data_19629 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19629 _Entry.Title ; 1H, 15N, and 13C Chemical Shift Assignments of the Dark State of a Cyanobacterial GAF Domain (NpF2164-GAF3) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-11-21 _Entry.Accession_date 2013-11-21 _Entry.Last_release_date 2014-02-11 _Entry.Original_release_date 2014-02-11 _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 . . . 19629 2 Nathan Rockwell . . . 19629 3 Shelley Martin . . . 19629 4 Jerry Dallas . . . 19629 5 J. Lagarias . . . 19629 6 James Ames . . . 19629 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19629 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 357 19629 '15N chemical shifts' 132 19629 '1H chemical shifts' 213 19629 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 . . 2014-02-11 2013-11-21 original author . 19629 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19629 _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 . . . 19629 1 2 Nathan Rockwell . C. . 19629 1 3 Shelley Martin . S. . 19629 1 4 'J. Clark' Lagarias . . . 19629 1 5 James Ames . B. . 19629 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19629 _Assembly.ID 1 _Assembly.Name 'Cyanobacterial GAF domain' _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 'Cyanobacterial GAF domain' 1 $Cyanobacterial_GAF_domain A . yes native no no . . . 19629 1 2 Phycocyanobilin 2 $entity_CYC A . no native no no . . . 19629 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 thioether single . 1 . 1 CYS 150 150 SG . 2 . 2 CYC 1 1 CAC . 'Cyanobacterial GAF domain' 591 CYS SG . Phycocyanobilin na na na 19629 1 2 thioether single . 1 . 1 CYS 105 105 SG . 2 . 2 CYC 1 1 CHA . 'Cyanobacterial GAF domain' 546 CYS SG . Phycocyanobilin na na na 19629 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Cyanobacterial_GAF_domain _Entity.Sf_category entity _Entity.Sf_framecode Cyanobacterial_GAF_domain _Entity.Entry_ID 19629 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Cyanobacterial_GAF_domain _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 RTLFRTATQERRRFLKCDRV 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 'other bond and free' _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 19150 . NpF2164-GAF3 . . . . . 100.00 223 99.55 99.55 1.59e-162 . . . . 19629 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 . 19629 1 2 443 GLY . 19629 1 3 444 SER . 19629 1 4 445 SER . 19629 1 5 446 HIS . 19629 1 6 447 HIS . 19629 1 7 448 HIS . 19629 1 8 449 HIS . 19629 1 9 450 HIS . 19629 1 10 451 HIS . 19629 1 11 452 SER . 19629 1 12 453 SER . 19629 1 13 454 GLY . 19629 1 14 455 LEU . 19629 1 15 456 VAL . 19629 1 16 457 PRO . 19629 1 17 458 ARG . 19629 1 18 459 GLY . 19629 1 19 460 SER . 19629 1 20 461 HIS . 19629 1 21 462 MET . 19629 1 22 463 GLU . 19629 1 23 464 ARG . 19629 1 24 465 GLU . 19629 1 25 466 ARG . 19629 1 26 467 THR . 19629 1 27 468 VAL . 19629 1 28 469 PHE . 19629 1 29 470 GLY . 19629 1 30 471 ILE . 19629 1 31 472 ILE . 19629 1 32 473 GLU . 19629 1 33 474 LYS . 19629 1 34 475 ILE . 19629 1 35 476 GLY . 19629 1 36 477 GLN . 19629 1 37 478 ALA . 19629 1 38 479 THR . 19629 1 39 480 ASP . 19629 1 40 481 LEU . 19629 1 41 482 ARG . 19629 1 42 483 THR . 19629 1 43 484 LEU . 19629 1 44 485 PHE . 19629 1 45 486 ARG . 19629 1 46 487 THR . 19629 1 47 488 ALA . 19629 1 48 489 THR . 19629 1 49 490 GLN . 19629 1 50 491 GLU . 19629 1 51 492 ARG . 19629 1 52 493 ARG . 19629 1 53 494 ARG . 19629 1 54 495 PHE . 19629 1 55 496 LEU . 19629 1 56 497 LYS . 19629 1 57 498 CYS . 19629 1 58 499 ASP . 19629 1 59 500 ARG . 19629 1 60 501 VAL . 19629 1 61 502 VAL . 19629 1 62 503 VAL . 19629 1 63 504 TYR . 19629 1 64 505 GLN . 19629 1 65 506 PHE . 19629 1 66 507 HIS . 19629 1 67 508 PRO . 19629 1 68 509 ASP . 19629 1 69 510 TRP . 19629 1 70 511 SER . 19629 1 71 512 GLY . 19629 1 72 513 GLU . 19629 1 73 514 VAL . 19629 1 74 515 ILE . 19629 1 75 516 ALA . 19629 1 76 517 GLU . 19629 1 77 518 SER . 19629 1 78 519 VAL . 19629 1 79 520 GLY . 19629 1 80 521 ALA . 19629 1 81 522 GLY . 19629 1 82 523 TRP . 19629 1 83 524 SER . 19629 1 84 525 SER . 19629 1 85 526 LEU . 19629 1 86 527 VAL . 19629 1 87 528 GLU . 19629 1 88 529 MET . 19629 1 89 530 GLN . 19629 1 90 531 GLU . 19629 1 91 532 GLN . 19629 1 92 533 ASP . 19629 1 93 534 GLY . 19629 1 94 535 ILE . 19629 1 95 536 LEU . 19629 1 96 537 LYS . 19629 1 97 538 THR . 19629 1 98 539 GLY . 19629 1 99 540 LEU . 19629 1 100 541 ILE . 19629 1 101 542 SER . 19629 1 102 543 SER . 19629 1 103 544 GLU . 19629 1 104 545 ARG . 19629 1 105 546 CYS . 19629 1 106 547 ASN . 19629 1 107 548 ILE . 19629 1 108 549 LYS . 19629 1 109 550 ASP . 19629 1 110 551 TYR . 19629 1 111 552 GLY . 19629 1 112 553 SER . 19629 1 113 554 PRO . 19629 1 114 555 VAL . 19629 1 115 556 LYS . 19629 1 116 557 ALA . 19629 1 117 558 ASP . 19629 1 118 559 ALA . 19629 1 119 560 ASP . 19629 1 120 561 THR . 19629 1 121 562 TYR . 19629 1 122 563 LEU . 19629 1 123 564 LYS . 19629 1 124 565 GLU . 19629 1 125 566 THR . 19629 1 126 567 GLN . 19629 1 127 568 GLY . 19629 1 128 569 GLY . 19629 1 129 570 MET . 19629 1 130 571 TYR . 19629 1 131 572 ALA . 19629 1 132 573 LYS . 19629 1 133 574 GLY . 19629 1 134 575 THR . 19629 1 135 576 ARG . 19629 1 136 577 PHE . 19629 1 137 578 ARG . 19629 1 138 579 LYS . 19629 1 139 580 VAL . 19629 1 140 581 ASN . 19629 1 141 582 ASP . 19629 1 142 583 ILE . 19629 1 143 584 SER . 19629 1 144 585 ALA . 19629 1 145 586 ALA . 19629 1 146 587 GLY . 19629 1 147 588 PHE . 19629 1 148 589 SER . 19629 1 149 590 SER . 19629 1 150 591 CYS . 19629 1 151 592 TYR . 19629 1 152 593 LEU . 19629 1 153 594 GLU . 19629 1 154 595 SER . 19629 1 155 596 LEU . 19629 1 156 597 GLU . 19629 1 157 598 LYS . 19629 1 158 599 PHE . 19629 1 159 600 GLN . 19629 1 160 601 ALA . 19629 1 161 602 LYS . 19629 1 162 603 ALA . 19629 1 163 604 TYR . 19629 1 164 605 ILE . 19629 1 165 606 ILE . 19629 1 166 607 VAL . 19629 1 167 608 PRO . 19629 1 168 609 VAL . 19629 1 169 610 PHE . 19629 1 170 611 ARG . 19629 1 171 612 ALA . 19629 1 172 613 GLY . 19629 1 173 614 ASN . 19629 1 174 615 LEU . 19629 1 175 616 TRP . 19629 1 176 617 GLY . 19629 1 177 618 LEU . 19629 1 178 619 LEU . 19629 1 179 620 ALA . 19629 1 180 621 ALA . 19629 1 181 622 TYR . 19629 1 182 623 GLN . 19629 1 183 624 ASN . 19629 1 184 625 SER . 19629 1 185 626 GLU . 19629 1 186 627 VAL . 19629 1 187 628 ARG . 19629 1 188 629 GLN . 19629 1 189 630 TRP . 19629 1 190 631 THR . 19629 1 191 632 GLU . 19629 1 192 633 GLU . 19629 1 193 634 GLU . 19629 1 194 635 ALA . 19629 1 195 636 GLY . 19629 1 196 637 ALA . 19629 1 197 638 LEU . 19629 1 198 639 LEU . 19629 1 199 640 GLN . 19629 1 200 641 ILE . 19629 1 201 642 ALA . 19629 1 202 643 GLU . 19629 1 203 644 PRO . 19629 1 204 645 LEU . 19629 1 205 646 SER . 19629 1 206 647 ILE . 19629 1 207 648 ALA . 19629 1 208 649 LEU . 19629 1 209 650 GLN . 19629 1 210 651 GLN . 19629 1 211 652 ALA . 19629 1 212 653 GLU . 19629 1 213 654 TYR . 19629 1 214 655 ILE . 19629 1 215 656 GLU . 19629 1 216 657 GLN . 19629 1 217 658 LEU . 19629 1 218 659 ARG . 19629 1 219 660 LEU . 19629 1 220 661 LYS . 19629 1 221 662 ASN . 19629 1 222 663 LEU . 19629 1 223 664 GLU . 