)C)Nc1nc3nc(ncc3cc1c2cc(OC)cc(OC)c2)NCCCCN(CC)CC SMILES ACDLabs 10.04 27083 PD1 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 1-tert-butyl-3-[2-{[4-(diethylamino)butyl]amino}-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea 'SYSTEMATIC NAME' ACDLabs 10.04 27083 PD1 3-tert-butyl-1-[2-(4-diethylaminobutylamino)-6-(3,5-dimethoxyphenyl)pyrido[6,5-d]pyrimidin-7-yl]urea 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27083 PD1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . 9.730 . 6.054 . 29.136 . -1.835 -1.577 11.144 1 . 27083 PD1 C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 11.162 . 5.779 . 28.691 . -0.936 -1.394 9.920 2 . 27083 PD1 C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . 13.039 . 4.691 . 30.838 . 0.492 1.802 11.143 3 . 27083 PD1 C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 12.867 . 4.016 . 29.465 . 0.326 0.290 10.981 4 . 27083 PD1 C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 10.888 . 3.313 . 27.990 . 0.327 0.120 8.630 5 . 27083 PD1 C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 10.453 . 3.887 . 26.656 . -0.541 0.087 7.371 6 . 27083 PD1 C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 9.454 . 2.991 . 25.973 . 0.355 0.100 6.131 7 . 27083 PD1 C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . 8.950 . 3.627 . 24.684 . -0.513 0.066 4.872 8 . 27083 PD1 C9 C9 C9 C9 . C . . N 0 . . . 1 yes no . . . . 7.131 . 3.072 . 22.905 . -0.218 0.053 2.424 9 . 27083 PD1 C10 C10 C10 C10 . C . . N 0 . . . 1 yes no . . . . 5.740 . 2.215 . 21.295 . -2.139 -0.006 1.144 10 . 27083 PD1 C11 C11 C11 C11 . C . . N 0 . . . 1 yes no . . . . 6.024 . 3.318 . 20.486 . -1.340 0.004 -0.012 11 . 27083 PD1 C12 C12 C12 C12 . C . . N 0 . . . 1 yes no . . . . 6.900 . 4.324 . 20.976 . 0.071 0.042 0.136 12 . 27083 PD1 C13 C13 C13 C13 . C . . N 0 . . . 1 yes no . . . . 5.477 . 3.467 . 19.198 . -1.899 -0.020 -1.300 13 . 27083 PD1 C14 C14 C14 C14 . C . . N 0 . . . 1 yes no . . . . 5.821 . 4.568 . 18.433 . -1.034 -0.006 -2.383 14 . 27083 PD1 C15 C15 C15 C15 . C . . N 0 . . . 1 yes no . . . . 6.683 . 5.499 . 18.979 . 0.357 0.031 -2.159 15 . 27083 PD1 C16 C16 C16 C16 . C . . N 0 . . . 1 yes no . . . . 5.298 . 4.673 . 17.153 . -1.568 -0.032 -3.766 16 . 27083 PD1 C17 C17 C17 C17 . C . . N 0 . . . 1 yes no . . . . 5.827 . 3.879 . 16.133 . -2.409 0.986 -4.209 17 . 27083 PD1 C18 C18 C18 C18 . C . . N 0 . . . 1 yes no . . . . 5.320 . 3.965 . 14.851 . -2.906 0.960 -5.502 18 . 27083 PD1 C19 C19 C19 C19 . C . . N 0 . . . 1 yes no . . . . 4.288 . 4.807 . 14.541 . -2.567 -0.079 -6.356 19 . 27083 PD1 C20 C20 C20 C20 . C . . N 0 . . . 1 yes no . . . . 3.762 . 5.589 . 15.552 . -1.730 -1.095 -5.918 20 . 27083 PD1 C21 C21 C21 C21 . C . . N 0 . . . 1 yes no . . . . 4.247 . 5.534 . 16.856 . -1.225 -1.072 -4.628 21 . 27083 PD1 C22 C22 C22 C22 . C . . N 0 . . . 1 no no . . . . 5.081 . 2.536 . 12.802 . -4.066 1.648 -7.288 22 . 27083 PD1 C23 C23 C23 C23 . C . . N 0 . . . 1 no no . . . . 1.762 . 6.211 . 14.160 . -2.061 -1.853 -7.998 23 . 27083 PD1 C24 C24 C24 C24 . C . . N 0 . . . 1 no no . . . . 7.912 . 7.643 . 18.498 . 2.552 0.081 -3.049 24 . 27083 PD1 C25 C25 C25 C25 . C . . N 0 . . . 1 no no . . . . 9.237 . 8.821 . 20.228 . 4.838 0.133 -3.891 25 . 27083 PD1 C26 C26 C26 C26 . C . . N 0 . . . 1 no no . . . . 10.568 . 8.719 . 19.551 . 5.553 0.141 -5.243 26 . 27083 PD1 C27 C27 C27 C27 . C . . N 0 . . . 1 no no . . . . 8.628 . 10.193 . 19.949 . 5.204 1.399 -3.113 27 . 27083 PD1 C28 C28 C28 C28 . C . . N 0 . . . 1 no no . . . . 9.434 . 8.644 . 21.706 . 5.269 -1.098 -3.093 28 . 27083 PD1 N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 11.499 . 4.326 . 28.921 . -0.528 0.013 9.818 29 . 27083 PD1 N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 7.751 . 2.959 . 24.182 . 0.345 0.079 3.686 30 . 27083 PD1 N3 N3 N3 N3 . N . . N 0 . . . 1 yes no . . . . 6.323 . 2.094 . 22.542 . -1.544 0.018 2.319 31 . 27083 PD1 N4 N4 N4 N4 . N . . N 0 . . . 1 yes no . . . . 7.429 . 4.145 . 22.180 . 0.580 0.071 1.374 32 . 27083 PD1 N5 N5 N5 N5 . N . . N 0 . . . 1 yes no . . . . 7.190 . 5.355 . 20.203 . 0.858 0.054 -0.940 33 . 27083 PD1 N6 N6 N6 N6 . N . . N 0 . . . 1 no no . . . . 7.070 . 6.652 . 18.232 . 1.219 0.044 -3.246 34 . 27083 PD1 N7 N7 N7 N7 . N . . N 0 . . . 1 no no . . . . 8.360 . 7.764 . 19.750 . 3.389 0.094 -4.105 35 . 27083 PD1 O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 5.857 . 3.151 . 13.858 . -3.727 1.953 -5.934 36 . 27083 PD1 O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 2.689 . 6.430 . 15.261 . -1.400 -2.111 -6.758 37 . 27083 PD1 O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 8.225 . 8.449 . 17.621 . 2.999 0.101 -1.919 38 . 27083 PD1 H11 H11 H11 1H1 . H . . N 0 . . . 1 no no . . . . 9.481 . 7.127 . 28.966 . -2.720 -0.949 11.043 39 . 27083 PD1 H12 H12 H12 2H1 . H . . N 0 . . . 1 no no . . . . 8.999 . 5.371 . 28.642 . -2.138 -2.621 11.220 40 . 27083 PD1 H13A H13A H13A 3H1 . H . . N 0 . . . 0 no no . . . . 9.552 . 5.744 . 30.192 . -1.288 -1.291 12.043 41 . 27083 PD1 H21A H21A H21A 1H2 . H . . N 0 . . . 0 no no . . . . 11.339 . 6.088 . 27.634 . -0.051 -2.022 10.022 42 . 27083 PD1 H22 H22 H22 2H2 . H . . N 0 . . . 1 no no . . . . 11.892 . 6.461 . 29.184 . -1.483 -1.679 9.022 43 . 27083 PD1 H31 H31 H31 1H3 . H . . N 0 . . . 1 no no . . . . 14.052 . 4.461 . 31.241 . 1.152 2.007 11.986 44 . 27083 PD1 H32 H32 H32 2H3 . H . . N 0 . . . 1 no no . . . . 12.840 . 5.787 . 30.796 . 0.925 2.220 10.234 45 . 27083 PD1 H33 H33 H33 3H3 . H . . N 0 . . . 1 no no . . . . 12.228 . 4.409 . 31.550 . -0.480 2.257 11.324 46 . 27083 PD1 H41 H41 H41 1H4 . H . . N 0 . . . 1 no no . . . . 13.677 . 4.297 . 28.752 . -0.134 -0.122 11.878 47 . 27083 PD1 H42 H42 H42 2H4 . H . . N 0 . . . 1 no no . . . . 13.065 . 2.919 . 29.506 . 1.303 -0.168 10.830 48 . 27083 PD1 H51 H51 H51 1H5 . H . . N 0 . . . 1 no no . . . . 10.039 . 2.787 . 28.485 . 0.881 1.058 8.664 49 . 27083 PD1 H52 H52 H52 2H5 . H . . N 0 . . . 1 no no . . . . 11.580 . 2.452 . 27.839 . 1.027 -0.714 8.610 50 . 27083 PD1 H61 H61 H61 1H6 . H . . N 0 . . . 1 no no . . . . 10.062 . 4.925 . 26.765 . -1.147 -0.819 7.371 51 . 27083 PD1 H62 H62 H62 2H6 . H . . N 0 . . . 1 no no . . . . 11.327 . 4.100 . 25.998 . -1.193 0.960 7.356 52 . 27083 PD1 H71 H71 H71 1H7 . H . . N 0 . . . 1 no no . . . . 9.868 . 1.971 . 25.795 . 0.961 1.006 6.131 53 . 27083 PD1 H72 H72 H72 2H7 . H . . N 0 . . . 1 no no . . . . 8.614 . 2.715 . 26.652 . 1.008 -0.773 6.146 54 . 27083 PD1 H81 H81 H81 1H8 . H . . N 0 . . . 1 no no . . . . 8.781 . 4.722 . 24.810 . -1.119 -0.839 4.873 55 . 27083 PD1 H82 H82 H82 2H8 . H . . N 0 . . . 1 no no . . . . 9.750 . 3.661 . 23.908 . -1.165 0.940 4.858 56 . 27083 PD1 H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . 5.047 . 1.430 . 20.945 . -3.216 -0.035 1.070 57 . 27083 PD1 H13 H13 H13 H13 . H . . N 0 . . . 1 no no . . . . 4.777 . 2.719 . 18.787 . -2.969 -0.050 -1.442 58 . 27083 PD1 H17 H17 H17 H17 . H . . N 0 . . . 1 no no . . . . 6.652 . 3.177 . 16.341 . -2.674 1.796 -3.544 59 . 27083 PD1 H19 H19 H19 H19 . H . . N 0 . . . 1 no no . . . . 3.893 . 4.853 . 13.511 . -2.955 -0.097 -7.363 60 . 27083 PD1 H21 H21 H21 H21 . H . . N 0 . . . 1 no no . . . . 3.803 . 6.165 . 17.644 . -0.574 -1.863 -4.288 61 . 27083 PD1 H221 H221 H221 1H22 . H . . N 0 . . . 0 no no . . . . 5.511 . 1.883 . 12.006 . -4.727 2.422 -7.680 62 . 27083 PD1 H222 H222 H222 2H22 . H . . N 0 . . . 0 no no . . . . 4.264 . 1.956 . 13.292 . -3.158 1.607 -7.890 63 . 27083 PD1 H223 H223 H223 3H22 . H . . N 0 . . . 0 no no . . . . 4.524 . 3.354 . 12.287 . -4.573 0.684 -7.328 64 . 27083 PD1 H231 H231 H231 1H23 . H . . N 0 . . . 0 no no . . . . 0.903 . 6.883 . 13.927 . -1.825 -2.646 -8.708 65 . 27083 PD1 H232 H232 H232 2H23 . H . . N 0 . . . 0 no no . . . . 2.371 . 6.123 . 13.230 . -3.138 -1.820 -7.836 66 . 27083 PD1 H233 H233 H233 3H23 . H . . N 0 . . . 0 no no . . . . 1.349 . 5.181 . 14.278 . -1.724 -0.897 -8.397 67 . 27083 PD1 H261 H261 H261 1H26 . H . . N 0 . . . 0 no no . . . . 11.012 . 7.717 . 19.754 . 6.631 0.170 -5.084 68 . 27083 PD1 H262 H262 H262 2H26 . H . . N 0 . . . 0 no no . . . . 10.503 . 8.937 . 18.459 . 5.292 -0.760 -5.798 69 . 27083 PD1 H263 H263 H263 3H26 . H . . N 0 . . . 0 no no . . . . 11.252 . 9.550 . 19.839 . 5.246 1.019 -5.812 70 . 27083 PD1 H271 H271 H271 1H27 . H . . N 0 . . . 0 no no . . . . 7.636 . 10.269 . 20.453 . 4.897 2.276 -3.681 71 . 27083 PD1 H272 H272 H272 2H27 . H . . N 0 . . . 0 no no . . . . 9.312 . 11.024 . 20.237 . 4.694 1.393 -2.149 72 . 27083 PD1 H273 H273 H273 3H27 . H . . N 0 . . . 0 no no . . . . 8.563 . 10.411 . 18.857 . 6.282 1.428 -2.954 73 . 27083 PD1 H281 H281 H281 1H28 . H . . N 0 . . . 0 no no . . . . 8.442 . 8.720 . 22.210 . 5.008 -2.000 -3.647 74 . 27083 PD1 H282 H282 H282 2H28 . H . . N 0 . . . 0 no no . . . . 9.967 . 7.697 . 21.954 . 6.347 -1.069 -2.933 75 . 27083 PD1 H283 H283 H283 3H28 . H . . N 0 . . . 0 no no . . . . 10.181 . 9.357 . 22.125 . 4.759 -1.104 -2.129 76 . 27083 PD1 HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no no . . . . 