data_19150 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19150 _Entry.Title ; 1H, 15N, and 13C Chemical Shift Assignments of the Light-activated State of a Cyanobacterial GAF Domain (NpF2164-GAF3) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-04-08 _Entry.Accession_date 2013-04-08 _Entry.Last_release_date 2013-08-15 _Entry.Original_release_date 2013-08-15 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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.Entry_ID 1 Sunghyuk Lim . . . 19150 2 Nathan Rockwell . C. . 19150 3 Shelley Martin . S. . 19150 4 J. Lagarias . C. . 19150 5 James Ames . B. . 19150 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19150 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 509 19150 '15N chemical shifts' 179 19150 '1H chemical shifts' 356 19150 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 . . 2013-08-15 2013-04-08 original author . 19150 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19150 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23749453 _Citation.Full_citation . _Citation.Title '(1)H, (15)N, and (13)C chemical shift assignments of cyanobacteriochrome NpF2164g3 in the photoproduct state.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 . _Citation.Page_last . _Citation.Year 2013 _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.Entry_ID _Citation_author.Citation_ID 1 Sunghyuk Lim . . . 19150 1 2 Nathan Rockwell . C. . 19150 1 3 Shelley Martin . S. . 19150 1 4 'J. Clark' Lagarias . . . 19150 1 5 James Ames . B. . 19150 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19150 _Assembly.ID 1 _Assembly.Name NpF2164-GAF3 _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _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 'Phycocyanobilin-bound cyanobacterial GAF domain' _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 NpF2164-GAF3 1 $NpF2164-GAF3 A . yes native yes no . . . 19150 1 2 entity_CYC 2 $entity_CYC A . no native no no . . . 19150 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 1 NpF2164-GAF3 1 CYS 150 150 SG . 2 PHYCOCYANOBILIN 2 CYC 1 1 CAC . NpF2164-GAF3 591 CYS SG . PHYCOCYANOBILIN 1 CAC CAC 19150 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_NpF2164-GAF3 _Entity.Sf_category entity _Entity.Sf_framecode NpF2164-GAF3 _Entity.Entry_ID 19150 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name NpF2164-GAF3 _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 ; MGSSHHHHHHSSGLVPRGSH MERERTVFGIIEKIGQATDL RTLFRTATQELRRFLKCDRV VVYQFHPDWSGEVIAESVGA GWSSLVEMQEQDGILKTGLI SSERCNIKDYGSPVKADADT YLKETQGGMYAKGTRFRKVN DISAAGFSSCYLESLEKFQA KAYIIVPVFRAGNLWGLLAA YQNSEVRQWTEEEAGALLQI AEPLSIALQQAEYIEQLRLK NLE ; _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 223 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and 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 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 19629 . Cyanobacterial_GAF_domain . . . . . 100.00 223 99.55 99.55 1.59e-162 . . . . 19150 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 442 MET . 19150 1 2 443 GLY . 19150 1 3 444 SER . 19150 1 4 445 SER . 19150 1 5 446 HIS . 19150 1 6 447 HIS . 19150 1 7 448 HIS . 19150 1 8 449 HIS . 19150 1 9 450 HIS . 19150 1 10 451 HIS . 19150 1 11 452 SER . 19150 1 12 453 SER . 19150 1 13 454 GLY . 19150 1 14 455 LEU . 19150 1 15 456 VAL . 19150 1 16 457 PRO . 19150 1 17 458 ARG . 19150 1 18 459 GLY . 19150 1 19 460 SER . 19150 1 20 461 HIS . 19150 1 21 462 MET . 19150 1 22 463 GLU . 19150 1 23 464 ARG . 19150 1 24 465 GLU . 19150 1 25 466 ARG . 19150 1 26 467 THR . 19150 1 27 468 VAL . 19150 1 28 469 PHE . 19150 1 29 470 GLY . 19150 1 30 471 ILE . 19150 1 31 472 ILE . 19150 1 32 473 GLU . 19150 1 33 474 LYS . 19150 1 34 475 ILE . 19150 1 35 476 GLY . 19150 1 36 477 GLN . 19150 1 37 478 ALA . 19150 1 38 479 THR . 19150 1 39 480 ASP . 19150 1 40 481 LEU . 19150 1 41 482 ARG . 19150 1 42 483 THR . 19150 1 43 484 LEU . 19150 1 44 485 PHE . 19150 1 45 486 ARG . 19150 1 46 487 THR . 19150 1 47 488 ALA . 19150 1 48 489 THR . 19150 1 49 490 GLN . 19150 1 50 491 GLU . 19150 1 51 492 LEU . 19150 1 52 493 ARG . 19150 1 53 494 ARG . 19150 1 54 495 PHE . 19150 1 55 496 LEU . 19150 1 56 497 LYS . 19150 1 57 498 CYS . 19150 1 58 499 ASP . 19150 1 59 500 ARG . 19150 1 60 501 VAL . 19150 1 61 502 VAL . 19150 1 62 503 VAL . 19150 1 63 504 TYR . 19150 1 64 505 GLN . 19150 1 65 506 PHE . 19150 1 66 507 HIS . 19150 1 67 508 PRO . 19150 1 68 509 ASP . 19150 1 69 510 TRP . 19150 1 70 511 SER . 19150 1 71 512 GLY . 19150 1 72 513 GLU . 19150 1 73 514 VAL . 19150 1 74 515 ILE . 19150 1 75 516 ALA . 19150 1 76 517 GLU . 19150 1 77 518 SER . 19150 1 78 519 VAL . 19150 1 79 520 GLY . 19150 1 80 521 ALA . 19150 1 81 522 GLY . 19150 1 82 523 TRP . 19150 1 83 524 SER . 19150 1 84 525 SER . 19150 1 85 526 LEU . 19150 1 86 527 VAL . 19150 1 87 528 GLU . 19150 1 88 529 MET . 19150 1 89 530 GLN . 19150 1 90 531 GLU . 19150 1 91 532 GLN . 19150 1 92 533 ASP . 19150 1 93 534 GLY . 19150 1 94 535 ILE . 19150 1 95 536 LEU . 19150 1 96 537 LYS . 19150 1 97 538 THR . 19150 1 98 539 GLY . 19150 1 99 540 LEU . 19150 1 100 541 ILE . 19150 1 101 542 SER . 19150 1 102 543 SER . 19150 1 103 544 GLU . 19150 1 104 545 ARG . 19150 1 105 546 CYS . 19150 1 106 547 ASN . 19150 1 107 548 ILE . 19150 1 108 549 LYS . 19150 1 109 550 ASP . 19150 1 110 551 TYR . 19150 1 111 552 GLY . 19150 1 112 553 SER . 19150 1 113 554 PRO . 19150 1 114 555 VAL . 19150 1 115 556 LYS . 19150 1 116 557 ALA . 19150 1 117 558 ASP . 19150 1 118 559 ALA . 19150 1 119 560 ASP . 19150 1 120 561 THR . 19150 1 121 562 TYR . 19150 1 122 563 LEU . 19150 1 123 564 LYS . 19150 1 124 565 GLU . 19150 1 125 566 THR . 19150 1 126 567 GLN . 19150 1 127 568 GLY . 19150 1 128 569 GLY . 19150 1 129 570 MET . 19150 1 130 571 TYR . 19150 1 131 572 ALA . 19150 1 132 573 LYS . 19150 1 133 574 GLY . 19150 1 134 575 THR . 19150 1 135 576 ARG . 19150 1 136 577 PHE . 19150 1 137 578 ARG . 19150 1 138 579 LYS . 19150 1 139 580 VAL . 19150 1 140 581 ASN . 19150 1 141 582 ASP . 19150 1 142 583 ILE . 19150 1 143 584 SER . 19150 1 144 585 ALA . 19150 1 145 586 ALA . 19150 1 146 587 GLY . 19150 1 147 588 PHE . 19150 1 148 589 SER . 19150 1 149 590 SER . 19150 1 150 591 CYS . 19150 1 151 592 TYR . 19150 1 152 593 LEU . 19150 1 153 594 GLU . 19150 1 154 595 SER . 19150 1 155 596 LEU . 19150 1 156 597 GLU . 19150 1 157 598 LYS . 19150 1 158 599 PHE . 19150 1 159 600 GLN . 19150 1 160 601 ALA . 19150 1 161 602 LYS . 19150 1 162 603 ALA . 19150 1 163 604 TYR . 19150 1 164 605 ILE . 19150 1 165 606 ILE . 19150 1 166 607 VAL . 19150 1 167 608 PRO . 19150 1 168 609 VAL . 19150 1 169 610 PHE . 19150 1 170 611 ARG . 19150 1 171 612 ALA . 19150 1 172 613 GLY . 19150 1 173 614 ASN . 19150 1 174 615 LEU . 19150 1 175 616 TRP . 19150 1 176 617 GLY . 19150 1 177 618 LEU . 19150 1 178 619 LEU . 19150 1 179 620 ALA . 19150 1 180 621 ALA . 19150 1 181 622 TYR . 19150 1 182 623 GLN . 19150 1 183 624 ASN . 19150 1 184 625 SER . 19150 1 185 626 GLU . 19150 1 186 627 VAL . 19150 1 187 628 ARG . 19150 1 188 629 GLN . 19150 1 189 630 TRP . 19150 1 190 631 THR . 19150 1 191 632 GLU . 19150 1 192 633 GLU . 19150 1 193 634 GLU . 19150 1 194 635 ALA . 19150 1 195 636 GLY . 19150 1 196 637 ALA . 19150 1 197 638 LEU . 19150 1 198 639 LEU . 19150 1 199 640 GLN . 19150 1 200 641 ILE . 19150 1 201 642 ALA . 19150 1 202 643 GLU . 19150 1 203 644 PRO . 19150 1 204 645 LEU . 19150 1 205 646 SER . 19150 1 206 647 ILE . 19150 1 207 648 ALA . 19150 1 208 649 LEU . 19150 1 209 650 GLN . 19150 1 210 651 GLN . 19150 1 211 652 ALA . 19150 1 212 653 GLU . 19150 1 213 654 TYR . 19150 1 214 655 ILE . 19150 1 215 656 GLU . 19150 1 216 657 GLN . 19150 1 217 658 LEU . 19150 1 218 659 ARG . 19150 1 219 660 LEU . 19150 1 220 661 LYS . 19150 1 221 662 ASN . 19150 1 222 663 LEU . 19150 1 223 664 GLU . 19150 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 19150 1 . GLY 2 2 19150 1 . SER 3 3 19150 1 . SER 4 4 19150 1 . HIS 5 5 19150 1 . HIS 6 6 19150 1 . HIS 7 7 19150 1 . HIS 8 8 19150 1 . HIS 9 9 19150 1 . HIS 10 10 19150 1 . SER 11 11 19150 1 . SER 12 12 19150 1 . GLY 13 13 19150 1 . LEU 14 14 19150 1 . VAL 15 15 19150 1 . PRO 16 16 19150 1 . ARG 17 17 19150 1 . GLY 18 18 19150 1 . SER 19 19 19150 1 . HIS 20 20 19150 1 . MET 21 21 19150 1 . GLU 22 22 19150 1 . ARG 23 23 19150 1 . GLU 24 24 19150 1 . ARG 25 25 19150 1 . THR 26 26 19150 1 . VAL 27 27 19150 1 . PHE 28 28 19150 1 . GLY 29 29 19150 1 . ILE 30 30 19150 1 . ILE 31 31 19150 1 . GLU 32 32 19150 1 . LYS 33 33 19150 1 . ILE 34 34 19150 1 . GLY 35 35 19150 1 . GLN 36 36 19150 1 . ALA 37 37 19150 1 . THR 38 38 19150 1 . ASP 39 39 19150 1 . LEU 40 40 19150 1 . ARG 41 41 19150 1 . THR 42 42 19150 1 . LEU 43 43 19150 1 . PHE 44 44 19150 1 . ARG 45 45 19150 1 . THR 46 46 19150 1 . ALA 47 47 19150 1 . THR 48 48 19150 1 . GLN 49 49 19150 1 . GLU 50 50 19150 1 . LEU 51 51 19150 1 . ARG 52 52 19150 1 . ARG 53 53 19150 1 . PHE 54 54 19150 1 . LEU 55 55 19150 1 . LYS 56 56 19150 1 . CYS 57 57 19150 1 . ASP 58 58 19150 1 . ARG 59 59 19150 1 . VAL 60 60 19150 1 . VAL 61 61 19150 1 . VAL 62 62 19150 1 . TYR 63 63 19150 1 . GLN 64 64 19150 1 . PHE 65 65 19150 1 . HIS 66 66 19150 1 . PRO 67 67 19150 1 . ASP 68 68 19150 1 . TRP 69 69 19150 1 . SER 70 70 19150 1 . GLY 71 71 19150 1 . GLU 72 72 19150 1 . VAL 73 73 19150 1 . ILE 74 74 19150 1 . ALA 75 75 19150 1 . GLU 76 76 19150 1 . SER 77 77 19150 1 . VAL 78 78 19150 1 . GLY 79 79 19150 1 . ALA 80 80 19150 1 . GLY 81 81 19150 1 . TRP 82 82 19150 1 . SER 83 83 19150 1 . SER 84 84 19150 1 . LEU 85 85 19150 1 . VAL 86 86 19150 1 . GLU 87 87 19150 1 . MET 88 88 19150 1 . GLN 89 89 19150 1 . GLU 90 90 19150 1 . GLN 91 91 19150 1 . ASP 92 92 19150 1 . GLY 93 93 19150 1 . ILE 94 94 19150 1 . LEU 95 95 19150 1 . LYS 96 96 19150 1 . THR 97 97 19150 1 . GLY 98 98 19150 1 . LEU 99 99 19150 1 . ILE 100 100 19150 1 . SER 101 101 19150 1 . SER 102 102 19150 1 . GLU 103 103 19150 1 . ARG 104 104 19150 1 . CYS 105 105 19150 1 . ASN 106 106 19150 1 . ILE 107 107 19150 1 . LYS 108 108 19150 1 . ASP 109 109 19150 1 . TYR 110 110 19150 1 . GLY 111 111 19150 1 . SER 112 112 19150 1 . PRO 113 113 19150 1 . VAL 114 114 19150 1 . LYS 115 115 19150 1 . ALA 116 116 19150 1 . ASP 117 117 19150 1 . ALA 118 118 19150 1 . ASP 119 119 19150 1 . THR 120 120 19150 1 . TYR 121 121 19150 1 . LEU 122 122 19150 1 . LYS 123 123 19150 1 . GLU 124 124 19150 1 . THR 125 125 19150 1 . GLN 126 126 19150 1 . GLY 127 127 19150 1 . GLY 128 128 19150 1 . MET 129 129 19150 1 . TYR 130 130 19150 1 . ALA 131 131 19150 1 . LYS 132 132 19150 1 . GLY 133 133 19150 1 . THR 134 134 19150 1 . ARG 135 135 19150 1 . PHE 136 136 19150 1 . ARG 137 137 19150 1 . LYS 138 138 19150 1 . VAL 139 139 19150 1 . ASN 140 140 19150 1 . ASP 141 141 19150 1 . ILE 142 142 19150 1 . SER 143 143 19150 1 . ALA 144 144 19150 1 . ALA 145 145 19150 1 . GLY 146 146 19150 1 . PHE 147 147 19150 1 . SER 148 148 19150 1 . SER 149 149 19150 1 . CYS 150 150 19150 1 . TYR 151 151 19150 1 . LEU 152 152 19150 1 . GLU 153 153 19150 1 . SER 154 154 19150 1 . LEU 155 155 19150 1 . GLU 156 156 19150 1 . LYS 157 157 19150 1 . PHE 158 158 19150 1 . GLN 159 159 19150 1 . ALA 160 160 19150 1 . LYS 161 161 19150 1 . ALA 162 162 19150 1 . TYR 163 163 19150 1 . ILE 164 164 19150 1 . ILE 165 165 19150 1 . VAL 166 166 19150 1 . PRO 167 167 19150 1 . VAL 168 168 19150 1 . PHE 169 169 19150 1 . ARG 170 170 19150 1 . ALA 171 171 19150 1 . GLY 172 172 19150 1 . ASN 173 173 19150 1 . LEU 174 174 19150 1 . TRP 175 175 19150 1 . GLY 176 176 19150 1 . LEU 177 177 19150 1 . LEU 178 178 19150 1 . ALA 179 179 19150 1 . ALA 180 180 19150 1 . TYR 181 181 19150 1 . GLN 182 182 19150 1 . ASN 183 183 19150 1 . SER 184 184 19150 1 . GLU 185 185 19150 1 . VAL 186 186 19150 1 . ARG 187 187 19150 1 . GLN 188 188 19150 1 . TRP 189 189 19150 1 . THR 190 190 19150 1 . GLU 191 191 19150 1 . GLU 192 192 19150 1 . GLU 193 193 19150 1 . ALA 194 194 19150 1 . GLY 195 195 19150 1 . ALA 196 196 19150 1 . LEU 197 197 19150 1 . LEU 198 198 19150 1 . GLN 199 199 19150 1 . ILE 200 200 19150 1 . ALA 201 201 19150 1 . GLU 202 202 19150 1 . PRO 203 203 19150 1 . LEU 204 204 19150 1 . SER 205 205 19150 1 . ILE 206 206 19150 1 . ALA 207 207 19150 1 . LEU 208 208 19150 1 . GLN 209 209 19150 1 . GLN 210 210 19150 1 . ALA 211 211 19150 1 . GLU 212 212 19150 1 . TYR 213 213 19150 1 . ILE 214 214 19150 1 . GLU 215 215 19150 1 . GLN 216 216 19150 1 . LEU 217 217 19150 1 . ARG 218 218 19150 1 . LEU 219 219 19150 1 . LYS 220 220 19150 1 . ASN 221 221 19150 1 . LEU 222 222 19150 1 . GLU 223 223 19150 1 stop_ save_ save_entity_CYC _Entity.Sf_category entity _Entity.Sf_framecode entity_CYC _Entity.Entry_ID 19150 _Entity.ID 2 _Entity.BMRB_code CYC _Entity.Name PHYCOCYANOBILIN _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 CYC _Entity.Nonpolymer_comp_label $chem_comp_CYC _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 588.694 _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 PHYCOCYANOBILIN BMRB 19150 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID PHYCOCYANOBILIN BMRB 19150 2 CYC 'Three letter code' 19150 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 CYC $chem_comp_CYC 19150 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 CYC C1A 19150 2 2 1 CYC C1B 19150 2 3 1 CYC C1C 19150 2 4 1 CYC C1D 19150 2 5 1 CYC C2A 19150 2 6 1 CYC C2B 19150 2 7 1 CYC C2C 19150 2 8 1 CYC C2D 19150 2 9 1 CYC C3A 19150 2 10 1 CYC C3B 19150 2 11 1 CYC C3C 19150 2 12 1 CYC C3D 19150 2 13 1 CYC C4A 19150 2 14 1 CYC C4B 19150 2 15 1 CYC C4C 19150 2 16 1 CYC C4D 19150 2 17 1 CYC CAA 19150 2 18 1 CYC CAB 19150 2 19 1 CYC CAC 19150 2 20 1 CYC CAD 19150 2 21 1 CYC CBA 19150 2 22 1 CYC CBB 19150 2 23 1 CYC CBC 19150 2 24 1 CYC CBD 19150 2 25 1 CYC CGA 19150 2 26 1 CYC CGD 19150 2 27 1 CYC CHA 19150 2 28 1 CYC CHB 19150 2 29 1 CYC CHD 19150 2 30 1 CYC CMA 19150 2 31 1 CYC CMB 19150 2 32 1 CYC CMC 19150 2 33 1 CYC CMD 19150 2 34 1 CYC H2A 19150 2 35 1 CYC H2C 19150 2 36 1 CYC H2D 19150 2 37 1 CYC H3C 19150 2 38 1 CYC HAA1 19150 2 39 1 CYC HAA2 19150 2 40 1 CYC HAB1 19150 2 41 1 CYC HAB2 19150 2 42 1 CYC HAC1 19150 2 43 1 CYC HAC2 19150 2 44 1 CYC HAD1 19150 2 45 1 CYC HAD2 19150 2 46 1 CYC HB 19150 2 47 1 CYC HBA1 19150 2 48 1 CYC HBA2 19150 2 49 1 CYC HBB1 19150 2 50 1 CYC HBB2 19150 2 51 1 CYC HBB3 19150 2 52 1 CYC HBC1 19150 2 53 1 CYC HBC2 19150 2 54 1 CYC HBC3 19150 2 55 1 CYC HBD1 19150 2 56 1 CYC HBD2 19150 2 57 1 CYC HC 19150 2 58 1 CYC HD 19150 2 59 1 CYC HHA 19150 2 60 1 CYC HHB 19150 2 61 1 CYC HHD 19150 2 62 1 CYC HMA1 19150 2 63 1 CYC HMA2 19150 2 64 1 CYC HMA3 19150 2 65 1 CYC HMB1 19150 2 66 1 CYC HMB2 19150 2 67 1 CYC HMB3 19150 2 68 1 CYC HMC1 19150 2 69 1 CYC HMC2 19150 2 70 1 CYC HMC3 19150 2 71 1 CYC HMD1 19150 2 72 1 CYC HMD2 19150 2 73 1 CYC HMD3 19150 2 74 1 CYC NA 19150 2 75 1 CYC NB 19150 2 76 1 CYC NC 19150 2 77 1 CYC ND 19150 2 78 1 CYC O1A 19150 2 79 1 CYC O1D 19150 2 80 1 CYC O2A 19150 2 81 1 CYC O2D 19150 2 82 1 CYC OB 19150 2 83 1 CYC OC 19150 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 19150 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $NpF2164-GAF3 . 