19629 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 19629 1 . GLY 2 2 19629 1 . SER 3 3 19629 1 . SER 4 4 19629 1 . HIS 5 5 19629 1 . HIS 6 6 19629 1 . HIS 7 7 19629 1 . HIS 8 8 19629 1 . HIS 9 9 19629 1 . HIS 10 10 19629 1 . SER 11 11 19629 1 . SER 12 12 19629 1 . GLY 13 13 19629 1 . LEU 14 14 19629 1 . VAL 15 15 19629 1 . PRO 16 16 19629 1 . ARG 17 17 19629 1 . GLY 18 18 19629 1 . SER 19 19 19629 1 . HIS 20 20 19629 1 . MET 21 21 19629 1 . GLU 22 22 19629 1 . ARG 23 23 19629 1 . GLU 24 24 19629 1 . ARG 25 25 19629 1 . THR 26 26 19629 1 . VAL 27 27 19629 1 . PHE 28 28 19629 1 . GLY 29 29 19629 1 . ILE 30 30 19629 1 . ILE 31 31 19629 1 . GLU 32 32 19629 1 . LYS 33 33 19629 1 . ILE 34 34 19629 1 . GLY 35 35 19629 1 . GLN 36 36 19629 1 . ALA 37 37 19629 1 . THR 38 38 19629 1 . ASP 39 39 19629 1 . LEU 40 40 19629 1 . ARG 41 41 19629 1 . THR 42 42 19629 1 . LEU 43 43 19629 1 . PHE 44 44 19629 1 . ARG 45 45 19629 1 . THR 46 46 19629 1 . ALA 47 47 19629 1 . THR 48 48 19629 1 . GLN 49 49 19629 1 . GLU 50 50 19629 1 . ARG 51 51 19629 1 . ARG 52 52 19629 1 . ARG 53 53 19629 1 . PHE 54 54 19629 1 . LEU 55 55 19629 1 . LYS 56 56 19629 1 . CYS 57 57 19629 1 . ASP 58 58 19629 1 . ARG 59 59 19629 1 . VAL 60 60 19629 1 . VAL 61 61 19629 1 . VAL 62 62 19629 1 . TYR 63 63 19629 1 . GLN 64 64 19629 1 . PHE 65 65 19629 1 . HIS 66 66 19629 1 . PRO 67 67 19629 1 . ASP 68 68 19629 1 . TRP 69 69 19629 1 . SER 70 70 19629 1 . GLY 71 71 19629 1 . GLU 72 72 19629 1 . VAL 73 73 19629 1 . ILE 74 74 19629 1 . ALA 75 75 19629 1 . GLU 76 76 19629 1 . SER 77 77 19629 1 . VAL 78 78 19629 1 . GLY 79 79 19629 1 . ALA 80 80 19629 1 . GLY 81 81 19629 1 . TRP 82 82 19629 1 . SER 83 83 19629 1 . SER 84 84 19629 1 . LEU 85 85 19629 1 . VAL 86 86 19629 1 . GLU 87 87 19629 1 . MET 88 88 19629 1 . GLN 89 89 19629 1 . GLU 90 90 19629 1 . GLN 91 91 19629 1 . ASP 92 92 19629 1 . GLY 93 93 19629 1 . ILE 94 94 19629 1 . LEU 95 95 19629 1 . LYS 96 96 19629 1 . THR 97 97 19629 1 . GLY 98 98 19629 1 . LEU 99 99 19629 1 . ILE 100 100 19629 1 . SER 101 101 19629 1 . SER 102 102 19629 1 . GLU 103 103 19629 1 . ARG 104 104 19629 1 . CYS 105 105 19629 1 . ASN 106 106 19629 1 . ILE 107 107 19629 1 . LYS 108 108 19629 1 . ASP 109 109 19629 1 . TYR 110 110 19629 1 . GLY 111 111 19629 1 . SER 112 112 19629 1 . PRO 113 113 19629 1 . VAL 114 114 19629 1 . LYS 115 115 19629 1 . ALA 116 116 19629 1 . ASP 117 117 19629 1 . ALA 118 118 19629 1 . ASP 119 119 19629 1 . THR 120 120 19629 1 . TYR 121 121 19629 1 . LEU 122 122 19629 1 . LYS 123 123 19629 1 . GLU 124 124 19629 1 . THR 125 125 19629 1 . GLN 126 126 19629 1 . GLY 127 127 19629 1 . GLY 128 128 19629 1 . MET 129 129 19629 1 . TYR 130 130 19629 1 . ALA 131 131 19629 1 . LYS 132 132 19629 1 . GLY 133 133 19629 1 . THR 134 134 19629 1 . ARG 135 135 19629 1 . PHE 136 136 19629 1 . ARG 137 137 19629 1 . LYS 138 138 19629 1 . VAL 139 139 19629 1 . ASN 140 140 19629 1 . ASP 141 141 19629 1 . ILE 142 142 19629 1 . SER 143 143 19629 1 . ALA 144 144 19629 1 . ALA 145 145 19629 1 . GLY 146 146 19629 1 . PHE 147 147 19629 1 . SER 148 148 19629 1 . SER 149 149 19629 1 . CYS 150 150 19629 1 . TYR 151 151 19629 1 . LEU 152 152 19629 1 . GLU 153 153 19629 1 . SER 154 154 19629 1 . LEU 155 155 19629 1 . GLU 156 156 19629 1 . LYS 157 157 19629 1 . PHE 158 158 19629 1 . GLN 159 159 19629 1 . ALA 160 160 19629 1 . LYS 161 161 19629 1 . ALA 162 162 19629 1 . TYR 163 163 19629 1 . ILE 164 164 19629 1 . ILE 165 165 19629 1 . VAL 166 166 19629 1 . PRO 167 167 19629 1 . VAL 168 168 19629 1 . PHE 169 169 19629 1 . ARG 170 170 19629 1 . ALA 171 171 19629 1 . GLY 172 172 19629 1 . ASN 173 173 19629 1 . LEU 174 174 19629 1 . TRP 175 175 19629 1 . GLY 176 176 19629 1 . LEU 177 177 19629 1 . LEU 178 178 19629 1 . ALA 179 179 19629 1 . ALA 180 180 19629 1 . TYR 181 181 19629 1 . GLN 182 182 19629 1 . ASN 183 183 19629 1 . SER 184 184 19629 1 . GLU 185 185 19629 1 . VAL 186 186 19629 1 . ARG 187 187 19629 1 . GLN 188 188 19629 1 . TRP 189 189 19629 1 . THR 190 190 19629 1 . GLU 191 191 19629 1 . GLU 192 192 19629 1 . GLU 193 193 19629 1 . ALA 194 194 19629 1 . GLY 195 195 19629 1 . ALA 196 196 19629 1 . LEU 197 197 19629 1 . LEU 198 198 19629 1 . GLN 199 199 19629 1 . ILE 200 200 19629 1 . ALA 201 201 19629 1 . GLU 202 202 19629 1 . PRO 203 203 19629 1 . LEU 204 204 19629 1 . SER 205 205 19629 1 . ILE 206 206 19629 1 . ALA 207 207 19629 1 . LEU 208 208 19629 1 . GLN 209 209 19629 1 . GLN 210 210 19629 1 . ALA 211 211 19629 1 . GLU 212 212 19629 1 . TYR 213 213 19629 1 . ILE 214 214 19629 1 . GLU 215 215 19629 1 . GLN 216 216 19629 1 . LEU 217 217 19629 1 . ARG 218 218 19629 1 . LEU 219 219 19629 1 . LYS 220 220 19629 1 . ASN 221 221 19629 1 . LEU 222 222 19629 1 . GLU 223 223 19629 1 stop_ save_ save_entity_CYC _Entity.Sf_category entity _Entity.Sf_framecode entity_CYC _Entity.Entry_ID 19629 _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 . _Entity.Thiol_state . _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 19629 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID PHYCOCYANOBILIN BMRB 19629 2 CYC 'Three letter code' 19629 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 19629 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 19629 2 2 1 CYC C1B 19629 2 3 1 CYC C1C 19629 2 4 1 CYC C1D 19629 2 5 1 CYC C2A 19629 2 6 1 CYC C2B 19629 2 7 1 CYC C2C 19629 2 8 1 CYC C2D 19629 2 9 1 CYC C3A 19629 2 10 1 CYC C3B 19629 2 11 1 CYC C3C 19629 2 12 1 CYC C3D 19629 2 13 1 CYC C4A 19629 2 14 1 CYC C4B 19629 2 15 1 CYC C4C 19629 2 16 1 CYC C4D 19629 2 17 1 CYC CAA 19629 2 18 1 CYC CAB 19629 2 19 1 CYC CAC 19629 2 20 1 CYC CAD 19629 2 21 1 CYC CBA 19629 2 22 1 CYC CBB 19629 2 23 1 CYC CBC 19629 2 24 1 CYC CBD 19629 2 25 1 CYC CGA 19629 2 26 1 CYC CGD 19629 2 27 1 CYC CHA 19629 2 28 1 CYC CHB 19629 2 29 1 CYC CHD 19629 2 30 1 CYC CMA 19629 2 31 1 CYC CMB 19629 2 32 1 CYC CMC 19629 2 33 1 CYC CMD 19629 2 34 1 CYC H2A 19629 2 35 1 CYC H2C 19629 2 36 1 CYC H2D 19629 2 37 1 CYC H3C 19629 2 38 1 CYC HAA1 19629 2 39 1 CYC HAA2 19629 2 40 1 CYC HAB1 19629 2 41 1 CYC HAB2 19629 2 42 1 CYC HAC1 19629 2 43 1 CYC HAC2 19629 2 44 1 CYC HAD1 19629 2 45 1 CYC HAD2 19629 2 46 1 CYC HB 19629 2 47 1 CYC HBA1 19629 2 48 1 CYC HBA2 19629 2 49 1 CYC HBB1 19629 2 50 1 CYC HBB2 19629 2 51 1 CYC HBB3 19629 2 52 1 CYC HBC1 19629 2 53 1 CYC HBC2 19629 2 54 1 CYC HBC3 19629 2 55 1 CYC HBD1 19629 2 56 1 CYC HBD2 19629 2 57 1 CYC HC 19629 2 58 1 CYC HD 19629 2 59 1 CYC HHA 19629 2 60 1 CYC HHB 19629 2 61 1 CYC HHD 19629 2 62 1 CYC HMA1 19629 2 63 1 CYC HMA2 19629 2 64 1 CYC HMA3 19629 2 65 1 CYC HMB1 19629 2 66 1 CYC HMB2 19629 2 67 1 CYC HMB3 19629 2 68 1 CYC HMC1 19629 2 69 1 CYC HMC2 19629 2 70 1 CYC HMC3 19629 2 71 1 CYC HMD1 19629 2 72 1 CYC HMD2 19629 2 73 1 CYC HMD3 19629 2 74 1 CYC NA 19629 2 75 1 CYC NB 19629 2 76 1 CYC NC 19629 2 77 1 CYC ND 19629 2 78 1 CYC O1A 19629 2 79 1 CYC O1D 19629 2 80 1 CYC O2A 19629 2 81 1 CYC O2D 19629 2 82 1 CYC OB 19629 2 83 1 CYC OC 19629 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 19629 _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 $Cyanobacterial_GAF_domain . 272131 organism . 'Nostoc punctiforme' cyanobacteria . . Bacteria . Nostoc punctiforme . . . . . . . . . . . . . . . . . . . . . 19629 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 19629 _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 $Cyanobacterial_GAF_domain . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET28 . . . . . . 19629 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 19629 _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 . _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 19629 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 19629 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 19629 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 19629 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 19629 CYC VXTXPYZGDQPMHK-GMXXPEQVSA-N InChIKey InChI 1.03 19629 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 19629 CYC (3R,4R)-4-ethyl-3-methyl-5-methylenepyrrolidin-2-one 'SYSTEMATIC NAME' ACD-LABS 4.04 19629 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 . 19629 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 . 19629 CYC C1A C1A C1A C1A . C . . N 0 . . . 1 no no . . . . 14.747 . -11.984 . -17.112 . -1.045 -0.538 -1.824 3 . 19629 CYC C2A C2A C2A C2A . C . . N 0 . . . 1 no no . . . . 13.728 . -11.126 . -16.625 . -2.224 -0.897 -2.519 4 . 19629 CYC C3A C3A C3A C3A . C . . N 0 . . . 1 no no . . . . 12.553 . -11.911 . -16.509 . -3.264 -0.664 -1.675 5 . 19629 CYC C4A C4A C4A C4A . C . . N 0 . . . 1 no no . . . . 12.899 . -13.242 . -16.846 . -2.714 -0.157 -0.475 6 . 19629 CYC CMA CMA CMA CMA . C . . N 0 . . . 1 no no . . . . 11.203 . -11.379 . -16.135 . -4.725 -0.897 -1.964 7 . 19629 CYC CAA CAA CAA CAA . C . . N 0 . . . 1 no no . . . . 13.886 . -9.738 . -16.100 . -2.309 -1.442 -3.922 8 . 19629 CYC CBA CBA CBA CBA . C . . N 0 . . . 1 no no . . . . 14.280 . -9.828 . -14.581 . -2.455 -0.283 -4.911 9 . 19629 CYC CGA CGA CGA CGA . C . . N 0 . . . 1 no no . . . . 15.763 . -9.548 . -14.423 . -2.541 -0.827 -6.313 10 . 19629 CYC O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 16.410 . -10.079 . -13.469 . -2.490 -2.020 -6.503 11 . 19629 CYC O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 16.282 . -8.743 . -15.262 . -2.673 0.011 -7.352 12 . 19629 CYC CHB CHB CHB CHB . C . . N 0 . . . 1 no no . . . . 12.006 . -14.365 . -16.911 . -3.447 0.224 0.675 13 . 19629 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 . 19629 CYC C1B C1B C1B C1B . C . . N 0 . . . 