7.018 . 3.172 . 24.858 . 1.310 0.105 3.785 77 . 27083 PD1 HN6 HN6 HN6 HN6 . H . . N 0 . . . 1 no no . . . . 6.190 . 7.119 . 18.012 . 0.862 0.028 -4.148 78 . 27083 PD1 HN7 HN7 HN7 HN7 . H . . N 0 . . . 1 no no . . . . 8.020 . 7.022 . 20.362 . 3.032 0.077 -5.007 79 . 27083 PD1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1 C2 no N 1 . 27083 PD1 2 . SING C1 H11 no N 2 . 27083 PD1 3 . SING C1 H12 no N 3 . 27083 PD1 4 . SING C1 H13A no N 4 . 27083 PD1 5 . SING C2 N1 no N 5 . 27083 PD1 6 . SING C2 H21A no N 6 . 27083 PD1 7 . SING C2 H22 no N 7 . 27083 PD1 8 . SING C3 C4 no N 8 . 27083 PD1 9 . SING C3 H31 no N 9 . 27083 PD1 10 . SING C3 H32 no N 10 . 27083 PD1 11 . SING C3 H33 no N 11 . 27083 PD1 12 . SING C4 N1 no N 12 . 27083 PD1 13 . SING C4 H41 no N 13 . 27083 PD1 14 . SING C4 H42 no N 14 . 27083 PD1 15 . SING C5 C6 no N 15 . 27083 PD1 16 . SING C5 N1 no N 16 . 27083 PD1 17 . SING C5 H51 no N 17 . 27083 PD1 18 . SING C5 H52 no N 18 . 27083 PD1 19 . SING C6 C7 no N 19 . 27083 PD1 20 . SING C6 H61 no N 20 . 27083 PD1 21 . SING C6 H62 no N 21 . 27083 PD1 22 . SING C7 C8 no N 22 . 27083 PD1 23 . SING C7 H71 no N 23 . 27083 PD1 24 . SING C7 H72 no N 24 . 27083 PD1 25 . SING C8 N2 no N 25 . 27083 PD1 26 . SING C8 H81 no N 26 . 27083 PD1 27 . SING C8 H82 no N 27 . 27083 PD1 28 . SING C9 N2 no N 28 . 27083 PD1 29 . DOUB C9 N3 yes N 29 . 27083 PD1 30 . SING C9 N4 yes N 30 . 27083 PD1 31 . DOUB C10 C11 yes N 31 . 27083 PD1 32 . SING C10 N3 yes N 32 . 27083 PD1 33 . SING C10 H10 no N 33 . 27083 PD1 34 . SING C11 C12 yes N 34 . 27083 PD1 35 . SING C11 C13 yes N 35 . 27083 PD1 36 . DOUB C12 N4 yes N 36 . 27083 PD1 37 . SING C12 N5 yes N 37 . 27083 PD1 38 . DOUB C13 C14 yes N 38 . 27083 PD1 39 . SING C13 H13 no N 39 . 27083 PD1 40 . SING C14 C15 yes N 40 . 27083 PD1 41 . SING C14 C16 yes N 41 . 27083 PD1 42 . DOUB C15 N5 yes N 42 . 27083 PD1 43 . SING C15 N6 no N 43 . 27083 PD1 44 . DOUB C16 C17 yes N 44 . 27083 PD1 45 . SING C16 C21 yes N 45 . 27083 PD1 46 . SING C17 C18 yes N 46 . 27083 PD1 47 . SING C17 H17 no N 47 . 27083 PD1 48 . DOUB C18 C19 yes N 48 . 27083 PD1 49 . SING C18 O1 no N 49 . 27083 PD1 50 . SING C19 C20 yes N 50 . 27083 PD1 51 . SING C19 H19 no N 51 . 27083 PD1 52 . DOUB C20 C21 yes N 52 . 27083 PD1 53 . SING C20 O2 no N 53 . 27083 PD1 54 . SING C21 H21 no N 54 . 27083 PD1 55 . SING C22 O1 no N 55 . 27083 PD1 56 . SING C22 H221 no N 56 . 27083 PD1 57 . SING C22 H222 no N 57 . 27083 PD1 58 . SING C22 H223 no N 58 . 27083 PD1 59 . SING C23 O2 no N 59 . 27083 PD1 60 . SING C23 H231 no N 60 . 27083 PD1 61 . SING C23 H232 no N 61 . 27083 PD1 62 . SING C23 H233 no N 62 . 27083 PD1 63 . SING C24 N6 no N 63 . 27083 PD1 64 . SING C24 N7 no N 64 . 27083 PD1 65 . DOUB C24 O3 no N 65 . 27083 PD1 66 . SING C25 C26 no N 66 . 27083 PD1 67 . SING C25 C27 no N 67 . 27083 PD1 68 . SING C25 C28 no N 68 . 27083 PD1 69 . SING C25 N7 no N 69 . 27083 PD1 70 . SING C26 H261 no N 70 . 27083 PD1 71 . SING C26 H262 no N 71 . 27083 PD1 72 . SING C26 H263 no N 72 . 27083 PD1 73 . SING C27 H271 no N 73 . 27083 PD1 74 . SING C27 H272 no N 74 . 27083 PD1 75 . SING C27 H273 no N 75 . 27083 PD1 76 . SING C28 H281 no N 76 . 27083 PD1 77 . SING C28 H282 no N 77 . 27083 PD1 78 . SING C28 H283 no N 78 . 27083 PD1 79 . SING N2 HN2 no N 79 . 27083 PD1 80 . SING N6 HN6 no N 80 . 27083 PD1 81 . SING N7 HN7 no N 81 . 27083 PD1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27083 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% 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 FGFR3 '[U-100% 13C; U-100% 15N]' . . 1 $FGFR3 . . 0.150 0.070 0.230 mM . . . . 27083 1 2 'PD 173074' 'natural abundance' . . 2 $entity_PD1 . . 0.4 . . mM . . . . 27083 1 3 PIPES-NaOH 'natural abundance' . . . . . . 50 . . mM . . . . 27083 1 4 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 27083 1 5 TCEP 'natural abundance' . . . . . . 2 . . mM . . . . 27083 1 6 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 27083 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 27083 _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' 50 . mM 27083 1 pH 7 . pH 27083 1 pressure 1 . atm 27083 1 temperature 303.2 . K 27083 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27083 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.5 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27083 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27083 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27083 _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_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 27083 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 27083 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_4 _NMR_spectrometer.Entry_ID 27083 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 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 27083 _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_1 Bruker Avance . 600 . . . 27083 1 2 spectrometer_2 Bruker Avance . 750 . . . 27083 1 3 spectrometer_3 Bruker Avance . 800 . . . 27083 1 4 spectrometer_4 Bruker Avance . 950 . . . 27083 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 27083 _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 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27083 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27083 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27083 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27083 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27083 1 6 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27083 1 7 '3D HCACO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27083 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 27083 _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 . . . . 0 27083 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . 0 27083 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . 0 27083 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 27083 _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 '2D 1H-15N HSQC' . . . 27083 1 2 '3D HNCO' . . . 27083 1 3 '3D HNCA' . . . 27083 1 4 '3D HNCACB' . . . 27083 1 5 '3D CBCA(CO)NH' . . . 27083 1 6 '3D HN(CO)CA' . . . 27083 1 7 '3D HCACO' . . . 27083 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 3 3 LEU H H 1 8.166 0.014 . . . . . . . 457 LEU HN . 27083 1 2 . 1 1 3 3 LEU C C 13 176.572 0.000 . . . . . . . 457 LEU C . 27083 1 3 . 1 1 3 3 LEU CA C 13 54.746 0.000 . . . . . . . 457 LEU CA . 27083 1 4 . 1 1 3 3 LEU CB C 13 41.566 0.000 . . . . . . . 457 LEU CB . 27083 1 5 . 1 1 3 3 LEU N N 15 123.303 0.000 . . . . . . . 457 LEU N . 27083 1 6 . 1 1 4 4 GLU H H 1 8.239 0.014 . . . . . . . 458 GLU HN . 27083 1 7 . 1 1 4 4 GLU C C 13 175.685 0.001 . . . . . . . 458 GLU C . 27083 1 8 . 1 1 4 4 GLU CA C 13 55.491 0.000 . . . . . . . 458 GLU CA . 27083 1 9 . 1 1 4 4 GLU CB C 13 29.262 0.002 . . . . . . . 458 GLU CB . 27083 1 10 . 1 1 4 4 GLU N N 15 123.763 0.000 . . . . . . . 458 GLU N . 27083 1 11 . 1 1 5 5 LEU H H 1 8.279 0.014 . . . . . . . 459 LEU HN . 27083 1 12 . 1 1 5 5 LEU C C 13 174.509 0.000 . . . . . . . 459 LEU C . 27083 1 13 . 1 1 5 5 LEU CA C 13 52.108 0.000 . . . . . . . 459 LEU CA . 27083 1 14 . 1 1 5 5 LEU CB C 13 41.044 0.000 . . . . . . . 459 LEU CB . 27083 1 15 . 1 1 5 5 LEU N N 15 125.699 0.000 . . . . . . . 459 LEU N . 27083 1 16 . 1 1 7 7 ALA H H 1 8.287 0.014 . . . . . . . 461 ALA HN . 27083 1 17 . 1 1 7 7 ALA N N 15 124.925 0.000 . . . . . . . 461 ALA N . 27083 1 18 . 1 1 8 8 ASP H H 1 8.524 0.014 . . . . . . . 462 ASP HN . 27083 1 19 . 1 1 8 8 ASP N N 15 121.938 0.000 . . . . . . . 462 ASP N . 27083 1 20 . 1 1 10 10 LYS H H 1 8.140 0.014 . . . . . . . 464 LYS HN . 27083 1 21 . 1 1 10 10 LYS C C 13 176.930 0.000 . . . . . . . 464 LYS C . 27083 1 22 . 1 1 10 10 LYS CA C 13 57.994 0.000 . . . . . . . 464 LYS CA . 27083 1 23 . 1 1 10 10 LYS CB C 13 31.593 0.000 . . . . . . . 464 LYS CB . 27083 1 24 . 1 1 10 10 LYS N N 15 118.041 0.000 . . . . . . . 464 LYS N . 27083 1 25 . 1 1 11 11 TRP H H 1 7.216 0.014 . . . . . . . 465 TRP HN . 27083 1 26 . 1 1 11 11 TRP CA C 13 56.233 0.000 . . . . . . . 465 TRP CA . 27083 1 27 . 1 1 11 11 TRP CB C 13 32.244 0.000 . . . . . . . 465 TRP CB . 27083 1 28 . 1 1 11 11 TRP N N 15 115.432 0.000 . . . . . . . 465 TRP N . 27083 1 29 . 1 1 12 12 GLU H H 1 7.502 0.014 . . . . . . . 466 GLU HN . 27083 1 30 . 1 1 12 12 GLU C C 13 176.047 0.000 . . . . . . . 466 GLU C . 27083 1 31 . 1 1 12 12 GLU CA C 13 56.469 0.000 . . . . . . . 466 GLU CA . 27083 1 32 . 1 1 12 12 GLU N N 15 122.218 0.000 . . . . . . . 466 GLU N . 27083 1 33 . 1 1 13 13 LEU H H 1 8.793 0.014 . . . . . . . 467 LEU HN . 27083 1 34 . 1 1 13 13 LEU C C 13 176.043 0.036 . . . . . . . 467 LEU C . 27083 1 35 . 1 1 13 13 LEU CA C 13 52.969 0.026 . . . . . . . 467 LEU CA . 27083 1 36 . 1 1 13 13 LEU CB C 13 43.708 0.000 . . . . . . . 467 LEU CB . 27083 1 37 . 1 1 13 13 LEU N N 15 131.254 0.000 . . . . . . . 467 LEU N . 27083 1 38 . 