272131 organism . 'Nostoc punctiforme' cyanobacteria . . Bacteria . Nostoc punctiforme . . . . . . . . . . . . . . . . . . . . . 19150 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 19150 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $NpF2164-GAF3 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET28 . . . . . . 19150 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CYC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CYC _Chem_comp.Entry_ID 19150 _Chem_comp.ID CYC _Chem_comp.Provenance PDB _Chem_comp.Name PHYCOCYANOBILIN _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CYC _Chem_comp.PDB_code CYC _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 CYC _Chem_comp.Number_atoms_all 83 _Chem_comp.Number_atoms_nh 43 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h13-15,19-20,35H,7-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,28-15-/t19-,20-/m1/s1 _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 . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C33 H40 N4 O6' _Chem_comp.Formula_weight 588.694 _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 1CPC _Chem_comp.Processing_site RCSB _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 CCC1C(C(=O)NC1=Cc2c(c(c([nH]2)C=C3C(=C(C(=N3)C=C4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C SMILES 'OpenEye OEToolkits' 1.5.0 19150 CYC CC[C@@H]1[C@@H](C)C(=O)N\C1=C/c2[nH]c(\C=C3/N=C(\C=C4/NC(=O)C(=C4C)CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C SMILES_CANONICAL CACTVS 3.341 19150 CYC CC[CH]1[CH](C)C(=O)NC1=Cc2[nH]c(C=C3N=C(C=C4NC(=O)C(=C4C)CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C SMILES CACTVS 3.341 19150 CYC CC[C@@H]\1[C@H](C(=O)N/C1=C\c2c(c(c([nH]2)\C=C/3\C(=C(C(=N3)\C=C/4\C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19150 CYC InChI=1S/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h13-15,19-20,35H,7-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,28-15-/t19-,20-/m1/s1 InChI InChI 1.03 19150 CYC VXTXPYZGDQPMHK-GMXXPEQVSA-N InChIKey InChI 1.03 19150 CYC 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 '3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxo-pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(Z)-(4-ethyl-3-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-3-yl]propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19150 CYC (3R,4R)-4-ethyl-3-methyl-5-methylenepyrrolidin-2-one 'SYSTEMATIC NAME' ACD-LABS 4.04 19150 CYC 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 CHA CHA CHA CHA . C . . N 0 . . . 1 no no . . . . 16.072 . -11.574 . -17.298 . 0.268 -0.622 -2.329 1 . 19150 CYC NA NA NA 'N A' . N . . N 0 . . . 1 no no . . . . 14.262 . -13.278 . -17.145 . -1.390 -0.099 -0.610 2 . 19150 CYC C1A C1A C1A C1A . C . . N 0 . . . 1 no no . . . . 14.747 . -11.984 . -17.112 . -1.045 -0.538 -1.824 3 . 19150 CYC C2A C2A C2A C2A . C . . N 0 . . . 1 no no . . . . 13.728 . -11.126 . -16.625 . -2.224 -0.897 -2.519 4 . 19150 CYC C3A C3A C3A C3A . C . . N 0 . . . 1 no no . . . . 12.553 . -11.911 . -16.509 . -3.264 -0.664 -1.675 5 . 19150 CYC C4A C4A C4A C4A . C . . N 0 . . . 1 no no . . . . 12.899 . -13.242 . -16.846 . -2.714 -0.157 -0.475 6 . 19150 CYC CMA CMA CMA CMA . C . . N 0 . . . 1 no no . . . . 11.203 . -11.379 . -16.135 . -4.725 -0.897 -1.964 7 . 19150 CYC CAA CAA CAA CAA . C . . N 0 . . . 1 no no . . . . 13.886 . -9.738 . -16.100 . -2.309 -1.442 -3.922 8 . 19150 CYC CBA CBA CBA CBA . C . . N 0 . . . 1 no no . . . . 14.280 . -9.828 . -14.581 . -2.455 -0.283 -4.911 9 . 19150 CYC CGA CGA CGA CGA . C . . N 0 . . . 1 no no . . . . 15.763 . -9.548 . -14.423 . -2.541 -0.827 -6.313 10 . 19150 CYC O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 16.410 . -10.079 . -13.469 . -2.490 -2.020 -6.503 11 . 19150 CYC O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 16.282 . -8.743 . -15.262 . -2.673 0.011 -7.352 12 . 19150 CYC CHB CHB CHB CHB . C . . N 0 . . . 1 no no . . . . 12.006 . -14.365 . -16.911 . -3.447 0.224 0.675 13 . 19150 CYC NB NB NB 'N B' . N . . N 0 . . . 1 no no . . . . 10.914 . -14.235 . -14.608 . -1.450 1.151 1.796 14 . 19150 CYC C1B C1B C1B C1B . C . . N 0 . . . 1 no no . . . . 11.114 . -14.835 . -15.895 . -2.805 0.840 1.727 15 . 19150 CYC C2B C2B C2B C2B . C . . N 0 . . . 1 no no . . . . 10.295 . -16.021 . -15.972 . -3.403 1.277 2.928 16 . 19150 CYC C3B C3B C3B C3B . C . . N 0 . . . 1 no no . . . . 9.520 . -16.056 . -14.783 . -2.423 1.826 3.695 17 . 19150 CYC C4B C4B C4B C4B . C . . N 0 . . . 1 no no . . . . 9.952 . -14.886 . -13.935 . -1.212 1.746 2.980 18 . 19150 CYC CMB CMB CMB CMB . C . . N 0 . . . 1 no no . . . . 10.208 . -17.019 . -17.077 . -4.859 1.150 3.298 19 . 19150 CYC CAB CAB CAB CAB . C . . N 0 . . . 1 no no . . . . 8.480 . -17.082 . -14.505 . -2.603 2.421 5.068 20 . 19150 CYC CBB CBB CBB CBB . C . . N 0 . . . 1 no no . . . . 7.111 . -16.406 . -14.410 . -2.299 1.360 6.127 21 . 19150 CYC OB OB OB 'O B' . O . . N 0 . . . 1 no no . . . . 9.560 . -14.550 . -12.786 . -0.129 2.149 3.369 22 . 19150 CYC NC NC NC 'N C' . N . . N 0 . . . 1 no no . . . . 20.847 . -14.689 . -20.726 . 1.128 -1.517 2.423 23 . 19150 CYC C1C C1C C1C C1C . C . . N 0 . . . 1 no no . . . . 21.538 . -15.374 . -21.636 . 0.543 -1.978 3.536 24 . 19150 CYC C2C C2C C2C C2C . C . . R 0 . . . 1 no no . . . . 21.141 . -16.843 . -21.715 . 1.289 -1.467 4.747 25 . 19150 CYC C3C C3C C3C C3C . C . . R 0 . . . 1 no no . . . . 20.014 . -16.879 . -20.661 . 2.429 -0.616 4.154 26 . 19150 CYC C4C C4C C4C C4C . C . . N 0 . . . 1 no no . . . . 19.877 . -15.510 . -20.085 . 2.221 -0.722 2.659 27 . 19150 CYC CMC CMC CMC CMC . C . . N 0 . . . 1 no no . . . . 20.636 . -17.098 . -23.144 . 0.374 -0.605 5.620 28 . 19150 CYC CAC CAC CAC CAC . C . . N 0 . . . 1 no no . . . . 20.179 . -18.039 . -19.615 . 3.790 -1.190 4.549 29 . 19150 CYC CBC CBC CBC CBC . C . . N 0 . . . 1 no no . . . . 20.016 . -19.399 . -20.329 . 3.971 -1.077 6.064 30 . 19150 CYC OC OC OC 'O C' . O . . N 0 . . . 1 no no . . . . 22.420 . -14.918 . -22.359 . -0.435 -2.694 3.567 31 . 19150 CYC CHD CHD CHD CHD . C . . N 0 . . . 1 no no . . . . 18.816 . -15.053 . -19.282 . 2.984 -0.136 1.714 32 . 19150 CYC ND ND ND 'N D' . N . . N 0 . . . 1 yes no . . . . 17.212 . -13.553 . -18.257 . 1.328 -0.450 -0.102 33 . 19150 CYC C1D C1D C1D C1D . C . . N 0 . . . 1 yes no . . . . 18.494 . -13.816 . -18.691 . 2.589 -0.185 0.355 34 . 19150 CYC C2D C2D C2D C2D . C . . N 0 . . . 1 yes no . . . . 19.326 . -12.648 . -18.415 . 3.421 0.033 -0.744 35 . 19150 CYC C3D C3D C3D C3D . C . . N 0 . . . 1 yes no . . . . 18.480 . -11.682 . -17.886 . 2.662 -0.109 -1.885 36 . 19150 CYC C4D C4D C4D C4D . C . . N 0 . . . 1 yes no . . . . 17.178 . -12.262 . -17.796 . 1.350 -0.408 -1.486 37 . 19150 CYC CMD CMD CMD CMD . C . . N 0 . . . 1 no no . . . . 20.780 . -12.407 . -18.647 . 4.891 0.357 -0.693 38 . 19150 CYC CAD CAD CAD CAD . C . . N 0 . . . 1 no no . . . . 18.918 . -10.360 . -17.354 . 3.150 0.036 -3.303 39 . 19150 CYC CBD CBD CBD CBD . C . . N 0 . . . 1 no no . . . . 19.071 . -9.232 . -18.399 . 3.005 1.494 -3.745 40 . 19150 CYC CGD CGD CGD CGD . C . . N 0 . . . 1 no no . . . . 19.672 . -7.982 . -17.708 . 3.493 1.640 -5.163 41 . 19150 CYC O1D O1D O1D O1D . O . . N 0 . . . 1 no no . . . . 20.012 . -7.018 . -18.466 . 3.914 0.677 -5.760 42 . 19150 CYC O2D O2D O2D O2D . O . . N 0 . . . 1 no no . . . . 19.829 . -7.970 . -16.431 . 3.460 2.840 -5.764 43 . 19150 CYC HHA HHA HHA HHA . H . . N 0 . . . 1 no no . . . . 16.279 . -10.532 . -17.001 . 0.432 -0.854 -3.371 44 . 19150 CYC HMA1 HMA1 HMA1 1HMA . H . . N 0 . . . 0 no no . . . . 10.279 . -11.996 . -16.043 . -5.318 -0.611 -1.095 45 . 19150 CYC HMA2 HMA2 HMA2 2HMA . H . . N 0 . . . 0 no no . . . . 11.326 . -10.838 . -15.167 . -5.025 -0.296 -2.822 46 . 19150 CYC HMA3 HMA3 HMA3 3HMA . H . . N 0 . . . 0 no no . . . . 10.971 . -10.555 . -16.850 . -4.888 -1.952 -2.185 47 . 19150 CYC HAA1 HAA1 HAA1 1HAA . H . . N 0 . . . 0 no no . . . . 14.608 . -9.132 . -16.696 . -1.403 -2.002 -4.150 48 . 19150 CYC HAA2 HAA2 HAA2 2HAA . H . . N 0 . . . 0 no no . . . . 12.982 . -9.107 . -16.272 . -3.174 -2.100 -4.004 49 . 19150 CYC HBA1 HBA1 HBA1 1HBA . H . . N 0 . . . 0 no no . . . . 13.655 . -9.159 . -13.944 . -3.362 0.277 -4.682 50 . 19150 CYC HBA2 HBA2 HBA2 2HBA . H . . N 0 . . . 0 no no . . . . 13.985 . -10.802 . -14.126 . -1.590 0.375 -4.829 51 . 19150 CYC H2A H2A H2A H2A . H . . N 0 . . . 1 no no . . . . 17.210 . -8.567 . -15.163 . -2.728 -0.337 -8.252 52 . 19150 CYC HHB HHB HHB HHB . H . . N 0 . . . 1 no no . . . . 12.005 . -14.935 . -17.855 . -4.508 0.032 0.727 53 . 19150 CYC HB HB HB 'H B' . H . . N 0 . . . 1 no no . . . . 11.403 . -13.431 . -14.213 . -0.790 0.970 1.108 54 . 19150 CYC HMB1 HMB1 HMB1 1HMB . H . . N 0 . . . 0 no no . . . . 9.575 . -17.935 . -17.136 . -5.400 0.668 2.483 55 . 19150 CYC HMB2 HMB2 HMB2 2HMB . H . . N 0 . . . 0 no no . . . . 9.969 . -16.430 . -17.993 . -4.953 0.549 4.202 56 . 19150 CYC HMB3 HMB3 HMB3 3HMB . H . . N 0 . . . 0 no no . . . . 11.253 . -17.365 . -17.250 . -5.277 2.141 3.475 57 . 19150 CYC HAB1 HAB1 HAB1 1HAB . H . . N 0 . . . 0 no no . . . . 8.491 . -17.907 . -15.254 . -1.922 3.263 5.191 58 . 19150 CYC HAB2 HAB2 HAB2 2HAB . H . . N 0 . . . 0 no no . . . . 8.715 . -17.686 . -13.598 . -3.631 2.766 5.183 59 . 19150 CYC HBB1 HBB1 HBB1 1HBB . H . . N 0 . . . 0 no no . . . . 6.331 . -17.175 . -14.201 . -2.429 1.791 7.120 60 . 19150 CYC HBB2 HBB2 HBB2 2HBB . H . . N 0 . . . 0 no no . . . . 7.099 . -15.580 . -13.661 . -2.981 0.518 6.004 61 . 19150 CYC HBB3 HBB3 HBB3 3HBB . H . . N 0 . . . 0 no no . . . . 6.875 . -15.801 . -15.316 . -1.272 1.016 6.012 62 . 19150 CYC HC HC HC 'H C' . H . . N 0 . . . 1 no no . . . . 21.030 . -13.701 . -20.549 . 0.808 -1.725 1.532 63 . 19150 CYC H2C H2C H2C H2C . H . . N 0 . . . 1 no no . . . . 21.929 . -17.608 . -21.522 . 1.694 -2.298 5.325 64 . 19150 CYC H3C H3C H3C H3C . H . . N 0 . . . 1 no no . . . . 19.043 . -17.143 . -21.142 . 2.342 0.420 4.480 65 . 19150 CYC HMC1 HMC1 HMC1 1HMC . H . . N 0 . . . 0 no no . . . . 20.345 . -18.172 . -23.201 . -0.364 -1.240 6.108 66 . 19150 CYC HMC2 HMC2 HMC2 2HMC . H . . N 0 . . . 0 no no . . . . 19.816 . -16.406 . -23.448 . 0.970 -0.093 6.376 67 . 19150 CYC HMC3 HMC3 HMC3 3HMC . H . . N 0 . . . 0 no no . . . . 21.371 . -16.800 . -23.927 . -0.133 0.130 4.997 68 . 19150 CYC HAC1 HAC1 HAC1 1HAC . H . . N 0 . . . 0 no no . . . . 21.140 . -17.968 . -19.054 . 4.580 -0.633 4.046 69 . 19150 CYC HAC2 HAC2 HAC2 2HAC . H . . N 0 . . . 0 no no . . . . 19.483 . -17.930 . -18.750 . 3.842 -2.239 4.255 70 . 19150 CYC HBC1 HBC1 HBC1 1HBC . H . . N 0 . . . 0 no no . . . . 20.133 . -20.222 . -19.586 . 4.921 -1.527 6.352 71 . 19150 CYC HBC2 HBC2 HBC2 2HBC . H . . N 0 . . . 0 no no . . . . 19.054 . -19.469 . -20.889 . 3.966 -0.026 6.353 72 . 19150 CYC HBC3 HBC3 HBC3 3HBC . H . . N 0 . . . 0 no no . . . . 20.711 . -19.508 . -21.193 . 3.156 -1.596 6.568 73 . 19150 CYC HHD HHD HHD HHD . H . . N 0 . . . 1 no no . . . . 18.071 . -15.838 . -19.068 . 3.895 0.371 1.993 74 . 19150 CYC HD HD HD 'H D' . H . . N 0 . . . 1 no no . . . . 16.424 . -14.201 . -18.274 . 0.551 -0.636 0.447 75 . 19150 CYC HMD1 HMD1 HMD1 1HMD . H . . N 0 . . . 0 no no . . . . 21.415 . -11.515 . -18.436 . 5.024 1.438 -0.658 76 . 19150 CYC HMD2 HMD2 HMD2 2HMD . H . . N 0 . . . 0 no no . . . . 21.294 . -13.250 . -18.129 . 5.332 -0.091 0.196 77 . 19150 CYC HMD3 HMD3 HMD3 3HMD . H . . N 0 . . . 0 no no . . . . 20.933 . -12.615 . -19.731 . 5.382 -0.040 -1.581 78 . 19150 CYC HAD1 HAD1 HAD1 1HAD . H . . N 0 . . . 0 no no . . . . 18.231 . -10.032 . -16.539 . 4.198 -0.257 -3.359 79 . 19150 CYC HAD2 HAD2 HAD2 2HAD . H . . N 0 . . . 0 no no . . . . 19.866 . -10.477 . -16.779 . 2.558 -0.602 -3.959 80 . 19150 CYC HBD1 HBD1 HBD1 1HBD . H . . N 0 . . . 0 no no . . . . 19.664 . -9.553 . -19.286 . 1.957 1.788 -3.690 81 . 19150 CYC HBD2 HBD2 HBD2 2HBD . H . . N 0 . . . 0 no no . . . . 18.113 . -9.007 . -18.924 . 3.596 2.133 -3.090 82 . 19150 CYC H2D H2D H2D H2D . H . . N 0 . . . 1 no no . . . . 20.197 . -7.203 . -16.007 . 3.774 2.933 -6.674 83 . 19150 CYC 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 . DOUB CHA C1A no Z 1 . 19150 CYC 2 . SING CHA C4D no N 2 . 19150 CYC 3 . SING CHA HHA no N 3 . 19150 CYC 4 . SING NA C1A no N 4 . 19150 CYC 5 . DOUB NA C4A no N 5 . 19150 CYC 6 . SING C1A C2A no N 6 . 19150 CYC 7 . DOUB C2A C3A no N 7 . 19150 CYC 8 . SING C2A CAA no N 8 . 19150 CYC 9 . SING C3A C4A no N 9 . 19150 CYC 10 . SING C3A CMA no N 10 . 19150 CYC 11 . SING C4A CHB no N 11 . 19150 CYC 12 . SING CMA HMA1 no N 12 . 19150 CYC 13 . SING CMA HMA2 no N 13 . 19150 CYC 14 . SING CMA HMA3 no N 14 . 19150 CYC 15 . SING CAA CBA no N 15 . 