1 no no . . . . 11.114 . -14.835 . -15.895 . -2.805 0.840 1.727 15 . 19629 CYC C2B C2B C2B C2B . C . . N 0 . . . 1 no no . . . . 10.295 . -16.021 . -15.972 . -3.403 1.277 2.928 16 . 19629 CYC C3B C3B C3B C3B . C . . N 0 . . . 1 no no . . . . 9.520 . -16.056 . -14.783 . -2.423 1.826 3.695 17 . 19629 CYC C4B C4B C4B C4B . C . . N 0 . . . 1 no no . . . . 9.952 . -14.886 . -13.935 . -1.212 1.746 2.980 18 . 19629 CYC CMB CMB CMB CMB . C . . N 0 . . . 1 no no . . . . 10.208 . -17.019 . -17.077 . -4.859 1.150 3.298 19 . 19629 CYC CAB CAB CAB CAB . C . . N 0 . . . 1 no no . . . . 8.480 . -17.082 . -14.505 . -2.603 2.421 5.068 20 . 19629 CYC CBB CBB CBB CBB . C . . N 0 . . . 1 no no . . . . 7.111 . -16.406 . -14.410 . -2.299 1.360 6.127 21 . 19629 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 . 19629 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 . 19629 CYC C1C C1C C1C C1C . C . . N 0 . . . 1 no no . . . . 21.538 . -15.374 . -21.636 . 0.543 -1.978 3.536 24 . 19629 CYC C2C C2C C2C C2C . C . . R 0 . . . 1 no no . . . . 21.141 . -16.843 . -21.715 . 1.289 -1.467 4.747 25 . 19629 CYC C3C C3C C3C C3C . C . . R 0 . . . 1 no no . . . . 20.014 . -16.879 . -20.661 . 2.429 -0.616 4.154 26 . 19629 CYC C4C C4C C4C C4C . C . . N 0 . . . 1 no no . . . . 19.877 . -15.510 . -20.085 . 2.221 -0.722 2.659 27 . 19629 CYC CMC CMC CMC CMC . C . . N 0 . . . 1 no no . . . . 20.636 . -17.098 . -23.144 . 0.374 -0.605 5.620 28 . 19629 CYC CAC CAC CAC CAC . C . . N 0 . . . 1 no no . . . . 20.179 . -18.039 . -19.615 . 3.790 -1.190 4.549 29 . 19629 CYC CBC CBC CBC CBC . C . . N 0 . . . 1 no no . . . . 20.016 . -19.399 . -20.329 . 3.971 -1.077 6.064 30 . 19629 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 . 19629 CYC CHD CHD CHD CHD . C . . N 0 . . . 1 no no . . . . 18.816 . -15.053 . -19.282 . 2.984 -0.136 1.714 32 . 19629 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 . 19629 CYC C1D C1D C1D C1D . C . . N 0 . . . 1 yes no . . . . 18.494 . -13.816 . -18.691 . 2.589 -0.185 0.355 34 . 19629 CYC C2D C2D C2D C2D . C . . N 0 . . . 1 yes no . . . . 19.326 . -12.648 . -18.415 . 3.421 0.033 -0.744 35 . 19629 CYC C3D C3D C3D C3D . C . . N 0 . . . 1 yes no . . . . 18.480 . -11.682 . -17.886 . 2.662 -0.109 -1.885 36 . 19629 CYC C4D C4D C4D C4D . C . . N 0 . . . 1 yes no . . . . 17.178 . -12.262 . -17.796 . 1.350 -0.408 -1.486 37 . 19629 CYC CMD CMD CMD CMD . C . . N 0 . . . 1 no no . . . . 20.780 . -12.407 . -18.647 . 4.891 0.357 -0.693 38 . 19629 CYC CAD CAD CAD CAD . C . . N 0 . . . 1 no no . . . . 18.918 . -10.360 . -17.354 . 3.150 0.036 -3.303 39 . 19629 CYC CBD CBD CBD CBD . C . . N 0 . . . 1 no no . . . . 19.071 . -9.232 . -18.399 . 3.005 1.494 -3.745 40 . 19629 CYC CGD CGD CGD CGD . C . . N 0 . . . 1 no no . . . . 19.672 . -7.982 . -17.708 . 3.493 1.640 -5.163 41 . 19629 CYC O1D O1D O1D O1D . O . . N 0 . . . 1 no no . . . . 20.012 . -7.018 . -18.466 . 3.914 0.677 -5.760 42 . 19629 CYC O2D O2D O2D O2D . O . . N 0 . . . 1 no no . . . . 19.829 . -7.970 . -16.431 . 3.460 2.840 -5.764 43 . 19629 CYC HHA HHA HHA HHA . H . . N 0 . . . 1 no no . . . . 16.279 . -10.532 . -17.001 . 0.432 -0.854 -3.371 44 . 19629 CYC HMA1 HMA1 HMA1 1HMA . H . . N 0 . . . 0 no no . . . . 10.279 . -11.996 . -16.043 . -5.318 -0.611 -1.095 45 . 19629 CYC HMA2 HMA2 HMA2 2HMA . H . . N 0 . . . 0 no no . . . . 11.326 . -10.838 . -15.167 . -5.025 -0.296 -2.822 46 . 19629 CYC HMA3 HMA3 HMA3 3HMA . H . . N 0 . . . 0 no no . . . . 10.971 . -10.555 . -16.850 . -4.888 -1.952 -2.185 47 . 19629 CYC HAA1 HAA1 HAA1 1HAA . H . . N 0 . . . 0 no no . . . . 14.608 . -9.132 . -16.696 . -1.403 -2.002 -4.150 48 . 19629 CYC HAA2 HAA2 HAA2 2HAA . H . . N 0 . . . 0 no no . . . . 12.982 . -9.107 . -16.272 . -3.174 -2.100 -4.004 49 . 19629 CYC HBA1 HBA1 HBA1 1HBA . H . . N 0 . . . 0 no no . . . . 13.655 . -9.159 . -13.944 . -3.362 0.277 -4.682 50 . 19629 CYC HBA2 HBA2 HBA2 2HBA . H . . N 0 . . . 0 no no . . . . 13.985 . -10.802 . -14.126 . -1.590 0.375 -4.829 51 . 19629 CYC H2A H2A H2A H2A . H . . N 0 . . . 1 no no . . . . 17.210 . -8.567 . -15.163 . -2.728 -0.337 -8.252 52 . 19629 CYC HHB HHB HHB HHB . H . . N 0 . . . 1 no no . . . . 12.005 . -14.935 . -17.855 . -4.508 0.032 0.727 53 . 19629 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 . 19629 CYC HMB1 HMB1 HMB1 1HMB . H . . N 0 . . . 0 no no . . . . 9.575 . -17.935 . -17.136 . -5.400 0.668 2.483 55 . 19629 CYC HMB2 HMB2 HMB2 2HMB . H . . N 0 . . . 0 no no . . . . 9.969 . -16.430 . -17.993 . -4.953 0.549 4.202 56 . 19629 CYC HMB3 HMB3 HMB3 3HMB . H . . N 0 . . . 0 no no . . . . 11.253 . -17.365 . -17.250 . -5.277 2.141 3.475 57 . 19629 CYC HAB1 HAB1 HAB1 1HAB . H . . N 0 . . . 0 no no . . . . 8.491 . -17.907 . -15.254 . -1.922 3.263 5.191 58 . 19629 CYC HAB2 HAB2 HAB2 2HAB . H . . N 0 . . . 0 no no . . . . 8.715 . -17.686 . -13.598 . -3.631 2.766 5.183 59 . 19629 CYC HBB1 HBB1 HBB1 1HBB . H . . N 0 . . . 0 no no . . . . 6.331 . -17.175 . -14.201 . -2.429 1.791 7.120 60 . 19629 CYC HBB2 HBB2 HBB2 2HBB . H . . N 0 . . . 0 no no . . . . 7.099 . -15.580 . -13.661 . -2.981 0.518 6.004 61 . 19629 CYC HBB3 HBB3 HBB3 3HBB . H . . N 0 . . . 0 no no . . . . 6.875 . -15.801 . -15.316 . -1.272 1.016 6.012 62 . 19629 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 . 19629 CYC H2C H2C H2C H2C . H . . N 0 . . . 1 no no . . . . 21.929 . -17.608 . -21.522 . 1.694 -2.298 5.325 64 . 19629 CYC H3C H3C H3C H3C . H . . N 0 . . . 1 no no . . . . 19.043 . -17.143 . -21.142 . 2.342 0.420 4.480 65 . 19629 CYC HMC1 HMC1 HMC1 1HMC . H . . N 0 . . . 0 no no . . . . 20.345 . -18.172 . -23.201 . -0.364 -1.240 6.108 66 . 19629 CYC HMC2 HMC2 HMC2 2HMC . H . . N 0 . . . 0 no no . . . . 19.816 . -16.406 . -23.448 . 0.970 -0.093 6.376 67 . 19629 CYC HMC3 HMC3 HMC3 3HMC . H . . N 0 . . . 0 no no . . . . 21.371 . -16.800 . -23.927 . -0.133 0.130 4.997 68 . 19629 CYC HAC1 HAC1 HAC1 1HAC . H . . N 0 . . . 0 no no . . . . 21.140 . -17.968 . -19.054 . 4.580 -0.633 4.046 69 . 19629 CYC HAC2 HAC2 HAC2 2HAC . H . . N 0 . . . 0 no no . . . . 19.483 . -17.930 . -18.750 . 3.842 -2.239 4.255 70 . 19629 CYC HBC1 HBC1 HBC1 1HBC . H . . N 0 . . . 0 no no . . . . 20.133 . -20.222 . -19.586 . 4.921 -1.527 6.352 71 . 19629 CYC HBC2 HBC2 HBC2 2HBC . H . . N 0 . . . 0 no no . . . . 19.054 . -19.469 . -20.889 . 3.966 -0.026 6.353 72 . 19629 CYC HBC3 HBC3 HBC3 3HBC . H . . N 0 . . . 0 no no . . . . 20.711 . -19.508 . -21.193 . 3.156 -1.596 6.568 73 . 19629 CYC HHD HHD HHD HHD . H . . N 0 . . . 1 no no . . . . 18.071 . -15.838 . -19.068 . 3.895 0.371 1.993 74 . 19629 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 . 19629 CYC HMD1 HMD1 HMD1 1HMD . H . . N 0 . . . 0 no no . . . . 21.415 . -11.515 . -18.436 . 5.024 1.438 -0.658 76 . 19629 CYC HMD2 HMD2 HMD2 2HMD . H . . N 0 . . . 0 no no . . . . 21.294 . -13.250 . -18.129 . 5.332 -0.091 0.196 77 . 19629 CYC HMD3 HMD3 HMD3 3HMD . H . . N 0 . . . 0 no no . . . . 20.933 . -12.615 . -19.731 . 5.382 -0.040 -1.581 78 . 19629 CYC HAD1 HAD1 HAD1 1HAD . H . . N 0 . . . 0 no no . . . . 18.231 . -10.032 . -16.539 . 4.198 -0.257 -3.359 79 . 19629 CYC HAD2 HAD2 HAD2 2HAD . H . . N 0 . . . 0 no no . . . . 19.866 . -10.477 . -16.779 . 2.558 -0.602 -3.959 80 . 19629 CYC HBD1 HBD1 HBD1 1HBD . H . . N 0 . . . 0 no no . . . . 19.664 . -9.553 . -19.286 . 1.957 1.788 -3.690 81 . 19629 CYC HBD2 HBD2 HBD2 2HBD . H . . N 0 . . . 0 no no . . . . 18.113 . -9.007 . -18.924 . 3.596 2.133 -3.090 82 . 19629 CYC H2D H2D H2D H2D . H . . N 0 . . . 1 no no . . . . 20.197 . -7.203 . -16.007 . 3.774 2.933 -6.674 83 . 19629 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 . 19629 CYC 2 . SING CHA C4D no N 2 . 19629 CYC 3 . SING CHA HHA no N 3 . 19629 CYC 4 . SING NA C1A no N 4 . 19629 CYC 5 . DOUB NA C4A no N 5 . 19629 CYC 6 . SING C1A C2A no N 6 . 19629 CYC 7 . DOUB C2A C3A no N 7 . 19629 CYC 8 . SING C2A CAA no N 8 . 19629 CYC 9 . SING C3A C4A no N 9 . 19629 CYC 10 . SING C3A CMA no N 10 . 19629 CYC 11 . SING C4A CHB no N 11 . 19629 CYC 12 . SING CMA HMA1 no N 12 . 19629 CYC 13 . SING CMA HMA2 no N 13 . 19629 CYC 14 . SING CMA HMA3 no N 14 . 19629 CYC 15 . SING CAA CBA no N 15 . 19629 CYC 16 . SING CAA HAA1 no N 16 . 19629 CYC 17 . SING CAA HAA2 no N 17 . 19629 CYC 18 . SING CBA CGA no N 18 . 19629 CYC 19 . SING CBA HBA1 no N 19 . 19629 CYC 20 . SING CBA HBA2 no N 20 . 19629 CYC 21 . DOUB CGA O1A no N 21 . 19629 CYC 22 . SING CGA O2A no N 22 . 