1 1 14 14 SER H H 1 7.982 0.012 . . . . . . . 468 SER HN . 27083 1 39 . 1 1 14 14 SER C C 13 176.703 0.081 . . . . . . . 468 SER C . 27083 1 40 . 1 1 14 14 SER CA C 13 57.919 0.024 . . . . . . . 468 SER CA . 27083 1 41 . 1 1 14 14 SER N N 15 113.434 0.019 . . . . . . . 468 SER N . 27083 1 42 . 1 1 15 15 ARG H H 1 8.849 0.017 . . . . . . . 469 ARG HN . 27083 1 43 . 1 1 15 15 ARG C C 13 177.811 0.002 . . . . . . . 469 ARG C . 27083 1 44 . 1 1 15 15 ARG CA C 13 58.750 0.019 . . . . . . . 469 ARG CA . 27083 1 45 . 1 1 15 15 ARG CB C 13 28.473 0.006 . . . . . . . 469 ARG CB . 27083 1 46 . 1 1 15 15 ARG N N 15 128.401 0.032 . . . . . . . 469 ARG N . 27083 1 47 . 1 1 16 16 ALA H H 1 7.920 0.014 . . . . . . . 470 ALA HN . 27083 1 48 . 1 1 16 16 ALA C C 13 178.835 0.026 . . . . . . . 470 ALA C . 27083 1 49 . 1 1 16 16 ALA CA C 13 53.237 0.005 . . . . . . . 470 ALA CA . 27083 1 50 . 1 1 16 16 ALA CB C 13 17.541 0.007 . . . . . . . 470 ALA CB . 27083 1 51 . 1 1 16 16 ALA N N 15 120.884 0.033 . . . . . . . 470 ALA N . 27083 1 52 . 1 1 17 17 ARG H H 1 7.619 0.014 . . . . . . . 471 ARG HN . 27083 1 53 . 1 1 17 17 ARG C C 13 173.948 0.000 . . . . . . . 471 ARG C . 27083 1 54 . 1 1 17 17 ARG CA C 13 55.488 0.000 . . . . . . . 471 ARG CA . 27083 1 55 . 1 1 17 17 ARG CB C 13 29.257 0.000 . . . . . . . 471 ARG CB . 27083 1 56 . 1 1 17 17 ARG N N 15 115.854 0.000 . . . . . . . 471 ARG N . 27083 1 57 . 1 1 18 18 LEU H H 1 7.357 0.014 . . . . . . . 472 LEU HN . 27083 1 58 . 1 1 18 18 LEU CA C 13 53.220 0.000 . . . . . . . 472 LEU CA . 27083 1 59 . 1 1 18 18 LEU CB C 13 45.064 0.000 . . . . . . . 472 LEU CB . 27083 1 60 . 1 1 18 18 LEU N N 15 122.044 0.000 . . . . . . . 472 LEU N . 27083 1 61 . 1 1 19 19 THR H H 1 8.727 0.014 . . . . . . . 473 THR HN . 27083 1 62 . 1 1 19 19 THR C C 13 175.155 0.000 . . . . . . . 473 THR C . 27083 1 63 . 1 1 19 19 THR CA C 13 60.984 0.000 . . . . . . . 473 THR CA . 27083 1 64 . 1 1 19 19 THR N N 15 121.515 0.000 . . . . . . . 473 THR N . 27083 1 65 . 1 1 20 20 LEU H H 1 8.998 0.014 . . . . . . . 474 LEU HN . 27083 1 66 . 1 1 20 20 LEU C C 13 176.747 0.000 . . . . . . . 474 LEU C . 27083 1 67 . 1 1 20 20 LEU CA C 13 56.233 0.000 . . . . . . . 474 LEU CA . 27083 1 68 . 1 1 20 20 LEU N N 15 129.883 0.000 . . . . . . . 474 LEU N . 27083 1 69 . 1 1 21 21 GLY H H 1 8.660 0.015 . . . . . . . 475 GLY HN . 27083 1 70 . 1 1 21 21 GLY CA C 13 43.729 0.000 . . . . . . . 475 GLY CA . 27083 1 71 . 1 1 21 21 GLY N N 15 113.885 0.000 . . . . . . . 475 GLY N . 27083 1 72 . 1 1 22 22 LYS H H 1 8.000 0.015 . . . . . . . 476 LYS HN . 27083 1 73 . 1 1 22 22 LYS C C 13 174.672 0.000 . . . . . . . 476 LYS C . 27083 1 74 . 1 1 22 22 LYS CA C 13 54.480 0.000 . . . . . . . 476 LYS CA . 27083 1 75 . 1 1 22 22 LYS N N 15 124.117 0.000 . . . . . . . 476 LYS N . 27083 1 76 . 1 1 24 24 LEU H H 1 9.335 0.014 . . . . . . . 478 LEU HN . 27083 1 77 . 1 1 24 24 LEU N N 15 121.515 0.000 . . . . . . . 478 LEU N . 27083 1 78 . 1 1 25 25 GLY H H 1 7.563 0.012 . . . . . . . 479 GLY HN . 27083 1 79 . 1 1 25 25 GLY CA C 13 44.837 0.000 . . . . . . . 479 GLY CA . 27083 1 80 . 1 1 25 25 GLY N N 15 104.638 0.000 . . . . . . . 479 GLY N . 27083 1 81 . 1 1 26 26 GLU H H 1 8.484 0.015 . . . . . . . 480 GLU HN . 27083 1 82 . 1 1 26 26 GLU CA C 13 55.232 0.000 . . . . . . . 480 GLU CA . 27083 1 83 . 1 1 26 26 GLU CB C 13 31.603 0.000 . . . . . . . 480 GLU CB . 27083 1 84 . 1 1 26 26 GLU N N 15 118.526 0.000 . . . . . . . 480 GLU N . 27083 1 85 . 1 1 27 27 GLY H H 1 8.129 0.015 . . . . . . . 481 GLY HN . 27083 1 86 . 1 1 27 27 GLY CA C 13 43.195 0.000 . . . . . . . 481 GLY CA . 27083 1 87 . 1 1 27 27 GLY N N 15 111.633 0.000 . . . . . . . 481 GLY N . 27083 1 88 . 1 1 29 29 PHE H H 1 7.482 0.011 . . . . . . . 483 PHE HN . 27083 1 89 . 1 1 29 29 PHE CA C 13 55.737 0.000 . . . . . . . 483 PHE CA . 27083 1 90 . 1 1 29 29 PHE N N 15 110.299 0.000 . . . . . . . 483 PHE N . 27083 1 91 . 1 1 30 30 GLY H H 1 7.054 0.015 . . . . . . . 484 GLY HN . 27083 1 92 . 1 1 30 30 GLY N N 15 106.572 0.000 . . . . . . . 484 GLY N . 27083 1 93 . 1 1 31 31 GLN H H 1 8.990 0.015 . . . . . . . 485 GLN HN . 27083 1 94 . 1 1 31 31 GLN CA C 13 53.526 0.000 . . . . . . . 485 GLN CA . 27083 1 95 . 1 1 31 31 GLN CB C 13 30.434 0.000 . . . . . . . 485 GLN CB . 27083 1 96 . 1 1 31 31 GLN N N 15 120.003 0.000 . . . . . . . 485 GLN N . 27083 1 97 . 1 1 32 32 VAL H H 1 8.495 0.014 . . . . . . . 486 VAL HN . 27083 1 98 . 1 1 32 32 VAL CA C 13 59.736 0.000 . . . . . . . 486 VAL CA . 27083 1 99 . 1 1 32 32 VAL CB C 13 32.862 0.000 . . . . . . . 486 VAL CB . 27083 1 100 . 1 1 32 32 VAL N N 15 121.235 0.000 . . . . . . . 486 VAL N . 27083 1 101 . 1 1 33 33 VAL C C 13 174.476 0.000 . . . . . . . 487 VAL C . 27083 1 102 . 1 1 33 33 VAL CA C 13 58.922 0.000 . . . . . . . 487 VAL CA . 27083 1 103 . 1 1 33 33 VAL CB C 13 33.983 0.000 . . . . . . . 487 VAL CB . 27083 1 104 . 1 1 33 33 VAL N N 15 124.586 0.000 . . . . . . . 487 VAL N . 27083 1 105 . 1 1 34 34 MET H H 1 8.441 0.014 . . . . . . . 488 MET HN . 27083 1 106 . 1 1 34 34 MET CA C 13 55.770 0.000 . . . . . . . 488 MET CA . 27083 1 107 . 1 1 34 34 MET CB C 13 33.983 0.000 . . . . . . . 488 MET CB . 27083 1 108 . 1 1 34 34 MET N N 15 123.624 0.000 . . . . . . . 488 MET N . 27083 1 109 . 1 1 35 35 ALA C C 13 174.619 0.000 . . . . . . . 489 ALA C . 27083 1 110 . 1 1 35 35 ALA CA C 13 50.967 0.000 . . . . . . . 489 ALA CA . 27083 1 111 . 1 1 35 35 ALA CB C 13 24.421 0.000 . . . . . . . 489 ALA CB . 27083 1 112 . 1 1 35 35 ALA N N 15 121.650 0.000 . . . . . . . 489 ALA N . 27083 1 113 . 1 1 36 36 GLU H H 1 7.979 0.014 . . . . . . . 490 GLU HN . 27083 1 114 . 1 1 36 36 GLU CA C 13 54.442 0.000 . . . . . . . 490 GLU CA . 27083 1 115 . 1 1 36 36 GLU CB C 13 31.900 0.000 . . . . . . . 490 GLU CB . 27083 1 116 . 1 1 36 36 GLU N N 15 117.366 0.000 . . . . . . . 490 GLU N . 27083 1 117 . 1 1 37 37 ALA H H 1 9.181 0.014 . . . . . . . 491 ALA HN . 27083 1 118 . 1 1 37 37 ALA C C 13 176.407 0.000 . . . . . . . 491 ALA C . 27083 1 119 . 1 1 37 37 ALA CA C 13 49.466 0.000 . . . . . . . 491 ALA CA . 27083 1 120 . 1 1 37 37 ALA N N 15 127.773 0.000 . . . . . . . 491 ALA N . 27083 1 121 . 1 1 38 38 ILE H H 1 8.433 0.014 . . . . . . . 492 ILE HN . 27083 1 122 . 1 1 38 38 ILE CA C 13 60.498 0.000 . . . . . . . 492 ILE CA . 27083 1 123 . 1 1 38 38 ILE CB C 13 38.342 0.000 . . . . . . . 492 ILE CB . 27083 1 124 . 1 1 38 38 ILE N N 15 122.640 0.000 . . . . . . . 492 ILE N . 27083 1 125 . 1 1 39 39 GLY H H 1 7.978 0.015 . . . . . . . 493 GLY HN . 27083 1 126 . 1 1 39 39 GLY CA C 13 45.912 0.000 . . . . . . . 493 GLY CA . 27083 1 127 . 1 1 39 39 GLY N N 15 113.393 0.000 . . . . . . . 493 GLY N . 27083 1 128 . 1 1 40 40 ILE H H 1 7.120 0.015 . . . . . . . 494 ILE HN . 27083 1 129 . 1 1 40 40 ILE C C 13 175.425 0.000 . . . . . . . 494 ILE C . 27083 1 130 . 1 1 40 40 ILE CB C 13 37.350 0.000 . . . . . . . 494 ILE CB . 27083 1 131 . 1 1 40 40 ILE N N 15 116.487 0.000 . . . . . . . 494 ILE N . 27083 1 132 . 1 1 41 41 ASP H H 1 8.118 0.014 . . . . . . . 495 ASP HN . 27083 1 133 . 1 1 41 41 ASP CA C 13 52.957 0.000 . . . . . . . 495 ASP CA . 27083 1 134 . 1 1 41 41 ASP CB C 13 40.933 0.000 . . . . . . . 495 ASP CB . 27083 1 135 . 1 1 41 41 ASP N N 15 121.691 0.000 . . . . . . . 495 ASP N . 27083 1 136 . 1 1 42 42 LYS H H 1 8.389 0.014 . . . . . . . 496 LYS HN . 27083 1 137 . 1 1 42 42 LYS CA C 13 57.716 0.000 . . . . . . . 496 LYS CA . 27083 1 138 . 1 1 42 42 LYS CB C 13 31.040 0.000 . . . . . . . 496 LYS CB . 27083 1 139 . 1 1 42 42 LYS N N 15 123.378 0.000 . . . . . . . 496 LYS N . 27083 1 140 . 1 1 43 43 ASP H H 1 8.158 0.014 . . . . . . . 497 ASP HN . 27083 1 141 . 1 1 43 43 ASP C C 13 176.359 0.000 . . . . . . . 497 ASP C . 27083 1 142 . 1 1 43 43 ASP CB C 13 40.973 0.000 . . . . . . . 497 ASP CB . 27083 1 143 . 1 1 43 43 ASP N N 15 118.144 0.000 . . . . . . . 497 ASP N . 27083 1 144 . 1 1 44 44 ARG H H 1 7.814 0.014 . . . . . . . 498 ARG HN . 27083 1 145 . 1 1 44 44 ARG CA C 13 54.489 0.000 . . . . . . . 498 ARG CA . 27083 1 146 . 1 1 44 44 ARG CB C 13 29.261 0.000 . . . . . . . 498 ARG CB . 27083 1 147 . 1 1 44 44 ARG N N 15 122.263 0.000 . . . . . . . 498 ARG N . 27083 1 148 . 1 1 45 45 ALA H H 1 8.140 0.014 . . . . . . . 499 ALA HN . 27083 1 149 . 1 1 45 45 ALA C C 13 177.633 0.000 . . . . . . . 499 ALA C . 27083 1 150 . 1 1 45 45 ALA CA C 13 54.230 0.000 . . . . . . . 499 ALA CA . 27083 1 151 . 1 1 45 45 ALA CB C 13 17.531 0.000 . . . . . . . 499 ALA CB . 27083 1 152 . 1 1 45 45 ALA N N 15 124.574 0.000 . . . . . . . 499 ALA N . 27083 1 153 . 1 1 46 46 ALA H H 1 8.177 0.014 . . . . . . . 500 ALA HN . 27083 1 154 . 1 1 46 46 ALA CA C 13 51.504 0.000 . . . . . . . 500 ALA CA . 27083 1 155 . 1 1 46 46 ALA CB C 13 18.127 0.000 . . . . . . . 500 ALA CB . 27083 1 156 . 1 1 46 46 ALA N N 15 119.057 0.000 . . . . . . . 500 ALA N . 27083 1 157 . 1 1 47 47 LYS H H 1 7.656 0.014 . . . . . . . 501 LYS HN . 27083 1 158 . 1 1 47 47 LYS CA C 13 53.406 0.000 . . . . . . . 501 LYS CA . 