19150 CYC 16 . SING CAA HAA1 no N 16 . 19150 CYC 17 . SING CAA HAA2 no N 17 . 19150 CYC 18 . SING CBA CGA no N 18 . 19150 CYC 19 . SING CBA HBA1 no N 19 . 19150 CYC 20 . SING CBA HBA2 no N 20 . 19150 CYC 21 . DOUB CGA O1A no N 21 . 19150 CYC 22 . SING CGA O2A no N 22 . 19150 CYC 23 . SING O2A H2A no N 23 . 19150 CYC 24 . DOUB CHB C1B no Z 24 . 19150 CYC 25 . SING CHB HHB no N 25 . 19150 CYC 26 . SING NB C1B no N 26 . 19150 CYC 27 . SING NB C4B no N 27 . 19150 CYC 28 . SING NB HB no N 28 . 19150 CYC 29 . SING C1B C2B no N 29 . 19150 CYC 30 . DOUB C2B C3B no N 30 . 19150 CYC 31 . SING C2B CMB no N 31 . 19150 CYC 32 . SING C3B C4B no N 32 . 19150 CYC 33 . SING C3B CAB no N 33 . 19150 CYC 34 . DOUB C4B OB no N 34 . 19150 CYC 35 . SING CMB HMB1 no N 35 . 19150 CYC 36 . SING CMB HMB2 no N 36 . 19150 CYC 37 . SING CMB HMB3 no N 37 . 19150 CYC 38 . SING CAB CBB no N 38 . 19150 CYC 39 . SING CAB HAB1 no N 39 . 19150 CYC 40 . SING CAB HAB2 no N 40 . 19150 CYC 41 . SING CBB HBB1 no N 41 . 19150 CYC 42 . SING CBB HBB2 no N 42 . 19150 CYC 43 . SING CBB HBB3 no N 43 . 19150 CYC 44 . SING NC C1C no N 44 . 19150 CYC 45 . SING NC C4C no N 45 . 19150 CYC 46 . SING NC HC no N 46 . 19150 CYC 47 . SING C1C C2C no N 47 . 19150 CYC 48 . DOUB C1C OC no N 48 . 19150 CYC 49 . SING C2C C3C no N 49 . 19150 CYC 50 . SING C2C CMC no N 50 . 19150 CYC 51 . SING C2C H2C no N 51 . 19150 CYC 52 . SING C3C C4C no N 52 . 19150 CYC 53 . SING C3C CAC no N 53 . 19150 CYC 54 . SING C3C H3C no N 54 . 19150 CYC 55 . DOUB C4C CHD no Z 55 . 19150 CYC 56 . SING CMC HMC1 no N 56 . 19150 CYC 57 . SING CMC HMC2 no N 57 . 19150 CYC 58 . SING CMC HMC3 no N 58 . 19150 CYC 59 . SING CAC CBC no N 59 . 19150 CYC 60 . SING CAC HAC1 no N 60 . 19150 CYC 61 . SING CAC HAC2 no N 61 . 19150 CYC 62 . SING CBC HBC1 no N 62 . 19150 CYC 63 . SING CBC HBC2 no N 63 . 19150 CYC 64 . SING CBC HBC3 no N 64 . 19150 CYC 65 . SING CHD C1D no N 65 . 19150 CYC 66 . SING CHD HHD no N 66 . 19150 CYC 67 . SING ND C1D yes N 67 . 19150 CYC 68 . SING ND C4D yes N 68 . 19150 CYC 69 . SING ND HD no N 69 . 19150 CYC 70 . DOUB C1D C2D yes N 70 . 19150 CYC 71 . SING C2D C3D yes N 71 . 19150 CYC 72 . SING C2D CMD no N 72 . 19150 CYC 73 . DOUB C3D C4D yes N 73 . 19150 CYC 74 . SING C3D CAD no N 74 . 19150 CYC 75 . SING CMD HMD1 no N 75 . 19150 CYC 76 . SING CMD HMD2 no N 76 . 19150 CYC 77 . SING CMD HMD3 no N 77 . 19150 CYC 78 . SING CAD CBD no N 78 . 19150 CYC 79 . SING CAD HAD1 no N 79 . 19150 CYC 80 . SING CAD HAD2 no N 80 . 19150 CYC 81 . SING CBD CGD no N 81 . 19150 CYC 82 . SING CBD HBD1 no N 82 . 19150 CYC 83 . SING CBD HBD2 no N 83 . 19150 CYC 84 . DOUB CGD O1D no N 84 . 19150 CYC 85 . SING CGD O2D no N 85 . 19150 CYC 86 . SING O2D H2D no N 86 . 19150 CYC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19150 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '15N labeled sample' _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 NpF2164-GAF3 '[U-99% 15N]' . . 1 $NpF2164-GAF3 . . 0.7 . . mM . . . . 19150 1 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 19150 1 3 TCEP [U-2H] . . . . . . 1.2 . . mM . . . . 19150 1 4 D2O '[U-99% 2H]' . . . . . . 7 . . % . . . . 19150 1 5 H2O 'natural abundance' . . . . . . 93 . . % . . . . 19150 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19150 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '15N AND 13C labeled sample' _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 NpF2164-GAF3 '[U-99% 13C; U-99% 15N]' . . 1 $NpF2164-GAF3 . . 0.7 . . mM . . . . 19150 2 2 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 19150 2 3 TCEP [U-2H] . . . . . . 1.2 . . mM . . . . 19150 2 4 D2O '[U-99% 2H]' . . . . . . 7 . . % . . . . 19150 2 5 H2O 'natural abundance' . . . . . . 93 . . % . . . . 19150 2 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 19150 _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' 25 . mM 19150 1 pH 7.4 . pH 19150 1 pressure 1 . atm 19150 1 temperature 300 . K 19150 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 19150 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 19150 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19150 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19150 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 19150 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19150 2 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 19150 _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_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19150 _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 . . . 19150 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 19150 _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 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19150 1 2 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19150 1 3 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19150 1 4 '3D HNCACO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19150 1 5 '3D HNCA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19150 1 6 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19150 1 7 '3D HBHA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19150 1 8 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19150 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 19150 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 na na . . . . ppm 41.706 na indirect 0.251449530 . . . . . . . . . 19150 1 H 1 water protons . . . . ppm 4.744 internal direct 1.000000000 . . . . . . . . . 19150 1 N 15 na na . . . . ppm 118.050 na indirect 0.101329118 . . . . . . . . . 19150 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 19150 _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' . . . 19150 1 2 '3D 1H-15N TOCSY' . . . 19150 1 3 '3D HNCO' . . . 19150 1 4 '3D HNCACO' . . . 19150 1 5 '3D HNCA' . . . 19150 1 6 '3D HNCACB' . . . 19150 1 7 '3D HBHA(CO)NH' . . . 19150 1 8 '3D CBCA(CO)NH' . . . 19150 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.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 28 28 PHE H H 1 8.036 0.000 . 1 . . . . 469 PHE H . 19150 1 2 . 1 1 28 28 PHE HA H 1 4.145 0.000 . 1 . . . . 469 PHE HA . 19150 1 3 . 1 1 28 28 PHE C C 13 178.227 0.000 . 1 . . . . 469 PHE C . 19150 1 4 . 1 1 28 28 PHE CA C 13 61.343 0.000 . 1 . . . . 469 PHE CA . 19150 1 5 . 1 1 28 28 PHE CB C 13 38.155 0.000 . 1 . . . . 469 PHE CB . 19150 1 6 . 1 1 28 28 PHE N N 15 118.925 0.000 . 1 . . . . 469 PHE N . 19150 1 7 . 1 1 29 29 GLY H H 1 8.193 0.000 . 1 . . . . 470 GLY H . 19150 1 8 . 1 1 29 29 GLY HA2 H 1 3.927 0.000 . 1 . . . . 470 GLY HA2 . 19150 1 9 . 1 1 29 29 GLY HA3 H 1 3.927 0.000 . 1 . . . . 470 GLY HA3 . 19150 1 10 . 1 1 29 29 GLY C C 13 176.688 0.000 . 1 . . . . 470 GLY C . 19150 1 11 . 1 1 29 29 GLY CA C 13 46.907 0.000 . 1 . . . . 470 GLY CA . 19150 1 12 . 1 1 29 29 GLY N N 15 107.787 0.000 . 1 . . . . 470 GLY N . 19150 1 13 . 1 1 30 30 ILE H H 1 7.732 0.000 . 1 . . . . 471 ILE H . 19150 1 14 . 1 1 30 30 ILE HA H 1 3.523 0.000 . 1 . . . . 471 ILE HA . 19150 1 15 . 1 1 30 30 ILE C C 13 177.717 0.000 . 1 . . . . 471 ILE C . 19150 1 16 . 1 1 30 30 ILE CA C 13 66.120 0.000 . 1 . . . . 471 ILE CA . 19150 1 17 . 1 1 30 30 ILE CB C 13 37.623 0.000 . 1 . . . . 471 ILE CB . 19150 1 18 . 1 1 30 30 ILE N N 15 122.930 0.000 . 1 . . . . 471 ILE N . 19150 1 19 . 1 1 31 31 ILE H H 1 7.965 0.000 . 1 . . . . 472 ILE H . 19150 1 20 . 1 1 31 31 ILE HA H 1 3.336 0.000 . 1 . . . . 472 ILE HA . 19150 1 21 . 1 1 31 31 ILE C C 13 178.580 0.000 . 1 . . . . 472 ILE C . 19150 1 22 . 1 1 31 31 ILE CA C 13 66.842 0.000 . 1 . . . . 472 ILE CA . 19150 1 23 . 1 1 31 31 ILE CB C 13 37.859 0.000 . 1 . . . . 472 ILE CB . 19150 1 24 . 1 1 31 31 ILE N N 15 120.721 0.000 . 1 . . . . 472 ILE N . 19150 1 25 . 1 1 32 32 GLU H H 1 8.225 0.000 . 1 . . . . 473 GLU H . 19150 1 26 . 1 1 32 32 GLU HA H 1 3.947 0.000 . 1 . . . . 473 GLU HA . 19150 1 27 . 1 1 32 32 GLU C C 13 179.177 0.000 . 1 . . . . 473 GLU C . 19150 1 28 . 1 1 32 32 GLU CA C 13 59.612 0.000 . 1 . . . . 473 GLU CA . 19150 1 29 . 1 1 32 32 GLU CB C 13 29.519 0.000 . 1 . . . . 473 GLU CB . 19150 1 30 . 1 1 32 32 GLU N N 15 120.980 0.000 . 1 . . . . 473 GLU N . 19150 1 31 . 1 1 33 33 LYS H H 1 7.601 0.000 . 1 . . . . 474 LYS H . 19150 1 32 . 1 1 33 33 LYS HA H 1 3.994 0.000 . 1 . . . . 474 LYS HA . 19150 1 33 . 1 1 33 33 LYS C C 13 180.786 0.000 . 1 . . . . 474 LYS C . 19150 1 34 . 1 1 33 33 LYS CA C 13 59.700 0.000 . 1 . . . . 474 LYS CA . 19150 1 35 . 1 1 33 33 LYS CB C 13 32.733 0.000 . 1 . . . . 474 LYS CB . 19150 1 36 . 1 1 33 33 LYS N N 15 118.840 0.000 . 1 . . . . 474 LYS N . 19150 1 37 . 1 1 34 34 ILE H H 1 8.478 0.000 . 1 . . . . 475 ILE H . 19150 1 38 . 1 1 34 34 ILE HA H 1 3.481 0.000 . 1 . . . . 475 ILE HA . 19150 1 39 . 1 1 34 34 ILE C C 13 177.170 0.000 . 1 . . . . 475 ILE C . 19150 1 40 . 1 1 34 34 ILE CA C 13 65.910 0.000 . 1 . . . . 475 ILE CA . 19150 1 41 . 1 1 34 34 ILE CB C 13 37.300 0.000 . 1 . . . . 475 ILE CB . 19150 1 42 . 1 1 34 34 ILE N N 15 121.320 0.000 . 1 . . . . 475 ILE N . 19150 1 43 . 1 1 35 35 GLY H H 1 7.763 0.000 . 1 . . . . 476 GLY H . 19150 1 44 . 1 1 35 35 GLY HA2 H 1 3.930 0.000 . 1 . . . . 476 GLY HA2 . 19150 1 45 . 1 1 35 35 GLY HA3 H 1 3.930 0.000 . 1 . . . . 476 GLY HA3 . 19150 1 46 . 1 1 35 35 GLY C C 13 174.645 0.000 . 1 . . . . 476 GLY C . 19150 1 47 . 1 1 35 35 GLY CA C 13 46.294 0.000 . 1 . . . . 476 GLY CA . 19150 1 48 . 1 1 35 35 GLY N N 15 104.731 0.000 . 1 . . . . 476 GLY N . 19150 1 49 . 1 1 36 36 GLN H H 1 7.237 0.000 . 1 . . . . 477 GLN H . 19150 1 50 . 1 1 36 36 GLN HA H 1 4.305 0.000 . 1 . . . . 477 GLN HA . 19150 1 51 . 1 1 36 36 GLN C C 13 176.190 0.000 . 1 . . . . 477 GLN C . 19150 1 52 . 1 1 36 36 GLN CA C 13 55.236 0.000 . 1 . . . . 477 GLN CA . 19150 1 53 . 1 1 36 36 GLN CB C 13 29.265 0.000 . 1 . . . . 477 GLN CB . 19150 1 54 . 1 1 36 36 GLN N N 15 116.442 0.000 . 1 . . . . 477 GLN N . 19150 1 55 . 1 1 37 37 ALA H H 1 7.286 0.000 . 1 . . . . 478 ALA H . 19150 1 56 . 1 1 37 37 ALA HA H 1 4.325 0.000 . 1 . . . . 478 ALA HA . 19150 1 57 . 1 1 37 37 ALA C C 13 178.069 0.000 . 1 . . . . 478 ALA C . 19150 1 58 . 1 1 37 37 ALA CA C 13 52.918 0.000 . 1 . . . . 478 ALA CA . 19150 1 59 . 1 1 37 37 ALA CB C 13 18.627 0.000 . 1 . . . . 478 ALA CB . 19150 1 60 . 1 1 37 37 ALA N N 15 123.153 0.000 . 1 . . . . 478 ALA N . 19150 1 61 . 1 1 38 38 THR H H 1 8.272 0.000 . 1 . . . . 479 THR H . 19150 1 62 . 1 1 38 38 THR HA H 1 4.339 0.000 . 1 . . . . 479 THR HA . 19150 1 63 . 1 1 38 38 THR C C 13 173.238 0.000 . 1 . . . . 479 THR C . 19150 1 64 . 1 1 38 38 THR CA C 13 61.819 0.000 . 1 . . . . 479 THR CA . 19150 1 65 . 1 1 38 38 THR CB C 13 69.621 0.000 . 1 . . . . 479 THR CB . 19150 1 66 . 1 1 38 38 THR N N 15 110.751 0.000 . 1 . . . . 479 THR N . 19150 1 67 . 1 1 39 39 ASP H H 1 7.474 0.000 . 1 . . . . 480 ASP H . 19150 1 68 . 1 1 39 39 ASP HA H 1 4.804 0.000 . 1 . . . . 480 ASP HA . 19150 1 69 . 1 1 39 39 ASP C C 13 175.220 0.000 . 1 . . . . 480 ASP C . 19150 1 70 . 1 1 39 39 ASP CA C 13 52.611 0.000 . 1 . . . . 480 ASP CA . 19150 1 71 . 1 1 39 39 ASP CB C 13 43.018 0.000 . 1 . . . . 480 ASP CB . 19150 1 72 . 1 1 39 39 ASP N N 15 116.544 0.000 . 1 . . . . 480 ASP N . 19150 1 73 . 1 1 40 40 LEU H H 1 9.028 0.000 . 1 . . . . 481 LEU H . 19150 1 74 . 1 1 40 40 LEU HA H 1 3.636 0.000 . 1 . . . . 481 LEU HA . 19150 1 75 . 1 1 40 40 LEU C C 13 177.459 0.000 . 1 . . . . 481 LEU C . 19150 1 76 . 1 1 40 40 LEU CA C 13 58.466 0.000 . 1 . . . . 481 LEU CA . 19150 1 77 . 1 1 40 40 LEU CB C 13 42.484 0.000 . 1 . . . . 481 LEU CB . 19150 1 78 . 1 1 40 40 LEU N N 15 122.168 0.000 . 1 . . . . 481 LEU N . 19150 1 79 . 1 1 41 41 ARG H H 1 8.372 0.000 . 1 . . . . 482 ARG H . 19150 1 80 . 1 1 41 41 ARG HA H 1 4.091 0.000 . 1 . . . . 482 ARG HA . 19150 1 81 . 1 1 41 41 ARG C C 13 178.905 0.000 . 1 . . . . 482 ARG C . 19150 1 82 . 1 1 41 41 ARG CA C 13 61.007 0.000 . 1 . . . . 482 ARG CA . 19150 1 83 . 1 1 41 41 ARG CB C 13 29.649 0.000 . 1 . . . . 482 ARG CB . 19150 1 84 . 1 1 41 41 ARG N N 15 118.400 0.000 . 1 . . . . 482 ARG N . 19150 1 85 . 1 1 42 42 THR H H 1 8.565 0.000 . 1 . . . . 483 THR H . 19150 1 86 . 1 1 42 42 THR HA H 1 3.841 0.000 . 1 . . . . 483 THR HA . 19150 1 87 . 1 1 42 42 THR C C 13 177.221 0.000 . 1 . . . . 483 THR C . 19150 1 88 . 1 1 42 42 THR CA C 13 66.874 0.000 . 1 . . . . 483 THR CA . 19150 1 89 . 1 1 42 42 THR CB C 13 67.974 0.000 . 1 . . . . 483 THR CB . 19150 1 90 . 1 1 42 42 THR N N 15 115.886 0.000 . 1 . . . . 483 THR N . 19150 1 91 . 1 1 43 43 LEU H H 1 8.248 0.000 . 1 . . . . 484 LEU H . 19150 1 92 . 1 1 43 43 LEU HA H 1 3.771 0.000 . 1 . . . . 484 LEU HA . 19150 1 93 . 1 1 43 43 LEU C C 13 178.126 0.000 . 1 . . . . 484 LEU C . 19150 1 94 . 1 1 43 43 LEU CA C 13 59.206 0.000 . 1 . . . . 484 LEU CA . 19150 1 95 . 1 1 43 43 LEU CB C 13 41.328 0.000 . 1 . . . . 484 LEU CB . 19150 1 96 . 1 1 43 43 LEU N N 15 125.082 0.000 . 1 . . . . 484 LEU N . 19150 1 97 . 1 1 44 44 PHE H H 1 8.497 0.000 . 1 . . . . 485 PHE H . 19150 1 98 . 1 1 44 44 PHE HA H 1 4.354 0.000 . 1 . . . . 485 PHE HA . 19150 1 99 . 1 1 44 44 PHE C C 13 179.498 0.000 . 1 . . . . 485 PHE C . 19150 1 100 . 1 1 44 44 PHE CA C 13 60.943 0.000 . 1 . . . . 485 PHE CA . 19150 1 101 . 1 1 44 44 PHE CB C 13 38.722 0.000 . 1 . . . . 485 PHE CB . 19150 1 102 . 1 1 44 44 PHE N N 15 116.195 0.000 . 1 . . . . 485 PHE N . 19150 1 103 . 1 1 45 45 ARG H H 1 8.649 0.000 . 1 . . . . 486 ARG H . 19150 1 104 . 1 1 45 45 ARG HA H 1 4.139 0.000 . 1 . . . . 486 ARG HA . 19150 1 105 . 1 1 45 45 ARG C C 13 177.004 0.000 . 1 . . . . 486 ARG C . 19150 1 106 . 1 1 45 45 ARG CA C 13 60.221 0.000 . 1 . . . . 486 ARG CA . 19150 1 107 . 1 1 45 45 ARG CB C 13 30.548 0.000 . 1 . . . . 486 ARG CB . 19150 1 108 . 1 1 45 45 ARG N N 15 123.210 0.000 . 1 . . . . 486 ARG N . 19150 1 109 . 1 1 46 46 THR H H 1 8.507 0.000 . 1 . . . . 487 THR H . 19150 1 110 . 1 1 46 46 THR HA H 1 4.252 0.000 . 