19629 CYC 23 . SING O2A H2A no N 23 . 19629 CYC 24 . DOUB CHB C1B no Z 24 . 19629 CYC 25 . SING CHB HHB no N 25 . 19629 CYC 26 . SING NB C1B no N 26 . 19629 CYC 27 . SING NB C4B no N 27 . 19629 CYC 28 . SING NB HB no N 28 . 19629 CYC 29 . SING C1B C2B no N 29 . 19629 CYC 30 . DOUB C2B C3B no N 30 . 19629 CYC 31 . SING C2B CMB no N 31 . 19629 CYC 32 . SING C3B C4B no N 32 . 19629 CYC 33 . SING C3B CAB no N 33 . 19629 CYC 34 . DOUB C4B OB no N 34 . 19629 CYC 35 . SING CMB HMB1 no N 35 . 19629 CYC 36 . SING CMB HMB2 no N 36 . 19629 CYC 37 . SING CMB HMB3 no N 37 . 19629 CYC 38 . SING CAB CBB no N 38 . 19629 CYC 39 . SING CAB HAB1 no N 39 . 19629 CYC 40 . SING CAB HAB2 no N 40 . 19629 CYC 41 . SING CBB HBB1 no N 41 . 19629 CYC 42 . SING CBB HBB2 no N 42 . 19629 CYC 43 . SING CBB HBB3 no N 43 . 19629 CYC 44 . SING NC C1C no N 44 . 19629 CYC 45 . SING NC C4C no N 45 . 19629 CYC 46 . SING NC HC no N 46 . 19629 CYC 47 . SING C1C C2C no N 47 . 19629 CYC 48 . DOUB C1C OC no N 48 . 19629 CYC 49 . SING C2C C3C no N 49 . 19629 CYC 50 . SING C2C CMC no N 50 . 19629 CYC 51 . SING C2C H2C no N 51 . 19629 CYC 52 . SING C3C C4C no N 52 . 19629 CYC 53 . SING C3C CAC no N 53 . 19629 CYC 54 . SING C3C H3C no N 54 . 19629 CYC 55 . DOUB C4C CHD no Z 55 . 19629 CYC 56 . SING CMC HMC1 no N 56 . 19629 CYC 57 . SING CMC HMC2 no N 57 . 19629 CYC 58 . SING CMC HMC3 no N 58 . 19629 CYC 59 . SING CAC CBC no N 59 . 19629 CYC 60 . SING CAC HAC1 no N 60 . 19629 CYC 61 . SING CAC HAC2 no N 61 . 19629 CYC 62 . SING CBC HBC1 no N 62 . 19629 CYC 63 . SING CBC HBC2 no N 63 . 19629 CYC 64 . SING CBC HBC3 no N 64 . 19629 CYC 65 . SING CHD C1D no N 65 . 19629 CYC 66 . SING CHD HHD no N 66 . 19629 CYC 67 . SING ND C1D yes N 67 . 19629 CYC 68 . SING ND C4D yes N 68 . 19629 CYC 69 . SING ND HD no N 69 . 19629 CYC 70 . DOUB C1D C2D yes N 70 . 19629 CYC 71 . SING C2D C3D yes N 71 . 19629 CYC 72 . SING C2D CMD no N 72 . 19629 CYC 73 . DOUB C3D C4D yes N 73 . 19629 CYC 74 . SING C3D CAD no N 74 . 19629 CYC 75 . SING CMD HMD1 no N 75 . 19629 CYC 76 . SING CMD HMD2 no N 76 . 19629 CYC 77 . SING CMD HMD3 no N 77 . 19629 CYC 78 . SING CAD CBD no N 78 . 19629 CYC 79 . SING CAD HAD1 no N 79 . 19629 CYC 80 . SING CAD HAD2 no N 80 . 19629 CYC 81 . SING CBD CGD no N 81 . 19629 CYC 82 . SING CBD HBD1 no N 82 . 19629 CYC 83 . SING CBD HBD2 no N 83 . 19629 CYC 84 . DOUB CGD O1D no N 84 . 19629 CYC 85 . SING CGD O2D no N 85 . 19629 CYC 86 . SING O2D H2D no N 86 . 19629 CYC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19629 _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 'Cyanobacterial GAF domain' '[U-99% 15N]' . . 1 $Cyanobacterial_GAF_domain . . 0.7 . . mM . . . . 19629 1 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 19629 1 3 TCEP [U-2H] . . . . . . 1.2 . . mM . . . . 19629 1 4 D2O '[U-99% 2H]' . . . . . . 7 . . % . . . . 19629 1 5 H2O 'natural abundance' . . . . . . 93 . . % . . . . 19629 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19629 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '15N AND 13C 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 'Cyanobacterial GAF domain' '[U-99% 13C; U-99% 15N]' . . 1 $Cyanobacterial_GAF_domain . . 0.7 . . mM . . . . 19629 2 2 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 19629 2 3 TCEP [U-2H] . . . . . . 1.2 . . mM . . . . 19629 2 4 D2O '[U-99% 2H]' . . . . . . 7 . . % . . . . 19629 2 5 H2O 'natural abundance' . . . . . . 93 . . % . . . . 19629 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 19629 _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 19629 1 pH 7.4 . pH 19629 1 pressure 1 . atm 19629 1 temperature 301 . K 19629 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 19629 _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' . . 19629 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19629 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19629 _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 . . 19629 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19629 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 19629 _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 19629 _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 . . . 19629 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 19629 _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 . . . . . . . . . . . . . . . . 19629 1 2 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19629 1 3 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19629 1 4 '3D HNCACO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19629 1 5 '3D HNCA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19629 1 6 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19629 1 7 '3D HBHA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19629 1 8 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19629 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 19629 _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 . . . . . . . . . 19629 1 H 1 water protons . . . . ppm 4.744 internal direct 1.000000000 . . . . . . . . . 19629 1 N 15 na na . . . . ppm 118.050 na indirect 0.101329118 . . . . . . . . . 19629 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 19629 _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' . . . 19629 1 2 '3D 1H-15N TOCSY' . . . 19629 1 3 '3D HNCO' . . . 19629 1 4 '3D HNCACO' . . . 19629 1 5 '3D HNCA' . . . 19629 1 6 '3D HNCACB' . . . 19629 1 7 '3D HBHA(CO)NH' . . . 19629 1 8 '3D CBCA(CO)NH' . . . 19629 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 27 27 VAL C C 13 177.349 0.000 . 1 . . . . 468 VAL CO . 19629 1 2 . 1 1 27 27 VAL CA C 13 66.195 0.024 . 1 . . . . 468 VAL CA . 19629 1 3 . 1 1 27 27 VAL CB C 13 31.118 0.000 . 1 . . . . 468 VAL CB . 19629 1 4 . 1 1 28 28 PHE H H 1 7.993 0.000 . 1 . . . . 469 PHE HN . 19629 1 5 . 1 1 28 28 PHE HA H 1 4.146 0.000 . 1 . . . . 469 PHE HA . 19629 1 6 . 1 1 28 28 PHE C C 13 178.168 0.000 . 1 . . . . 469 PHE CO . 19629 1 7 . 1 1 28 28 PHE CA C 13 61.208 0.000 . 1 . . . . 469 PHE CA . 19629 1 8 . 1 1 28 28 PHE CB C 13 38.095 0.000 . 1 . . . . 469 PHE CB . 19629 1 9 . 1 1 28 28 PHE N N 15 119.446 0.000 . 1 . . . . 469 PHE N . 19629 1 10 . 1 1 29 29 GLY H H 1 8.177 0.001 . 1 . . . . 470 GLY HN . 19629 1 11 . 1 1 29 29 GLY C C 13 176.704 0.000 . 1 . . . . 470 GLY CO . 19629 1 12 . 1 1 29 29 GLY CA C 13 46.863 0.000 . 1 . . . . 470 GLY CA . 19629 1 13 . 1 1 29 29 GLY N N 15 107.765 0.009 . 1 . . . . 470 GLY N . 19629 1 14 . 1 1 30 30 ILE H H 1 7.721 0.003 . 1 . . . . 471 ILE HN . 19629 1 15 . 1 1 30 30 ILE CA C 13 65.973 0.000 . 1 . . . . 471 ILE CA . 19629 1 16 . 1 1 30 30 ILE N N 15 122.777 0.033 . 1 . . . . 471 ILE N . 19629 1 17 . 1 1 31 31 ILE H H 1 7.911 0.003 . 1 . . . . 472 ILE HN . 19629 1 18 . 1 1 31 31 ILE C C 13 178.600 0.000 . 1 . . . . 472 ILE CO . 19629 1 19 . 1 1 31 31 ILE CA C 13 66.098 0.000 . 1 . . . . 472 ILE CA . 19629 1 20 . 1 1 31 31 ILE N N 15 120.755 0.031 . 1 . . . . 472 ILE N . 19629 1 21 . 1 1 32 32 GLU H H 1 8.137 0.003 . 1 . . . . 473 GLU HN . 19629 1 22 . 1 1 32 32 GLU HA H 1 3.920 0.000 . 1 . . . . 473 GLU HA . 19629 1 23 . 1 1 32 32 GLU C C 13 178.922 0.000 . 1 . . . . 473 GLU CO . 19629 1 24 . 1 1 32 32 GLU CA C 13 59.513 0.025 . 1 . . . . 473 GLU CA . 19629 1 25 . 1 1 32 32 GLU CB C 13 29.683 0.000 . 1 . . . . 473 GLU CB . 19629 1 26 . 1 1 32 32 GLU N N 15 120.772 0.027 . 1 . . . . 473 GLU N . 19629 1 27 . 1 1 33 33 LYS H H 1 7.557 0.011 . 1 . . . . 474 LYS HN . 19629 1 28 . 1 1 33 33 LYS HA H 1 4.001 0.000 . 1 . . . . 474 LYS HA . 19629 1 29 . 1 1 33 33 LYS C C 13 180.683 0.000 . 1 . . . . 474 LYS CO . 19629 1 30 . 1 1 33 33 LYS CA C 13 59.377 0.059 . 1 . . . . 474 LYS CA . 19629 1 31 . 1 1 33 33 LYS CB C 13 32.580 0.000 . 1 . . . . 474 LYS CB . 19629 1 32 . 1 1 33 33 LYS N N 15 118.986 0.024 . 1 . . . . 474 LYS N . 19629 1 33 . 1 1 34 34 ILE H H 1 8.502 0.006 . 6 . . . . 475 ILE HN . 19629 1 34 . 1 1 34 34 ILE HA H 1 3.643 0.000 . 1 . . . . 475 ILE HA . 19629 1 35 . 1 1 34 34 ILE C C 13 177.384 0.000 . 1 . . . . 475 ILE CO . 19629 1 36 . 1 1 34 34 ILE CA C 13 65.706 0.000 . 1 . . . . 475 ILE CA . 19629 1 37 . 1 1 34 34 ILE CB C 13 37.393 0.000 . 1 . . . . 475 ILE CB . 19629 1 38 . 1 1 34 34 ILE N N 15 120.034 0.047 . 1 . . . . 475 ILE N . 19629 1 39 . 1 1 35 35 GLY H H 1 7.814 0.015 . 1 . . . . 476 GLY HN . 19629 1 40 . 1 1 35 35 GLY C C 13 174.562 0.000 . 