27083 1 159 . 1 1 47 47 LYS CB C 13 32.862 0.000 . . . . . . . 501 LYS CB . 27083 1 160 . 1 1 47 47 LYS N N 15 120.917 0.000 . . . . . . . 501 LYS N . 27083 1 161 . 1 1 49 49 VAL H H 1 8.543 0.014 . . . . . . . 503 VAL HN . 27083 1 162 . 1 1 49 49 VAL CA C 13 60.683 0.000 . . . . . . . 503 VAL CA . 27083 1 163 . 1 1 49 49 VAL N N 15 123.976 0.000 . . . . . . . 503 VAL N . 27083 1 164 . 1 1 50 50 THR H H 1 8.529 0.014 . . . . . . . 504 THR HN . 27083 1 165 . 1 1 50 50 THR C C 13 173.821 0.000 . . . . . . . 504 THR C . 27083 1 166 . 1 1 50 50 THR CA C 13 63.195 0.000 . . . . . . . 504 THR CA . 27083 1 167 . 1 1 50 50 THR CB C 13 67.878 0.000 . . . . . . . 504 THR CB . 27083 1 168 . 1 1 50 50 THR N N 15 124.855 0.000 . . . . . . . 504 THR N . 27083 1 169 . 1 1 51 51 VAL H H 1 8.951 0.014 . . . . . . . 505 VAL HN . 27083 1 170 . 1 1 51 51 VAL CA C 13 59.055 0.000 . . . . . . . 505 VAL CA . 27083 1 171 . 1 1 51 51 VAL CB C 13 33.380 0.000 . . . . . . . 505 VAL CB . 27083 1 172 . 1 1 51 51 VAL N N 15 120.884 0.000 . . . . . . . 505 VAL N . 27083 1 173 . 1 1 52 52 ALA H H 1 8.503 0.014 . . . . . . . 506 ALA HN . 27083 1 174 . 1 1 52 52 ALA C C 13 174.984 0.000 . . . . . . . 506 ALA C . 27083 1 175 . 1 1 52 52 ALA CA C 13 49.261 0.000 . . . . . . . 506 ALA CA . 27083 1 176 . 1 1 52 52 ALA CB C 13 19.682 0.000 . . . . . . . 506 ALA CB . 27083 1 177 . 1 1 52 52 ALA N N 15 121.230 0.000 . . . . . . . 506 ALA N . 27083 1 178 . 1 1 53 53 VAL H H 1 8.947 0.014 . . . . . . . 507 VAL HN . 27083 1 179 . 1 1 53 53 VAL CA C 13 59.560 0.000 . . . . . . . 507 VAL CA . 27083 1 180 . 1 1 53 53 VAL CB C 13 33.380 0.000 . . . . . . . 507 VAL CB . 27083 1 181 . 1 1 53 53 VAL N N 15 121.234 0.000 . . . . . . . 507 VAL N . 27083 1 182 . 1 1 54 54 LYS H H 1 9.482 0.014 . . . . . . . 508 LYS HN . 27083 1 183 . 1 1 54 54 LYS C C 13 173.952 0.000 . . . . . . . 508 LYS C . 27083 1 184 . 1 1 54 54 LYS CA C 13 54.738 0.000 . . . . . . . 508 LYS CA . 27083 1 185 . 1 1 54 54 LYS CB C 13 36.268 0.000 . . . . . . . 508 LYS CB . 27083 1 186 . 1 1 54 54 LYS N N 15 129.004 0.000 . . . . . . . 508 LYS N . 27083 1 187 . 1 1 55 55 MET H H 1 8.763 0.000 . . . . . . . 509 MET HN . 27083 1 188 . 1 1 55 55 MET C C 13 174.017 0.000 . . . . . . . 509 MET C . 27083 1 189 . 1 1 55 55 MET N N 15 122.464 0.000 . . . . . . . 509 MET N . 27083 1 190 . 1 1 56 56 LEU H H 1 9.240 0.014 . . . . . . . 510 LEU HN . 27083 1 191 . 1 1 56 56 LEU C C 13 179.102 0.000 . . . . . . . 510 LEU C . 27083 1 192 . 1 1 56 56 LEU CA C 13 56.053 0.000 . . . . . . . 510 LEU CA . 27083 1 193 . 1 1 56 56 LEU CB C 13 40.933 0.000 . . . . . . . 510 LEU CB . 27083 1 194 . 1 1 56 56 LEU N N 15 120.108 0.000 . . . . . . . 510 LEU N . 27083 1 195 . 1 1 57 57 LYS H H 1 8.636 0.014 . . . . . . . 511 LYS HN . 27083 1 196 . 1 1 57 57 LYS CB C 13 32.788 0.000 . . . . . . . 511 LYS CB . 27083 1 197 . 1 1 57 57 LYS N N 15 120.238 0.000 . . . . . . . 511 LYS N . 27083 1 198 . 1 1 58 58 ASP H H 1 8.705 0.014 . . . . . . . 512 ASP HN . 27083 1 199 . 1 1 58 58 ASP CA C 13 56.464 0.000 . . . . . . . 512 ASP CA . 27083 1 200 . 1 1 58 58 ASP CB C 13 39.823 0.000 . . . . . . . 512 ASP CB . 27083 1 201 . 1 1 58 58 ASP N N 15 120.882 0.000 . . . . . . . 512 ASP N . 27083 1 202 . 1 1 59 59 ASP H H 1 8.199 0.014 . . . . . . . 513 ASP HN . 27083 1 203 . 1 1 59 59 ASP CA C 13 52.736 0.000 . . . . . . . 513 ASP CA . 27083 1 204 . 1 1 59 59 ASP CB C 13 38.712 0.000 . . . . . . . 513 ASP CB . 27083 1 205 . 1 1 59 59 ASP N N 15 117.366 0.000 . . . . . . . 513 ASP N . 27083 1 206 . 1 1 60 60 ALA H H 1 7.209 0.014 . . . . . . . 514 ALA HN . 27083 1 207 . 1 1 60 60 ALA CA C 13 52.200 0.000 . . . . . . . 514 ALA CA . 27083 1 208 . 1 1 60 60 ALA CB C 13 21.272 0.000 . . . . . . . 514 ALA CB . 27083 1 209 . 1 1 60 60 ALA N N 15 122.113 0.000 . . . . . . . 514 ALA N . 27083 1 210 . 1 1 61 61 THR H H 1 8.815 0.014 . . . . . . . 515 THR HN . 27083 1 211 . 1 1 61 61 THR CA C 13 59.750 0.000 . . . . . . . 515 THR CA . 27083 1 212 . 1 1 61 61 THR CB C 13 71.515 0.000 . . . . . . . 515 THR CB . 27083 1 213 . 1 1 61 61 THR N N 15 112.057 0.000 . . . . . . . 515 THR N . 27083 1 214 . 1 1 64 64 ASP H H 1 7.436 0.014 . . . . . . . 518 ASP HN . 27083 1 215 . 1 1 64 64 ASP N N 15 120.108 0.000 . . . . . . . 518 ASP N . 27083 1 216 . 1 1 65 65 LEU H H 1 7.485 0.016 . . . . . . . 519 LEU HN . 27083 1 217 . 1 1 65 65 LEU N N 15 119.370 0.000 . . . . . . . 519 LEU N . 27083 1 218 . 1 1 66 66 SER H H 1 7.913 0.014 . . . . . . . 520 SER HN . 27083 1 219 . 1 1 66 66 SER N N 15 114.026 0.000 . . . . . . . 520 SER N . 27083 1 220 . 1 1 67 67 ASP H H 1 8.245 0.014 . . . . . . . 521 ASP HN . 27083 1 221 . 1 1 67 67 ASP N N 15 123.766 0.125 . . . . . . . 521 ASP N . 27083 1 222 . 1 1 68 68 LEU H H 1 8.030 0.014 . . . . . . . 522 LEU HN . 27083 1 223 . 1 1 68 68 LEU N N 15 124.216 0.000 . . . . . . . 522 LEU N . 27083 1 224 . 1 1 69 69 VAL H H 1 8.529 0.014 . . . . . . . 523 VAL HN . 27083 1 225 . 1 1 69 69 VAL N N 15 119.862 0.000 . . . . . . . 523 VAL N . 27083 1 226 . 1 1 70 70 SER H H 1 8.377 0.011 . . . . . . . 524 SER HN . 27083 1 227 . 1 1 70 70 SER N N 15 115.362 0.000 . . . . . . . 524 SER N . 27083 1 228 . 1 1 71 71 GLU H H 1 8.086 0.015 . . . . . . . 525 GLU HN . 27083 1 229 . 1 1 71 71 GLU N N 15 124.536 0.007 . . . . . . . 525 GLU N . 27083 1 230 . 1 1 72 72 MET H H 1 8.030 0.014 . . . . . . . 526 MET HN . 27083 1 231 . 1 1 72 72 MET N N 15 120.179 0.000 . . . . . . . 526 MET N . 27083 1 232 . 1 1 73 73 GLU H H 1 8.784 0.014 . . . . . . . 527 GLU HN . 27083 1 233 . 1 1 73 73 GLU N N 15 117.477 0.000 . . . . . . . 527 GLU N . 27083 1 234 . 1 1 74 74 MET H H 1 8.219 0.014 . . . . . . . 528 MET HN . 27083 1 235 . 1 1 74 74 MET N N 15 121.720 0.000 . . . . . . . 528 MET N . 27083 1 236 . 1 1 75 75 MET H H 1 8.118 0.014 . . . . . . . 529 MET HN . 27083 1 237 . 1 1 75 75 MET N N 15 118.702 0.000 . . . . . . . 529 MET N . 27083 1 238 . 1 1 76 76 LYS H H 1 7.826 0.015 . . . . . . . 530 LYS HN . 27083 1 239 . 1 1 76 76 LYS N N 15 119.335 0.000 . . . . . . . 530 LYS N . 27083 1 240 . 1 1 77 77 MET H H 1 7.394 0.013 . . . . . . . 531 MET HN . 27083 1 241 . 1 1 77 77 MET N N 15 116.786 0.193 . . . . . . . 531 MET N . 27083 1 242 . 1 1 78 78 ILE H H 1 7.938 0.017 . . . . . . . 532 ILE HN . 27083 1 243 . 1 1 78 78 ILE N N 15 119.965 0.042 . . . . . . . 532 ILE N . 27083 1 244 . 1 1 79 79 GLY H H 1 7.325 0.015 . . . . . . . 533 GLY HN . 27083 1 245 . 1 1 79 79 GLY N N 15 108.013 0.000 . . . . . . . 533 GLY N . 27083 1 246 . 1 1 80 80 LYS H H 1 7.618 0.015 . . . . . . . 534 LYS HN . 27083 1 247 . 1 1 80 80 LYS N N 15 117.190 0.000 . . . . . . . 534 LYS N . 27083 1 248 . 1 1 81 81 HIS H H 1 7.869 0.014 . . . . . . . 535 HIS HN . 27083 1 249 . 1 1 81 81 HIS C C 13 174.775 0.000 . . . . . . . 535 HIS C . 27083 1 250 . 1 1 81 81 HIS CA C 13 57.624 0.000 . . . . . . . 535 HIS CA . 27083 1 251 . 1 1 81 81 HIS CB C 13 33.427 0.000 . . . . . . . 535 HIS CB . 27083 1 252 . 1 1 81 81 HIS N N 15 119.897 0.000 . . . . . . . 535 HIS N . 27083 1 253 . 1 1 82 82 LYS H H 1 7.495 0.014 . . . . . . . 536 LYS HN . 27083 1 254 . 1 1 82 82 LYS C C 13 177.454 0.000 . . . . . . . 536 LYS C . 27083 1 255 . 1 1 82 82 LYS CA C 13 59.014 0.000 . . . . . . . 536 LYS CA . 27083 1 256 . 1 1 82 82 LYS CB C 13 32.136 0.000 . . . . . . . 536 LYS CB . 27083 1 257 . 1 1 82 82 LYS N N 15 128.020 0.000 . . . . . . . 536 LYS N . 27083 1 258 . 1 1 83 83 ASN H H 1 11.174 0.014 . . . . . . . 537 ASN HN . 27083 1 259 . 1 1 83 83 ASN C C 13 174.486 0.000 . . . . . . . 537 ASN C . 27083 1 260 . 1 1 83 83 ASN CA C 13 54.505 0.000 . . . . . . . 537 ASN CA . 27083 1 261 . 1 1 83 83 ASN CB C 13 39.971 0.000 . . . . . . . 537 ASN CB . 27083 1 262 . 1 1 83 83 ASN N N 15 118.245 0.000 . . . . . . . 537 ASN N . 27083 1 263 . 1 1 84 84 ILE H H 1 7.407 0.014 . . . . . . . 538 ILE HN . 27083 1 264 . 1 1 84 84 ILE CB C 13 40.163 0.000 . . . . . . . 538 ILE CB . 27083 1 265 . 1 1 84 84 ILE N N 15 112.162 0.000 . . . . . . . 538 ILE N . 27083 1 266 . 1 1 85 85 ILE H H 1 7.715 0.014 . . . . . . . 539 ILE HN . 27083 1 267 . 1 1 85 85 ILE N N 15 120.104 0.000 . . . . . . . 539 ILE N . 27083 1 268 . 1 1 86 86 ASN H H 1 8.339 0.014 . . . . . . . 540 ASN HN . 27083 1 269 . 1 1 86 86 ASN N N 15 122.767 0.000 . . . . . . . 540 ASN N . 27083 1 270 . 1 1 87 87 LEU H H 1 8.232 0.014 . . . . . . . 541 LEU HN . 27083 1 271 . 1 1 87 87 LEU C C 13 175.511 0.000 . . . . . . . 541 LEU C . 27083 1 272 . 1 1 87 87 LEU CA C 13 54.731 0.000 . . . . . . . 541 LEU CA . 27083 1 273 . 1 1 87 87 LEU CB C 13 42.044 0.000 . . . . . . . 541 LEU CB . 27083 1 274 . 1 1 87 87 LEU N N 15 121.689 0.000 . . . . . . . 541 LEU N . 27083 1 275 . 1 1 88 88 LEU H H 1 9.336 0.014 . . . . . . . 542 LEU HN . 27083 1 276 . 1 1 88 88 LEU CA C 13 53.988 0.000 . . . . . . . 542 LEU CA . 27083 1 277 . 1 1 88 88 LEU CB C 13 43.317 0.000 . . . . . . . 542 LEU CB . 27083 1 278 . 1 1 88 88 LEU N N 15 123.948 0.000 . . . . . . . 542 LEU N . 27083 1 279 . 