1 . . . . 487 THR HA . 19150 1 111 . 1 1 46 46 THR C C 13 175.637 0.000 . 1 . . . . 487 THR C . 19150 1 112 . 1 1 46 46 THR CA C 13 66.769 0.000 . 1 . . . . 487 THR CA . 19150 1 113 . 1 1 46 46 THR CB C 13 69.102 0.000 . 1 . . . . 487 THR CB . 19150 1 114 . 1 1 46 46 THR N N 15 114.702 0.000 . 1 . . . . 487 THR N . 19150 1 115 . 1 1 47 47 ALA H H 1 8.710 0.000 . 1 . . . . 488 ALA H . 19150 1 116 . 1 1 47 47 ALA HA H 1 3.732 0.000 . 1 . . . . 488 ALA HA . 19150 1 117 . 1 1 47 47 ALA C C 13 178.358 0.000 . 1 . . . . 488 ALA C . 19150 1 118 . 1 1 47 47 ALA CA C 13 56.212 0.000 . 1 . . . . 488 ALA CA . 19150 1 119 . 1 1 47 47 ALA CB C 13 18.561 0.000 . 1 . . . . 488 ALA CB . 19150 1 120 . 1 1 47 47 ALA N N 15 119.297 0.000 . 1 . . . . 488 ALA N . 19150 1 121 . 1 1 48 48 THR H H 1 7.809 0.000 . 1 . . . . 489 THR H . 19150 1 122 . 1 1 48 48 THR HA H 1 3.950 0.000 . 1 . . . . 489 THR HA . 19150 1 123 . 1 1 48 48 THR C C 13 176.783 0.000 . 1 . . . . 489 THR C . 19150 1 124 . 1 1 48 48 THR CA C 13 65.496 0.000 . 1 . . . . 489 THR CA . 19150 1 125 . 1 1 48 48 THR CB C 13 67.941 0.000 . 1 . . . . 489 THR CB . 19150 1 126 . 1 1 48 48 THR N N 15 102.79 0.000 . 1 . . . . 489 THR N . 19150 1 127 . 1 1 49 49 GLN H H 1 8.356 0.000 . 1 . . . . 490 GLN H . 19150 1 128 . 1 1 49 49 GLN HA H 1 4.429 0.000 . 1 . . . . 490 GLN HA . 19150 1 129 . 1 1 49 49 GLN C C 13 179.566 0.000 . 1 . . . . 490 GLN C . 19150 1 130 . 1 1 49 49 GLN CA C 13 59.516 0.000 . 1 . . . . 490 GLN CA . 19150 1 131 . 1 1 49 49 GLN CB C 13 29.935 0.000 . 1 . . . . 490 GLN CB . 19150 1 132 . 1 1 49 49 GLN N N 15 122.674 0.000 . 1 . . . . 490 GLN N . 19150 1 133 . 1 1 50 50 GLU H H 1 8.528 0.000 . 1 . . . . 491 GLU H . 19150 1 134 . 1 1 50 50 GLU HA H 1 4.245 0.000 . 1 . . . . 491 GLU HA . 19150 1 135 . 1 1 50 50 GLU C C 13 180.843 0.000 . 1 . . . . 491 GLU C . 19150 1 136 . 1 1 50 50 GLU CA C 13 58.925 0.000 . 1 . . . . 491 GLU CA . 19150 1 137 . 1 1 50 50 GLU CB C 13 29.188 0.000 . 1 . . . . 491 GLU CB . 19150 1 138 . 1 1 50 50 GLU N N 15 115.273 0.000 . 1 . . . . 491 GLU N . 19150 1 139 . 1 1 51 51 LEU H H 1 7.683 0.000 . 1 . . . . 492 LEU H . 19150 1 140 . 1 1 51 51 LEU C C 13 177.958 0.000 . 1 . . . . 492 LEU C . 19150 1 141 . 1 1 51 51 LEU CA C 13 58.128 0.000 . 1 . . . . 492 LEU CA . 19150 1 142 . 1 1 51 51 LEU CB C 13 42.558 0.000 . 1 . . . . 492 LEU CB . 19150 1 143 . 1 1 51 51 LEU N N 15 118.333 0.000 . 1 . . . . 492 LEU N . 19150 1 144 . 1 1 52 52 ARG H H 1 8.207 0.000 . 1 . . . . 493 ARG H . 19150 1 145 . 1 1 52 52 ARG HA H 1 4.088 0.000 . 1 . . . . 493 ARG HA . 19150 1 146 . 1 1 52 52 ARG C C 13 179.009 0.000 . 1 . . . . 493 ARG C . 19150 1 147 . 1 1 52 52 ARG CA C 13 60.540 0.000 . 1 . . . . 493 ARG CA . 19150 1 148 . 1 1 52 52 ARG N N 15 120.535 0.000 . 1 . . . . 493 ARG N . 19150 1 149 . 1 1 53 53 ARG H H 1 7.950 0.000 . 1 . . . . 494 ARG H . 19150 1 150 . 1 1 53 53 ARG HA H 1 4.228 0.000 . 1 . . . . 494 ARG HA . 19150 1 151 . 1 1 53 53 ARG C C 13 178.967 0.000 . 1 . . . . 494 ARG C . 19150 1 152 . 1 1 53 53 ARG CA C 13 59.072 0.000 . 1 . . . . 494 ARG CA . 19150 1 153 . 1 1 53 53 ARG CB C 13 30.370 0.000 . 1 . . . . 494 ARG CB . 19150 1 154 . 1 1 53 53 ARG N N 15 116.518 0.000 . 1 . . . . 494 ARG N . 19150 1 155 . 1 1 54 54 PHE H H 1 8.349 0.000 . 1 . . . . 495 PHE H . 19150 1 156 . 1 1 54 54 PHE HA H 1 4.332 0.000 . 1 . . . . 495 PHE HA . 19150 1 157 . 1 1 54 54 PHE C C 13 176.999 0.000 . 1 . . . . 495 PHE C . 19150 1 158 . 1 1 54 54 PHE CA C 13 60.968 0.000 . 1 . . . . 495 PHE CA . 19150 1 159 . 1 1 54 54 PHE CB C 13 40.402 0.000 . 1 . . . . 495 PHE CB . 19150 1 160 . 1 1 54 54 PHE N N 15 120.539 0.000 . 1 . . . . 495 PHE N . 19150 1 161 . 1 1 55 55 LEU H H 1 8.356 0.000 . 1 . . . . 496 LEU H . 19150 1 162 . 1 1 55 55 LEU HA H 1 4.145 0.000 . 1 . . . . 496 LEU HA . 19150 1 163 . 1 1 55 55 LEU C C 13 176.568 0.000 . 1 . . . . 496 LEU C . 19150 1 164 . 1 1 55 55 LEU CA C 13 54.921 0.000 . 1 . . . . 496 LEU CA . 19150 1 165 . 1 1 55 55 LEU CB C 13 43.383 0.000 . 1 . . . . 496 LEU CB . 19150 1 166 . 1 1 55 55 LEU N N 15 114.881 0.000 . 1 . . . . 496 LEU N . 19150 1 167 . 1 1 56 56 LYS H H 1 8.055 0.000 . 1 . . . . 497 LYS H . 19150 1 168 . 1 1 56 56 LYS HA H 1 4.128 0.000 . 1 . . . . 497 LYS HA . 19150 1 169 . 1 1 56 56 LYS C C 13 176.494 0.000 . 1 . . . . 497 LYS C . 19150 1 170 . 1 1 56 56 LYS CA C 13 57.125 0.000 . 1 . . . . 497 LYS CA . 19150 1 171 . 1 1 56 56 LYS CB C 13 29.451 0.000 . 1 . . . . 497 LYS CB . 19150 1 172 . 1 1 56 56 LYS N N 15 118.756 0.000 . 1 . . . . 497 LYS N . 19150 1 173 . 1 1 57 57 CYS H H 1 7.735 0.000 . 1 . . . . 498 CYS H . 19150 1 174 . 1 1 57 57 CYS HA H 1 5.895 0.000 . 1 . . . . 498 CYS HA . 19150 1 175 . 1 1 57 57 CYS C C 13 173.179 0.000 . 1 . . . . 498 CYS C . 19150 1 176 . 1 1 57 57 CYS CA C 13 55.514 0.000 . 1 . . . . 498 CYS CA . 19150 1 177 . 1 1 57 57 CYS CB C 13 29.766 0.000 . 1 . . . . 498 CYS CB . 19150 1 178 . 1 1 57 57 CYS N N 15 113.604 0.000 . 1 . . . . 498 CYS N . 19150 1 179 . 1 1 58 58 ASP H H 1 7.967 0.000 . 1 . . . . 499 ASP H . 19150 1 180 . 1 1 58 58 ASP HA H 1 5.195 0.000 . 1 . . . . 499 ASP HA . 19150 1 181 . 1 1 58 58 ASP C C 13 175.345 0.000 . 1 . . . . 499 ASP C . 19150 1 182 . 1 1 58 58 ASP CA C 13 57.448 0.000 . 1 . . . . 499 ASP CA . 19150 1 183 . 1 1 58 58 ASP N N 15 117.127 0.000 . 1 . . . . 499 ASP N . 19150 1 184 . 1 1 59 59 ARG H H 1 8.059 0.000 . 1 . . . . 500 ARG H . 19150 1 185 . 1 1 59 59 ARG HA H 1 5.601 0.000 . 1 . . . . 500 ARG HA . 19150 1 186 . 1 1 59 59 ARG C C 13 174.958 0.000 . 1 . . . . 500 ARG C . 19150 1 187 . 1 1 59 59 ARG CA C 13 55.582 0.000 . 1 . . . . 500 ARG CA . 19150 1 188 . 1 1 59 59 ARG CB C 13 35.381 0.000 . 1 . . . . 500 ARG CB . 19150 1 189 . 1 1 59 59 ARG N N 15 119.747 0.000 . 1 . . . . 500 ARG N . 19150 1 190 . 1 1 60 60 VAL H H 1 9.331 0.000 . 1 . . . . 501 VAL H . 19150 1 191 . 1 1 60 60 VAL HA H 1 5.367 0.000 . 1 . . . . 501 VAL HA . 19150 1 192 . 1 1 60 60 VAL C C 13 174.839 0.000 . 1 . . . . 501 VAL C . 19150 1 193 . 1 1 60 60 VAL CA C 13 62.148 0.000 . 1 . . . . 501 VAL CA . 19150 1 194 . 1 1 60 60 VAL CB C 13 35.570 0.000 . 1 . . . . 501 VAL CB . 19150 1 195 . 1 1 60 60 VAL N N 15 128.693 0.000 . 1 . . . . 501 VAL N . 19150 1 196 . 1 1 61 61 VAL H H 1 9.526 0.000 . 1 . . . . 502 VAL H . 19150 1 197 . 1 1 61 61 VAL HA H 1 5.378 0.000 . 1 . . . . 502 VAL HA . 19150 1 198 . 1 1 61 61 VAL C C 13 173.876 0.000 . 1 . . . . 502 VAL C . 19150 1 199 . 1 1 61 61 VAL CA C 13 58.916 0.000 . 1 . . . . 502 VAL CA . 19150 1 200 . 1 1 61 61 VAL CB C 13 35.799 0.000 . 1 . . . . 502 VAL CB . 19150 1 201 . 1 1 61 61 VAL N N 15 121.541 0.000 . 1 . . . . 502 VAL N . 19150 1 202 . 1 1 62 62 VAL H H 1 8.457 0.000 . 1 . . . . 503 VAL H . 19150 1 203 . 1 1 62 62 VAL HA H 1 4.710 0.000 . 1 . . . . 503 VAL HA . 19150 1 204 . 1 1 62 62 VAL C C 13 173.158 0.000 . 1 . . . . 503 VAL C . 19150 1 205 . 1 1 62 62 VAL CA C 13 61.828 0.000 . 1 . . . . 503 VAL CA . 19150 1 206 . 1 1 62 62 VAL CB C 13 32.777 0.000 . 1 . . . . 503 VAL CB . 19150 1 207 . 1 1 62 62 VAL N N 15 120.093 0.000 . 1 . . . . 503 VAL N . 19150 1 208 . 1 1 63 63 TYR H H 1 9.216 0.000 . 1 . . . . 504 TYR H . 19150 1 209 . 1 1 63 63 TYR C C 13 172.955 0.000 . 1 . . . . 504 TYR C . 19150 1 210 . 1 1 63 63 TYR CA C 13 55.805 0.000 . 1 . . . . 504 TYR CA . 19150 1 211 . 1 1 63 63 TYR N N 15 132.164 0.000 . 1 . . . . 504 TYR N . 19150 1 212 . 1 1 64 64 GLN H H 1 8.404 0.000 . 1 . . . . 505 GLN H . 19150 1 213 . 1 1 64 64 GLN HA H 1 3.684 0.000 . 1 . . . . 505 GLN HA . 19150 1 214 . 1 1 64 64 GLN C C 13 173.941 0.000 . 1 . . . . 505 GLN C . 19150 1 215 . 1 1 64 64 GLN CA C 13 54.259 0.000 . 1 . . . . 505 GLN CA . 19150 1 216 . 1 1 64 64 GLN CB C 13 31.793 0.000 . 1 . . . . 505 GLN CB . 19150 1 217 . 1 1 64 64 GLN N N 15 128.378 0.000 . 1 . . . . 505 GLN N . 19150 1 218 . 1 1 65 65 PHE H H 1 7.447 0.000 . 1 . . . . 506 PHE H . 19150 1 219 . 1 1 65 65 PHE HA H 1 4.800 0.000 . 1 . . . . 506 PHE HA . 19150 1 220 . 1 1 65 65 PHE C C 13 176.089 0.000 . 1 . . . . 506 PHE C . 19150 1 221 . 1 1 65 65 PHE CA C 13 58.291 0.000 . 1 . . . . 506 PHE CA . 19150 1 222 . 1 1 65 65 PHE CB C 13 40.418 0.000 . 1 . . . . 506 PHE CB . 19150 1 223 . 1 1 65 65 PHE N N 15 119.866 0.000 . 1 . . . . 506 PHE N . 19150 1 224 . 1 1 66 66 HIS H H 1 8.891 0.000 . 1 . . . . 507 HIS H . 19150 1 225 . 1 1 66 66 HIS HA H 1 5.713 0.000 . 1 . . . . 507 HIS HA . 19150 1 226 . 1 1 66 66 HIS CA C 13 54.322 0.000 . 1 . . . . 507 HIS CA . 19150 1 227 . 1 1 66 66 HIS CB C 13 29.957 0.000 . 1 . . . . 507 HIS CB . 19150 1 228 . 1 1 66 66 HIS N N 15 123.493 0.000 . 1 . . . . 507 HIS N . 19150 1 229 . 1 1 68 68 ASP H H 1 7.632 0.000 . 1 . . . . 509 ASP H . 19150 1 230 . 1 1 68 68 ASP HA H 1 4.504 0.000 . 1 . . . . 509 ASP HA . 19150 1 231 . 1 1 68 68 ASP C C 13 176.082 0.000 . 1 . . . . 509 ASP C . 19150 1 232 . 1 1 68 68 ASP CA C 13 52.866 0.000 . 1 . . . . 509 ASP CA . 19150 1 233 . 1 1 68 68 ASP CB C 13 39.717 0.000 . 1 . . . . 509 ASP CB . 19150 1 234 . 1 1 68 68 ASP N N 15 113.397 0.000 . 1 . . . . 509 ASP N . 19150 1 235 . 1 1 69 69 TRP H H 1 8.054 0.000 . 1 . . . . 510 TRP H . 19150 1 236 . 1 1 69 69 TRP HA H 1 3.959 0.000 . 1 . . . . 510 TRP HA . 19150 1 237 . 1 1 69 69 TRP C C 13 176.416 0.000 . 1 . . . . 510 TRP C . 19150 1 238 . 1 1 69 69 TRP CA C 13 61.245 0.000 . 1 . . . . 510 TRP CA . 19150 1 239 . 1 1 69 69 TRP CB C 13 25.964 0.000 . 1 . . . . 510 TRP CB . 19150 1 240 . 1 1 69 69 TRP N N 15 110.731 0.000 . 1 . . . . 510 TRP N . 19150 1 241 . 1 1 70 70 SER H H 1 7.811 0.000 . 1 . . . . 511 SER H . 19150 1 242 . 1 1 70 70 SER HA H 1 4.547 0.000 . 1 . . . . 511 SER HA . 19150 1 243 . 1 1 70 70 SER C C 13 172.938 0.000 . 1 . . . . 511 SER C . 19150 1 244 . 1 1 70 70 SER CA C 13 61.394 0.000 . 1 . . . . 511 SER CA . 19150 1 245 . 1 1 70 70 SER CB C 13 64.054 0.000 . 1 . . . . 511 SER CB . 19150 1 246 . 1 1 70 70 SER N N 15 112.389 0.000 . 1 . . . . 511 SER N . 19150 1 247 . 1 1 71 71 GLY H H 1 7.771 0.000 . 1 . . . . 512 GLY H . 19150 1 248 . 1 1 71 71 GLY HA2 H 1 4.030 0.000 . 2 . . . . 512 GLY HA2 . 19150 1 249 . 1 1 71 71 GLY HA3 H 1 3.435 0.000 . 2 . . . . 512 GLY HA3 . 19150 1 250 . 1 1 71 71 GLY C C 13 170.943 0.000 . 1 . . . . 512 GLY C . 19150 1 251 . 1 1 71 71 GLY CA C 13 45.722 0.000 . 1 . . . . 512 GLY CA . 19150 1 252 . 1 1 71 71 GLY N N 15 107.683 0.000 . 1 . . . . 512 GLY N . 19150 1 253 . 1 1 72 72 GLU H H 1 6.972 0.000 . 1 . . . . 513 GLU H . 19150 1 254 . 1 1 72 72 GLU HA H 1 4.393 0.000 . 1 . . . . 513 GLU HA . 19150 1 255 . 1 1 72 72 GLU C C 13 174.048 0.000 . 1 . . . . 513 GLU C . 19150 1 256 . 1 1 72 72 GLU CA C 13 54.680 0.000 . 1 . . . . 513 GLU CA . 19150 1 257 . 1 1 72 72 GLU CB C 13 33.136 0.000 . 1 . . . . 513 GLU CB . 19150 1 258 . 1 1 72 72 GLU N N 15 113.638 0.000 . 1 . . . . 513 GLU N . 19150 1 259 . 1 1 73 73 VAL H H 1 8.734 0.000 . 1 . . . . 514 VAL H . 19150 1 260 . 1 1 73 73 VAL HA H 1 3.974 0.000 . 1 . . . . 514 VAL HA . 19150 1 261 . 1 1 73 73 VAL C C 13 175.564 0.000 . 1 . . . . 514 VAL C . 19150 1 262 . 1 1 73 73 VAL CA C 13 63.551 0.000 . 1 . . . . 514 VAL CA . 19150 1 263 . 1 1 73 73 VAL CB C 13 31.226 0.000 . 1 . . . . 514 VAL CB . 19150 1 264 . 1 1 73 73 VAL N N 15 123.519 0.000 . 1 . . . . 514 VAL N . 19150 1 265 . 1 1 74 74 ILE H H 1 8.152 0.000 . 1 . . . . 515 ILE H . 19150 1 266 . 1 1 74 74 ILE HA H 1 4.402 0.000 . 1 . . . . 515 ILE HA . 19150 1 267 . 1 1 74 74 ILE C C 13 174.812 0.000 . 1 . . . . 515 ILE C . 19150 1 268 . 1 1 74 74 ILE CA C 13 60.514 0.000 . 1 . . . . 515 ILE CA . 19150 1 269 . 1 1 74 74 ILE CB C 13 39.258 0.000 . 1 . . . . 515 ILE CB . 19150 1 270 . 1 1 74 74 ILE N N 15 120.685 0.000 . 1 . . . . 515 ILE N . 19150 1 271 . 1 1 75 75 ALA H H 1 7.300 0.000 . 1 . . . . 516 ALA H . 19150 1 272 . 1 1 75 75 ALA HA H 1 5.185 0.000 . 1 . . . . 516 ALA HA . 19150 1 273 . 1 1 75 75 ALA C C 13 175.040 0.000 . 1 . . . . 516 ALA C . 19150 1 274 . 1 1 75 75 ALA CA C 13 51.261 0.000 . 1 . . . . 516 ALA CA . 19150 1 275 . 1 1 75 75 ALA CB C 13 22.674 0.000 . 1 . . . . 516 ALA CB . 19150 1 276 . 1 1 75 75 ALA N N 15 119.935 0.000 . 1 . . . . 516 ALA N . 19150 1 277 . 1 1 76 76 GLU H H 1 8.868 0.000 . 1 . . . . 517 GLU H . 19150 1 278 . 1 1 76 76 GLU HA H 1 5.637 0.000 . 1 . . . . 517 GLU HA . 19150 1 279 . 1 1 76 76 GLU C C 13 174.259 0.000 . 1 . . . . 517 GLU C . 19150 1 280 . 1 1 76 76 GLU CA C 13 54.664 0.000 . 1 . . . . 517 GLU CA . 19150 1 281 . 1 1 76 76 GLU CB C 13 34.227 0.000 . 1 . . . . 517 GLU CB . 19150 1 282 . 1 1 76 76 GLU N N 15 118.715 0.000 . 1 . . . . 517 GLU N . 19150 1 283 . 1 1 77 77 SER H H 1 9.024 0.000 . 1 . . . . 518 SER H . 19150 1 284 . 1 1 77 77 SER HA H 1 5.398 0.000 . 1 . . . . 518 SER HA . 19150 1 285 . 1 1 77 77 SER CA C 13 56.861 0.000 . 1 . . . . 518 SER CA . 19150 1 286 . 1 1 77 77 SER N N 15 117.347 0.000 . 1 . . . . 518 SER N . 19150 1 287 . 1 1 78 78 VAL H H 1 9.202 0.000 . 1 . . . . 519 VAL H . 19150 1 288 . 1 1 78 78 VAL HA H 1 5.233 0.000 . 1 . . . . 519 VAL HA . 19150 1 289 . 1 1 78 78 VAL C C 13 173.586 0.000 . 1 . . . . 519 VAL C . 19150 1 290 . 1 1 78 78 VAL CA C 13 59.477 0.000 . 1 . . . . 519 VAL CA . 19150 1 291 . 1 1 78 78 VAL CB C 13 35.865 0.000 . 1 . . . . 519 VAL CB . 19150 1 292 . 1 1 78 78 VAL N N 15 127.520 0.000 . 1 . . . . 519 VAL N . 19150 1 293 . 1 1 79 79 GLY H H 1 8.577 0.000 . 1 . . . . 520 GLY H . 19150 1 294 . 1 1 79 79 GLY C C 13 172.363 0.000 . 1 . . . . 520 GLY C . 19150 1 295 . 1 1 79 79 GLY CA C 13 44.698 0.000 . 1 . . . . 520 GLY CA . 19150 1 296 . 1 1 79 79 GLY N N 15 110.813 0.000 . 1 . . . . 520 GLY N . 19150 1 297 . 1 1 80 80 ALA H H 1 8.353 0.000 . 1 . . . . 521 ALA H . 19150 1 298 . 1 1 80 80 ALA HA H 1 3.840 0.000 . 1 . . . . 521 ALA HA . 19150 1 299 . 1 1 80 80 ALA C C 13 178.549 0.000 . 1 . . . . 521 ALA C . 19150 1 300 . 1 1 80 80 ALA CA C 13 53.443 0.000 . 1 . . . . 521 ALA CA . 19150 1 301 . 