1 . . . . 476 GLY CO . 19629 1 41 . 1 1 35 35 GLY CA C 13 46.180 0.000 . 1 . . . . 476 GLY CA . 19629 1 42 . 1 1 35 35 GLY N N 15 105.319 0.018 . 1 . . . . 476 GLY N . 19629 1 43 . 1 1 36 36 GLN H H 1 7.247 0.000 . 1 . . . . 477 GLN HN . 19629 1 44 . 1 1 36 36 GLN HA H 1 4.326 0.000 . 1 . . . . 477 GLN HA . 19629 1 45 . 1 1 36 36 GLN C C 13 176.312 0.000 . 1 . . . . 477 GLN CO . 19629 1 46 . 1 1 36 36 GLN CA C 13 55.389 0.016 . 1 . . . . 477 GLN CA . 19629 1 47 . 1 1 36 36 GLN CB C 13 29.430 0.000 . 1 . . . . 477 GLN CB . 19629 1 48 . 1 1 36 36 GLN N N 15 116.628 0.000 . 1 . . . . 477 GLN N . 19629 1 49 . 1 1 37 37 ALA H H 1 7.416 0.004 . 1 . . . . 478 ALA HN . 19629 1 50 . 1 1 37 37 ALA C C 13 178.325 0.000 . 1 . . . . 478 ALA CO . 19629 1 51 . 1 1 37 37 ALA CA C 13 52.907 0.056 . 1 . . . . 478 ALA CA . 19629 1 52 . 1 1 37 37 ALA CB C 13 19.250 0.000 . 1 . . . . 478 ALA CB . 19629 1 53 . 1 1 37 37 ALA N N 15 122.828 0.028 . 1 . . . . 478 ALA N . 19629 1 54 . 1 1 38 38 THR H H 1 8.395 0.000 . 1 . . . . 479 THR HN . 19629 1 55 . 1 1 38 38 THR C C 13 173.682 0.000 . 1 . . . . 479 THR CO . 19629 1 56 . 1 1 38 38 THR CA C 13 61.971 0.000 . 1 . . . . 479 THR CA . 19629 1 57 . 1 1 38 38 THR CB C 13 69.457 0.000 . 1 . . . . 479 THR CB . 19629 1 58 . 1 1 38 38 THR N N 15 110.700 0.000 . 1 . . . . 479 THR N . 19629 1 59 . 1 1 39 39 ASP H H 1 7.511 0.002 . 1 . . . . 480 ASP HN . 19629 1 60 . 1 1 39 39 ASP C C 13 175.380 0.000 . 1 . . . . 480 ASP CO . 19629 1 61 . 1 1 39 39 ASP CA C 13 52.807 0.009 . 1 . . . . 480 ASP CA . 19629 1 62 . 1 1 39 39 ASP CB C 13 43.176 0.000 . 1 . . . . 480 ASP CB . 19629 1 63 . 1 1 39 39 ASP N N 15 117.348 0.015 . 1 . . . . 480 ASP N . 19629 1 64 . 1 1 40 40 LEU H H 1 8.747 0.002 . 1 . . . . 481 LEU HN . 19629 1 65 . 1 1 40 40 LEU HA H 1 3.733 0.000 . 1 . . . . 481 LEU HA . 19629 1 66 . 1 1 40 40 LEU C C 13 177.683 0.000 . 1 . . . . 481 LEU CO . 19629 1 67 . 1 1 40 40 LEU CA C 13 57.946 0.000 . 1 . . . . 481 LEU CA . 19629 1 68 . 1 1 40 40 LEU CB C 13 41.931 0.000 . 1 . . . . 481 LEU CB . 19629 1 69 . 1 1 40 40 LEU N N 15 121.933 0.028 . 1 . . . . 481 LEU N . 19629 1 70 . 1 1 41 41 ARG H H 1 8.312 0.001 . 1 . . . . 482 ARG HN . 19629 1 71 . 1 1 41 41 ARG HA H 1 4.089 0.000 . 1 . . . . 482 ARG HA . 19629 1 72 . 1 1 41 41 ARG C C 13 179.962 0.000 . 1 . . . . 482 ARG CO . 19629 1 73 . 1 1 41 41 ARG CA C 13 60.139 0.049 . 1 . . . . 482 ARG CA . 19629 1 74 . 1 1 41 41 ARG CB C 13 29.297 0.000 . 1 . . . . 482 ARG CB . 19629 1 75 . 1 1 41 41 ARG N N 15 118.095 0.026 . 1 . . . . 482 ARG N . 19629 1 76 . 1 1 42 42 THR H H 1 8.575 0.000 . 1 . . . . 483 THR HN . 19629 1 77 . 1 1 42 42 THR C C 13 176.700 0.000 . 1 . . . . 483 THR CO . 19629 1 78 . 1 1 42 42 THR CA C 13 66.794 0.000 . 1 . . . . 483 THR CA . 19629 1 79 . 1 1 42 42 THR CB C 13 68.032 0.000 . 1 . . . . 483 THR CB . 19629 1 80 . 1 1 42 42 THR N N 15 116.999 0.000 . 1 . . . . 483 THR N . 19629 1 81 . 1 1 43 43 LEU H H 1 8.109 0.000 . 1 . . . . 484 LEU HN . 19629 1 82 . 1 1 43 43 LEU C C 13 178.454 0.000 . 1 . . . . 484 LEU CO . 19629 1 83 . 1 1 43 43 LEU CA C 13 59.984 0.000 . 1 . . . . 484 LEU CA . 19629 1 84 . 1 1 43 43 LEU CB C 13 41.843 0.000 . 1 . . . . 484 LEU CB . 19629 1 85 . 1 1 43 43 LEU N N 15 126.275 0.006 . 1 . . . . 484 LEU N . 19629 1 86 . 1 1 44 44 PHE H H 1 8.304 0.000 . 1 . . . . 485 PHE HN . 19629 1 87 . 1 1 44 44 PHE C C 13 178.915 0.000 . 1 . . . . 485 PHE CO . 19629 1 88 . 1 1 44 44 PHE CA C 13 60.442 0.000 . 1 . . . . 485 PHE CA . 19629 1 89 . 1 1 44 44 PHE N N 15 115.939 0.000 . 1 . . . . 485 PHE N . 19629 1 90 . 1 1 45 45 ARG H H 1 8.355 0.000 . 1 . . . . 486 ARG HN . 19629 1 91 . 1 1 45 45 ARG HA H 1 4.062 0.000 . 1 . . . . 486 ARG HA . 19629 1 92 . 1 1 45 45 ARG C C 13 178.261 0.000 . 1 . . . . 486 ARG CO . 19629 1 93 . 1 1 45 45 ARG CA C 13 60.412 0.000 . 1 . . . . 486 ARG CA . 19629 1 94 . 1 1 45 45 ARG CB C 13 30.416 0.000 . 1 . . . . 486 ARG CB . 19629 1 95 . 1 1 45 45 ARG N N 15 122.129 0.000 . 1 . . . . 486 ARG N . 19629 1 96 . 1 1 46 46 THR H H 1 8.703 0.003 . 1 . . . . 487 THR HN . 19629 1 97 . 1 1 46 46 THR HA H 1 3.996 0.000 . 1 . . . . 487 THR HA . 19629 1 98 . 1 1 46 46 THR C C 13 175.798 0.000 . 1 . . . . 487 THR CO . 19629 1 99 . 1 1 46 46 THR CA C 13 66.669 0.000 . 1 . . . . 487 THR CA . 19629 1 100 . 1 1 46 46 THR CB C 13 68.898 0.000 . 1 . . . . 487 THR CB . 19629 1 101 . 1 1 46 46 THR N N 15 116.360 0.009 . 1 . . . . 487 THR N . 19629 1 102 . 1 1 47 47 ALA H H 1 8.517 0.001 . 1 . . . . 488 ALA HN . 19629 1 103 . 1 1 47 47 ALA HA H 1 3.760 0.000 . 1 . . . . 488 ALA HA . 19629 1 104 . 1 1 47 47 ALA C C 13 178.915 0.000 . 1 . . . . 488 ALA CO . 19629 1 105 . 1 1 47 47 ALA CA C 13 56.360 0.000 . 1 . . . . 488 ALA CA . 19629 1 106 . 1 1 47 47 ALA CB C 13 18.136 0.000 . 1 . . . . 488 ALA CB . 19629 1 107 . 1 1 47 47 ALA N N 15 121.043 0.022 . 1 . . . . 488 ALA N . 19629 1 108 . 1 1 48 48 THR H H 1 7.854 0.006 . 1 . . . . 489 THR HN . 19629 1 109 . 1 1 48 48 THR CA C 13 65.674 0.000 . 1 . . . . 489 THR CA . 19629 1 110 . 1 1 48 48 THR N N 15 104.211 0.023 . 1 . . . . 489 THR N . 19629 1 111 . 1 1 51 51 ARG C C 13 178.008 0.000 . 1 . . . . 492 ARG CO . 19629 1 112 . 1 1 51 51 ARG CA C 13 57.989 0.000 . 1 . . . . 492 ARG CA . 19629 1 113 . 1 1 52 52 ARG H H 1 8.193 0.001 . 1 . . . . 493 ARG HN . 19629 1 114 . 1 1 52 52 ARG HA H 1 4.050 0.000 . 1 . . . . 493 ARG HA . 19629 1 115 . 1 1 52 52 ARG C C 13 178.971 0.000 . 1 . . . . 493 ARG CO . 19629 1 116 . 1 1 52 52 ARG CA C 13 60.713 0.000 . 1 . . . . 493 ARG CA . 19629 1 117 . 1 1 52 52 ARG N N 15 120.329 0.015 . 1 . . . . 493 ARG N . 19629 1 118 . 1 1 53 53 ARG H H 1 7.553 0.001 . 1 . . . . 494 ARG HN . 19629 1 119 . 1 1 53 53 ARG C C 13 178.642 0.000 . 1 . . . . 494 ARG CO . 19629 1 120 . 1 1 53 53 ARG CA C 13 58.868 0.000 . 1 . . . . 494 ARG CA . 19629 1 121 . 1 1 53 53 ARG CB C 13 30.186 0.000 . 1 . . . . 494 ARG CB . 19629 1 122 . 1 1 53 53 ARG N N 15 116.744 0.027 . 1 . . . . 494 ARG N . 19629 1 123 . 1 1 54 54 PHE H H 1 8.301 0.000 . 1 . . . . 495 PHE HN . 19629 1 124 . 1 1 54 54 PHE HA H 1 4.293 0.000 . 1 . . . . 495 PHE HA . 19629 1 125 . 1 1 54 54 PHE C C 13 176.897 0.000 . 1 . . . . 495 PHE CO . 19629 1 126 . 1 1 54 54 PHE CA C 13 61.136 0.000 . 1 . . . . 495 PHE CA . 19629 1 127 . 1 1 54 54 PHE CB C 13 40.570 0.000 . 1 . . . . 495 PHE CB . 19629 1 128 . 1 1 54 54 PHE N N 15 120.366 0.000 . 1 . . . . 495 PHE N . 19629 1 129 . 1 1 55 55 LEU H H 1 8.511 0.000 . 1 . . . . 496 LEU HN . 19629 1 130 . 1 1 55 55 LEU C C 13 176.820 0.000 . 1 . . . . 496 LEU CO . 19629 1 131 . 1 1 55 55 LEU CA C 13 55.002 0.000 . 1 . . . . 496 LEU CA . 19629 1 132 . 1 1 55 55 LEU N N 15 114.695 0.000 . 1 . . . . 496 LEU N . 19629 1 133 . 1 1 56 56 LYS H H 1 8.053 0.000 . 1 . . . . 497 LYS HN . 19629 1 134 . 1 1 56 56 LYS C C 13 176.517 0.000 . 1 . . . . 497 LYS CO . 19629 1 135 . 1 1 56 56 LYS CA C 13 57.066 0.000 . 1 . . . . 497 LYS CA . 19629 1 136 . 1 1 56 56 LYS CB C 13 29.478 0.000 . 1 . . . . 497 LYS CB . 19629 1 137 . 1 1 56 56 LYS N N 15 118.604 0.000 . 1 . . . . 497 LYS N . 19629 1 138 . 1 1 57 57 CYS H H 1 7.547 0.000 . 1 . . . . 498 CYS HN . 19629 1 139 . 1 1 57 57 CYS HA H 1 5.945 0.000 . 1 . . . . 498 CYS HA . 19629 1 140 . 1 1 57 57 CYS C C 13 173.420 0.000 . 1 . . . . 498 CYS CO . 19629 1 141 . 1 1 57 57 CYS CA C 13 55.199 0.105 . 1 . . . . 498 CYS CA . 19629 1 142 . 1 1 57 57 CYS CB C 13 30.071 0.000 . 1 . . . . 498 CYS CB . 19629 1 143 . 1 1 57 57 CYS N N 15 113.331 0.000 . 1 . . . . 498 CYS N . 19629 1 144 . 1 1 58 58 ASP H H 1 7.703 0.001 . 1 . . . . 499 ASP HN . 19629 1 145 . 1 1 58 58 ASP C C 13 175.360 0.000 . 1 . . . . 499 ASP CO . 19629 1 146 . 1 1 58 58 ASP CA C 13 57.427 0.000 . 1 . . . . 499 ASP CA . 19629 1 147 . 1 1 58 58 ASP N N 15 116.748 0.020 . 1 . . . . 499 ASP N . 19629 1 148 . 1 1 59 59 ARG H H 1 8.019 0.000 . 1 . . . . 500 ARG HN . 19629 1 149 . 1 1 59 59 ARG HA H 1 5.462 0.000 . 1 . . . . 500 ARG HA . 19629 1 150 . 1 1 59 59 ARG C C 13 174.486 0.000 . 1 . . . . 500 ARG CO . 19629 1 151 . 1 1 59 59 ARG CA C 13 55.378 0.000 . 1 . . . . 500 ARG CA . 19629 1 152 . 1 1 59 59 ARG N N 15 119.136 0.000 . 1 . . . . 500 ARG N . 19629 1 153 . 1 1 60 60 VAL H H 1 9.439 0.000 . 1 . . . . 501 VAL HN . 19629 1 154 . 1 1 60 60 VAL C C 13 175.435 0.000 . 1 . . . . 501 VAL CO . 19629 1 155 . 1 1 60 60 VAL CA C 13 61.588 0.000 . 1 . . . . 