1 1 89 89 GLY H H 1 7.897 0.015 . . . . . . . 543 GLY HN . 27083 1 280 . 1 1 89 89 GLY C C 13 169.159 0.000 . . . . . . . 543 GLY C . 27083 1 281 . 1 1 89 89 GLY N N 15 104.632 0.000 . . . . . . . 543 GLY N . 27083 1 282 . 1 1 90 90 ALA H H 1 8.645 0.015 . . . . . . . 544 ALA HN . 27083 1 283 . 1 1 90 90 ALA CA C 13 51.251 0.000 . . . . . . . 544 ALA CA . 27083 1 284 . 1 1 90 90 ALA CB C 13 22.718 0.000 . . . . . . . 544 ALA CB . 27083 1 285 . 1 1 90 90 ALA N N 15 121.198 0.000 . . . . . . . 544 ALA N . 27083 1 286 . 1 1 91 91 CYS H H 1 9.086 0.014 . . . . . . . 545 CYS HN . 27083 1 287 . 1 1 91 91 CYS CA C 13 56.622 0.000 . . . . . . . 545 CYS CA . 27083 1 288 . 1 1 91 91 CYS CB C 13 28.123 0.000 . . . . . . . 545 CYS CB . 27083 1 289 . 1 1 91 91 CYS N N 15 119.300 0.000 . . . . . . . 545 CYS N . 27083 1 290 . 1 1 92 92 THR H H 1 10.438 0.014 . . . . . . . 546 THR HN . 27083 1 291 . 1 1 92 92 THR CA C 13 61.703 0.000 . . . . . . . 546 THR CA . 27083 1 292 . 1 1 92 92 THR CB C 13 70.050 0.000 . . . . . . . 546 THR CB . 27083 1 293 . 1 1 92 92 THR N N 15 116.135 0.000 . . . . . . . 546 THR N . 27083 1 294 . 1 1 93 93 GLN H H 1 7.539 0.014 . . . . . . . 547 GLN HN . 27083 1 295 . 1 1 93 93 GLN CA C 13 53.715 0.000 . . . . . . . 547 GLN CA . 27083 1 296 . 1 1 93 93 GLN CB C 13 29.826 0.000 . . . . . . . 547 GLN CB . 27083 1 297 . 1 1 93 93 GLN N N 15 121.058 0.000 . . . . . . . 547 GLN N . 27083 1 298 . 1 1 95 95 GLY H H 1 7.298 0.016 . . . . . . . 549 GLY HN . 27083 1 299 . 1 1 95 95 GLY N N 15 106.769 0.000 . . . . . . . 549 GLY N . 27083 1 300 . 1 1 97 97 LEU H H 1 8.082 0.014 . . . . . . . 551 LEU HN . 27083 1 301 . 1 1 97 97 LEU N N 15 124.372 0.063 . . . . . . . 551 LEU N . 27083 1 302 . 1 1 98 98 TYR H H 1 8.370 0.020 . . . . . . . 552 TYR HN . 27083 1 303 . 1 1 98 98 TYR C C 13 174.979 0.000 . . . . . . . 552 TYR C . 27083 1 304 . 1 1 98 98 TYR CA C 13 52.199 0.000 . . . . . . . 552 TYR CA . 27083 1 305 . 1 1 98 98 TYR CB C 13 40.356 0.000 . . . . . . . 552 TYR CB . 27083 1 306 . 1 1 99 99 VAL H H 1 8.954 0.014 . . . . . . . 553 VAL HN . 27083 1 307 . 1 1 99 99 VAL CA C 13 62.537 0.000 . . . . . . . 553 VAL CA . 27083 1 308 . 1 1 99 99 VAL CB C 13 32.136 0.000 . . . . . . . 553 VAL CB . 27083 1 309 . 1 1 99 99 VAL N N 15 123.730 0.000 . . . . . . . 553 VAL N . 27083 1 310 . 1 1 100 100 LEU H H 1 8.668 0.014 . . . . . . . 554 LEU HN . 27083 1 311 . 1 1 100 100 LEU C C 13 175.654 0.000 . . . . . . . 554 LEU C . 27083 1 312 . 1 1 100 100 LEU CA C 13 54.993 0.000 . . . . . . . 554 LEU CA . 27083 1 313 . 1 1 100 100 LEU N N 15 127.211 0.000 . . . . . . . 554 LEU N . 27083 1 314 . 1 1 101 101 VAL H H 1 9.379 0.014 . . . . . . . 555 VAL HN . 27083 1 315 . 1 1 101 101 VAL CA C 13 57.577 0.000 . . . . . . . 555 VAL CA . 27083 1 316 . 1 1 101 101 VAL CB C 13 34.852 0.000 . . . . . . . 555 VAL CB . 27083 1 317 . 1 1 101 101 VAL N N 15 116.311 0.000 . . . . . . . 555 VAL N . 27083 1 318 . 1 1 102 102 GLU H H 1 7.135 0.014 . . . . . . . 556 GLU HN . 27083 1 319 . 1 1 102 102 GLU CA C 13 56.748 0.000 . . . . . . . 556 GLU CA . 27083 1 320 . 1 1 102 102 GLU CB C 13 30.937 0.000 . . . . . . . 556 GLU CB . 27083 1 321 . 1 1 102 102 GLU N N 15 117.225 0.000 . . . . . . . 556 GLU N . 27083 1 322 . 1 1 103 103 TYR H H 1 8.455 0.014 . . . . . . . 557 TYR HN . 27083 1 323 . 1 1 103 103 TYR CA C 13 56.780 0.000 . . . . . . . 557 TYR CA . 27083 1 324 . 1 1 103 103 TYR CB C 13 39.823 0.000 . . . . . . . 557 TYR CB . 27083 1 325 . 1 1 103 103 TYR N N 15 117.542 0.000 . . . . . . . 557 TYR N . 27083 1 326 . 1 1 104 104 ALA H H 1 9.533 0.014 . . . . . . . 558 ALA HN . 27083 1 327 . 1 1 104 104 ALA CA C 13 49.744 0.000 . . . . . . . 558 ALA CA . 27083 1 328 . 1 1 104 104 ALA CB C 13 19.316 0.000 . . . . . . . 558 ALA CB . 27083 1 329 . 1 1 104 104 ALA N N 15 133.469 0.000 . . . . . . . 558 ALA N . 27083 1 330 . 1 1 105 105 ALA C C 13 178.435 0.000 . . . . . . . 559 ALA C . 27083 1 331 . 1 1 105 105 ALA CA C 13 54.750 0.000 . . . . . . . 559 ALA CA . 27083 1 332 . 1 1 105 105 ALA CB C 13 19.425 0.000 . . . . . . . 559 ALA CB . 27083 1 333 . 1 1 105 105 ALA N N 15 124.996 0.000 . . . . . . . 559 ALA N . 27083 1 334 . 1 1 106 106 LYS H H 1 7.949 0.014 . . . . . . . 560 LYS HN . 27083 1 335 . 1 1 106 106 LYS CA C 13 56.780 0.000 . . . . . . . 560 LYS CA . 27083 1 336 . 1 1 106 106 LYS CB C 13 31.455 0.000 . . . . . . . 560 LYS CB . 27083 1 337 . 1 1 106 106 LYS N N 15 111.986 0.000 . . . . . . . 560 LYS N . 27083 1 338 . 1 1 107 107 GLY H H 1 6.952 0.015 . . . . . . . 561 GLY HN . 27083 1 339 . 1 1 107 107 GLY N N 15 103.440 0.000 . . . . . . . 561 GLY N . 27083 1 340 . 1 1 108 108 ASN H H 1 8.772 0.015 . . . . . . . 562 ASN HN . 27083 1 341 . 1 1 108 108 ASN N N 15 117.600 0.000 . . . . . . . 562 ASN N . 27083 1 342 . 1 1 110 110 ARG H H 1 7.128 0.014 . . . . . . . 564 ARG HN . 27083 1 343 . 1 1 110 110 ARG N N 15 118.983 0.000 . . . . . . . 564 ARG N . 27083 1 344 . 1 1 111 111 GLU H H 1 8.015 0.014 . . . . . . . 565 GLU HN . 27083 1 345 . 1 1 111 111 GLU N N 15 118.561 0.000 . . . . . . . 565 GLU N . 27083 1 346 . 1 1 115 115 ALA H H 1 7.579 0.015 . . . . . . . 569 ALA HN . 27083 1 347 . 1 1 115 115 ALA N N 15 118.963 0.000 . . . . . . . 569 ALA N . 27083 1 348 . 1 1 116 116 ARG H H 1 7.224 0.015 . . . . . . . 570 ARG HN . 27083 1 349 . 1 1 116 116 ARG N N 15 117.763 0.000 . . . . . . . 570 ARG N . 27083 1 350 . 1 1 117 117 ARG H H 1 7.018 0.011 . . . . . . . 571 ARG HN . 27083 1 351 . 1 1 117 117 ARG N N 15 120.504 0.000 . . . . . . . 571 ARG N . 27083 1 352 . 1 1 120 120 GLY H H 1 8.139 0.015 . . . . . . . 574 GLY HN . 27083 1 353 . 1 1 120 120 GLY N N 15 108.470 0.000 . . . . . . . 574 GLY N . 27083 1 354 . 1 1 121 121 LEU H H 1 8.167 0.014 . . . . . . . 575 LEU HN . 27083 1 355 . 1 1 121 121 LEU CA C 13 55.499 0.000 . . . . . . . 575 LEU CA . 27083 1 356 . 1 1 121 121 LEU N N 15 121.457 0.000 . . . . . . . 575 LEU N . 27083 1 357 . 1 1 122 122 ASP H H 1 8.267 0.013 . . . . . . . 576 ASP HN . 27083 1 358 . 1 1 122 122 ASP CA C 13 53.705 0.000 . . . . . . . 576 ASP CA . 27083 1 359 . 1 1 122 122 ASP N N 15 118.808 0.000 . . . . . . . 576 ASP N . 27083 1 360 . 1 1 123 123 TYR H H 1 7.818 0.013 . . . . . . . 577 TYR HN . 27083 1 361 . 1 1 123 123 TYR CA C 13 57.862 0.000 . . . . . . . 577 TYR CA . 27083 1 362 . 1 1 123 123 TYR N N 15 120.749 0.000 . . . . . . . 577 TYR N . 27083 1 363 . 1 1 124 124 SER H H 1 7.960 0.010 . . . . . . . 578 SER HN . 27083 1 364 . 1 1 124 124 SER N N 15 118.034 0.000 . . . . . . . 578 SER N . 27083 1 365 . 1 1 125 125 PHE H H 1 7.971 0.014 . . . . . . . 579 PHE HN . 27083 1 366 . 1 1 125 125 PHE N N 15 122.464 0.000 . . . . . . . 579 PHE N . 27083 1 367 . 1 1 126 126 ASP H H 1 8.179 0.017 . . . . . . . 580 ASP HN . 27083 1 368 . 1 1 126 126 ASP N N 15 121.662 0.000 . . . . . . . 580 ASP N . 27083 1 369 . 1 1 132 132 GLU H H 1 8.131 0.014 . . . . . . . 586 GLU HN . 27083 1 370 . 1 1 132 132 GLU C C 13 176.760 0.000 . . . . . . . 586 GLU C . 27083 1 371 . 1 1 132 132 GLU CA C 13 55.706 0.000 . . . . . . . 586 GLU CA . 27083 1 372 . 1 1 132 132 GLU CB C 13 30.493 0.000 . . . . . . . 586 GLU CB . 27083 1 373 . 1 1 132 132 GLU N N 15 120.952 0.000 . . . . . . . 586 GLU N . 27083 1 374 . 1 1 133 133 GLU H H 1 8.345 0.014 . . . . . . . 587 GLU HN . 27083 1 375 . 1 1 133 133 GLU C C 13 176.381 0.000 . . . . . . . 587 GLU C . 27083 1 376 . 1 1 133 133 GLU CA C 13 55.769 0.000 . . . . . . . 587 GLU CA . 27083 1 377 . 1 1 133 133 GLU CB C 13 29.382 0.000 . . . . . . . 587 GLU CB . 27083 1 378 . 1 1 133 133 GLU N N 15 121.866 0.000 . . . . . . . 587 GLU N . 27083 1 379 . 1 1 134 134 GLN H H 1 8.389 0.014 . . . . . . . 588 GLN HN . 27083 1 380 . 1 1 134 134 GLN C C 13 176.210 0.000 . . . . . . . 588 GLN C . 27083 1 381 . 1 1 134 134 GLN CA C 13 55.491 0.000 . . . . . . . 588 GLN CA . 27083 1 382 . 1 1 134 134 GLN CB C 13 28.659 0.000 . . . . . . . 588 GLN CB . 27083 1 383 . 1 1 134 134 GLN N N 15 122.113 0.000 . . . . . . . 588 GLN N . 27083 1 384 . 1 1 135 135 LEU H H 1 8.464 0.014 . . . . . . . 589 LEU HN . 27083 1 385 . 1 1 135 135 LEU N N 15 124.504 0.000 . . . . . . . 589 LEU N . 27083 1 386 . 1 1 136 136 THR H H 1 9.049 0.014 . . . . . . . 590 THR HN . 27083 1 387 . 1 1 136 136 THR C C 13 175.511 0.000 . . . . . . . 590 THR C . 27083 1 388 . 1 1 136 136 THR CA C 13 59.339 0.000 . . . . . . . 590 THR CA . 27083 1 389 . 1 1 136 136 THR CB C 13 72.551 0.000 . . . . . . . 590 THR CB . 27083 1 390 . 1 1 136 136 THR N N 15 113.147 0.000 . . . . . . . 590 THR N . 27083 1 391 . 1 1 137 137 PHE H H 1 9.446 0.014 . . . . . . . 591 PHE HN . 27083 1 392 . 1 1 137 137 PHE C C 13 177.276 0.000 . . . . . . . 591 PHE C . 27083 1 393 . 1 1 137 137 PHE CA C 13 62.536 0.000 . . . . . . . 591 PHE CA . 27083 1 394 . 1 1 137 137 PHE CB C 13 39.089 0.000 . . . . . . . 591 PHE CB . 27083 1 395 . 1 1 137 137 PHE N N 15 122.043 0.002 . . . . . . . 591 PHE N . 27083 1 396 . 1 1 138 138 LYS H H 1 8.153 0.014 . . . . . . . 592 LYS HN . 