1 1 80 80 ALA CB C 13 18.872 0.000 . 1 . . . . 521 ALA CB . 19150 1 302 . 1 1 80 80 ALA N N 15 120.278 0.000 . 1 . . . . 521 ALA N . 19150 1 303 . 1 1 81 81 GLY H H 1 8.713 0.000 . 1 . . . . 522 GLY H . 19150 1 304 . 1 1 81 81 GLY HA2 H 1 3.625 0.000 . 2 . . . . 522 GLY HA2 . 19150 1 305 . 1 1 81 81 GLY HA3 H 1 3.218 0.000 . 2 . . . . 522 GLY HA3 . 19150 1 306 . 1 1 81 81 GLY C C 13 173.536 0.000 . 1 . . . . 522 GLY C . 19150 1 307 . 1 1 81 81 GLY CA C 13 44.875 0.000 . 1 . . . . 522 GLY CA . 19150 1 308 . 1 1 81 81 GLY N N 15 108.404 0.000 . 1 . . . . 522 GLY N . 19150 1 309 . 1 1 82 82 TRP H H 1 6.658 0.000 . 1 . . . . 523 TRP H . 19150 1 310 . 1 1 82 82 TRP HA H 1 5.231 0.000 . 1 . . . . 523 TRP HA . 19150 1 311 . 1 1 82 82 TRP C C 13 176.154 0.000 . 1 . . . . 523 TRP C . 19150 1 312 . 1 1 82 82 TRP CA C 13 53.508 0.000 . 1 . . . . 523 TRP CA . 19150 1 313 . 1 1 82 82 TRP CB C 13 31.016 0.000 . 1 . . . . 523 TRP CB . 19150 1 314 . 1 1 82 82 TRP N N 15 118.535 0.000 . 1 . . . . 523 TRP N . 19150 1 315 . 1 1 83 83 SER H H 1 9.634 0.000 . 1 . . . . 524 SER H . 19150 1 316 . 1 1 83 83 SER HA H 1 4.431 0.000 . 1 . . . . 524 SER HA . 19150 1 317 . 1 1 83 83 SER CA C 13 59.344 0.000 . 1 . . . . 524 SER CA . 19150 1 318 . 1 1 83 83 SER CB C 13 63.946 0.000 . 1 . . . . 524 SER CB . 19150 1 319 . 1 1 83 83 SER N N 15 119.218 0.000 . 1 . . . . 524 SER N . 19150 1 320 . 1 1 84 84 SER H H 1 9.230 0.000 . 1 . . . . 525 SER H . 19150 1 321 . 1 1 84 84 SER HA H 1 4.437 0.000 . 1 . . . . 525 SER HA . 19150 1 322 . 1 1 84 84 SER C C 13 174.012 0.000 . 1 . . . . 525 SER C . 19150 1 323 . 1 1 84 84 SER CA C 13 58.858 0.000 . 1 . . . . 525 SER CA . 19150 1 324 . 1 1 84 84 SER CB C 13 64.058 0.000 . 1 . . . . 525 SER CB . 19150 1 325 . 1 1 84 84 SER N N 15 119.815 0.000 . 1 . . . . 525 SER N . 19150 1 326 . 1 1 85 85 LEU H H 1 11.165 0.000 . 1 . . . . 526 LEU H . 19150 1 327 . 1 1 85 85 LEU HA H 1 4.300 0.000 . 1 . . . . 526 LEU HA . 19150 1 328 . 1 1 85 85 LEU C C 13 178.014 0.000 . 1 . . . . 526 LEU C . 19150 1 329 . 1 1 85 85 LEU CA C 13 56.377 0.000 . 1 . . . . 526 LEU CA . 19150 1 330 . 1 1 85 85 LEU N N 15 128.321 0.000 . 1 . . . . 526 LEU N . 19150 1 331 . 1 1 86 86 VAL H H 1 7.922 0.000 . 1 . . . . 527 VAL H . 19150 1 332 . 1 1 86 86 VAL HA H 1 3.848 0.000 . 1 . . . . 527 VAL HA . 19150 1 333 . 1 1 86 86 VAL CA C 13 62.451 0.000 . 1 . . . . 527 VAL CA . 19150 1 334 . 1 1 86 86 VAL CB C 13 32.597 0.000 . 1 . . . . 527 VAL CB . 19150 1 335 . 1 1 86 86 VAL N N 15 120.357 0.000 . 1 . . . . 527 VAL N . 19150 1 336 . 1 1 87 87 GLU H H 1 8.205 0.000 . 1 . . . . 528 GLU H . 19150 1 337 . 1 1 87 87 GLU HA H 1 4.204 0.000 . 1 . . . . 528 GLU HA . 19150 1 338 . 1 1 87 87 GLU C C 13 176.191 0.000 . 1 . . . . 528 GLU C . 19150 1 339 . 1 1 87 87 GLU CA C 13 56.514 0.000 . 1 . . . . 528 GLU CA . 19150 1 340 . 1 1 87 87 GLU CB C 13 30.440 0.000 . 1 . . . . 528 GLU CB . 19150 1 341 . 1 1 87 87 GLU N N 15 124.784 0.000 . 1 . . . . 528 GLU N . 19150 1 342 . 1 1 88 88 MET H H 1 8.259 0.000 . 1 . . . . 529 MET H . 19150 1 343 . 1 1 88 88 MET HA H 1 4.543 0.000 . 1 . . . . 529 MET HA . 19150 1 344 . 1 1 88 88 MET C C 13 176.113 0.000 . 1 . . . . 529 MET C . 19150 1 345 . 1 1 88 88 MET CA C 13 55.308 0.000 . 1 . . . . 529 MET CA . 19150 1 346 . 1 1 88 88 MET CB C 13 33.602 0.000 . 1 . . . . 529 MET CB . 19150 1 347 . 1 1 88 88 MET N N 15 122.366 0.000 . 1 . . . . 529 MET N . 19150 1 348 . 1 1 89 89 GLN H H 1 8.566 0.000 . 1 . . . . 530 GLN H . 19150 1 349 . 1 1 89 89 GLN HA H 1 4.337 0.000 . 1 . . . . 530 GLN HA . 19150 1 350 . 1 1 89 89 GLN C C 13 176.168 0.000 . 1 . . . . 530 GLN C . 19150 1 351 . 1 1 89 89 GLN CA C 13 56.346 0.000 . 1 . . . . 530 GLN CA . 19150 1 352 . 1 1 89 89 GLN CB C 13 29.363 0.000 . 1 . . . . 530 GLN CB . 19150 1 353 . 1 1 89 89 GLN N N 15 121.373 0.000 . 1 . . . . 530 GLN N . 19150 1 354 . 1 1 90 90 GLU H H 1 8.491 0.000 . 1 . . . . 531 GLU H . 19150 1 355 . 1 1 90 90 GLU C C 13 176.638 0.000 . 1 . . . . 531 GLU C . 19150 1 356 . 1 1 90 90 GLU CA C 13 56.658 0.000 . 1 . . . . 531 GLU CA . 19150 1 357 . 1 1 90 90 GLU CB C 13 30.225 0.000 . 1 . . . . 531 GLU CB . 19150 1 358 . 1 1 90 90 GLU N N 15 121.744 0.000 . 1 . . . . 531 GLU N . 19150 1 359 . 1 1 91 91 GLN H H 1 8.467 0.000 . 1 . . . . 532 GLN H . 19150 1 360 . 1 1 91 91 GLN HA H 1 4.349 0.000 . 1 . . . . 532 GLN HA . 19150 1 361 . 1 1 91 91 GLN C C 13 175.751 0.000 . 1 . . . . 532 GLN C . 19150 1 362 . 1 1 91 91 GLN CA C 13 56.288 0.000 . 1 . . . . 532 GLN CA . 19150 1 363 . 1 1 91 91 GLN CB C 13 29.715 0.000 . 1 . . . . 532 GLN CB . 19150 1 364 . 1 1 91 91 GLN N N 15 120.992 0.000 . 1 . . . . 532 GLN N . 19150 1 365 . 1 1 92 92 ASP H H 1 8.441 0.000 . 1 . . . . 533 ASP H . 19150 1 366 . 1 1 92 92 ASP HA H 1 4.568 0.000 . 1 . . . . 533 ASP HA . 19150 1 367 . 1 1 92 92 ASP C C 13 176.784 0.000 . 1 . . . . 533 ASP C . 19150 1 368 . 1 1 92 92 ASP CA C 13 54.891 0.000 . 1 . . . . 533 ASP CA . 19150 1 369 . 1 1 92 92 ASP CB C 13 41.101 0.000 . 1 . . . . 533 ASP CB . 19150 1 370 . 1 1 92 92 ASP N N 15 120.923 0.000 . 1 . . . . 533 ASP N . 19150 1 371 . 1 1 93 93 GLY H H 1 8.351 0.000 . 1 . . . . 534 GLY H . 19150 1 372 . 1 1 93 93 GLY HA2 H 1 4.065 0.000 . 2 . . . . 534 GLY HA2 . 19150 1 373 . 1 1 93 93 GLY HA3 H 1 3.862 0.000 . 2 . . . . 534 GLY HA3 . 19150 1 374 . 1 1 93 93 GLY C C 13 174.475 0.000 . 1 . . . . 534 GLY C . 19150 1 375 . 1 1 93 93 GLY CA C 13 45.802 0.000 . 1 . . . . 534 GLY CA . 19150 1 376 . 1 1 93 93 GLY N N 15 108.717 0.000 . 1 . . . . 534 GLY N . 19150 1 377 . 1 1 94 94 ILE H H 1 7.923 0.000 . 1 . . . . 535 ILE H . 19150 1 378 . 1 1 94 94 ILE HA H 1 4.172 0.000 . 1 . . . . 535 ILE HA . 19150 1 379 . 1 1 94 94 ILE C C 13 176.396 0.000 . 1 . . . . 535 ILE C . 19150 1 380 . 1 1 94 94 ILE CA C 13 61.522 0.000 . 1 . . . . 535 ILE CA . 19150 1 381 . 1 1 94 94 ILE CB C 13 38.463 0.000 . 1 . . . . 535 ILE CB . 19150 1 382 . 1 1 94 94 ILE N N 15 120.198 0.000 . 1 . . . . 535 ILE N . 19150 1 383 . 1 1 95 95 LEU H H 1 8.271 0.000 . 1 . . . . 536 LEU H . 19150 1 384 . 1 1 95 95 LEU HA H 1 4.390 0.000 . 1 . . . . 536 LEU HA . 19150 1 385 . 1 1 95 95 LEU C C 13 177.588 0.000 . 1 . . . . 536 LEU C . 19150 1 386 . 1 1 95 95 LEU CA C 13 55.430 0.000 . 1 . . . . 536 LEU CA . 19150 1 387 . 1 1 95 95 LEU CB C 13 42.059 0.000 . 1 . . . . 536 LEU CB . 19150 1 388 . 1 1 95 95 LEU N N 15 124.890 0.000 . 1 . . . . 536 LEU N . 19150 1 389 . 1 1 96 96 LYS H H 1 8.393 0.000 . 1 . . . . 537 LYS H . 19150 1 390 . 1 1 96 96 LYS HA H 1 4.376 0.000 . 1 . . . . 537 LYS HA . 19150 1 391 . 1 1 96 96 LYS C C 13 177.068 0.000 . 1 . . . . 537 LYS C . 19150 1 392 . 1 1 96 96 LYS CA C 13 56.782 0.000 . 1 . . . . 537 LYS CA . 19150 1 393 . 1 1 96 96 LYS CB C 13 32.700 0.000 . 1 . . . . 537 LYS CB . 19150 1 394 . 1 1 96 96 LYS N N 15 122.452 0.000 . 1 . . . . 537 LYS N . 19150 1 395 . 1 1 97 97 THR H H 1 8.035 0.000 . 1 . . . . 538 THR H . 19150 1 396 . 1 1 97 97 THR HA H 1 4.305 0.000 . 1 . . . . 538 THR HA . 19150 1 397 . 1 1 97 97 THR C C 13 175.463 0.000 . 1 . . . . 538 THR C . 19150 1 398 . 1 1 97 97 THR CA C 13 62.416 0.000 . 1 . . . . 538 THR CA . 19150 1 399 . 1 1 97 97 THR CB C 13 69.666 0.000 . 1 . . . . 538 THR CB . 19150 1 400 . 1 1 97 97 THR N N 15 113.538 0.000 . 1 . . . . 538 THR N . 19150 1 401 . 1 1 98 98 GLY H H 1 8.383 0.000 . 1 . . . . 539 GLY H . 19150 1 402 . 1 1 98 98 GLY C C 13 174.405 0.000 . 1 . . . . 539 GLY C . 19150 1 403 . 1 1 98 98 GLY CA C 13 45.479 0.000 . 1 . . . . 539 GLY CA . 19150 1 404 . 1 1 98 98 GLY N N 15 110.379 0.000 . 1 . . . . 539 GLY N . 19150 1 405 . 1 1 106 106 ASN H H 1 8.971 0.000 . 1 . . . . 547 ASN H . 19150 1 406 . 1 1 106 106 ASN HA H 1 5.203 0.000 . 1 . . . . 547 ASN HA . 19150 1 407 . 1 1 106 106 ASN C C 13 173.392 0.000 . 1 . . . . 547 ASN C . 19150 1 408 . 1 1 106 106 ASN CA C 13 52.135 0.000 . 1 . . . . 547 ASN CA . 19150 1 409 . 1 1 106 106 ASN CB C 13 41.893 0.000 . 1 . . . . 547 ASN CB . 19150 1 410 . 1 1 106 106 ASN N N 15 125.127 0.000 . 1 . . . . 547 ASN N . 19150 1 411 . 1 1 107 107 ILE H H 1 8.592 0.000 . 1 . . . . 548 ILE H . 19150 1 412 . 1 1 107 107 ILE HA H 1 4.579 0.000 . 1 . . . . 548 ILE HA . 19150 1 413 . 1 1 107 107 ILE C C 13 174.910 0.000 . 1 . . . . 548 ILE C . 19150 1 414 . 1 1 107 107 ILE CA C 13 59.666 0.000 . 1 . . . . 548 ILE CA . 19150 1 415 . 1 1 107 107 ILE N N 15 124.022 0.000 . 1 . . . . 548 ILE N . 19150 1 416 . 1 1 108 108 LYS H H 1 8.399 0.000 . 1 . . . . 549 LYS H . 19150 1 417 . 1 1 108 108 LYS HA H 1 4.130 0.000 . 1 . . . . 549 LYS HA . 19150 1 418 . 1 1 108 108 LYS C C 13 175.799 0.000 . 1 . . . . 549 LYS C . 19150 1 419 . 1 1 108 108 LYS CA C 13 56.852 0.000 . 1 . . . . 549 LYS CA . 19150 1 420 . 1 1 108 108 LYS CB C 13 33.493 0.000 . 1 . . . . 549 LYS CB . 19150 1 421 . 1 1 108 108 LYS N N 15 128.352 0.000 . 1 . . . . 549 LYS N . 19150 1 422 . 1 1 109 109 ASP H H 1 8.620 0.000 . 1 . . . . 550 ASP H . 19150 1 423 . 1 1 109 109 ASP HA H 1 4.644 0.000 . 1 . . . . 550 ASP HA . 19150 1 424 . 1 1 109 109 ASP C C 13 177.368 0.000 . 1 . . . . 550 ASP C . 19150 1 425 . 1 1 109 109 ASP CA C 13 54.606 0.000 . 1 . . . . 550 ASP CA . 19150 1 426 . 1 1 109 109 ASP CB C 13 41.393 0.000 . 1 . . . . 550 ASP CB . 19150 1 427 . 1 1 109 109 ASP N N 15 125.000 0.000 . 1 . . . . 550 ASP N . 19150 1 428 . 1 1 110 110 TYR H H 1 8.837 0.000 . 1 . . . . 551 TYR H . 19150 1 429 . 1 1 110 110 TYR HA H 1 4.290 0.000 . 1 . . . . 551 TYR HA . 19150 1 430 . 1 1 110 110 TYR C C 13 177.058 0.000 . 1 . . . . 551 TYR C . 19150 1 431 . 1 1 110 110 TYR CA C 13 60.518 0.000 . 1 . . . . 551 TYR CA . 19150 1 432 . 1 1 110 110 TYR CB C 13 38.353 0.000 . 1 . . . . 551 TYR CB . 19150 1 433 . 1 1 110 110 TYR N N 15 126.611 0.000 . 1 . . . . 551 TYR N . 19150 1 434 . 1 1 111 111 GLY H H 1 8.615 0.000 . 1 . . . . 552 GLY H . 19150 1 435 . 1 1 111 111 GLY HA2 H 1 3.896 0.000 . 2 . . . . 552 GLY HA2 . 19150 1 436 . 1 1 111 111 GLY HA3 H 1 3.599 0.000 . 2 . . . . 552 GLY HA3 . 19150 1 437 . 1 1 111 111 GLY C C 13 174.234 0.000 . 1 . . . . 552 GLY C . 19150 1 438 . 1 1 111 111 GLY CA C 13 45.020 0.000 . 1 . . . . 552 GLY CA . 19150 1 439 . 1 1 111 111 GLY N N 15 113.364 0.000 . 1 . . . . 552 GLY N . 19150 1 440 . 1 1 112 112 SER H H 1 7.545 0.000 . 1 . . . . 553 SER H . 19150 1 441 . 1 1 112 112 SER C C 13 172.030 0.000 . 1 . . . . 553 SER C . 19150 1 442 . 1 1 112 112 SER CA C 13 57.346 0.000 . 1 . . . . 553 SER CA . 19150 1 443 . 1 1 112 112 SER CB C 13 62.927 0.000 . 1 . . . . 553 SER CB . 19150 1 444 . 1 1 112 112 SER N N 15 116.764 0.000 . 1 . . . . 553 SER N . 19150 1 445 . 1 1 114 114 VAL H H 1 8.235 0.000 . 1 . . . . 555 VAL H . 19150 1 446 . 1 1 114 114 VAL HA H 1 3.767 0.000 . 1 . . . . 555 VAL HA . 19150 1 447 . 1 1 114 114 VAL C C 13 175.919 0.000 . 1 . . . . 555 VAL C . 19150 1 448 . 1 1 114 114 VAL CA C 13 62.829 0.000 . 1 . . . . 555 VAL CA . 19150 1 449 . 1 1 114 114 VAL CB C 13 32.347 0.000 . 1 . . . . 555 VAL CB . 19150 1 450 . 1 1 114 114 VAL N N 15 122.569 0.000 . 1 . . . . 555 VAL N . 19150 1 451 . 1 1 115 115 LYS H H 1 8.452 0.000 . 1 . . . . 556 LYS H . 19150 1 452 . 1 1 115 115 LYS HA H 1 4.432 0.000 . 1 . . . . 556 LYS HA . 19150 1 453 . 1 1 115 115 LYS C C 13 178.985 0.000 . 1 . . . . 556 LYS C . 19150 1 454 . 1 1 115 115 LYS CA C 13 54.676 0.000 . 1 . . . . 556 LYS CA . 19150 1 455 . 1 1 115 115 LYS CB C 13 33.022 0.000 . 1 . . . . 556 LYS CB . 19150 1 456 . 1 1 115 115 LYS N N 15 129.364 0.000 . 1 . . . . 556 LYS N . 19150 1 457 . 1 1 116 116 ALA H H 1 8.223 0.000 . 1 . . . . 557 ALA H . 19150 1 458 . 1 1 116 116 ALA HA H 1 4.206 0.000 . 1 . . . . 557 ALA HA . 19150 1 459 . 1 1 116 116 ALA C C 13 177.719 0.000 . 1 . . . . 557 ALA C . 19150 1 460 . 1 1 116 116 ALA CA C 13 52.465 0.000 . 1 . . . . 557 ALA CA . 19150 1 461 . 1 1 116 116 ALA CB C 13 19.059 0.000 . 1 . . . . 557 ALA CB . 19150 1 462 . 1 1 116 116 ALA N N 15 125.808 0.000 . 1 . . . . 557 ALA N . 19150 1 463 . 1 1 117 117 ASP H H 1 8.275 0.000 . 1 . . . . 558 ASP H . 19150 1 464 . 1 1 117 117 ASP HA H 1 4.583 0.000 . 1 . . . . 558 ASP HA . 19150 1 465 . 1 1 117 117 ASP C C 13 177.336 0.000 . 1 . . . . 558 ASP C . 19150 1 466 . 1 1 117 117 ASP CA C 13 54.383 0.000 . 1 . . . . 558 ASP CA . 19150 1 467 . 1 1 117 117 ASP CB C 13 41.087 0.000 . 1 . . . . 558 ASP CB . 19150 1 468 . 1 1 117 117 ASP N N 15 122.959 0.000 . 1 . . . . 558 ASP N . 19150 1 469 . 1 1 118 118 ALA H H 1 8.754 0.000 . 1 . . . . 559 ALA H . 19150 1 470 . 1 1 118 118 ALA HA H 1 4.205 0.000 . 1 . . . . 559 ALA HA . 19150 1 471 . 1 1 118 118 ALA C C 13 178.221 0.000 . 1 . . . . 559 ALA C . 19150 1 472 . 1 1 118 118 ALA CA C 13 53.820 0.000 . 1 . . . . 559 ALA CA . 19150 1 473 . 1 1 118 118 ALA CB C 13 18.930 0.000 . 1 . . . . 559 ALA CB . 19150 1 474 . 1 1 118 118 ALA N N 15 130.565 0.000 . 1 . . . . 559 ALA N . 19150 1 475 . 1 1 119 119 ASP H H 1 8.632 0.000 . 1 . . . . 560 ASP H . 19150 1 476 . 1 1 119 119 ASP C C 13 177.792 0.000 . 1 . . . . 560 ASP C . 19150 1 477 . 1 1 119 119 ASP CA C 13 52.688 0.000 . 1 . . . . 560 ASP CA . 19150 1 478 . 1 1 119 119 ASP CB C 13 40.749 0.000 . 1 . . . . 560 ASP CB . 19150 1 479 . 1 1 119 119 ASP N N 15 118.300 0.000 . 1 . . . . 560 ASP N . 19150 1 480 . 1 1 120 120 THR H H 1 8.686 0.000 . 1 . . . . 561 THR H . 19150 1 481 . 1 1 120 120 THR HA H 1 4.706 0.000 . 1 . . . . 561 THR HA . 19150 1 482 . 1 1 120 120 THR C C 13 175.934 0.000 . 1 . . . . 561 THR C . 19150 1 483 . 1 1 120 120 THR CA C 13 61.679 0.000 . 1 . . . . 561 THR CA . 19150 1 484 . 1 1 120 120 THR CB C 13 68.994 0.000 . 1 . . . . 561 THR CB . 19150 1 485 . 1 1 120 120 THR N N 15 116.682 0.000 . 1 . . . . 561 THR N . 19150 1 486 . 1 1 121 121 TYR H H 1 9.062 0.000 . 1 . . . . 562 TYR H . 19150 1 487 . 1 1 121 121 TYR HA H 1 3.891 0.000 . 1 . . . . 562 TYR HA . 19150 1 488 . 1 1 121 121 TYR C C 13 178.616 0.000 . 1 . . . . 562 TYR C . 19150 1 489 . 1 1 121 121 TYR CA C 13 63.301 0.000 . 