501 VAL CA . 19629 1 156 . 1 1 60 60 VAL N N 15 128.658 0.012 . 1 . . . . 501 VAL N . 19629 1 157 . 1 1 61 61 VAL H H 1 9.567 0.001 . 1 . . . . 502 VAL HN . 19629 1 158 . 1 1 61 61 VAL C C 13 174.266 0.000 . 1 . . . . 502 VAL CO . 19629 1 159 . 1 1 61 61 VAL CA C 13 58.924 0.000 . 1 . . . . 502 VAL CA . 19629 1 160 . 1 1 61 61 VAL N N 15 120.265 0.021 . 1 . . . . 502 VAL N . 19629 1 161 . 1 1 62 62 VAL H H 1 8.178 0.003 . 1 . . . . 503 VAL HN . 19629 1 162 . 1 1 62 62 VAL HA H 1 4.837 0.000 . 1 . . . . 503 VAL HA . 19629 1 163 . 1 1 62 62 VAL C C 13 173.712 0.000 . 1 . . . . 503 VAL CO . 19629 1 164 . 1 1 62 62 VAL CA C 13 61.821 0.000 . 1 . . . . 503 VAL CA . 19629 1 165 . 1 1 62 62 VAL N N 15 119.032 0.000 . 1 . . . . 503 VAL N . 19629 1 166 . 1 1 63 63 TYR H H 1 9.190 0.004 . 1 . . . . 504 TYR HN . 19629 1 167 . 1 1 63 63 TYR C C 13 172.615 0.000 . 1 . . . . 504 TYR CO . 19629 1 168 . 1 1 63 63 TYR CA C 13 56.067 0.000 . 1 . . . . 504 TYR CA . 19629 1 169 . 1 1 63 63 TYR N N 15 132.000 0.012 . 1 . . . . 504 TYR N . 19629 1 170 . 1 1 64 64 GLN H H 1 8.264 0.004 . 1 . . . . 505 GLN HN . 19629 1 171 . 1 1 64 64 GLN C C 13 173.865 0.000 . 1 . . . . 505 GLN CO . 19629 1 172 . 1 1 64 64 GLN CA C 13 54.149 0.000 . 1 . . . . 505 GLN CA . 19629 1 173 . 1 1 64 64 GLN N N 15 128.545 0.004 . 1 . . . . 505 GLN N . 19629 1 174 . 1 1 65 65 PHE H H 1 7.695 0.000 . 1 . . . . 506 PHE HN . 19629 1 175 . 1 1 65 65 PHE CA C 13 57.911 0.000 . 1 . . . . 506 PHE CA . 19629 1 176 . 1 1 65 65 PHE N N 15 120.618 0.103 . 1 . . . . 506 PHE N . 19629 1 177 . 1 1 71 71 GLY C C 13 171.492 0.000 . 1 . . . . 512 GLY CO . 19629 1 178 . 1 1 71 71 GLY CA C 13 47.972 0.000 . 1 . . . . 512 GLY CA . 19629 1 179 . 1 1 72 72 GLU H H 1 7.009 0.000 . 1 . . . . 513 GLU HN . 19629 1 180 . 1 1 72 72 GLU C C 13 173.751 0.000 . 1 . . . . 513 GLU CO . 19629 1 181 . 1 1 72 72 GLU CA C 13 54.900 0.000 . 1 . . . . 513 GLU CA . 19629 1 182 . 1 1 72 72 GLU N N 15 111.706 0.000 . 1 . . . . 513 GLU N . 19629 1 183 . 1 1 74 74 ILE H H 1 8.356 0.003 . 1 . . . . 515 ILE HN . 19629 1 184 . 1 1 74 74 ILE HA H 1 4.470 0.000 . 1 . . . . 515 ILE HA . 19629 1 185 . 1 1 74 74 ILE C C 13 175.200 0.000 . 1 . . . . 515 ILE CO . 19629 1 186 . 1 1 74 74 ILE CA C 13 60.206 0.000 . 1 . . . . 515 ILE CA . 19629 1 187 . 1 1 74 74 ILE CB C 13 39.485 0.000 . 1 . . . . 515 ILE CB . 19629 1 188 . 1 1 74 74 ILE N N 15 122.977 0.015 . 1 . . . . 515 ILE N . 19629 1 189 . 1 1 75 75 ALA H H 1 7.452 0.005 . 1 . . . . 516 ALA HN . 19629 1 190 . 1 1 75 75 ALA HA H 1 4.624 0.000 . 1 . . . . 516 ALA HA . 19629 1 191 . 1 1 75 75 ALA C C 13 174.460 0.000 . 1 . . . . 516 ALA CO . 19629 1 192 . 1 1 75 75 ALA CA C 13 51.692 0.156 . 1 . . . . 516 ALA CA . 19629 1 193 . 1 1 75 75 ALA CB C 13 23.435 0.000 . 1 . . . . 516 ALA CB . 19629 1 194 . 1 1 75 75 ALA N N 15 120.752 0.019 . 1 . . . . 516 ALA N . 19629 1 195 . 1 1 76 76 GLU H H 1 8.927 0.000 . 1 . . . . 517 GLU HN . 19629 1 196 . 1 1 76 76 GLU HA H 1 5.325 0.000 . 1 . . . . 517 GLU HA . 19629 1 197 . 1 1 76 76 GLU C C 13 174.029 0.000 . 1 . . . . 517 GLU CO . 19629 1 198 . 1 1 76 76 GLU CA C 13 55.023 0.000 . 1 . . . . 517 GLU CA . 19629 1 199 . 1 1 76 76 GLU CB C 13 35.137 0.000 . 1 . . . . 517 GLU CB . 19629 1 200 . 1 1 76 76 GLU N N 15 122.503 0.015 . 1 . . . . 517 GLU N . 19629 1 201 . 1 1 77 77 SER H H 1 8.968 0.003 . 1 . . . . 518 SER HN . 19629 1 202 . 1 1 77 77 SER HA H 1 4.955 0.000 . 1 . . . . 518 SER HA . 19629 1 203 . 1 1 77 77 SER C C 13 173.389 0.000 . 1 . . . . 518 SER CO . 19629 1 204 . 1 1 77 77 SER CA C 13 56.796 0.000 . 1 . . . . 518 SER CA . 19629 1 205 . 1 1 77 77 SER CB C 13 64.620 0.000 . 1 . . . . 518 SER CB . 19629 1 206 . 1 1 77 77 SER N N 15 119.643 0.007 . 1 . . . . 518 SER N . 19629 1 207 . 1 1 78 78 VAL H H 1 9.202 0.003 . 1 . . . . 519 VAL HN . 19629 1 208 . 1 1 78 78 VAL HA H 1 5.293 0.000 . 1 . . . . 519 VAL HA . 19629 1 209 . 1 1 78 78 VAL C C 13 173.666 0.000 . 1 . . . . 519 VAL CO . 19629 1 210 . 1 1 78 78 VAL CA C 13 59.091 0.000 . 1 . . . . 519 VAL CA . 19629 1 211 . 1 1 78 78 VAL CB C 13 35.444 0.000 . 1 . . . . 519 VAL CB . 19629 1 212 . 1 1 78 78 VAL N N 15 128.629 0.020 . 1 . . . . 519 VAL N . 19629 1 213 . 1 1 79 79 GLY H H 1 8.606 0.002 . 1 . . . . 520 GLY HN . 19629 1 214 . 1 1 79 79 GLY C C 13 173.138 0.000 . 1 . . . . 520 GLY CO . 19629 1 215 . 1 1 79 79 GLY CA C 13 44.855 0.000 . 1 . . . . 520 GLY CA . 19629 1 216 . 1 1 79 79 GLY N N 15 112.746 0.020 . 1 . . . . 520 GLY N . 19629 1 217 . 1 1 80 80 ALA H H 1 8.415 0.004 . 1 . . . . 521 ALA HN . 19629 1 218 . 1 1 80 80 ALA C C 13 178.767 0.000 . 1 . . . . 521 ALA CO . 19629 1 219 . 1 1 80 80 ALA CA C 13 53.566 0.000 . 1 . . . . 521 ALA CA . 19629 1 220 . 1 1 80 80 ALA CB C 13 18.670 0.000 . 1 . . . . 521 ALA CB . 19629 1 221 . 1 1 80 80 ALA N N 15 122.387 0.019 . 1 . . . . 521 ALA N . 19629 1 222 . 1 1 81 81 GLY H H 1 8.526 0.000 . 1 . . . . 522 GLY HN . 19629 1 223 . 1 1 81 81 GLY HA2 H 1 3.536 0.000 . 2 . . . . 522 GLY HA2 . 19629 1 224 . 1 1 81 81 GLY HA3 H 1 3.536 0.000 . 2 . . . . 522 GLY HA3 . 19629 1 225 . 1 1 81 81 GLY C C 13 173.711 0.000 . 1 . . . . 522 GLY CO . 19629 1 226 . 1 1 81 81 GLY CA C 13 44.991 0.000 . 1 . . . . 522 GLY CA . 19629 1 227 . 1 1 81 81 GLY N N 15 108.666 0.000 . 1 . . . . 522 GLY N . 19629 1 228 . 1 1 82 82 TRP H H 1 6.809 0.002 . 1 . . . . 523 TRP HN . 19629 1 229 . 1 1 82 82 TRP HA H 1 5.195 0.000 . 1 . . . . 523 TRP HA . 19629 1 230 . 1 1 82 82 TRP C C 13 176.076 0.000 . 1 . . . . 523 TRP CO . 19629 1 231 . 1 1 82 82 TRP CA C 13 54.222 0.039 . 1 . . . . 523 TRP CA . 19629 1 232 . 1 1 82 82 TRP CB C 13 31.288 0.000 . 1 . . . . 523 TRP CB . 19629 1 233 . 1 1 82 82 TRP N N 15 118.540 0.015 . 1 . . . . 523 TRP N . 19629 1 234 . 1 1 83 83 SER H H 1 9.644 0.004 . 1 . . . . 524 SER HN . 19629 1 235 . 1 1 83 83 SER CA C 13 58.935 0.000 . 1 . . . . 524 SER CA . 19629 1 236 . 1 1 83 83 SER N N 15 118.845 0.024 . 1 . . . . 524 SER N . 19629 1 237 . 1 1 113 113 PRO C C 13 176.635 0.000 . 1 . . . . 554 PRO CO . 19629 1 238 . 1 1 113 113 PRO CA C 13 63.099 0.025 . 1 . . . . 554 PRO CA . 19629 1 239 . 1 1 113 113 PRO CB C 13 31.954 0.010 . 1 . . . . 554 PRO CB . 19629 1 240 . 1 1 114 114 VAL H H 1 8.072 0.000 . 1 . . . . 555 VAL HN . 19629 1 241 . 1 1 114 114 VAL HA H 1 4.052 0.000 . 1 . . . . 555 VAL HA . 19629 1 242 . 1 1 114 114 VAL C C 13 175.887 0.000 . 1 . . . . 555 VAL CO . 19629 1 243 . 1 1 114 114 VAL CA C 13 62.214 0.020 . 1 . . . . 555 VAL CA . 19629 1 244 . 1 1 114 114 VAL CB C 13 32.919 0.000 . 1 . . . . 555 VAL CB . 19629 1 245 . 1 1 114 114 VAL N N 15 119.520 0.000 . 1 . . . . 555 VAL N . 19629 1 246 . 1 1 115 115 LYS H H 1 8.314 0.000 . 1 . . . . 556 LYS HN . 19629 1 247 . 1 1 115 115 LYS HA H 1 4.310 0.000 . 1 . . . . 556 LYS HA . 19629 1 248 . 1 1 115 115 LYS C C 13 176.125 0.000 . 1 . . . . 556 LYS CO . 19629 1 249 . 1 1 115 115 LYS CA C 13 56.264 0.019 . 1 . . . . 556 LYS CA . 19629 1 250 . 1 1 115 115 LYS CB C 13 33.101 0.000 . 1 . . . . 556 LYS CB . 19629 1 251 . 1 1 115 115 LYS N N 15 125.330 0.022 . 1 . . . . 556 LYS N . 19629 1 252 . 1 1 116 116 ALA H H 1 8.372 0.001 . 1 . . . . 557 ALA HN . 19629 1 253 . 1 1 116 116 ALA HA H 1 4.281 0.000 . 1 . . . . 557 ALA HA . 19629 1 254 . 1 1 116 116 ALA C C 13 177.290 0.000 . 1 . . . . 557 ALA CO . 19629 1 255 . 1 1 116 116 ALA CA C 13 52.688 0.001 . 1 . . . . 557 ALA CA . 19629 1 256 . 1 1 116 116 ALA CB C 13 19.501 0.000 . 1 . . . . 557 ALA CB . 19629 1 257 . 1 1 116 116 ALA N N 15 125.725 0.003 . 1 . . . . 557 ALA N . 19629 1 258 . 1 1 117 117 ASP H H 1 8.246 0.000 . 1 . . . . 558 ASP HN . 19629 1 259 . 1 1 117 117 ASP HA H 1 4.582 0.000 . 1 . . . . 558 ASP HA . 19629 1 260 . 1 1 117 117 ASP C C 13 176.207 0.000 . 1 . . . . 558 ASP CO . 19629 1 261 . 1 1 117 117 ASP CA C 13 54.206 0.014 . 1 . . . . 558 ASP CA . 19629 1 262 . 1 1 117 117 ASP CB C 13 41.197 0.000 . 1 . . . . 558 ASP CB . 19629 1 263 . 1 1 117 117 ASP N N 15 119.091 0.000 . 1 . . . . 558 ASP N . 19629 1 264 . 1 1 118 118 ALA H H 1 8.166 0.000 . 1 . . . . 559 ALA HN . 19629 1 265 . 1 1 118 118 ALA HA H 1 4.264 0.000 . 1 . . . . 559 ALA HA . 19629 1 266 . 1 1 118 118 ALA C C 13 177.928 0.000 . 1 . . . . 559 ALA CO . 19629 1 267 . 1 1 118 118 ALA CA C 13 53.345 0.020 . 1 . . . . 559 ALA CA . 19629 1 268 . 1 1 118 118 ALA CB C 13 19.465 0.000 . 1 . . . . 559 ALA CB . 19629 1 269 . 