27083 1 397 . 1 1 138 138 LYS N N 15 117.499 0.000 . . . . . . . 592 LYS N . 27083 1 398 . 1 1 139 139 ASP H H 1 7.512 0.014 . . . . . . . 593 ASP HN . 27083 1 399 . 1 1 139 139 ASP N N 15 118.636 0.000 . . . . . . . 593 ASP N . 27083 1 400 . 1 1 140 140 LEU H H 1 7.445 0.013 . . . . . . . 594 LEU HN . 27083 1 401 . 1 1 140 140 LEU N N 15 119.494 0.025 . . . . . . . 594 LEU N . 27083 1 402 . 1 1 141 141 VAL H H 1 7.647 0.013 . . . . . . . 595 VAL HN . 27083 1 403 . 1 1 141 141 VAL N N 15 118.307 0.031 . . . . . . . 595 VAL N . 27083 1 404 . 1 1 142 142 SER H H 1 8.435 0.011 . . . . . . . 596 SER HN . 27083 1 405 . 1 1 142 142 SER N N 15 114.623 0.000 . . . . . . . 596 SER N . 27083 1 406 . 1 1 155 155 ALA H H 1 9.137 0.014 . . . . . . . 609 ALA HN . 27083 1 407 . 1 1 155 155 ALA C C 13 181.823 0.000 . . . . . . . 609 ALA C . 27083 1 408 . 1 1 155 155 ALA CA C 13 55.028 0.000 . . . . . . . 609 ALA CA . 27083 1 409 . 1 1 155 155 ALA CB C 13 15.731 0.000 . . . . . . . 609 ALA CB . 27083 1 410 . 1 1 155 155 ALA N N 15 122.288 0.000 . . . . . . . 609 ALA N . 27083 1 411 . 1 1 156 156 SER H H 1 7.901 0.010 . . . . . . . 610 SER HN . 27083 1 412 . 1 1 156 156 SER CA C 13 61.013 0.000 . . . . . . . 610 SER CA . 27083 1 413 . 1 1 156 156 SER CB C 13 61.888 0.000 . . . . . . . 610 SER CB . 27083 1 414 . 1 1 156 156 SER N N 15 117.964 0.000 . . . . . . . 610 SER N . 27083 1 415 . 1 1 158 158 LYS H H 1 7.905 0.014 . . . . . . . 612 LYS HN . 27083 1 416 . 1 1 158 158 LYS N N 15 113.428 0.000 . . . . . . . 612 LYS N . 27083 1 417 . 1 1 159 159 CYS H H 1 8.190 0.014 . . . . . . . 613 CYS HN . 27083 1 418 . 1 1 159 159 CYS N N 15 120.131 0.000 . . . . . . . 613 CYS N . 27083 1 419 . 1 1 160 160 ILE H H 1 8.305 0.015 . . . . . . . 614 ILE HN . 27083 1 420 . 1 1 160 160 ILE N N 15 130.522 0.127 . . . . . . . 614 ILE N . 27083 1 421 . 1 1 164 164 LEU H H 1 9.173 0.015 . . . . . . . 618 LEU HN . 27083 1 422 . 1 1 164 164 LEU C C 13 172.709 0.000 . . . . . . . 618 LEU C . 27083 1 423 . 1 1 164 164 LEU CA C 13 56.465 0.000 . . . . . . . 618 LEU CA . 27083 1 424 . 1 1 164 164 LEU CB C 13 39.958 0.000 . . . . . . . 618 LEU CB . 27083 1 425 . 1 1 164 164 LEU N N 15 126.121 0.000 . . . . . . . 618 LEU N . 27083 1 426 . 1 1 165 165 ALA H H 1 6.351 0.014 . . . . . . . 619 ALA HN . 27083 1 427 . 1 1 165 165 ALA C C 13 177.781 0.000 . . . . . . . 619 ALA C . 27083 1 428 . 1 1 165 165 ALA CA C 13 50.717 0.000 . . . . . . . 619 ALA CA . 27083 1 429 . 1 1 165 165 ALA CB C 13 20.403 0.000 . . . . . . . 619 ALA CB . 27083 1 430 . 1 1 165 165 ALA N N 15 123.519 0.000 . . . . . . . 619 ALA N . 27083 1 431 . 1 1 166 166 ALA H H 1 10.471 0.014 . . . . . . . 620 ALA HN . 27083 1 432 . 1 1 166 166 ALA C C 13 178.828 0.000 . . . . . . . 620 ALA C . 27083 1 433 . 1 1 166 166 ALA CA C 13 56.048 0.000 . . . . . . . 620 ALA CA . 27083 1 434 . 1 1 166 166 ALA CB C 13 14.754 0.000 . . . . . . . 620 ALA CB . 27083 1 435 . 1 1 166 166 ALA N N 15 127.780 0.000 . . . . . . . 620 ALA N . 27083 1 436 . 1 1 167 167 ARG H H 1 9.048 0.015 . . . . . . . 621 ARG HN . 27083 1 437 . 1 1 167 167 ARG N N 15 114.623 0.000 . . . . . . . 621 ARG N . 27083 1 438 . 1 1 168 168 ASN H H 1 7.672 0.014 . . . . . . . 622 ASN HN . 27083 1 439 . 1 1 168 168 ASN N N 15 115.183 0.000 . . . . . . . 622 ASN N . 27083 1 440 . 1 1 169 169 VAL H H 1 7.404 0.014 . . . . . . . 623 VAL HN . 27083 1 441 . 1 1 169 169 VAL N N 15 119.881 0.071 . . . . . . . 623 VAL N . 27083 1 442 . 1 1 170 170 LEU H H 1 7.942 0.015 . . . . . . . 624 LEU HN . 27083 1 443 . 1 1 170 170 LEU N N 15 123.492 0.016 . . . . . . . 624 LEU N . 27083 1 444 . 1 1 171 171 VAL H H 1 8.205 0.012 . . . . . . . 625 VAL HN . 27083 1 445 . 1 1 171 171 VAL N N 15 117.359 0.013 . . . . . . . 625 VAL N . 27083 1 446 . 1 1 172 172 THR H H 1 6.889 0.009 . . . . . . . 626 THR HN . 27083 1 447 . 1 1 172 172 THR N N 15 112.865 0.001 . . . . . . . 626 THR N . 27083 1 448 . 1 1 173 173 GLU H H 1 8.509 0.013 . . . . . . . 627 GLU HN . 27083 1 449 . 1 1 173 173 GLU N N 15 117.618 0.029 . . . . . . . 627 GLU N . 27083 1 450 . 1 1 174 174 ASP H H 1 7.832 0.014 . . . . . . . 628 ASP HN . 27083 1 451 . 1 1 174 174 ASP N N 15 114.448 0.000 . . . . . . . 628 ASP N . 27083 1 452 . 1 1 175 175 ASN H H 1 7.889 0.014 . . . . . . . 629 ASN HN . 27083 1 453 . 1 1 175 175 ASN CA C 13 53.823 0.000 . . . . . . . 629 ASN CA . 27083 1 454 . 1 1 175 175 ASN CB C 13 33.934 0.000 . . . . . . . 629 ASN CB . 27083 1 455 . 1 1 175 175 ASN N N 15 115.750 0.000 . . . . . . . 629 ASN N . 27083 1 456 . 1 1 176 176 VAL H H 1 7.509 0.014 . . . . . . . 630 VAL HN . 27083 1 457 . 1 1 176 176 VAL N N 15 119.757 0.000 . . . . . . . 630 VAL N . 27083 1 458 . 1 1 177 177 MET H H 1 7.582 0.015 . . . . . . . 631 MET HN . 27083 1 459 . 1 1 177 177 MET C C 13 175.691 0.000 . . . . . . . 631 MET C . 27083 1 460 . 1 1 177 177 MET CA C 13 58.235 0.000 . . . . . . . 631 MET CA . 27083 1 461 . 1 1 177 177 MET CB C 13 39.674 0.000 . . . . . . . 631 MET CB . 27083 1 462 . 1 1 177 177 MET N N 15 122.992 0.000 . . . . . . . 631 MET N . 27083 1 463 . 1 1 178 178 LYS H H 1 8.115 0.000 . . . . . . . 632 LYS HN . 27083 1 464 . 1 1 178 178 LYS N N 15 121.934 0.000 . . . . . . . 632 LYS N . 27083 1 465 . 1 1 179 179 ILE H H 1 8.642 0.014 . . . . . . . 633 ILE HN . 27083 1 466 . 1 1 179 179 ILE C C 13 173.462 0.000 . . . . . . . 633 ILE C . 27083 1 467 . 1 1 179 179 ILE CA C 13 63.510 0.000 . . . . . . . 633 ILE CA . 27083 1 468 . 1 1 179 179 ILE CB C 13 37.459 0.000 . . . . . . . 633 ILE CB . 27083 1 469 . 1 1 179 179 ILE N N 15 126.451 0.000 . . . . . . . 633 ILE N . 27083 1 470 . 1 1 180 180 ALA H H 1 8.779 0.014 . . . . . . . 634 ALA HN . 27083 1 471 . 1 1 180 180 ALA C C 13 176.391 0.000 . . . . . . . 634 ALA C . 27083 1 472 . 1 1 180 180 ALA CA C 13 49.477 0.000 . . . . . . . 634 ALA CA . 27083 1 473 . 1 1 180 180 ALA CB C 13 21.637 0.000 . . . . . . . 634 ALA CB . 27083 1 474 . 1 1 180 180 ALA N N 15 127.763 0.000 . . . . . . . 634 ALA N . 27083 1 475 . 1 1 181 181 ASP H H 1 7.641 0.014 . . . . . . . 635 ASP HN . 27083 1 476 . 1 1 181 181 ASP C C 13 173.593 0.000 . . . . . . . 635 ASP C . 27083 1 477 . 1 1 181 181 ASP CA C 13 55.642 0.000 . . . . . . . 635 ASP CA . 27083 1 478 . 1 1 181 181 ASP CB C 13 37.099 0.000 . . . . . . . 635 ASP CB . 27083 1 479 . 1 1 181 181 ASP N N 15 113.323 0.000 . . . . . . . 635 ASP N . 27083 1 480 . 1 1 182 182 PHE H H 1 6.104 0.012 . . . . . . . 636 PHE HN . 27083 1 481 . 1 1 182 182 PHE CA C 13 53.735 0.000 . . . . . . . 636 PHE CA . 27083 1 482 . 1 1 182 182 PHE CB C 13 39.823 0.000 . . . . . . . 636 PHE CB . 27083 1 483 . 1 1 182 182 PHE N N 15 110.721 0.000 . . . . . . . 636 PHE N . 27083 1 484 . 1 1 183 183 GLY H H 1 7.800 0.015 . . . . . . . 637 GLY HN . 27083 1 485 . 1 1 183 183 GLY C C 13 173.386 0.000 . . . . . . . 637 GLY C . 27083 1 486 . 1 1 183 183 GLY CA C 13 45.977 0.000 . . . . . . . 637 GLY CA . 27083 1 487 . 1 1 183 183 GLY N N 15 107.052 0.000 . . . . . . . 637 GLY N . 27083 1 488 . 1 1 184 184 LEU H H 1 7.537 0.015 . . . . . . . 638 LEU HN . 27083 1 489 . 1 1 184 184 LEU CA C 13 54.239 0.000 . . . . . . . 638 LEU CA . 27083 1 490 . 1 1 184 184 LEU CB C 13 41.572 0.000 . . . . . . . 638 LEU CB . 27083 1 491 . 1 1 184 184 LEU N N 15 120.113 0.000 . . . . . . . 638 LEU N . 27083 1 492 . 1 1 185 185 ALA H H 1 8.316 0.014 . . . . . . . 639 ALA HN . 27083 1 493 . 1 1 185 185 ALA CA C 13 51.977 0.000 . . . . . . . 639 ALA CA . 27083 1 494 . 1 1 185 185 ALA CB C 13 17.537 0.000 . . . . . . . 639 ALA CB . 27083 1 495 . 1 1 185 185 ALA N N 15 126.015 0.000 . . . . . . . 639 ALA N . 27083 1 496 . 1 1 186 186 ARG H H 1 7.935 0.014 . . . . . . . 640 ARG HN . 27083 1 497 . 1 1 186 186 ARG C C 13 175.824 0.000 . . . . . . . 640 ARG C . 27083 1 498 . 1 1 186 186 ARG CB C 13 30.271 0.000 . . . . . . . 640 ARG CB . 27083 1 499 . 1 1 186 186 ARG N N 15 120.460 0.000 . . . . . . . 640 ARG N . 27083 1 500 . 1 1 191 191 LEU H H 1 8.059 0.014 . . . . . . . 645 LEU HN . 27083 1 501 . 1 1 191 191 LEU N N 15 121.339 0.000 . . . . . . . 645 LEU N . 27083 1 502 . 1 1 192 192 ASP H H 1 8.246 0.014 . . . . . . . 646 ASP HN . 27083 1 503 . 1 1 192 192 ASP N N 15 121.083 0.000 . . . . . . . 646 ASP N . 27083 1 504 . 1 1 193 193 TYR H H 1 7.987 0.014 . . . . . . . 647 TYR HN . 27083 1 505 . 1 1 193 193 TYR N N 15 121.667 0.000 . . . . . . . 647 TYR N . 27083 1 506 . 1 1 194 194 TYR H H 1 8.005 0.014 . . . . . . . 648 TYR HN . 27083 1 507 . 1 1 194 194 TYR N N 15 122.541 0.000 . . . . . . . 648 TYR N . 27083 1 508 . 1 1 206 206 TRP H H 1 8.412 0.014 . . . . . . . 660 TRP HN . 27083 1 509 . 1 1 206 206 TRP N N 15 121.357 0.000 . . . . . . . 660 TRP N . 27083 1 510 . 1 1 207 207 MET H H 1 7.326 0.014 . . . . . . . 661 MET HN . 27083 1 511 . 1 1 207 207 MET N N 15 121.163 0.000 . . . . . . . 661 MET N . 27083 1 512 . 1 1 208 208 ALA H H 1 8.125 0.014 . . . . . . . 662 ALA HN . 27083 1 513 . 1 1 208 208 ALA N N 15 125.031 0.000 . . . . . . . 662 ALA N . 