1 . . . . 562 TYR CA . 19150 1 490 . 1 1 121 121 TYR CB C 13 39.029 0.000 . 1 . . . . 562 TYR CB . 19150 1 491 . 1 1 121 121 TYR N N 15 126.006 0.000 . 1 . . . . 562 TYR N . 19150 1 492 . 1 1 122 122 LEU H H 1 8.838 0.000 . 1 . . . . 563 LEU H . 19150 1 493 . 1 1 122 122 LEU HA H 1 3.657 0.000 . 1 . . . . 563 LEU HA . 19150 1 494 . 1 1 122 122 LEU C C 13 177.214 0.000 . 1 . . . . 563 LEU C . 19150 1 495 . 1 1 122 122 LEU CA C 13 56.477 0.000 . 1 . . . . 563 LEU CA . 19150 1 496 . 1 1 122 122 LEU CB C 13 41.212 0.000 . 1 . . . . 563 LEU CB . 19150 1 497 . 1 1 122 122 LEU N N 15 117.528 0.000 . 1 . . . . 563 LEU N . 19150 1 498 . 1 1 123 123 LYS H H 1 7.217 0.000 . 1 . . . . 564 LYS H . 19150 1 499 . 1 1 123 123 LYS HA H 1 4.443 0.000 . 1 . . . . 564 LYS HA . 19150 1 500 . 1 1 123 123 LYS C C 13 180.203 0.000 . 1 . . . . 564 LYS C . 19150 1 501 . 1 1 123 123 LYS CA C 13 58.724 0.000 . 1 . . . . 564 LYS CA . 19150 1 502 . 1 1 123 123 LYS CB C 13 32.962 0.000 . 1 . . . . 564 LYS CB . 19150 1 503 . 1 1 123 123 LYS N N 15 120.827 0.000 . 1 . . . . 564 LYS N . 19150 1 504 . 1 1 124 124 GLU H H 1 8.515 0.000 . 1 . . . . 565 GLU H . 19150 1 505 . 1 1 124 124 GLU HA H 1 3.909 0.000 . 1 . . . . 565 GLU HA . 19150 1 506 . 1 1 124 124 GLU C C 13 178.384 0.000 . 1 . . . . 565 GLU C . 19150 1 507 . 1 1 124 124 GLU CA C 13 58.935 0.000 . 1 . . . . 565 GLU CA . 19150 1 508 . 1 1 124 124 GLU CB C 13 29.367 0.000 . 1 . . . . 565 GLU CB . 19150 1 509 . 1 1 124 124 GLU N N 15 119.805 0.000 . 1 . . . . 565 GLU N . 19150 1 510 . 1 1 125 125 THR H H 1 7.187 0.000 . 1 . . . . 566 THR H . 19150 1 511 . 1 1 125 125 THR HA H 1 4.077 0.000 . 1 . . . . 566 THR HA . 19150 1 512 . 1 1 125 125 THR C C 13 173.822 0.000 . 1 . . . . 566 THR C . 19150 1 513 . 1 1 125 125 THR CA C 13 60.965 0.000 . 1 . . . . 566 THR CA . 19150 1 514 . 1 1 125 125 THR CB C 13 69.471 0.000 . 1 . . . . 566 THR CB . 19150 1 515 . 1 1 125 125 THR N N 15 104.094 0.000 . 1 . . . . 566 THR N . 19150 1 516 . 1 1 126 126 GLN H H 1 7.232 0.000 . 1 . . . . 567 GLN H . 19150 1 517 . 1 1 126 126 GLN HA H 1 2.674 0.000 . 1 . . . . 567 GLN HA . 19150 1 518 . 1 1 126 126 GLN C C 13 173.409 0.000 . 1 . . . . 567 GLN C . 19150 1 519 . 1 1 126 126 GLN CA C 13 56.405 0.000 . 1 . . . . 567 GLN CA . 19150 1 520 . 1 1 126 126 GLN CB C 13 25.259 0.000 . 1 . . . . 567 GLN CB . 19150 1 521 . 1 1 126 126 GLN N N 15 121.463 0.000 . 1 . . . . 567 GLN N . 19150 1 522 . 1 1 127 127 GLY H H 1 8.730 0.000 . 1 . . . . 568 GLY H . 19150 1 523 . 1 1 127 127 GLY HA2 H 1 3.611 0.000 . 2 . . . . 568 GLY HA2 . 19150 1 524 . 1 1 127 127 GLY HA3 H 1 2.707 0.000 . 2 . . . . 568 GLY HA3 . 19150 1 525 . 1 1 127 127 GLY C C 13 173.422 0.000 . 1 . . . . 568 GLY C . 19150 1 526 . 1 1 127 127 GLY CA C 13 44.717 0.000 . 1 . . . . 568 GLY CA . 19150 1 527 . 1 1 127 127 GLY N N 15 102.21 0.000 . 1 . . . . 568 GLY N . 19150 1 528 . 1 1 128 128 GLY H H 1 7.120 0.000 . 1 . . . . 569 GLY H . 19150 1 529 . 1 1 128 128 GLY HA2 H 1 3.849 0.000 . 2 . . . . 569 GLY HA2 . 19150 1 530 . 1 1 128 128 GLY HA3 H 1 3.592 0.000 . 2 . . . . 569 GLY HA3 . 19150 1 531 . 1 1 128 128 GLY C C 13 176.603 0.000 . 1 . . . . 569 GLY C . 19150 1 532 . 1 1 128 128 GLY CA C 13 45.856 0.000 . 1 . . . . 569 GLY CA . 19150 1 533 . 1 1 128 128 GLY N N 15 106.288 0.000 . 1 . . . . 569 GLY N . 19150 1 534 . 1 1 129 129 MET H H 1 9.367 0.000 . 1 . . . . 570 MET H . 19150 1 535 . 1 1 129 129 MET HA H 1 4.005 0.000 . 1 . . . . 570 MET HA . 19150 1 536 . 1 1 129 129 MET C C 13 177.259 0.000 . 1 . . . . 570 MET C . 19150 1 537 . 1 1 129 129 MET CA C 13 57.678 0.000 . 1 . . . . 570 MET CA . 19150 1 538 . 1 1 129 129 MET N N 15 122.432 0.000 . 1 . . . . 570 MET N . 19150 1 539 . 1 1 130 130 TYR H H 1 7.216 0.000 . 1 . . . . 571 TYR H . 19150 1 540 . 1 1 130 130 TYR HA H 1 4.350 0.000 . 1 . . . . 571 TYR HA . 19150 1 541 . 1 1 130 130 TYR C C 13 177.035 0.000 . 1 . . . . 571 TYR C . 19150 1 542 . 1 1 130 130 TYR CA C 13 60.016 0.000 . 1 . . . . 571 TYR CA . 19150 1 543 . 1 1 130 130 TYR CB C 13 36.833 0.000 . 1 . . . . 571 TYR CB . 19150 1 544 . 1 1 130 130 TYR N N 15 121.813 0.000 . 1 . . . . 571 TYR N . 19150 1 545 . 1 1 131 131 ALA H H 1 7.003 0.000 . 1 . . . . 572 ALA H . 19150 1 546 . 1 1 131 131 ALA HA H 1 4.486 0.000 . 1 . . . . 572 ALA HA . 19150 1 547 . 1 1 131 131 ALA C C 13 177.811 0.000 . 1 . . . . 572 ALA C . 19150 1 548 . 1 1 131 131 ALA CA C 13 52.688 0.000 . 1 . . . . 572 ALA CA . 19150 1 549 . 1 1 131 131 ALA CB C 13 19.327 0.000 . 1 . . . . 572 ALA CB . 19150 1 550 . 1 1 131 131 ALA N N 15 120.458 0.000 . 1 . . . . 572 ALA N . 19150 1 551 . 1 1 132 132 LYS H H 1 7.079 0.000 . 1 . . . . 573 LYS H . 19150 1 552 . 1 1 132 132 LYS HA H 1 4.527 0.000 . 1 . . . . 573 LYS HA . 19150 1 553 . 1 1 132 132 LYS C C 13 177.193 0.000 . 1 . . . . 573 LYS C . 19150 1 554 . 1 1 132 132 LYS CA C 13 54.961 0.000 . 1 . . . . 573 LYS CA . 19150 1 555 . 1 1 132 132 LYS CB C 13 32.894 0.000 . 1 . . . . 573 LYS CB . 19150 1 556 . 1 1 132 132 LYS N N 15 116.026 0.000 . 1 . . . . 573 LYS N . 19150 1 557 . 1 1 133 133 GLY H H 1 7.738 0.000 . 1 . . . . 574 GLY H . 19150 1 558 . 1 1 133 133 GLY HA2 H 1 4.401 0.000 . 2 . . . . 574 GLY HA2 . 19150 1 559 . 1 1 133 133 GLY HA3 H 1 3.746 0.000 . 2 . . . . 574 GLY HA3 . 19150 1 560 . 1 1 133 133 GLY C C 13 175.220 0.000 . 1 . . . . 574 GLY C . 19150 1 561 . 1 1 133 133 GLY CA C 13 45.853 0.000 . 1 . . . . 574 GLY CA . 19150 1 562 . 1 1 133 133 GLY N N 15 106.682 0.000 . 1 . . . . 574 GLY N . 19150 1 563 . 1 1 134 134 THR H H 1 7.605 0.000 . 1 . . . . 575 THR H . 19150 1 564 . 1 1 134 134 THR HA H 1 4.115 0.000 . 1 . . . . 575 THR HA . 19150 1 565 . 1 1 134 134 THR C C 13 175.217 0.000 . 1 . . . . 575 THR C . 19150 1 566 . 1 1 134 134 THR CA C 13 65.312 0.000 . 1 . . . . 575 THR CA . 19150 1 567 . 1 1 134 134 THR CB C 13 68.712 0.000 . 1 . . . . 575 THR CB . 19150 1 568 . 1 1 134 134 THR N N 15 118.441 0.000 . 1 . . . . 575 THR N . 19150 1 569 . 1 1 135 135 ARG H H 1 8.932 0.000 . 1 . . . . 576 ARG H . 19150 1 570 . 1 1 135 135 ARG HA H 1 4.304 0.000 . 1 . . . . 576 ARG HA . 19150 1 571 . 1 1 135 135 ARG C C 13 175.293 0.000 . 1 . . . . 576 ARG C . 19150 1 572 . 1 1 135 135 ARG CA C 13 58.181 0.000 . 1 . . . . 576 ARG CA . 19150 1 573 . 1 1 135 135 ARG CB C 13 31.046 0.000 . 1 . . . . 576 ARG CB . 19150 1 574 . 1 1 135 135 ARG N N 15 127.973 0.000 . 1 . . . . 576 ARG N . 19150 1 575 . 1 1 136 136 PHE H H 1 7.123 0.000 . 1 . . . . 577 PHE H . 19150 1 576 . 1 1 136 136 PHE HA H 1 5.317 0.000 . 1 . . . . 577 PHE HA . 19150 1 577 . 1 1 136 136 PHE C C 13 172.732 0.000 . 1 . . . . 577 PHE C . 19150 1 578 . 1 1 136 136 PHE CA C 13 56.374 0.000 . 1 . . . . 577 PHE CA . 19150 1 579 . 1 1 136 136 PHE CB C 13 40.680 0.000 . 1 . . . . 577 PHE CB . 19150 1 580 . 1 1 136 136 PHE N N 15 106.970 0.000 . 1 . . . . 577 PHE N . 19150 1 581 . 1 1 137 137 ARG H H 1 9.365 0.000 . 1 . . . . 578 ARG H . 19150 1 582 . 1 1 137 137 ARG HA H 1 4.614 0.000 . 1 . . . . 578 ARG HA . 19150 1 583 . 1 1 137 137 ARG C C 13 174.047 0.000 . 1 . . . . 578 ARG C . 19150 1 584 . 1 1 137 137 ARG CA C 13 56.346 0.000 . 1 . . . . 578 ARG CA . 19150 1 585 . 1 1 137 137 ARG CB C 13 35.182 0.000 . 1 . . . . 578 ARG CB . 19150 1 586 . 1 1 137 137 ARG N N 15 121.805 0.000 . 1 . . . . 578 ARG N . 19150 1 587 . 1 1 138 138 LYS H H 1 9.180 0.000 . 1 . . . . 579 LYS H . 19150 1 588 . 1 1 138 138 LYS HA H 1 4.767 0.000 . 1 . . . . 579 LYS HA . 19150 1 589 . 1 1 138 138 LYS C C 13 174.526 0.000 . 1 . . . . 579 LYS C . 19150 1 590 . 1 1 138 138 LYS CA C 13 55.014 0.000 . 1 . . . . 579 LYS CA . 19150 1 591 . 1 1 138 138 LYS CB C 13 35.074 0.000 . 1 . . . . 579 LYS CB . 19150 1 592 . 1 1 138 138 LYS N N 15 125.990 0.000 . 1 . . . . 579 LYS N . 19150 1 593 . 1 1 139 139 VAL H H 1 9.410 0.000 . 1 . . . . 580 VAL H . 19150 1 594 . 1 1 139 139 VAL HA H 1 4.149 0.000 . 1 . . . . 580 VAL HA . 19150 1 595 . 1 1 139 139 VAL C C 13 175.277 0.000 . 1 . . . . 580 VAL C . 19150 1 596 . 1 1 139 139 VAL CA C 13 61.620 0.000 . 1 . . . . 580 VAL CA . 19150 1 597 . 1 1 139 139 VAL CB C 13 32.579 0.000 . 1 . . . . 580 VAL CB . 19150 1 598 . 1 1 139 139 VAL N N 15 126.686 0.000 . 1 . . . . 580 VAL N . 19150 1 599 . 1 1 140 140 ASN H H 1 8.902 0.000 . 1 . . . . 581 ASN H . 19150 1 600 . 1 1 140 140 ASN HA H 1 5.288 0.000 . 1 . . . . 581 ASN HA . 19150 1 601 . 1 1 140 140 ASN C C 13 174.775 0.000 . 1 . . . . 581 ASN C . 19150 1 602 . 1 1 140 140 ASN CA C 13 54.739 0.000 . 1 . . . . 581 ASN CA . 19150 1 603 . 1 1 140 140 ASN CB C 13 38.756 0.000 . 1 . . . . 581 ASN CB . 19150 1 604 . 1 1 140 140 ASN N N 15 128.563 0.000 . 1 . . . . 581 ASN N . 19150 1 605 . 1 1 141 141 ASP H H 1 7.213 0.000 . 1 . . . . 582 ASP H . 19150 1 606 . 1 1 141 141 ASP HA H 1 5.006 0.000 . 1 . . . . 582 ASP HA . 19150 1 607 . 1 1 141 141 ASP C C 13 179.025 0.000 . 1 . . . . 582 ASP C . 19150 1 608 . 1 1 141 141 ASP CA C 13 53.022 0.000 . 1 . . . . 582 ASP CA . 19150 1 609 . 1 1 141 141 ASP CB C 13 41.700 0.000 . 1 . . . . 582 ASP CB . 19150 1 610 . 1 1 141 141 ASP N N 15 112.972 0.000 . 1 . . . . 582 ASP N . 19150 1 611 . 1 1 142 142 ILE H H 1 8.559 0.000 . 1 . . . . 583 ILE H . 19150 1 612 . 1 1 142 142 ILE HA H 1 4.993 0.000 . 1 . . . . 583 ILE HA . 19150 1 613 . 1 1 142 142 ILE C C 13 175.514 0.000 . 1 . . . . 583 ILE C . 19150 1 614 . 1 1 142 142 ILE CA C 13 64.902 0.000 . 1 . . . . 583 ILE CA . 19150 1 615 . 1 1 142 142 ILE CB C 13 38.357 0.000 . 1 . . . . 583 ILE CB . 19150 1 616 . 1 1 142 142 ILE N N 15 122.806 0.000 . 1 . . . . 583 ILE N . 19150 1 617 . 1 1 143 143 SER H H 1 8.610 0.000 . 1 . . . . 584 SER H . 19150 1 618 . 1 1 143 143 SER HA H 1 4.259 0.000 . 1 . . . . 584 SER HA . 19150 1 619 . 1 1 143 143 SER C C 13 174.585 0.000 . 1 . . . . 584 SER C . 19150 1 620 . 1 1 143 143 SER CA C 13 60.442 0.000 . 1 . . . . 584 SER CA . 19150 1 621 . 1 1 143 143 SER CB C 13 63.781 0.000 . 1 . . . . 584 SER CB . 19150 1 622 . 1 1 143 143 SER N N 15 116.288 0.000 . 1 . . . . 584 SER N . 19150 1 623 . 1 1 144 144 ALA H H 1 7.267 0.000 . 1 . . . . 585 ALA H . 19150 1 624 . 1 1 144 144 ALA HA H 1 4.689 0.000 . 1 . . . . 585 ALA HA . 19150 1 625 . 1 1 144 144 ALA C C 13 176.797 0.000 . 1 . . . . 585 ALA C . 19150 1 626 . 1 1 144 144 ALA CA C 13 50.919 0.000 . 1 . . . . 585 ALA CA . 19150 1 627 . 1 1 144 144 ALA CB C 13 20.049 0.000 . 1 . . . . 585 ALA CB . 19150 1 628 . 1 1 144 144 ALA N N 15 125.049 0.000 . 1 . . . . 585 ALA N . 19150 1 629 . 1 1 145 145 ALA H H 1 7.068 0.000 . 1 . . . . 586 ALA H . 19150 1 630 . 1 1 145 145 ALA HA H 1 4.088 0.000 . 1 . . . . 586 ALA HA . 19150 1 631 . 1 1 145 145 ALA C C 13 176.701 0.000 . 1 . . . . 586 ALA C . 19150 1 632 . 1 1 145 145 ALA CA C 13 52.398 0.000 . 1 . . . . 586 ALA CA . 19150 1 633 . 1 1 145 145 ALA CB C 13 19.087 0.000 . 1 . . . . 586 ALA CB . 19150 1 634 . 1 1 145 145 ALA N N 15 121.157 0.000 . 1 . . . . 586 ALA N . 19150 1 635 . 1 1 146 146 GLY H H 1 8.249 0.000 . 1 . . . . 587 GLY H . 19150 1 636 . 1 1 146 146 GLY HA2 H 1 3.853 0.000 . 2 . . . . 587 GLY HA2 . 19150 1 637 . 1 1 146 146 GLY HA3 H 1 3.750 0.000 . 2 . . . . 587 GLY HA3 . 19150 1 638 . 1 1 146 146 GLY C C 13 175.616 0.000 . 1 . . . . 587 GLY C . 19150 1 639 . 1 1 146 146 GLY CA C 13 45.838 0.000 . 1 . . . . 587 GLY CA . 19150 1 640 . 1 1 146 146 GLY N N 15 109.052 0.000 . 1 . . . . 587 GLY N . 19150 1 641 . 1 1 147 147 PHE H H 1 8.504 0.000 . 1 . . . . 588 PHE H . 19150 1 642 . 1 1 147 147 PHE HA H 1 5.222 0.000 . 1 . . . . 588 PHE HA . 19150 1 643 . 1 1 147 147 PHE C C 13 176.682 0.000 . 1 . . . . 588 PHE C . 19150 1 644 . 1 1 147 147 PHE CA C 13 54.649 0.000 . 1 . . . . 588 PHE CA . 19150 1 645 . 1 1 147 147 PHE CB C 13 39.939 0.000 . 1 . . . . 588 PHE CB . 19150 1 646 . 1 1 147 147 PHE N N 15 119.760 0.000 . 1 . . . . 588 PHE N . 19150 1 647 . 1 1 148 148 SER H H 1 8.481 0.000 . 1 . . . . 589 SER H . 19150 1 648 . 1 1 148 148 SER C C 13 175.061 0.000 . 1 . . . . 589 SER C . 19150 1 649 . 1 1 148 148 SER CA C 13 57.219 0.000 . 1 . . . . 589 SER CA . 19150 1 650 . 1 1 148 148 SER CB C 13 65.105 0.000 . 1 . . . . 589 SER CB . 19150 1 651 . 1 1 148 148 SER N N 15 115.753 0.000 . 1 . . . . 589 SER N . 19150 1 652 . 1 1 155 155 LEU H H 1 7.503 0.000 . 1 . . . . 596 LEU H . 19150 1 653 . 1 1 155 155 LEU HA H 1 3.551 0.000 . 1 . . . . 596 LEU HA . 19150 1 654 . 1 1 155 155 LEU C C 13 179.057 0.000 . 1 . . . . 596 LEU C . 19150 1 655 . 1 1 155 155 LEU CA C 13 57.361 0.000 . 1 . . . . 596 LEU CA . 19150 1 656 . 1 1 155 155 LEU CB C 13 41.796 0.000 . 1 . . . . 596 LEU CB . 19150 1 657 . 1 1 155 155 LEU N N 15 121.277 0.000 . 1 . . . . 596 LEU N . 19150 1 658 . 1 1 156 156 GLU H H 1 7.871 0.000 . 1 . . . . 597 GLU H . 19150 1 659 . 1 1 156 156 GLU HA H 1 4.026 0.000 . 1 . . . . 597 GLU HA . 19150 1 660 . 1 1 156 156 GLU C C 13 181.097 0.000 . 1 . . . . 597 GLU C . 19150 1 661 . 1 1 156 156 GLU CA C 13 59.059 0.000 . 1 . . . . 597 GLU CA . 19150 1 662 . 1 1 156 156 GLU CB C 13 29.098 0.000 . 1 . . . . 597 GLU CB . 19150 1 663 . 1 1 156 156 GLU N N 15 118.478 0.000 . 1 . . . . 597 GLU N . 19150 1 664 . 1 1 157 157 LYS H H 1 7.524 0.000 . 1 . . . . 598 LYS H . 19150 1 665 . 1 1 157 157 LYS HA H 1 4.030 0.000 . 1 . . . . 598 LYS HA . 19150 1 666 . 1 1 157 157 LYS C C 13 177.889 0.000 . 1 . . . . 598 LYS C . 19150 1 667 . 1 1 157 157 LYS CA C 13 59.130 0.000 . 1 . . . . 598 LYS CA . 19150 1 668 . 1 1 157 157 LYS CB C 13 31.547 0.000 . 1 . . . . 598 LYS CB . 19150 1 669 . 1 1 157 157 LYS N N 15 121.157 0.000 . 1 . . . . 598 LYS N . 19150 1 670 . 1 1 158 158 PHE H H 1 7.312 0.000 . 1 . . . . 599 PHE H . 19150 1 671 . 1 1 158 158 PHE HA H 1 4.767 0.000 . 1 . . . . 599 PHE HA . 19150 1 672 . 1 1 158 158 PHE C C 13 174.717 0.000 . 1 . . . . 599 PHE C . 19150 1 673 . 1 1 158 158 PHE CA C 13 55.246 0.000 . 1 . . . . 599 PHE CA . 19150 1 674 . 1 1 158 158 PHE CB C 13 37.444 0.000 . 1 . . . . 599 PHE CB . 