1 1 118 118 ALA N N 15 123.330 0.000 . 1 . . . . 559 ALA N . 19629 1 270 . 1 1 119 119 ASP H H 1 8.311 0.001 . 1 . . . . 560 ASP HN . 19629 1 271 . 1 1 119 119 ASP HA H 1 4.622 0.000 . 1 . . . . 560 ASP HA . 19629 1 272 . 1 1 119 119 ASP C C 13 176.966 0.000 . 1 . . . . 560 ASP CO . 19629 1 273 . 1 1 119 119 ASP CA C 13 55.061 0.045 . 1 . . . . 560 ASP CA . 19629 1 274 . 1 1 119 119 ASP CB C 13 41.135 0.000 . 1 . . . . 560 ASP CB . 19629 1 275 . 1 1 119 119 ASP N N 15 118.400 0.031 . 1 . . . . 560 ASP N . 19629 1 276 . 1 1 120 120 THR H H 1 7.923 0.000 . 1 . . . . 561 THR HN . 19629 1 277 . 1 1 120 120 THR HA H 1 4.166 0.000 . 1 . . . . 561 THR HA . 19629 1 278 . 1 1 120 120 THR C C 13 174.763 0.000 . 1 . . . . 561 THR CO . 19629 1 279 . 1 1 120 120 THR CA C 13 63.234 0.015 . 1 . . . . 561 THR CA . 19629 1 280 . 1 1 120 120 THR CB C 13 69.380 0.000 . 1 . . . . 561 THR CB . 19629 1 281 . 1 1 120 120 THR N N 15 113.944 0.023 . 1 . . . . 561 THR N . 19629 1 282 . 1 1 121 121 TYR H H 1 8.052 0.000 . 1 . . . . 562 TYR HN . 19629 1 283 . 1 1 121 121 TYR HA H 1 4.496 0.000 . 1 . . . . 562 TYR HA . 19629 1 284 . 1 1 121 121 TYR C C 13 176.087 0.000 . 1 . . . . 562 TYR CO . 19629 1 285 . 1 1 121 121 TYR CA C 13 58.793 0.018 . 1 . . . . 562 TYR CA . 19629 1 286 . 1 1 121 121 TYR CB C 13 38.407 0.000 . 1 . . . . 562 TYR CB . 19629 1 287 . 1 1 121 121 TYR N N 15 121.765 0.000 . 1 . . . . 562 TYR N . 19629 1 288 . 1 1 122 122 LEU H H 1 7.976 0.000 . 1 . . . . 563 LEU HN . 19629 1 289 . 1 1 122 122 LEU HA H 1 4.221 0.000 . 1 . . . . 563 LEU HA . 19629 1 290 . 1 1 122 122 LEU C C 13 177.383 0.000 . 1 . . . . 563 LEU CO . 19629 1 291 . 1 1 122 122 LEU CA C 13 55.615 0.033 . 1 . . . . 563 LEU CA . 19629 1 292 . 1 1 122 122 LEU CB C 13 42.147 0.000 . 1 . . . . 563 LEU CB . 19629 1 293 . 1 1 122 122 LEU N N 15 122.412 0.000 . 1 . . . . 563 LEU N . 19629 1 294 . 1 1 123 123 LYS H H 1 8.032 0.000 . 1 . . . . 564 LYS HN . 19629 1 295 . 1 1 123 123 LYS HA H 1 4.230 0.000 . 1 . . . . 564 LYS HA . 19629 1 296 . 1 1 123 123 LYS C C 13 177.108 0.000 . 1 . . . . 564 LYS CO . 19629 1 297 . 1 1 123 123 LYS CA C 13 57.025 0.049 . 1 . . . . 564 LYS CA . 19629 1 298 . 1 1 123 123 LYS CB C 13 32.948 0.000 . 1 . . . . 564 LYS CB . 19629 1 299 . 1 1 123 123 LYS N N 15 120.972 0.028 . 1 . . . . 564 LYS N . 19629 1 300 . 1 1 124 124 GLU H H 1 8.355 0.000 . 1 . . . . 565 GLU HN . 19629 1 301 . 1 1 124 124 GLU HA H 1 4.299 0.000 . 1 . . . . 565 GLU HA . 19629 1 302 . 1 1 124 124 GLU C C 13 177.048 0.000 . 1 . . . . 565 GLU CO . 19629 1 303 . 1 1 124 124 GLU CA C 13 57.088 0.045 . 1 . . . . 565 GLU CA . 19629 1 304 . 1 1 124 124 GLU CB C 13 30.266 0.000 . 1 . . . . 565 GLU CB . 19629 1 305 . 1 1 124 124 GLU N N 15 120.550 0.000 . 1 . . . . 565 GLU N . 19629 1 306 . 1 1 125 125 THR H H 1 8.040 0.002 . 1 . . . . 566 THR HN . 19629 1 307 . 1 1 125 125 THR C C 13 174.921 0.000 . 1 . . . . 566 THR CO . 19629 1 308 . 1 1 125 125 THR CA C 13 62.187 0.020 . 1 . . . . 566 THR CA . 19629 1 309 . 1 1 125 125 THR CB C 13 69.741 0.000 . 1 . . . . 566 THR CB . 19629 1 310 . 1 1 125 125 THR N N 15 113.619 0.024 . 1 . . . . 566 THR N . 19629 1 311 . 1 1 126 126 GLN H H 1 8.339 0.000 . 1 . . . . 567 GLN HN . 19629 1 312 . 1 1 126 126 GLN HA H 1 4.350 0.000 . 1 . . . . 567 GLN HA . 19629 1 313 . 1 1 126 126 GLN C C 13 176.523 0.000 . 1 . . . . 567 GLN CO . 19629 1 314 . 1 1 126 126 GLN CA C 13 56.378 0.072 . 1 . . . . 567 GLN CA . 19629 1 315 . 1 1 126 126 GLN CB C 13 29.277 0.000 . 1 . . . . 567 GLN CB . 19629 1 316 . 1 1 126 126 GLN N N 15 122.094 0.000 . 1 . . . . 567 GLN N . 19629 1 317 . 1 1 127 127 GLY H H 1 8.402 0.000 . 1 . . . . 568 GLY HN . 19629 1 318 . 1 1 127 127 GLY HA2 H 1 3.968 0.000 . 2 . . . . 568 GLY HA . 19629 1 319 . 1 1 127 127 GLY HA3 H 1 3.968 0.000 . 2 . . . . 568 GLY HA . 19629 1 320 . 1 1 127 127 GLY C C 13 174.722 0.000 . 1 . . . . 568 GLY CO . 19629 1 321 . 1 1 127 127 GLY CA C 13 45.594 0.002 . 1 . . . . 568 GLY CA . 19629 1 322 . 1 1 127 127 GLY N N 15 109.400 0.000 . 1 . . . . 568 GLY N . 19629 1 323 . 1 1 128 128 GLY H H 1 8.232 0.000 . 1 . . . . 569 GLY HN . 19629 1 324 . 1 1 128 128 GLY HA2 H 1 3.930 0.000 . 2 . . . . 569 GLY HA2 . 19629 1 325 . 1 1 128 128 GLY HA3 H 1 3.930 0.000 . 2 . . . . 569 GLY HA3 . 19629 1 326 . 1 1 128 128 GLY C C 13 174.508 0.000 . 1 . . . . 569 GLY CO . 19629 1 327 . 1 1 128 128 GLY CA C 13 45.526 0.013 . 1 . . . . 569 GLY CA . 19629 1 328 . 1 1 128 128 GLY N N 15 108.519 0.029 . 1 . . . . 569 GLY N . 19629 1 329 . 1 1 129 129 MET H H 1 8.200 0.000 . 1 . . . . 570 MET HN . 19629 1 330 . 1 1 129 129 MET C C 13 176.025 0.000 . 1 . . . . 570 MET CO . 19629 1 331 . 1 1 129 129 MET CA C 13 56.157 0.000 . 1 . . . . 570 MET CA . 19629 1 332 . 1 1 129 129 MET CB C 13 32.695 0.000 . 1 . . . . 570 MET CB . 19629 1 333 . 1 1 129 129 MET N N 15 119.664 0.000 . 1 . . . . 570 MET N . 19629 1 334 . 1 1 130 130 TYR H H 1 8.128 0.000 . 1 . . . . 571 TYR HN . 19629 1 335 . 1 1 130 130 TYR HA H 1 4.584 0.000 . 1 . . . . 571 TYR HA . 19629 1 336 . 1 1 130 130 TYR C C 13 175.703 0.000 . 1 . . . . 571 TYR CO . 19629 1 337 . 1 1 130 130 TYR CA C 13 57.826 0.009 . 1 . . . . 571 TYR CA . 19629 1 338 . 1 1 130 130 TYR CB C 13 38.636 0.000 . 1 . . . . 571 TYR CB . 19629 1 339 . 1 1 130 130 TYR N N 15 119.839 0.000 . 1 . . . . 571 TYR N . 19629 1 340 . 1 1 131 131 ALA H H 1 8.050 0.000 . 1 . . . . 572 ALA HN . 19629 1 341 . 1 1 131 131 ALA C C 13 177.557 0.000 . 1 . . . . 572 ALA CO . 19629 1 342 . 1 1 131 131 ALA CA C 13 52.665 0.005 . 1 . . . . 572 ALA CA . 19629 1 343 . 1 1 131 131 ALA CB C 13 19.499 0.000 . 1 . . . . 572 ALA CB . 19629 1 344 . 1 1 131 131 ALA N N 15 124.666 0.022 . 1 . . . . 572 ALA N . 19629 1 345 . 1 1 132 132 LYS H H 1 8.146 0.000 . 1 . . . . 573 LYS HN . 19629 1 346 . 1 1 132 132 LYS HA H 1 4.275 0.000 . 1 . . . . 573 LYS HA . 19629 1 347 . 1 1 132 132 LYS C C 13 177.077 0.000 . 1 . . . . 573 LYS CO . 19629 1 348 . 1 1 132 132 LYS CA C 13 56.651 0.004 . 1 . . . . 573 LYS CA . 19629 1 349 . 1 1 132 132 LYS CB C 13 32.909 0.000 . 1 . . . . 573 LYS CB . 19629 1 350 . 1 1 132 132 LYS N N 15 119.901 0.000 . 1 . . . . 573 LYS N . 19629 1 351 . 1 1 133 133 GLY H H 1 8.311 0.000 . 1 . . . . 574 GLY HN . 19629 1 352 . 1 1 133 133 GLY HA2 H 1 3.989 0.000 . 2 . . . . 574 GLY HA2 . 19629 1 353 . 1 1 133 133 GLY HA3 H 1 3.989 0.000 . 2 . . . . 574 GLY HA3 . 19629 1 354 . 1 1 133 133 GLY C C 13 174.301 0.000 . 1 . . . . 574 GLY CO . 19629 1 355 . 1 1 133 133 GLY CA C 13 45.418 0.030 . 1 . . . . 574 GLY CA . 19629 1 356 . 1 1 133 133 GLY N N 15 108.972 0.000 . 1 . . . . 574 GLY N . 19629 1 357 . 1 1 134 134 THR H H 1 8.033 0.000 . 1 . . . . 575 THR HN . 19629 1 358 . 1 1 134 134 THR C C 13 175.194 0.000 . 1 . . . . 575 THR CO . 19629 1 359 . 1 1 134 134 THR CA C 13 62.121 0.000 . 1 . . . . 575 THR CA . 19629 1 360 . 1 1 134 134 THR N N 15 113.282 0.000 . 1 . . . . 575 THR N . 19629 1 361 . 1 1 137 137 ARG HA H 1 4.917 0.000 . 1 . . . . 578 ARG HA . 19629 1 362 . 1 1 137 137 ARG C C 13 174.258 0.000 . 1 . . . . 578 ARG CO . 19629 1 363 . 1 1 137 137 ARG CA C 13 53.210 0.000 . 1 . . . . 578 ARG CA . 19629 1 364 . 1 1 138 138 LYS H H 1 9.030 0.003 . 1 . . . . 579 LYS HN . 19629 1 365 . 1 1 138 138 LYS C C 13 174.222 0.000 . 1 . . . . 579 LYS CO . 19629 1 366 . 1 1 138 138 LYS CA C 13 55.381 0.000 . 1 . . . . 579 LYS CA . 19629 1 367 . 1 1 138 138 LYS CB C 13 35.173 0.000 . 1 . . . . 579 LYS CB . 19629 1 368 . 1 1 138 138 LYS N N 15 126.011 0.027 . 1 . . . . 579 LYS N . 19629 1 369 . 1 1 139 139 VAL H H 1 9.361 0.007 . 1 . . . . 580 VAL HN . 19629 1 370 . 1 1 139 139 VAL HA H 1 4.245 0.000 . 1 . . . . 580 VAL HA . 19629 1 371 . 1 1 139 139 VAL C C 13 175.173 0.000 . 1 . . . . 580 VAL CO . 19629 1 372 . 1 1 139 139 VAL CA C 13 61.700 0.000 . 1 . . . . 580 VAL CA . 19629 1 373 . 1 1 139 139 VAL N N 15 128.262 0.026 . 1 . . . . 580 VAL N . 19629 1 374 . 1 1 140 140 ASN H H 1 9.023 0.002 . 1 . . . . 581 ASN HN . 19629 1 375 . 1 1 140 140 ASN HA H 1 5.318 0.000 . 1 . . . . 581 ASN HA . 19629 1 376 . 1 1 140 140 ASN C C 13 174.679 0.000 . 1 . . . . 581 ASN CO . 19629 1 377 . 1 1 140 140 ASN CA C 13 54.506 0.000 . 1 . . . . 581 ASN CA . 19629 1 378 . 1 1 140 140 ASN CB C 13 38.882 0.000 . 1 . . . . 581 ASN CB . 19629 1 379 . 1 1 140 140 ASN N N 15 128.799 0.018 . 1 . . . . 581 ASN N . 19629 1 380 . 1 1 141 141 ASP H H 1 7.059 0.000 . 