27083 1 514 . 1 1 210 210 GLU H H 1 9.284 0.014 . . . . . . . 664 GLU HN . 27083 1 515 . 1 1 210 210 GLU C C 13 177.814 0.000 . . . . . . . 664 GLU C . 27083 1 516 . 1 1 210 210 GLU CA C 13 58.226 0.000 . . . . . . . 664 GLU CA . 27083 1 517 . 1 1 210 210 GLU CB C 13 25.200 0.000 . . . . . . . 664 GLU CB . 27083 1 518 . 1 1 210 210 GLU N N 15 115.045 0.000 . . . . . . . 664 GLU N . 27083 1 519 . 1 1 211 211 ALA H H 1 6.864 0.000 . . . . . . . 665 ALA HN . 27083 1 520 . 1 1 211 211 ALA C C 13 178.828 0.000 . . . . . . . 665 ALA C . 27083 1 521 . 1 1 211 211 ALA CA C 13 54.240 0.000 . . . . . . . 665 ALA CA . 27083 1 522 . 1 1 211 211 ALA CB C 13 17.035 0.000 . . . . . . . 665 ALA CB . 27083 1 523 . 1 1 211 211 ALA N N 15 126.367 0.000 . . . . . . . 665 ALA N . 27083 1 524 . 1 1 212 212 LEU H H 1 7.260 0.014 . . . . . . . 666 LEU HN . 27083 1 525 . 1 1 212 212 LEU C C 13 178.143 0.000 . . . . . . . 666 LEU C . 27083 1 526 . 1 1 212 212 LEU CA C 13 56.964 0.000 . . . . . . . 666 LEU CA . 27083 1 527 . 1 1 212 212 LEU CB C 13 40.968 0.000 . . . . . . . 666 LEU CB . 27083 1 528 . 1 1 212 212 LEU N N 15 118.890 0.000 . . . . . . . 666 LEU N . 27083 1 529 . 1 1 213 213 PHE H H 1 8.250 0.014 . . . . . . . 667 PHE HN . 27083 1 530 . 1 1 213 213 PHE CB C 13 38.002 0.000 . . . . . . . 667 PHE CB . 27083 1 531 . 1 1 213 213 PHE N N 15 114.518 0.000 . . . . . . . 667 PHE N . 27083 1 532 . 1 1 214 214 ASP H H 1 7.296 0.014 . . . . . . . 668 ASP HN . 27083 1 533 . 1 1 214 214 ASP C C 13 175.523 0.000 . . . . . . . 668 ASP C . 27083 1 534 . 1 1 214 214 ASP CA C 13 54.147 0.000 . . . . . . . 668 ASP CA . 27083 1 535 . 1 1 214 214 ASP N N 15 116.085 0.000 . . . . . . . 668 ASP N . 27083 1 536 . 1 1 215 215 ARG H H 1 7.224 0.014 . . . . . . . 669 ARG HN . 27083 1 537 . 1 1 215 215 ARG CA C 13 56.140 0.000 . . . . . . . 669 ARG CA . 27083 1 538 . 1 1 215 215 ARG CB C 13 25.558 0.000 . . . . . . . 669 ARG CB . 27083 1 539 . 1 1 215 215 ARG N N 15 114.741 0.000 . . . . . . . 669 ARG N . 27083 1 540 . 1 1 216 216 VAL H H 1 7.305 0.014 . . . . . . . 670 VAL HN . 27083 1 541 . 1 1 216 216 VAL CA C 13 61.235 0.000 . . . . . . . 670 VAL CA . 27083 1 542 . 1 1 216 216 VAL CB C 13 32.187 0.000 . . . . . . . 670 VAL CB . 27083 1 543 . 1 1 216 216 VAL N N 15 119.700 0.000 . . . . . . . 670 VAL N . 27083 1 544 . 1 1 217 217 TYR H H 1 7.938 0.010 . . . . . . . 671 TYR HN . 27083 1 545 . 1 1 217 217 TYR N N 15 123.501 0.019 . . . . . . . 671 TYR N . 27083 1 546 . 1 1 218 218 THR H H 1 9.418 0.012 . . . . . . . 672 THR HN . 27083 1 547 . 1 1 218 218 THR N N 15 113.780 0.000 . . . . . . . 672 THR N . 27083 1 548 . 1 1 222 222 ASP H H 1 7.728 0.015 . . . . . . . 676 ASP HN . 27083 1 549 . 1 1 222 222 ASP C C 13 178.992 0.000 . . . . . . . 676 ASP C . 27083 1 550 . 1 1 222 222 ASP CA C 13 57.670 0.000 . . . . . . . 676 ASP CA . 27083 1 551 . 1 1 222 222 ASP CB C 13 39.849 0.000 . . . . . . . 676 ASP CB . 27083 1 552 . 1 1 222 222 ASP N N 15 125.664 0.000 . . . . . . . 676 ASP N . 27083 1 553 . 1 1 223 223 VAL H H 1 7.678 0.014 . . . . . . . 677 VAL HN . 27083 1 554 . 1 1 223 223 VAL CA C 13 67.265 0.000 . . . . . . . 677 VAL CA . 27083 1 555 . 1 1 223 223 VAL CB C 13 30.289 0.000 . . . . . . . 677 VAL CB . 27083 1 556 . 1 1 223 223 VAL N N 15 122.992 0.000 . . . . . . . 677 VAL N . 27083 1 557 . 1 1 224 224 TRP H H 1 7.292 0.014 . . . . . . . 678 TRP HN . 27083 1 558 . 1 1 224 224 TRP CA C 13 61.517 0.000 . . . . . . . 678 TRP CA . 27083 1 559 . 1 1 224 224 TRP CB C 13 27.605 0.000 . . . . . . . 678 TRP CB . 27083 1 560 . 1 1 224 224 TRP N N 15 121.504 0.000 . . . . . . . 678 TRP N . 27083 1 561 . 1 1 225 225 SER H H 1 8.404 0.011 . . . . . . . 679 SER HN . 27083 1 562 . 1 1 225 225 SER N N 15 116.002 0.028 . . . . . . . 679 SER N . 27083 1 563 . 1 1 226 226 PHE H H 1 9.240 0.014 . . . . . . . 680 PHE HN . 27083 1 564 . 1 1 226 226 PHE N N 15 122.921 0.000 . . . . . . . 680 PHE N . 27083 1 565 . 1 1 227 227 GLY H H 1 8.434 0.001 . . . . . . . 681 GLY HN . 27083 1 566 . 1 1 227 227 GLY N N 15 107.731 0.000 . . . . . . . 681 GLY N . 27083 1 567 . 1 1 236 236 LEU H H 1 8.105 0.014 . . . . . . . 690 LEU HN . 27083 1 568 . 1 1 236 236 LEU N N 15 121.607 0.000 . . . . . . . 690 LEU N . 27083 1 569 . 1 1 237 237 GLY H H 1 9.268 0.015 . . . . . . . 691 GLY HN . 27083 1 570 . 1 1 237 237 GLY N N 15 105.376 0.000 . . . . . . . 691 GLY N . 27083 1 571 . 1 1 238 238 GLY H H 1 7.849 0.012 . . . . . . . 692 GLY HN . 27083 1 572 . 1 1 238 238 GLY N N 15 109.983 0.000 . . . . . . . 692 GLY N . 27083 1 573 . 1 1 239 239 SER H H 1 8.509 0.015 . . . . . . . 693 SER HN . 27083 1 574 . 1 1 239 239 SER N N 15 117.952 0.000 . . . . . . . 693 SER N . 27083 1 575 . 1 1 241 241 TYR H H 1 7.026 0.014 . . . . . . . 695 TYR HN . 27083 1 576 . 1 1 241 241 TYR N N 15 115.538 0.000 . . . . . . . 695 TYR N . 27083 1 577 . 1 1 246 246 VAL H H 1 8.565 0.014 . . . . . . . 700 VAL HN . 27083 1 578 . 1 1 246 246 VAL C C 13 176.573 0.000 . . . . . . . 700 VAL C . 27083 1 579 . 1 1 246 246 VAL CA C 13 66.236 0.000 . . . . . . . 700 VAL CA . 27083 1 580 . 1 1 246 246 VAL CB C 13 30.641 0.000 . . . . . . . 700 VAL CB . 27083 1 581 . 1 1 246 246 VAL N N 15 122.710 0.000 . . . . . . . 700 VAL N . 27083 1 582 . 1 1 247 247 GLU H H 1 9.159 0.014 . . . . . . . 701 GLU HN . 27083 1 583 . 1 1 247 247 GLU C C 13 178.656 0.000 . . . . . . . 701 GLU C . 27083 1 584 . 1 1 247 247 GLU CA C 13 59.276 0.000 . . . . . . . 701 GLU CA . 27083 1 585 . 1 1 247 247 GLU CB C 13 27.457 0.000 . . . . . . . 701 GLU CB . 27083 1 586 . 1 1 247 247 GLU N N 15 117.366 0.000 . . . . . . . 701 GLU N . 27083 1 587 . 1 1 248 248 GLU H H 1 7.205 0.014 . . . . . . . 702 GLU HN . 27083 1 588 . 1 1 248 248 GLU C C 13 177.296 0.000 . . . . . . . 702 GLU C . 27083 1 589 . 1 1 248 248 GLU CA C 13 56.432 0.000 . . . . . . . 702 GLU CA . 27083 1 590 . 1 1 248 248 GLU CB C 13 29.308 0.000 . . . . . . . 702 GLU CB . 27083 1 591 . 1 1 248 248 GLU N N 15 117.707 0.000 . . . . . . . 702 GLU N . 27083 1 592 . 1 1 249 249 LEU H H 1 7.557 0.014 . . . . . . . 703 LEU HN . 27083 1 593 . 1 1 249 249 LEU C C 13 177.273 0.000 . . . . . . . 703 LEU C . 27083 1 594 . 1 1 249 249 LEU CA C 13 57.759 0.000 . . . . . . . 703 LEU CA . 27083 1 595 . 1 1 249 249 LEU CB C 13 40.489 0.000 . . . . . . . 703 LEU CB . 27083 1 596 . 1 1 249 249 LEU N N 15 121.237 0.000 . . . . . . . 703 LEU N . 27083 1 597 . 1 1 250 250 PHE H H 1 7.894 0.012 . . . . . . . 704 PHE HN . 27083 1 598 . 1 1 250 250 PHE N N 15 115.545 0.004 . . . . . . . 704 PHE N . 27083 1 599 . 1 1 251 251 LYS H H 1 7.372 0.015 . . . . . . . 705 LYS HN . 27083 1 600 . 1 1 251 251 LYS CA C 13 58.995 0.001 . . . . . . . 705 LYS CA . 27083 1 601 . 1 1 251 251 LYS N N 15 119.487 0.000 . . . . . . . 705 LYS N . 27083 1 602 . 1 1 252 252 LEU H H 1 7.862 0.000 . . . . . . . 706 LEU HN . 27083 1 603 . 1 1 252 252 LEU C C 13 180.284 0.000 . . . . . . . 706 LEU C . 27083 1 604 . 1 1 252 252 LEU CA C 13 57.507 0.000 . . . . . . . 706 LEU CA . 27083 1 605 . 1 1 252 252 LEU CB C 13 39.897 0.000 . . . . . . . 706 LEU CB . 27083 1 606 . 1 1 252 252 LEU N N 15 119.344 0.000 . . . . . . . 706 LEU N . 27083 1 607 . 1 1 253 253 LEU H H 1 8.653 0.014 . . . . . . . 707 LEU HN . 27083 1 608 . 1 1 253 253 LEU CA C 13 57.475 0.000 . . . . . . . 707 LEU CA . 27083 1 609 . 1 1 253 253 LEU CB C 13 41.538 0.000 . . . . . . . 707 LEU CB . 27083 1 610 . 1 1 253 253 LEU N N 15 118.913 0.000 . . . . . . . 707 LEU N . 27083 1 611 . 1 1 254 254 LYS H H 1 7.913 0.014 . . . . . . . 708 LYS HN . 27083 1 612 . 1 1 254 254 LYS CA C 13 58.991 0.000 . . . . . . . 708 LYS CA . 27083 1 613 . 1 1 254 254 LYS CB C 13 31.085 0.000 . . . . . . . 708 LYS CB . 27083 1 614 . 1 1 254 254 LYS N N 15 121.656 0.000 . . . . . . . 708 LYS N . 27083 1 615 . 1 1 255 255 GLU C C 13 176.748 0.000 . . . . . . . 709 GLU C . 27083 1 616 . 1 1 255 255 GLU CA C 13 56.238 0.000 . . . . . . . 709 GLU CA . 27083 1 617 . 1 1 255 255 GLU CB C 13 28.642 0.000 . . . . . . . 709 GLU CB . 27083 1 618 . 1 1 255 255 GLU N N 15 117.262 0.000 . . . . . . . 709 GLU N . 27083 1 619 . 1 1 256 256 GLY H H 1 7.559 0.015 . . . . . . . 710 GLY HN . 27083 1 620 . 1 1 256 256 GLY CA C 13 44.737 0.000 . . . . . . . 710 GLY CA . 27083 1 621 . 1 1 256 256 GLY N N 15 105.564 0.000 . . . . . . . 710 GLY N . 27083 1 622 . 1 1 257 257 HIS H H 1 8.088 0.015 . . . . . . . 711 HIS HN . 27083 1 623 . 1 1 257 257 HIS C C 13 175.333 0.000 . . . . . . . 711 HIS C . 27083 1 624 . 1 1 257 257 HIS CA C 13 57.734 0.000 . . . . . . . 711 HIS CA . 27083 1 625 . 1 1 257 257 HIS N N 15 122.499 0.000 . . . . . . . 711 HIS N . 27083 1 626 . 1 1 258 258 ARG H H 1 7.436 0.014 . . . . . . . 712 ARG HN . 27083 1 627 . 1 1 258 258 ARG CA C 13 51.737 0.000 . . . . . . . 712 ARG CA . 27083 1 628 . 1 1 258 258 ARG CB C 13 33.222 0.000 . . . . . . . 712 ARG CB . 27083 1 629 . 1 1 258 258 ARG N N 15 123.203 0.000 . . . . . . . 712 ARG N . 27083 1 630 . 1 1 259 259 MET H H 1 7.245 0.014 . . . . . . . 713 MET HN . 