19150 1 675 . 1 1 158 158 PHE N N 15 114.467 0.000 . 1 . . . . 599 PHE N . 19150 1 676 . 1 1 159 159 GLN H H 1 7.747 0.000 . 1 . . . . 600 GLN H . 19150 1 677 . 1 1 159 159 GLN HA H 1 3.803 0.000 . 1 . . . . 600 GLN HA . 19150 1 678 . 1 1 159 159 GLN C C 13 173.120 0.000 . 1 . . . . 600 GLN C . 19150 1 679 . 1 1 159 159 GLN CA C 13 58.086 0.000 . 1 . . . . 600 GLN CA . 19150 1 680 . 1 1 159 159 GLN CB C 13 26.103 0.000 . 1 . . . . 600 GLN CB . 19150 1 681 . 1 1 159 159 GLN N N 15 114.422 0.000 . 1 . . . . 600 GLN N . 19150 1 682 . 1 1 160 160 ALA H H 1 7.112 0.000 . 1 . . . . 601 ALA H . 19150 1 683 . 1 1 160 160 ALA HA H 1 4.305 0.000 . 1 . . . . 601 ALA HA . 19150 1 684 . 1 1 160 160 ALA C C 13 177.613 0.000 . 1 . . . . 601 ALA C . 19150 1 685 . 1 1 160 160 ALA CA C 13 52.755 0.000 . 1 . . . . 601 ALA CA . 19150 1 686 . 1 1 160 160 ALA CB C 13 21.849 0.000 . 1 . . . . 601 ALA CB . 19150 1 687 . 1 1 160 160 ALA N N 15 117.646 0.000 . 1 . . . . 601 ALA N . 19150 1 688 . 1 1 161 161 LYS H H 1 9.177 0.000 . 1 . . . . 602 LYS H . 19150 1 689 . 1 1 161 161 LYS C C 13 176.344 0.000 . 1 . . . . 602 LYS C . 19150 1 690 . 1 1 161 161 LYS CA C 13 56.931 0.000 . 1 . . . . 602 LYS CA . 19150 1 691 . 1 1 161 161 LYS N N 15 116.034 0.000 . 1 . . . . 602 LYS N . 19150 1 692 . 1 1 162 162 ALA H H 1 8.514 0.000 . 1 . . . . 603 ALA H . 19150 1 693 . 1 1 162 162 ALA HA H 1 4.790 0.000 . 1 . . . . 603 ALA HA . 19150 1 694 . 1 1 162 162 ALA C C 13 176.836 0.000 . 1 . . . . 603 ALA C . 19150 1 695 . 1 1 162 162 ALA CA C 13 52.722 0.000 . 1 . . . . 603 ALA CA . 19150 1 696 . 1 1 162 162 ALA CB C 13 24.095 0.000 . 1 . . . . 603 ALA CB . 19150 1 697 . 1 1 162 162 ALA N N 15 121.784 0.000 . 1 . . . . 603 ALA N . 19150 1 698 . 1 1 163 163 TYR H H 1 9.877 0.000 . 1 . . . . 604 TYR H . 19150 1 699 . 1 1 163 163 TYR HA H 1 5.947 0.000 . 1 . . . . 604 TYR HA . 19150 1 700 . 1 1 163 163 TYR C C 13 171.335 0.000 . 1 . . . . 604 TYR C . 19150 1 701 . 1 1 163 163 TYR CA C 13 57.442 0.000 . 1 . . . . 604 TYR CA . 19150 1 702 . 1 1 163 163 TYR CB C 13 41.654 0.000 . 1 . . . . 604 TYR CB . 19150 1 703 . 1 1 163 163 TYR N N 15 117.372 0.000 . 1 . . . . 604 TYR N . 19150 1 704 . 1 1 164 164 ILE H H 1 8.449 0.000 . 1 . . . . 605 ILE H . 19150 1 705 . 1 1 164 164 ILE HA H 1 5.010 0.000 . 1 . . . . 605 ILE HA . 19150 1 706 . 1 1 164 164 ILE C C 13 173.610 0.000 . 1 . . . . 605 ILE C . 19150 1 707 . 1 1 164 164 ILE CA C 13 58.815 0.000 . 1 . . . . 605 ILE CA . 19150 1 708 . 1 1 164 164 ILE CB C 13 41.687 0.000 . 1 . . . . 605 ILE CB . 19150 1 709 . 1 1 164 164 ILE N N 15 117.582 0.000 . 1 . . . . 605 ILE N . 19150 1 710 . 1 1 165 165 ILE H H 1 8.752 0.000 . 1 . . . . 606 ILE H . 19150 1 711 . 1 1 165 165 ILE HA H 1 4.899 0.000 . 1 . . . . 606 ILE HA . 19150 1 712 . 1 1 165 165 ILE C C 13 175.192 0.000 . 1 . . . . 606 ILE C . 19150 1 713 . 1 1 165 165 ILE CA C 13 60.353 0.000 . 1 . . . . 606 ILE CA . 19150 1 714 . 1 1 165 165 ILE CB C 13 41.764 0.000 . 1 . . . . 606 ILE CB . 19150 1 715 . 1 1 165 165 ILE N N 15 124.431 0.000 . 1 . . . . 606 ILE N . 19150 1 716 . 1 1 166 166 VAL H H 1 8.982 0.000 . 1 . . . . 607 VAL H . 19150 1 717 . 1 1 166 166 VAL HA H 1 5.011 0.000 . 1 . . . . 607 VAL HA . 19150 1 718 . 1 1 166 166 VAL C C 13 172.772 0.000 . 1 . . . . 607 VAL C . 19150 1 719 . 1 1 166 166 VAL CA C 13 58.156 0.000 . 1 . . . . 607 VAL CA . 19150 1 720 . 1 1 166 166 VAL CB C 13 35.120 0.000 . 1 . . . . 607 VAL CB . 19150 1 721 . 1 1 166 166 VAL N N 15 122.678 0.000 . 1 . . . . 607 VAL N . 19150 1 722 . 1 1 168 168 VAL H H 1 8.375 0.000 . 1 . . . . 609 VAL H . 19150 1 723 . 1 1 168 168 VAL HA H 1 4.443 0.000 . 1 . . . . 609 VAL HA . 19150 1 724 . 1 1 168 168 VAL C C 13 175.094 0.000 . 1 . . . . 609 VAL C . 19150 1 725 . 1 1 168 168 VAL CA C 13 61.273 0.000 . 1 . . . . 609 VAL CA . 19150 1 726 . 1 1 168 168 VAL CB C 13 34.482 0.000 . 1 . . . . 609 VAL CB . 19150 1 727 . 1 1 168 168 VAL N N 15 118.445 0.000 . 1 . . . . 609 VAL N . 19150 1 728 . 1 1 169 169 PHE H H 1 9.441 0.000 . 1 . . . . 610 PHE H . 19150 1 729 . 1 1 169 169 PHE HA H 1 5.355 0.000 . 1 . . . . 610 PHE HA . 19150 1 730 . 1 1 169 169 PHE C C 13 175.792 0.000 . 1 . . . . 610 PHE C . 19150 1 731 . 1 1 169 169 PHE CA C 13 57.671 0.000 . 1 . . . . 610 PHE CA . 19150 1 732 . 1 1 169 169 PHE CB C 13 42.736 0.000 . 1 . . . . 610 PHE CB . 19150 1 733 . 1 1 169 169 PHE N N 15 127.202 0.000 . 1 . . . . 610 PHE N . 19150 1 734 . 1 1 170 170 ARG H H 1 9.631 0.000 . 1 . . . . 611 ARG H . 19150 1 735 . 1 1 170 170 ARG C C 13 175.298 0.000 . 1 . . . . 611 ARG C . 19150 1 736 . 1 1 170 170 ARG CA C 13 55.913 0.000 . 1 . . . . 611 ARG CA . 19150 1 737 . 1 1 170 170 ARG CB C 13 32.846 0.000 . 1 . . . . 611 ARG CB . 19150 1 738 . 1 1 170 170 ARG N N 15 122.343 0.000 . 1 . . . . 611 ARG N . 19150 1 739 . 1 1 171 171 ALA H H 1 9.665 0.000 . 1 . . . . 612 ALA H . 19150 1 740 . 1 1 171 171 ALA HA H 1 4.075 0.000 . 1 . . . . 612 ALA HA . 19150 1 741 . 1 1 171 171 ALA C C 13 176.810 0.000 . 1 . . . . 612 ALA C . 19150 1 742 . 1 1 171 171 ALA CA C 13 53.255 0.000 . 1 . . . . 612 ALA CA . 19150 1 743 . 1 1 171 171 ALA CB C 13 17.221 0.000 . 1 . . . . 612 ALA CB . 19150 1 744 . 1 1 171 171 ALA N N 15 104.193 0.000 . 1 . . . . 612 ALA N . 19150 1 745 . 1 1 172 172 GLY H H 1 8.716 0.000 . 1 . . . . 613 GLY H . 19150 1 746 . 1 1 172 172 GLY HA2 H 1 4.230 0.000 . 2 . . . . 613 GLY HA2 . 19150 1 747 . 1 1 172 172 GLY HA3 H 1 3.662 0.000 . 2 . . . . 613 GLY HA3 . 19150 1 748 . 1 1 172 172 GLY C C 13 173.734 0.000 . 1 . . . . 613 GLY C . 19150 1 749 . 1 1 172 172 GLY CA C 13 45.371 0.000 . 1 . . . . 613 GLY CA . 19150 1 750 . 1 1 172 172 GLY N N 15 103.529 0.000 . 1 . . . . 613 GLY N . 19150 1 751 . 1 1 173 173 ASN H H 1 8.207 0.000 . 1 . . . . 614 ASN H . 19150 1 752 . 1 1 173 173 ASN HA H 1 5.321 0.000 . 1 . . . . 614 ASN HA . 19150 1 753 . 1 1 173 173 ASN C C 13 175.008 0.000 . 1 . . . . 614 ASN C . 19150 1 754 . 1 1 173 173 ASN CA C 13 51.879 0.000 . 1 . . . . 614 ASN CA . 19150 1 755 . 1 1 173 173 ASN CB C 13 41.087 0.000 . 1 . . . . 614 ASN CB . 19150 1 756 . 1 1 173 173 ASN N N 15 118.866 0.000 . 1 . . . . 614 ASN N . 19150 1 757 . 1 1 174 174 LEU H H 1 9.303 0.000 . 1 . . . . 615 LEU H . 19150 1 758 . 1 1 174 174 LEU HA H 1 3.819 0.000 . 1 . . . . 615 LEU HA . 19150 1 759 . 1 1 174 174 LEU C C 13 173.835 0.000 . 1 . . . . 615 LEU C . 19150 1 760 . 1 1 174 174 LEU CA C 13 57.034 0.000 . 1 . . . . 615 LEU CA . 19150 1 761 . 1 1 174 174 LEU CB C 13 41.265 0.000 . 1 . . . . 615 LEU CB . 19150 1 762 . 1 1 174 174 LEU N N 15 126.866 0.000 . 1 . . . . 615 LEU N . 19150 1 763 . 1 1 175 175 TRP H H 1 9.288 0.000 . 1 . . . . 616 TRP H . 19150 1 764 . 1 1 175 175 TRP HA H 1 4.640 0.000 . 1 . . . . 616 TRP HA . 19150 1 765 . 1 1 175 175 TRP C C 13 176.272 0.000 . 1 . . . . 616 TRP C . 19150 1 766 . 1 1 175 175 TRP CA C 13 59.357 0.000 . 1 . . . . 616 TRP CA . 19150 1 767 . 1 1 175 175 TRP CB C 13 32.124 0.000 . 1 . . . . 616 TRP CB . 19150 1 768 . 1 1 175 175 TRP N N 15 129.699 0.000 . 1 . . . . 616 TRP N . 19150 1 769 . 1 1 176 176 GLY H H 1 8.467 0.000 . 1 . . . . 617 GLY H . 19150 1 770 . 1 1 176 176 GLY HA2 H 1 4.209 0.000 . 2 . . . . 617 GLY HA2 . 19150 1 771 . 1 1 176 176 GLY HA3 H 1 3.936 0.000 . 2 . . . . 617 GLY HA3 . 19150 1 772 . 1 1 176 176 GLY C C 13 170.399 0.000 . 1 . . . . 617 GLY C . 19150 1 773 . 1 1 176 176 GLY CA C 13 46.832 0.000 . 1 . . . . 617 GLY CA . 19150 1 774 . 1 1 176 176 GLY N N 15 106.017 0.000 . 1 . . . . 617 GLY N . 19150 1 775 . 1 1 177 177 LEU H H 1 9.673 0.000 . 1 . . . . 618 LEU H . 19150 1 776 . 1 1 177 177 LEU HA H 1 4.989 0.000 . 1 . . . . 618 LEU HA . 19150 1 777 . 1 1 177 177 LEU C C 13 174.380 0.000 . 1 . . . . 618 LEU C . 19150 1 778 . 1 1 177 177 LEU CA C 13 51.029 0.000 . 1 . . . . 618 LEU CA . 19150 1 779 . 1 1 177 177 LEU CB C 13 45.840 0.000 . 1 . . . . 618 LEU CB . 19150 1 780 . 1 1 177 177 LEU N N 15 117.504 0.000 . 1 . . . . 618 LEU N . 19150 1 781 . 1 1 178 178 LEU H H 1 9.062 0.000 . 1 . . . . 619 LEU H . 19150 1 782 . 1 1 178 178 LEU HA H 1 5.116 0.000 . 1 . . . . 619 LEU HA . 19150 1 783 . 1 1 178 178 LEU C C 13 174.223 0.000 . 1 . . . . 619 LEU C . 19150 1 784 . 1 1 178 178 LEU CA C 13 53.552 0.000 . 1 . . . . 619 LEU CA . 19150 1 785 . 1 1 178 178 LEU CB C 13 44.789 0.000 . 1 . . . . 619 LEU CB . 19150 1 786 . 1 1 178 178 LEU N N 15 123.536 0.000 . 1 . . . . 619 LEU N . 19150 1 787 . 1 1 179 179 ALA H H 1 8.637 0.000 . 1 . . . . 620 ALA H . 19150 1 788 . 1 1 179 179 ALA HA H 1 5.465 0.000 . 1 . . . . 620 ALA HA . 19150 1 789 . 1 1 179 179 ALA C C 13 174.320 0.000 . 1 . . . . 620 ALA C . 19150 1 790 . 1 1 179 179 ALA CA C 13 50.013 0.000 . 1 . . . . 620 ALA CA . 19150 1 791 . 1 1 179 179 ALA CB C 13 23.574 0.000 . 1 . . . . 620 ALA CB . 19150 1 792 . 1 1 179 179 ALA N N 15 125.690 0.000 . 1 . . . . 620 ALA N . 19150 1 793 . 1 1 180 180 ALA H H 1 8.609 0.000 . 1 . . . . 621 ALA H . 19150 1 794 . 1 1 180 180 ALA HA H 1 5.366 0.000 . 1 . . . . 621 ALA HA . 19150 1 795 . 1 1 180 180 ALA C C 13 174.910 0.000 . 1 . . . . 621 ALA C . 19150 1 796 . 1 1 180 180 ALA CA C 13 49.885 0.000 . 1 . . . . 621 ALA CA . 19150 1 797 . 1 1 180 180 ALA CB C 13 22.609 0.000 . 1 . . . . 621 ALA CB . 19150 1 798 . 1 1 180 180 ALA N N 15 124.481 0.000 . 1 . . . . 621 ALA N . 19150 1 799 . 1 1 181 181 TYR H H 1 9.420 0.000 . 1 . . . . 622 TYR H . 19150 1 800 . 1 1 181 181 TYR HA H 1 5.571 0.000 . 1 . . . . 622 TYR HA . 19150 1 801 . 1 1 181 181 TYR C C 13 176.039 0.000 . 1 . . . . 622 TYR C . 19150 1 802 . 1 1 181 181 TYR CA C 13 57.835 0.000 . 1 . . . . 622 TYR CA . 19150 1 803 . 1 1 181 181 TYR CB C 13 43.157 0.000 . 1 . . . . 622 TYR CB . 19150 1 804 . 1 1 181 181 TYR N N 15 116.126 0.000 . 1 . . . . 622 TYR N . 19150 1 805 . 1 1 182 182 GLN H H 1 9.442 0.000 . 1 . . . . 623 GLN H . 19150 1 806 . 1 1 182 182 GLN HA H 1 4.487 0.000 . 1 . . . . 623 GLN HA . 19150 1 807 . 1 1 182 182 GLN C C 13 173.599 0.000 . 1 . . . . 623 GLN C . 19150 1 808 . 1 1 182 182 GLN CA C 13 55.900 0.000 . 1 . . . . 623 GLN CA . 19150 1 809 . 1 1 182 182 GLN CB C 13 30.720 0.000 . 1 . . . . 623 GLN CB . 19150 1 810 . 1 1 182 182 GLN N N 15 125.762 0.000 . 1 . . . . 623 GLN N . 19150 1 811 . 1 1 183 183 ASN H H 1 11.401 0.000 . 1 . . . . 624 ASN H . 19150 1 812 . 1 1 183 183 ASN HA H 1 5.061 0.000 . 1 . . . . 624 ASN HA . 19150 1 813 . 1 1 183 183 ASN C C 13 175.929 0.000 . 1 . . . . 624 ASN C . 19150 1 814 . 1 1 183 183 ASN CA C 13 52.656 0.000 . 1 . . . . 624 ASN CA . 19150 1 815 . 1 1 183 183 ASN CB C 13 36.469 0.000 . 1 . . . . 624 ASN CB . 19150 1 816 . 1 1 183 183 ASN N N 15 128.867 0.000 . 1 . . . . 624 ASN N . 19150 1 817 . 1 1 184 184 SER H H 1 8.099 0.000 . 1 . . . . 625 SER H . 19150 1 818 . 1 1 184 184 SER HA H 1 4.300 0.000 . 1 . . . . 625 SER HA . 19150 1 819 . 1 1 184 184 SER CA C 13 60.314 0.000 . 1 . . . . 625 SER CA . 19150 1 820 . 1 1 184 184 SER CB C 13 63.193 0.000 . 1 . . . . 625 SER CB . 19150 1 821 . 1 1 184 184 SER N N 15 113.623 0.000 . 1 . . . . 625 SER N . 19150 1 822 . 1 1 185 185 GLU H H 1 7.257 0.000 . 1 . . . . 626 GLU H . 19150 1 823 . 1 1 185 185 GLU HA H 1 4.510 0.000 . 1 . . . . 626 GLU HA . 19150 1 824 . 1 1 185 185 GLU C C 13 173.658 0.000 . 1 . . . . 626 GLU C . 19150 1 825 . 1 1 185 185 GLU CA C 13 54.713 0.000 . 1 . . . . 626 GLU CA . 19150 1 826 . 1 1 185 185 GLU CB C 13 32.339 0.000 . 1 . . . . 626 GLU CB . 19150 1 827 . 1 1 185 185 GLU N N 15 116.605 0.000 . 1 . . . . 626 GLU N . 19150 1 828 . 1 1 186 186 VAL H H 1 7.627 0.000 . 1 . . . . 627 VAL H . 19150 1 829 . 1 1 186 186 VAL HA H 1 3.927 0.000 . 1 . . . . 627 VAL HA . 19150 1 830 . 1 1 186 186 VAL C C 13 174.418 0.000 . 1 . . . . 627 VAL C . 19150 1 831 . 1 1 186 186 VAL CA C 13 62.564 0.000 . 1 . . . . 627 VAL CA . 19150 1 832 . 1 1 186 186 VAL CB C 13 31.145 0.000 . 1 . . . . 627 VAL CB . 19150 1 833 . 1 1 186 186 VAL N N 15 110.351 0.000 . 1 . . . . 627 VAL N . 19150 1 834 . 1 1 187 187 ARG H H 1 7.626 0.000 . 1 . . . . 628 ARG H . 19150 1 835 . 1 1 187 187 ARG HA H 1 4.064 0.000 . 1 . . . . 628 ARG HA . 19150 1 836 . 1 1 187 187 ARG C C 13 171.803 0.000 . 1 . . . . 628 ARG C . 19150 1 837 . 1 1 187 187 ARG CA C 13 55.535 0.000 . 1 . . . . 628 ARG CA . 19150 1 838 . 1 1 187 187 ARG CB C 13 33.767 0.000 . 1 . . . . 628 ARG CB . 19150 1 839 . 1 1 187 187 ARG N N 15 120.332 0.000 . 1 . . . . 628 ARG N . 19150 1 840 . 1 1 188 188 GLN H H 1 8.196 0.000 . 1 . . . . 629 GLN H . 19150 1 841 . 1 1 188 188 GLN HA H 1 4.255 0.000 . 1 . . . . 629 GLN HA . 19150 1 842 . 1 1 188 188 GLN C C 13 175.883 0.000 . 1 . . . . 629 GLN C . 19150 1 843 . 1 1 188 188 GLN CA C 13 53.265 0.000 . 1 . . . . 629 GLN CA . 19150 1 844 . 1 1 188 188 GLN CB C 13 26.583 0.000 . 1 . . . . 629 GLN CB . 19150 1 845 . 1 1 188 188 GLN N N 15 123.098 0.000 . 1 . . . . 629 GLN N . 19150 1 846 . 1 1 189 189 TRP H H 1 7.408 0.000 . 1 . . . . 630 TRP H . 19150 1 847 . 1 1 189 189 TRP HA H 1 4.851 0.000 . 1 . . . . 630 TRP HA . 19150 1 848 . 1 1 189 189 TRP C C 13 177.477 0.000 . 1 . . . . 630 TRP C . 19150 1 849 . 1 1 189 189 TRP CA C 13 56.689 0.000 . 1 . . . . 630 TRP CA . 19150 1 850 . 1 1 189 189 TRP CB C 13 30.465 0.000 . 1 . . . . 630 TRP CB . 19150 1 851 . 1 1 189 189 TRP N N 15 128.220 0.000 . 1 . . . . 630 TRP N . 19150 1 852 . 1 1 190 190 THR H H 1 9.765 0.000 . 1 . . . . 631 THR H . 19150 1 853 . 1 1 190 190 THR C C 13 176.005 0.000 . 1 . . . . 631 THR C . 19150 1 854 . 1 1 190 190 THR CA C 13 60.408 0.000 . 1 . . . . 631 THR CA . 19150 1 855 . 1 1 190 190 THR CB C 13 71.768 0.000 . 1 . . . . 631 THR CB . 19150 1 856 . 1 1 190 190 THR N N 15 116.739 0.000 . 1 . . . . 631 THR N . 19150 1 857 . 1 1 191 191 GLU H H 1 9.044 0.000 . 1 . . . . 632 GLU H . 19150 1 858 . 1 1 191 191 GLU HA H 1 3.996 0.000 . 1 . . . . 632 GLU HA . 19150 1 859 . 1 1 191 191 GLU C C 13 179.808 0.000 . 1 . . . . 632 GLU C . 19150 1 860 . 