27083 1 631 . 1 1 259 259 MET N N 15 118.280 0.000 . . . . . . . 713 MET N . 27083 1 632 . 1 1 260 260 ASP H H 1 8.432 0.000 . . . . . . . 714 ASP HN . 27083 1 633 . 1 1 260 260 ASP N N 15 120.638 0.000 . . . . . . . 714 ASP N . 27083 1 634 . 1 1 261 261 LYS H H 1 8.045 0.014 . . . . . . . 715 LYS HN . 27083 1 635 . 1 1 261 261 LYS N N 15 122.499 0.000 . . . . . . . 715 LYS N . 27083 1 636 . 1 1 264 264 ASN H H 1 8.278 0.015 . . . . . . . 718 ASN HN . 27083 1 637 . 1 1 264 264 ASN N N 15 113.112 0.000 . . . . . . . 718 ASN N . 27083 1 638 . 1 1 265 265 CYS H H 1 7.304 0.014 . . . . . . . 719 CYS HN . 27083 1 639 . 1 1 265 265 CYS N N 15 115.221 0.000 . . . . . . . 719 CYS N . 27083 1 640 . 1 1 266 266 THR H H 1 6.395 0.014 . . . . . . . 720 THR HN . 27083 1 641 . 1 1 266 266 THR N N 15 115.186 0.000 . . . . . . . 720 THR N . 27083 1 642 . 1 1 268 268 ASP H H 1 8.593 0.014 . . . . . . . 722 ASP HN . 27083 1 643 . 1 1 268 268 ASP C C 13 179.351 0.000 . . . . . . . 722 ASP C . 27083 1 644 . 1 1 268 268 ASP CA C 13 56.928 0.000 . . . . . . . 722 ASP CA . 27083 1 645 . 1 1 268 268 ASP N N 15 116.730 0.000 . . . . . . . 722 ASP N . 27083 1 646 . 1 1 269 269 LEU H H 1 7.113 0.014 . . . . . . . 723 LEU HN . 27083 1 647 . 1 1 269 269 LEU CB C 13 42.044 0.000 . . . . . . . 723 LEU CB . 27083 1 648 . 1 1 269 269 LEU N N 15 119.757 0.000 . . . . . . . 723 LEU N . 27083 1 649 . 1 1 270 270 TYR H H 1 8.003 0.014 . . . . . . . 724 TYR HN . 27083 1 650 . 1 1 270 270 TYR CA C 13 59.391 0.074 . . . . . . . 724 TYR CA . 27083 1 651 . 1 1 270 270 TYR CB C 13 37.444 0.000 . . . . . . . 724 TYR CB . 27083 1 652 . 1 1 270 270 TYR N N 15 121.178 0.002 . . . . . . . 724 TYR N . 27083 1 653 . 1 1 271 271 MET H H 1 8.155 0.014 . . . . . . . 725 MET HN . 27083 1 654 . 1 1 271 271 MET CA C 13 57.222 0.000 . . . . . . . 725 MET CA . 27083 1 655 . 1 1 271 271 MET CB C 13 30.937 0.000 . . . . . . . 725 MET CB . 27083 1 656 . 1 1 271 271 MET N N 15 117.386 0.048 . . . . . . . 725 MET N . 27083 1 657 . 1 1 272 272 ILE H H 1 6.893 0.014 . . . . . . . 726 ILE HN . 27083 1 658 . 1 1 272 272 ILE CA C 13 64.994 0.000 . . . . . . . 726 ILE CA . 27083 1 659 . 1 1 272 272 ILE CB C 13 36.935 0.000 . . . . . . . 726 ILE CB . 27083 1 660 . 1 1 272 272 ILE N N 15 119.540 0.000 . . . . . . . 726 ILE N . 27083 1 661 . 1 1 274 274 ARG H H 1 7.777 0.016 . . . . . . . 728 ARG HN . 27083 1 662 . 1 1 274 274 ARG N N 15 112.597 0.039 . . . . . . . 728 ARG N . 27083 1 663 . 1 1 275 275 GLU H H 1 7.729 0.014 . . . . . . . 729 GLU HN . 27083 1 664 . 1 1 275 275 GLU N N 15 121.704 0.033 . . . . . . . 729 GLU N . 27083 1 665 . 1 1 276 276 CYS H H 1 7.307 0.016 . . . . . . . 730 CYS HN . 27083 1 666 . 1 1 276 276 CYS N N 15 117.122 0.011 . . . . . . . 730 CYS N . 27083 1 667 . 1 1 277 277 TRP H H 1 6.615 0.013 . . . . . . . 731 TRP HN . 27083 1 668 . 1 1 277 277 TRP N N 15 112.018 0.005 . . . . . . . 731 TRP N . 27083 1 669 . 1 1 282 282 SER H H 1 8.032 0.011 . . . . . . . 736 SER HN . 27083 1 670 . 1 1 282 282 SER N N 15 108.541 0.000 . . . . . . . 736 SER N . 27083 1 671 . 1 1 283 283 GLN H H 1 7.691 0.015 . . . . . . . 737 GLN HN . 27083 1 672 . 1 1 283 283 GLN N N 15 119.730 0.021 . . . . . . . 737 GLN N . 27083 1 673 . 1 1 284 284 ARG H H 1 7.040 0.014 . . . . . . . 738 ARG HN . 27083 1 674 . 1 1 284 284 ARG N N 15 120.355 0.000 . . . . . . . 738 ARG N . 27083 1 675 . 1 1 286 286 THR H H 1 7.451 0.014 . . . . . . . 740 THR HN . 27083 1 676 . 1 1 286 286 THR C C 13 176.894 0.000 . . . . . . . 740 THR C . 27083 1 677 . 1 1 286 286 THR CA C 13 59.465 0.000 . . . . . . . 740 THR CA . 27083 1 678 . 1 1 286 286 THR CB C 13 70.848 0.000 . . . . . . . 740 THR CB . 27083 1 679 . 1 1 286 286 THR N N 15 106.748 0.000 . . . . . . . 740 THR N . 27083 1 680 . 1 1 287 287 PHE H H 1 8.516 0.014 . . . . . . . 741 PHE HN . 27083 1 681 . 1 1 287 287 PHE C C 13 177.273 0.000 . . . . . . . 741 PHE C . 27083 1 682 . 1 1 287 287 PHE CA C 13 63.699 0.000 . . . . . . . 741 PHE CA . 27083 1 683 . 1 1 287 287 PHE CB C 13 36.787 0.000 . . . . . . . 741 PHE CB . 27083 1 684 . 1 1 287 287 PHE N N 15 117.786 0.000 . . . . . . . 741 PHE N . 27083 1 685 . 1 1 288 288 LYS H H 1 8.084 0.014 . . . . . . . 742 LYS HN . 27083 1 686 . 1 1 288 288 LYS C C 13 178.678 0.000 . . . . . . . 742 LYS C . 27083 1 687 . 1 1 288 288 LYS CA C 13 59.497 0.000 . . . . . . . 742 LYS CA . 27083 1 688 . 1 1 288 288 LYS CB C 13 31.751 0.000 . . . . . . . 742 LYS CB . 27083 1 689 . 1 1 288 288 LYS N N 15 119.242 0.000 . . . . . . . 742 LYS N . 27083 1 690 . 1 1 289 289 GLN H H 1 7.387 0.012 . . . . . . . 743 GLN HN . 27083 1 691 . 1 1 289 289 GLN N N 15 119.621 0.016 . . . . . . . 743 GLN N . 27083 1 692 . 1 1 290 290 LEU H H 1 8.237 0.011 . . . . . . . 744 LEU HN . 27083 1 693 . 1 1 290 290 LEU N N 15 120.495 0.059 . . . . . . . 744 LEU N . 27083 1 694 . 1 1 291 291 VAL H H 1 8.209 0.018 . . . . . . . 745 VAL HN . 27083 1 695 . 1 1 291 291 VAL N N 15 119.024 0.147 . . . . . . . 745 VAL N . 27083 1 696 . 1 1 292 292 GLU H H 1 7.200 0.012 . . . . . . . 746 GLU HN . 27083 1 697 . 1 1 292 292 GLU N N 15 118.866 0.108 . . . . . . . 746 GLU N . 27083 1 698 . 1 1 293 293 ASP H H 1 8.961 0.014 . . . . . . . 747 ASP HN . 27083 1 699 . 1 1 293 293 ASP N N 15 121.691 0.000 . . . . . . . 747 ASP N . 27083 1 700 . 1 1 294 294 LEU H H 1 8.805 0.015 . . . . . . . 748 LEU HN . 27083 1 701 . 1 1 294 294 LEU N N 15 120.634 0.003 . . . . . . . 748 LEU N . 27083 1 702 . 1 1 295 295 ASP H H 1 8.653 0.013 . . . . . . . 749 ASP HN . 27083 1 703 . 1 1 295 295 ASP N N 15 121.557 0.018 . . . . . . . 749 ASP N . 27083 1 704 . 1 1 296 296 ARG H H 1 7.693 0.013 . . . . . . . 750 ARG HN . 27083 1 705 . 1 1 296 296 ARG N N 15 119.690 0.019 . . . . . . . 750 ARG N . 27083 1 706 . 1 1 297 297 VAL H H 1 7.575 0.014 . . . . . . . 751 VAL HN . 27083 1 707 . 1 1 297 297 VAL C C 13 179.080 0.000 . . . . . . . 751 VAL C . 27083 1 708 . 1 1 297 297 VAL CA C 13 65.752 0.000 . . . . . . . 751 VAL CA . 27083 1 709 . 1 1 297 297 VAL CB C 13 30.459 0.000 . . . . . . . 751 VAL CB . 27083 1 710 . 1 1 297 297 VAL N N 15 118.680 0.000 . . . . . . . 751 VAL N . 27083 1 711 . 1 1 298 298 LEU H H 1 8.375 0.014 . . . . . . . 752 LEU HN . 27083 1 712 . 1 1 298 298 LEU C C 13 178.992 0.000 . . . . . . . 752 LEU C . 27083 1 713 . 1 1 298 298 LEU CB C 13 40.935 0.000 . . . . . . . 752 LEU CB . 27083 1 714 . 1 1 298 298 LEU N N 15 122.324 0.000 . . . . . . . 752 LEU N . 27083 1 715 . 1 1 299 299 THR H H 1 8.180 0.014 . . . . . . . 753 THR HN . 27083 1 716 . 1 1 299 299 THR C C 13 176.396 0.000 . . . . . . . 753 THR C . 27083 1 717 . 1 1 299 299 THR CB C 13 68.701 0.000 . . . . . . . 753 THR CB . 27083 1 718 . 1 1 299 299 THR N N 15 113.861 0.000 . . . . . . . 753 THR N . 27083 1 719 . 1 1 300 300 VAL C C 13 177.586 0.000 . . . . . . . 754 VAL C . 27083 1 720 . 1 1 300 300 VAL CA C 13 63.730 0.000 . . . . . . . 754 VAL CA . 27083 1 721 . 1 1 300 300 VAL CB C 13 31.085 0.000 . . . . . . . 754 VAL CB . 27083 1 722 . 1 1 300 300 VAL N N 15 119.979 0.000 . . . . . . . 754 VAL N . 27083 1 723 . 1 1 301 301 THR H H 1 7.964 0.014 . . . . . . . 755 THR HN . 27083 1 724 . 1 1 301 301 THR C C 13 175.327 0.000 . . . . . . . 755 THR C . 27083 1 725 . 1 1 301 301 THR CB C 13 68.747 0.000 . . . . . . . 755 THR CB . 27083 1 726 . 1 1 301 301 THR N N 15 116.417 0.000 . . . . . . . 755 THR N . 27083 1 727 . 1 1 302 302 SER H H 1 8.450 0.004 . . . . . . . 756 SER HN . 27083 1 728 . 1 1 302 302 SER N N 15 115.779 0.039 . . . . . . . 756 SER N . 27083 1 729 . 1 1 303 303 THR H H 1 7.932 0.014 . . . . . . . 757 THR HN . 27083 1 730 . 1 1 303 303 THR N N 15 114.438 0.088 . . . . . . . 757 THR N . 27083 1 731 . 1 1 304 304 ASP H H 1 7.991 0.016 . . . . . . . 758 ASP HN . 27083 1 732 . 1 1 304 304 ASP N N 15 121.550 0.000 . . . . . . . 758 ASP N . 27083 1 733 . 1 1 305 305 GLU H H 1 7.992 0.011 . . . . . . . 759 GLU HN . 27083 1 734 . 1 1 305 305 GLU N N 15 119.831 0.000 . . . . . . . 759 GLU N . 27083 1 735 . 1 1 306 306 TYR H H 1 7.789 0.014 . . . . . . . 760 TYR HN . 27083 1 736 . 1 1 306 306 TYR N N 15 120.888 0.000 . . . . . . . 760 TYR N . 27083 1 737 . 1 1 307 307 LEU H H 1 7.436 0.013 . . . . . . . 761 LEU HN . 27083 1 738 . 1 1 307 307 LEU N N 15 122.816 0.000 . . . . . . . 761 LEU N . 27083 1 739 . 1 1 308 308 ASP H H 1 8.221 0.014 . . . . . . . 762 ASP HN . 27083 1 740 . 1 1 308 308 ASP N N 15 122.148 0.000 . . . . . . . 762 ASP N . 27083 1 741 . 1 1 309 309 LEU H H 1 8.321 0.002 . . . . . . . 763 LEU HN . 27083 1 742 . 1 1 309 309 LEU CA C 13 54.231 0.000 . . . . . . . 763 LEU CA . 27083 1 743 . 1 1 309 309 LEU N N 15 122.710 0.000 . . . . . . . 763 LEU N . 27083 1 744 . 1 1 310 310 SER H H 1 8.609 0.014 . . . . . . . 764 SER HN . 27083 1 745 . 1 1 310 310 SER N N 15 116.381 0.000 . . . . . . . 764 SER N . 27083 1 746 . 1 1 311 311 ALA H H 1 8.162 0.014 . . . . . . . 765 ALA HN . 27083 1 747 . 1 1 311 311 ALA N N 15 127.105 0.000 . . . . . . . 765 ALA N . 27083 1 stop_ save_