1 1 191 191 GLU CA C 13 59.546 0.000 . 1 . . . . 632 GLU CA . 19150 1 861 . 1 1 191 191 GLU CB C 13 29.253 0.000 . 1 . . . . 632 GLU CB . 19150 1 862 . 1 1 191 191 GLU N N 15 120.692 0.000 . 1 . . . . 632 GLU N . 19150 1 863 . 1 1 192 192 GLU H H 1 8.662 0.000 . 1 . . . . 633 GLU H . 19150 1 864 . 1 1 192 192 GLU HA H 1 4.130 0.000 . 1 . . . . 633 GLU HA . 19150 1 865 . 1 1 192 192 GLU C C 13 179.685 0.000 . 1 . . . . 633 GLU C . 19150 1 866 . 1 1 192 192 GLU CA C 13 59.870 0.000 . 1 . . . . 633 GLU CA . 19150 1 867 . 1 1 192 192 GLU CB C 13 29.083 0.000 . 1 . . . . 633 GLU CB . 19150 1 868 . 1 1 192 192 GLU N N 15 120.309 0.000 . 1 . . . . 633 GLU N . 19150 1 869 . 1 1 193 193 GLU H H 1 7.902 0.000 . 1 . . . . 634 GLU H . 19150 1 870 . 1 1 193 193 GLU HA H 1 3.867 0.000 . 1 . . . . 634 GLU HA . 19150 1 871 . 1 1 193 193 GLU C C 13 177.803 0.000 . 1 . . . . 634 GLU C . 19150 1 872 . 1 1 193 193 GLU CA C 13 59.863 0.000 . 1 . . . . 634 GLU CA . 19150 1 873 . 1 1 193 193 GLU CB C 13 28.976 0.000 . 1 . . . . 634 GLU CB . 19150 1 874 . 1 1 193 193 GLU N N 15 122.555 0.000 . 1 . . . . 634 GLU N . 19150 1 875 . 1 1 194 194 ALA H H 1 7.684 0.000 . 1 . . . . 635 ALA H . 19150 1 876 . 1 1 194 194 ALA HA H 1 3.676 0.000 . 1 . . . . 635 ALA HA . 19150 1 877 . 1 1 194 194 ALA C C 13 179.105 0.000 . 1 . . . . 635 ALA C . 19150 1 878 . 1 1 194 194 ALA CA C 13 55.457 0.000 . 1 . . . . 635 ALA CA . 19150 1 879 . 1 1 194 194 ALA CB C 13 16.782 0.000 . 1 . . . . 635 ALA CB . 19150 1 880 . 1 1 194 194 ALA N N 15 119.231 0.000 . 1 . . . . 635 ALA N . 19150 1 881 . 1 1 195 195 GLY H H 1 8.357 0.000 . 1 . . . . 636 GLY H . 19150 1 882 . 1 1 195 195 GLY C C 13 176.078 0.000 . 1 . . . . 636 GLY C . 19150 1 883 . 1 1 195 195 GLY CA C 13 46.945 0.000 . 1 . . . . 636 GLY CA . 19150 1 884 . 1 1 195 195 GLY N N 15 103.172 0.000 . 1 . . . . 636 GLY N . 19150 1 885 . 1 1 196 196 ALA H H 1 7.884 0.000 . 1 . . . . 637 ALA H . 19150 1 886 . 1 1 196 196 ALA HA H 1 4.144 0.000 . 1 . . . . 637 ALA HA . 19150 1 887 . 1 1 196 196 ALA C C 13 179.010 0.000 . 1 . . . . 637 ALA C . 19150 1 888 . 1 1 196 196 ALA CA C 13 54.972 0.000 . 1 . . . . 637 ALA CA . 19150 1 889 . 1 1 196 196 ALA CB C 13 18.474 0.000 . 1 . . . . 637 ALA CB . 19150 1 890 . 1 1 196 196 ALA N N 15 124.897 0.000 . 1 . . . . 637 ALA N . 19150 1 891 . 1 1 197 197 LEU H H 1 7.311 0.000 . 1 . . . . 638 LEU H . 19150 1 892 . 1 1 197 197 LEU HA H 1 3.847 0.000 . 1 . . . . 638 LEU HA . 19150 1 893 . 1 1 197 197 LEU C C 13 178.921 0.000 . 1 . . . . 638 LEU C . 19150 1 894 . 1 1 197 197 LEU CA C 13 59.218 0.000 . 1 . . . . 638 LEU CA . 19150 1 895 . 1 1 197 197 LEU CB C 13 42.188 0.000 . 1 . . . . 638 LEU CB . 19150 1 896 . 1 1 197 197 LEU N N 15 116.485 0.000 . 1 . . . . 638 LEU N . 19150 1 897 . 1 1 198 198 LEU H H 1 8.102 0.000 . 1 . . . . 639 LEU H . 19150 1 898 . 1 1 198 198 LEU HA H 1 4.106 0.000 . 1 . . . . 639 LEU HA . 19150 1 899 . 1 1 198 198 LEU C C 13 180.041 0.000 . 1 . . . . 639 LEU C . 19150 1 900 . 1 1 198 198 LEU CA C 13 58.442 0.000 . 1 . . . . 639 LEU CA . 19150 1 901 . 1 1 198 198 LEU CB C 13 42.187 0.000 . 1 . . . . 639 LEU CB . 19150 1 902 . 1 1 198 198 LEU N N 15 118.057 0.000 . 1 . . . . 639 LEU N . 19150 1 903 . 1 1 199 199 GLN H H 1 8.218 0.000 . 1 . . . . 640 GLN H . 19150 1 904 . 1 1 199 199 GLN HA H 1 4.082 0.000 . 1 . . . . 640 GLN HA . 19150 1 905 . 1 1 199 199 GLN C C 13 177.627 0.000 . 1 . . . . 640 GLN C . 19150 1 906 . 1 1 199 199 GLN CA C 13 58.425 0.000 . 1 . . . . 640 GLN CA . 19150 1 907 . 1 1 199 199 GLN CB C 13 29.312 0.000 . 1 . . . . 640 GLN CB . 19150 1 908 . 1 1 199 199 GLN N N 15 117.988 0.000 . 1 . . . . 640 GLN N . 19150 1 909 . 1 1 200 200 ILE H H 1 7.643 0.000 . 1 . . . . 641 ILE H . 19150 1 910 . 1 1 200 200 ILE HA H 1 3.768 0.000 . 1 . . . . 641 ILE HA . 19150 1 911 . 1 1 200 200 ILE C C 13 176.233 0.000 . 1 . . . . 641 ILE C . 19150 1 912 . 1 1 200 200 ILE CA C 13 62.397 0.000 . 1 . . . . 641 ILE CA . 19150 1 913 . 1 1 200 200 ILE CB C 13 37.983 0.000 . 1 . . . . 641 ILE CB . 19150 1 914 . 1 1 200 200 ILE N N 15 116.780 0.000 . 1 . . . . 641 ILE N . 19150 1 915 . 1 1 201 201 ALA H H 1 7.898 0.000 . 1 . . . . 642 ALA H . 19150 1 916 . 1 1 201 201 ALA HA H 1 3.839 0.000 . 1 . . . . 642 ALA HA . 19150 1 917 . 1 1 201 201 ALA C C 13 178.535 0.000 . 1 . . . . 642 ALA C . 19150 1 918 . 1 1 201 201 ALA CA C 13 56.808 0.000 . 1 . . . . 642 ALA CA . 19150 1 919 . 1 1 201 201 ALA CB C 13 18.552 0.000 . 1 . . . . 642 ALA CB . 19150 1 920 . 1 1 201 201 ALA N N 15 122.609 0.000 . 1 . . . . 642 ALA N . 19150 1 921 . 1 1 202 202 GLU H H 1 7.674 0.000 . 1 . . . . 643 GLU H . 19150 1 922 . 1 1 202 202 GLU HA H 1 4.559 0.000 . 1 . . . . 643 GLU HA . 19150 1 923 . 1 1 202 202 GLU C C 13 175.380 0.000 . 1 . . . . 643 GLU C . 19150 1 924 . 1 1 202 202 GLU CA C 13 61.025 0.000 . 1 . . . . 643 GLU CA . 19150 1 925 . 1 1 202 202 GLU CB C 13 27.093 0.000 . 1 . . . . 643 GLU CB . 19150 1 926 . 1 1 202 202 GLU N N 15 115.226 0.000 . 1 . . . . 643 GLU N . 19150 1 927 . 1 1 204 204 LEU H H 1 8.250 0.000 . 1 . . . . 645 LEU H . 19150 1 928 . 1 1 204 204 LEU HA H 1 3.909 0.000 . 1 . . . . 645 LEU HA . 19150 1 929 . 1 1 204 204 LEU C C 13 176.541 0.000 . 1 . . . . 645 LEU C . 19150 1 930 . 1 1 204 204 LEU CA C 13 58.656 0.000 . 1 . . . . 645 LEU CA . 19150 1 931 . 1 1 204 204 LEU CB C 13 42.071 0.000 . 1 . . . . 645 LEU CB . 19150 1 932 . 1 1 204 204 LEU N N 15 118.652 0.000 . 1 . . . . 645 LEU N . 19150 1 933 . 1 1 205 205 SER H H 1 7.984 0.000 . 1 . . . . 646 SER H . 19150 1 934 . 1 1 205 205 SER C C 13 177.541 0.000 . 1 . . . . 646 SER C . 19150 1 935 . 1 1 205 205 SER CA C 13 61.114 0.000 . 1 . . . . 646 SER CA . 19150 1 936 . 1 1 205 205 SER CB C 13 63.891 0.000 . 1 . . . . 646 SER CB . 19150 1 937 . 1 1 205 205 SER N N 15 113.815 0.000 . 1 . . . . 646 SER N . 19150 1 938 . 1 1 206 206 ILE H H 1 7.919 0.000 . 1 . . . . 647 ILE H . 19150 1 939 . 1 1 206 206 ILE C C 13 178.464 0.000 . 1 . . . . 647 ILE C . 19150 1 940 . 1 1 206 206 ILE CA C 13 64.288 0.000 . 1 . . . . 647 ILE CA . 19150 1 941 . 1 1 206 206 ILE CB C 13 37.715 0.000 . 1 . . . . 647 ILE CB . 19150 1 942 . 1 1 206 206 ILE N N 15 120.769 0.000 . 1 . . . . 647 ILE N . 19150 1 943 . 1 1 207 207 ALA H H 1 7.984 0.000 . 1 . . . . 648 ALA H . 19150 1 944 . 1 1 207 207 ALA HA H 1 4.141 0.000 . 1 . . . . 648 ALA HA . 19150 1 945 . 1 1 207 207 ALA C C 13 180.592 0.000 . 1 . . . . 648 ALA C . 19150 1 946 . 1 1 207 207 ALA CA C 13 54.744 0.000 . 1 . . . . 648 ALA CA . 19150 1 947 . 1 1 207 207 ALA CB C 13 18.941 0.000 . 1 . . . . 648 ALA CB . 19150 1 948 . 1 1 207 207 ALA N N 15 122.931 0.000 . 1 . . . . 648 ALA N . 19150 1 949 . 1 1 208 208 LEU H H 1 8.568 0.000 . 1 . . . . 649 LEU H . 19150 1 950 . 1 1 208 208 LEU HA H 1 3.616 0.000 . 1 . . . . 649 LEU HA . 19150 1 951 . 1 1 208 208 LEU C C 13 178.025 0.000 . 1 . . . . 649 LEU C . 19150 1 952 . 1 1 208 208 LEU CA C 13 58.002 0.000 . 1 . . . . 649 LEU CA . 19150 1 953 . 1 1 208 208 LEU CB C 13 41.842 0.000 . 1 . . . . 649 LEU CB . 19150 1 954 . 1 1 208 208 LEU N N 15 120.237 0.000 . 1 . . . . 649 LEU N . 19150 1 955 . 1 1 209 209 GLN H H 1 7.631 0.000 . 1 . . . . 650 GLN H . 19150 1 956 . 1 1 209 209 GLN HA H 1 3.832 0.000 . 1 . . . . 650 GLN HA . 19150 1 957 . 1 1 209 209 GLN C C 13 178.478 0.000 . 1 . . . . 650 GLN C . 19150 1 958 . 1 1 209 209 GLN CA C 13 59.355 0.000 . 1 . . . . 650 GLN CA . 19150 1 959 . 1 1 209 209 GLN CB C 13 28.634 0.000 . 1 . . . . 650 GLN CB . 19150 1 960 . 1 1 209 209 GLN N N 15 118.348 0.000 . 1 . . . . 650 GLN N . 19150 1 961 . 1 1 210 210 GLN H H 1 7.705 0.000 . 1 . . . . 651 GLN H . 19150 1 962 . 1 1 210 210 GLN HA H 1 4.208 0.000 . 1 . . . . 651 GLN HA . 19150 1 963 . 1 1 210 210 GLN C C 13 177.806 0.000 . 1 . . . . 651 GLN C . 19150 1 964 . 1 1 210 210 GLN CA C 13 58.326 0.000 . 1 . . . . 651 GLN CA . 19150 1 965 . 1 1 210 210 GLN CB C 13 28.471 0.000 . 1 . . . . 651 GLN CB . 19150 1 966 . 1 1 210 210 GLN N N 15 118.317 0.000 . 1 . . . . 651 GLN N . 19150 1 967 . 1 1 211 211 ALA H H 1 8.313 0.000 . 1 . . . . 652 ALA H . 19150 1 968 . 1 1 211 211 ALA HA H 1 4.163 0.000 . 1 . . . . 652 ALA HA . 19150 1 969 . 1 1 211 211 ALA C C 13 180.311 0.000 . 1 . . . . 652 ALA C . 19150 1 970 . 1 1 211 211 ALA CA C 13 54.810 0.000 . 1 . . . . 652 ALA CA . 19150 1 971 . 1 1 211 211 ALA CB C 13 17.767 0.000 . 1 . . . . 652 ALA CB . 19150 1 972 . 1 1 211 211 ALA N N 15 121.808 0.000 . 1 . . . . 652 ALA N . 19150 1 973 . 1 1 212 212 GLU H H 1 8.532 0.000 . 1 . . . . 653 GLU H . 19150 1 974 . 1 1 212 212 GLU HA H 1 3.803 0.000 . 1 . . . . 653 GLU HA . 19150 1 975 . 1 1 212 212 GLU C C 13 178.328 0.000 . 1 . . . . 653 GLU C . 19150 1 976 . 1 1 212 212 GLU CA C 13 59.682 0.000 . 1 . . . . 653 GLU CA . 19150 1 977 . 1 1 212 212 GLU CB C 13 29.820 0.000 . 1 . . . . 653 GLU CB . 19150 1 978 . 1 1 212 212 GLU N N 15 118.807 0.000 . 1 . . . . 653 GLU N . 19150 1 979 . 1 1 213 213 TYR H H 1 7.583 0.000 . 1 . . . . 654 TYR H . 19150 1 980 . 1 1 213 213 TYR HA H 1 4.335 0.000 . 1 . . . . 654 TYR HA . 19150 1 981 . 1 1 213 213 TYR C C 13 177.681 0.000 . 1 . . . . 654 TYR C . 19150 1 982 . 1 1 213 213 TYR CA C 13 60.890 0.000 . 1 . . . . 654 TYR CA . 19150 1 983 . 1 1 213 213 TYR CB C 13 37.702 0.000 . 1 . . . . 654 TYR CB . 19150 1 984 . 1 1 213 213 TYR N N 15 119.905 0.000 . 1 . . . . 654 TYR N . 19150 1 985 . 1 1 214 214 ILE H H 1 7.830 0.000 . 1 . . . . 655 ILE H . 19150 1 986 . 1 1 214 214 ILE HA H 1 3.620 0.000 . 1 . . . . 655 ILE HA . 19150 1 987 . 1 1 214 214 ILE C C 13 178.783 0.000 . 1 . . . . 655 ILE C . 19150 1 988 . 1 1 214 214 ILE CA C 13 64.066 0.000 . 1 . . . . 655 ILE CA . 19150 1 989 . 1 1 214 214 ILE CB C 13 37.547 0.000 . 1 . . . . 655 ILE CB . 19150 1 990 . 1 1 214 214 ILE N N 15 118.997 0.000 . 1 . . . . 655 ILE N . 19150 1 991 . 1 1 215 215 GLU H H 1 7.988 0.000 . 1 . . . . 656 GLU H . 19150 1 992 . 1 1 215 215 GLU HA H 1 4.162 0.000 . 1 . . . . 656 GLU HA . 19150 1 993 . 1 1 215 215 GLU C C 13 178.837 0.000 . 1 . . . . 656 GLU C . 19150 1 994 . 1 1 215 215 GLU CA C 13 58.724 0.000 . 1 . . . . 656 GLU CA . 19150 1 995 . 1 1 215 215 GLU CB C 13 28.930 0.000 . 1 . . . . 656 GLU CB . 19150 1 996 . 1 1 215 215 GLU N N 15 120.722 0.000 . 1 . . . . 656 GLU N . 19150 1 997 . 1 1 216 216 GLN H H 1 8.087 0.000 . 1 . . . . 657 GLN H . 19150 1 998 . 1 1 216 216 GLN HA H 1 4.057 0.000 . 1 . . . . 657 GLN HA . 19150 1 999 . 1 1 216 216 GLN C C 13 178.853 0.000 . 1 . . . . 657 GLN C . 19150 1 1000 . 1 1 216 216 GLN CA C 13 58.609 0.000 . 1 . . . . 657 GLN CA . 19150 1 1001 . 1 1 216 216 GLN CB C 13 28.166 0.000 . 1 . . . . 657 GLN CB . 19150 1 1002 . 1 1 216 216 GLN N N 15 117.983 0.000 . 1 . . . . 657 GLN N . 19150 1 1003 . 1 1 217 217 LEU H H 1 7.822 0.000 . 1 . . . . 658 LEU H . 19150 1 1004 . 1 1 217 217 LEU HA H 1 4.009 0.000 . 1 . . . . 658 LEU HA . 19150 1 1005 . 1 1 217 217 LEU C C 13 179.066 0.000 . 1 . . . . 658 LEU C . 19150 1 1006 . 1 1 217 217 LEU CA C 13 57.369 0.000 . 1 . . . . 658 LEU CA . 19150 1 1007 . 1 1 217 217 LEU CB C 13 41.886 0.000 . 1 . . . . 658 LEU CB . 19150 1 1008 . 1 1 217 217 LEU N N 15 120.230 0.000 . 1 . . . . 658 LEU N . 19150 1 1009 . 1 1 218 218 ARG H H 1 7.897 0.000 . 1 . . . . 659 ARG H . 19150 1 1010 . 1 1 218 218 ARG HA H 1 4.063 0.000 . 1 . . . . 659 ARG HA . 19150 1 1011 . 1 1 218 218 ARG C C 13 178.463 0.000 . 1 . . . . 659 ARG C . 19150 1 1012 . 1 1 218 218 ARG CA C 13 58.636 0.000 . 1 . . . . 659 ARG CA . 19150 1 1013 . 1 1 218 218 ARG CB C 13 30.134 0.000 . 1 . . . . 659 ARG CB . 19150 1 1014 . 1 1 218 218 ARG N N 15 119.642 0.000 . 1 . . . . 659 ARG N . 19150 1 1015 . 1 1 219 219 LEU H H 1 7.813 0.000 . 1 . . . . 660 LEU H . 19150 1 1016 . 1 1 219 219 LEU HA H 1 4.198 0.000 . 1 . . . . 660 LEU HA . 19150 1 1017 . 1 1 219 219 LEU C C 13 178.587 0.000 . 1 . . . . 660 LEU C . 19150 1 1018 . 1 1 219 219 LEU CA C 13 56.443 0.000 . 1 . . . . 660 LEU CA . 19150 1 1019 . 1 1 219 219 LEU CB C 13 42.084 0.000 . 1 . . . . 660 LEU CB . 19150 1 1020 . 1 1 219 219 LEU N N 15 118.830 0.000 . 1 . . . . 660 LEU N . 19150 1 1021 . 1 1 220 220 LYS H H 1 7.807 0.000 . 1 . . . . 661 LYS H . 19150 1 1022 . 1 1 220 220 LYS HA H 1 4.243 0.000 . 1 . . . . 661 LYS HA . 19150 1 1023 . 1 1 220 220 LYS C C 13 176.784 0.000 . 1 . . . . 661 LYS C . 19150 1 1024 . 1 1 220 220 LYS CA C 13 57.195 0.000 . 1 . . . . 661 LYS CA . 19150 1 1025 . 1 1 220 220 LYS CB C 13 32.537 0.000 . 1 . . . . 661 LYS CB . 19150 1 1026 . 1 1 220 220 LYS N N 15 119.392 0.000 . 1 . . . . 661 LYS N . 19150 1 1027 . 1 1 221 221 ASN H H 1 8.015 0.000 . 1 . . . . 662 ASN H . 19150 1 1028 . 1 1 221 221 ASN HA H 1 4.731 0.000 . 1 . . . . 662 ASN HA . 19150 1 1029 . 1 1 221 221 ASN C C 13 174.966 0.000 . 1 . . . . 662 ASN C . 19150 1 1030 . 1 1 221 221 ASN CA C 13 53.654 0.000 . 1 . . . . 662 ASN CA . 19150 1 1031 . 1 1 221 221 ASN CB C 13 38.832 0.000 . 1 . . . . 662 ASN CB . 19150 1 1032 . 1 1 221 221 ASN N N 15 117.698 0.000 . 1 . . . . 662 ASN N . 19150 1 1033 . 1 1 222 222 LEU H H 1 7.935 0.000 . 1 . . . . 663 LEU H . 19150 1 1034 . 1 1 222 222 LEU HA H 1 4.383 0.000 . 1 . . . . 663 LEU HA . 19150 1 1035 . 1 1 222 222 LEU C C 13 176.464 0.000 . 1 . . . . 663 LEU C . 19150 1 1036 . 1 1 222 222 LEU CA C 13 55.385 0.000 . 1 . . . . 663 LEU CA . 19150 1 1037 . 1 1 222 222 LEU CB C 13 42.454 0.000 . 1 . . . . 663 LEU CB . 19150 1 1038 . 1 1 222 222 LEU N N 15 121.692 0.000 . 1 . . . . 663 LEU N . 19150 1 1039 . 1 1 223 223 GLU H H 1 7.782 0.000 . 1 . . . . 664 GLU H . 19150 1 1040 . 1 1 223 223 GLU HA H 1 4.115 0.000 . 1 . . . . 664 GLU HA . 19150 1 1041 . 1 1 223 223 GLU C C 13 181.091 0.000 . 1 . . . . 664 GLU C . 19150 1 1042 . 1 1 223 223 GLU CA C 13 58.193 0.000 . 1 . . . . 664 GLU CA . 19150 1 1043 . 1 1 223 223 GLU CB C 13 31.184 0.000 . 1 . . . . 664 GLU CB . 19150 1 1044 . 1 1 223 223 GLU N N 15 126.037 0.000 . 1 . . . . 664 GLU N . 19150 1 stop_ save_