1 . . . . 582 ASP HN . 19629 1 381 . 1 1 141 141 ASP C C 13 178.315 0.000 . 1 . . . . 582 ASP CO . 19629 1 382 . 1 1 141 141 ASP CA C 13 52.741 0.000 . 1 . . . . 582 ASP CA . 19629 1 383 . 1 1 141 141 ASP N N 15 113.345 0.000 . 1 . . . . 582 ASP N . 19629 1 384 . 1 1 142 142 ILE H H 1 8.689 0.005 . 1 . . . . 583 ILE HN . 19629 1 385 . 1 1 142 142 ILE HA H 1 3.617 0.000 . 1 . . . . 583 ILE HA . 19629 1 386 . 1 1 142 142 ILE C C 13 176.088 0.000 . 1 . . . . 583 ILE CO . 19629 1 387 . 1 1 142 142 ILE CA C 13 65.068 0.000 . 1 . . . . 583 ILE CA . 19629 1 388 . 1 1 142 142 ILE CB C 13 38.762 0.000 . 1 . . . . 583 ILE CB . 19629 1 389 . 1 1 142 142 ILE N N 15 126.003 0.037 . 1 . . . . 583 ILE N . 19629 1 390 . 1 1 143 143 SER H H 1 8.500 0.000 . 1 . . . . 584 SER HN . 19629 1 391 . 1 1 143 143 SER HA H 1 4.221 0.000 . 1 . . . . 584 SER HA . 19629 1 392 . 1 1 143 143 SER C C 13 174.820 0.000 . 1 . . . . 584 SER CO . 19629 1 393 . 1 1 143 143 SER CA C 13 60.868 0.016 . 1 . . . . 584 SER CA . 19629 1 394 . 1 1 143 143 SER CB C 13 63.488 0.000 . 1 . . . . 584 SER CB . 19629 1 395 . 1 1 143 143 SER N N 15 116.461 0.000 . 1 . . . . 584 SER N . 19629 1 396 . 1 1 144 144 ALA H H 1 7.209 0.002 . 1 . . . . 585 ALA HN . 19629 1 397 . 1 1 144 144 ALA HA H 1 4.593 0.000 . 1 . . . . 585 ALA HA . 19629 1 398 . 1 1 144 144 ALA C C 13 177.366 0.000 . 1 . . . . 585 ALA CO . 19629 1 399 . 1 1 144 144 ALA CA C 13 51.143 0.000 . 1 . . . . 585 ALA CA . 19629 1 400 . 1 1 144 144 ALA CB C 13 20.016 0.000 . 1 . . . . 585 ALA CB . 19629 1 401 . 1 1 144 144 ALA N N 15 124.161 0.024 . 1 . . . . 585 ALA N . 19629 1 402 . 1 1 145 145 ALA H H 1 7.046 0.000 . 1 . . . . 586 ALA HN . 19629 1 403 . 1 1 145 145 ALA HA H 1 3.971 0.000 . 1 . . . . 586 ALA HA . 19629 1 404 . 1 1 145 145 ALA C C 13 177.031 0.000 . 1 . . . . 586 ALA CO . 19629 1 405 . 1 1 145 145 ALA CA C 13 53.157 0.056 . 1 . . . . 586 ALA CA . 19629 1 406 . 1 1 145 145 ALA CB C 13 19.161 0.000 . 1 . . . . 586 ALA CB . 19629 1 407 . 1 1 145 145 ALA N N 15 121.095 0.020 . 1 . . . . 586 ALA N . 19629 1 408 . 1 1 146 146 GLY H H 1 8.130 0.000 . 1 . . . . 587 GLY HN . 19629 1 409 . 1 1 146 146 GLY C C 13 175.786 0.000 . 1 . . . . 587 GLY CO . 19629 1 410 . 1 1 146 146 GLY CA C 13 46.053 0.000 . 1 . . . . 587 GLY CA . 19629 1 411 . 1 1 146 146 GLY N N 15 107.876 0.032 . 1 . . . . 587 GLY N . 19629 1 412 . 1 1 147 147 PHE H H 1 8.381 0.003 . 1 . . . . 588 PHE HN . 19629 1 413 . 1 1 147 147 PHE C C 13 176.320 0.000 . 1 . . . . 588 PHE CO . 19629 1 414 . 1 1 147 147 PHE CA C 13 55.428 0.000 . 1 . . . . 588 PHE CA . 19629 1 415 . 1 1 147 147 PHE N N 15 119.739 0.025 . 1 . . . . 588 PHE N . 19629 1 416 . 1 1 158 158 PHE C C 13 175.776 0.000 . 1 . . . . 599 PHE CO . 19629 1 417 . 1 1 158 158 PHE CA C 13 56.175 0.000 . 1 . . . . 599 PHE CA . 19629 1 418 . 1 1 159 159 GLN H H 1 7.979 0.003 . 1 . . . . 600 GLN HN . 19629 1 419 . 1 1 159 159 GLN HA H 1 3.858 0.000 . 1 . . . . 600 GLN HA . 19629 1 420 . 1 1 159 159 GLN C C 13 173.586 0.000 . 1 . . . . 600 GLN CO . 19629 1 421 . 1 1 159 159 GLN CA C 13 57.211 0.000 . 1 . . . . 600 GLN CA . 19629 1 422 . 1 1 159 159 GLN N N 15 115.233 0.018 . 1 . . . . 600 GLN N . 19629 1 423 . 1 1 160 160 ALA H H 1 7.308 0.001 . 1 . . . . 601 ALA HN . 19629 1 424 . 1 1 160 160 ALA HA H 1 4.427 0.000 . 1 . . . . 601 ALA HA . 19629 1 425 . 1 1 160 160 ALA C C 13 177.491 0.000 . 1 . . . . 601 ALA CO . 19629 1 426 . 1 1 160 160 ALA CA C 13 52.514 0.000 . 1 . . . . 601 ALA CA . 19629 1 427 . 1 1 160 160 ALA CB C 13 21.689 0.000 . 1 . . . . 601 ALA CB . 19629 1 428 . 1 1 160 160 ALA N N 15 117.788 0.022 . 1 . . . . 601 ALA N . 19629 1 429 . 1 1 161 161 LYS H H 1 9.460 0.003 . 1 . . . . 602 LYS HN . 19629 1 430 . 1 1 161 161 LYS C C 13 176.088 0.000 . 1 . . . . 602 LYS CO . 19629 1 431 . 1 1 161 161 LYS CA C 13 56.714 0.000 . 1 . . . . 602 LYS CA . 19629 1 432 . 1 1 161 161 LYS N N 15 116.473 0.015 . 1 . . . . 602 LYS N . 19629 1 433 . 1 1 162 162 ALA H H 1 8.471 0.001 . 1 . . . . 603 ALA HN . 19629 1 434 . 1 1 162 162 ALA HA H 1 4.748 0.000 . 1 . . . . 603 ALA HA . 19629 1 435 . 1 1 162 162 ALA C C 13 177.023 0.000 . 1 . . . . 603 ALA CO . 19629 1 436 . 1 1 162 162 ALA CA C 13 52.615 0.000 . 1 . . . . 603 ALA CA . 19629 1 437 . 1 1 162 162 ALA CB C 13 24.400 0.000 . 1 . . . . 603 ALA CB . 19629 1 438 . 1 1 162 162 ALA N N 15 122.290 0.014 . 1 . . . . 603 ALA N . 19629 1 439 . 1 1 163 163 TYR H H 1 9.718 0.001 . 1 . . . . 604 TYR HN . 19629 1 440 . 1 1 163 163 TYR C C 13 173.485 0.000 . 1 . . . . 604 TYR CO . 19629 1 441 . 1 1 163 163 TYR CA C 13 56.948 0.000 . 1 . . . . 604 TYR CA . 19629 1 442 . 1 1 163 163 TYR N N 15 116.990 0.017 . 1 . . . . 604 TYR N . 19629 1 443 . 1 1 164 164 ILE H H 1 8.476 0.000 . 1 . . . . 605 ILE HN . 19629 1 444 . 1 1 164 164 ILE HA H 1 4.885 0.000 . 1 . . . . 605 ILE HA . 19629 1 445 . 1 1 164 164 ILE C C 13 173.807 0.000 . 1 . . . . 605 ILE CO . 19629 1 446 . 1 1 164 164 ILE CA C 13 60.833 0.000 . 1 . . . . 605 ILE CA . 19629 1 447 . 1 1 164 164 ILE CB C 13 40.966 0.000 . 1 . . . . 605 ILE CB . 19629 1 448 . 1 1 164 164 ILE N N 15 116.685 0.000 . 1 . . . . 605 ILE N . 19629 1 449 . 1 1 165 165 ILE H H 1 9.004 0.000 . 1 . . . . 606 ILE HN . 19629 1 450 . 1 1 165 165 ILE HA H 1 4.884 0.000 . 1 . . . . 606 ILE HA . 19629 1 451 . 1 1 165 165 ILE C C 13 174.919 0.000 . 1 . . . . 606 ILE CO . 19629 1 452 . 1 1 165 165 ILE CA C 13 60.476 0.000 . 1 . . . . 606 ILE CA . 19629 1 453 . 1 1 165 165 ILE CB C 13 42.824 0.000 . 1 . . . . 606 ILE CB . 19629 1 454 . 1 1 165 165 ILE N N 15 124.647 0.013 . 1 . . . . 606 ILE N . 19629 1 455 . 1 1 166 166 VAL H H 1 9.083 0.003 . 1 . . . . 607 VAL HN . 19629 1 456 . 1 1 166 166 VAL C C 13 172.584 0.000 . 1 . . . . 607 VAL CO . 19629 1 457 . 1 1 166 166 VAL CA C 13 57.196 0.000 . 1 . . . . 607 VAL CA . 19629 1 458 . 1 1 166 166 VAL N N 15 122.107 0.001 . 1 . . . . 607 VAL N . 19629 1 459 . 1 1 168 168 VAL HA H 1 4.306 0.000 . 1 . . . . 609 VAL HA . 19629 1 460 . 1 1 168 168 VAL C C 13 175.061 0.000 . 1 . . . . 609 VAL CO . 19629 1 461 . 1 1 168 168 VAL CA C 13 61.138 0.026 . 1 . . . . 609 VAL CA . 19629 1 462 . 1 1 168 168 VAL CB C 13 34.222 0.000 . 1 . . . . 609 VAL CB . 19629 1 463 . 1 1 169 169 PHE H H 1 8.911 0.005 . 1 . . . . 610 PHE HN . 19629 1 464 . 1 1 169 169 PHE C C 13 174.490 0.000 . 1 . . . . 610 PHE CO . 19629 1 465 . 1 1 169 169 PHE CA C 13 57.781 0.036 . 1 . . . . 610 PHE CA . 19629 1 466 . 1 1 169 169 PHE N N 15 126.546 0.034 . 1 . . . . 610 PHE N . 19629 1 467 . 1 1 170 170 ARG H H 1 9.183 0.003 . 1 . . . . 611 ARG HN . 19629 1 468 . 1 1 170 170 ARG C C 13 175.607 0.000 . 1 . . . . 611 ARG CO . 19629 1 469 . 1 1 170 170 ARG CA C 13 56.042 0.000 . 1 . . . . 611 ARG CA . 19629 1 470 . 1 1 170 170 ARG N N 15 119.006 0.034 . 1 . . . . 611 ARG N . 19629 1 471 . 1 1 171 171 ALA H H 1 9.570 0.000 . 1 . . . . 612 ALA HN . 19629 1 472 . 1 1 171 171 ALA HA H 1 3.946 0.000 . 1 . . . . 612 ALA HA . 19629 1 473 . 1 1 171 171 ALA C C 13 176.689 0.000 . 1 . . . . 612 ALA CO . 19629 1 474 . 1 1 171 171 ALA CA C 13 53.280 0.000 . 1 . . . . 612 ALA CA . 19629 1 475 . 1 1 171 171 ALA CB C 13 17.430 0.000 . 1 . . . . 612 ALA CB . 19629 1 476 . 1 1 171 171 ALA N N 15 103.722 0.000 . 1 . . . . 612 ALA N . 19629 1 477 . 1 1 172 172 GLY H H 1 8.603 0.001 . 1 . . . . 613 GLY HN . 19629 1 478 . 1 1 172 172 GLY C C 13 173.519 0.000 . 1 . . . . 613 GLY CO . 19629 1 479 . 1 1 172 172 GLY CA C 13 45.489 0.000 . 1 . . . . 613 GLY CA . 19629 1 480 . 1 1 172 172 GLY N N 15 104.311 0.019 . 1 . . . . 613 GLY N . 19629 1 481 . 1 1 173 173 ASN H H 1 8.062 0.000 . 1 . . . . 614 ASN HN . 19629 1 482 . 1 1 173 173 ASN C C 13 175.150 0.000 . 1 . . . . 614 ASN CO . 19629 1 483 . 1 1 173 173 ASN CA C 13 52.036 0.021 . 1 . . . . 614 ASN CA . 19629 1 484 . 1 1 173 173 ASN CB C 13 41.171 0.000 . 1 . . . . 614 ASN CB . 19629 1 485 . 1 1 173 173 ASN N N 15 118.113 0.000 . 1 . . . . 614 ASN N . 19629 1 486 . 1 1 174 174 LEU H H 1 9.090 0.004 . 1 . . . . 615 LEU HN . 19629 1 487 . 1 1 174 174 LEU C C 13 174.095 0.000 . 1 . . . . 615 LEU CO . 19629 1 488 . 1 1 174 174 LEU CA C 13 57.002 0.000 . 1 . . . . 615 LEU CA . 19629 1 489 . 1 1 174 174 LEU N N 15 125.541 0.005 . 1 . . . . 615 LEU N . 19629 1 490 . 1 1 175 175 TRP H H 1 9.243 0.002 . 1 . . . . 616 TRP HN . 19629 1 491 . 1 1 175 175 TRP HA H 1 4.685 0.000 . 1 . . . . 616 TRP HA . 19629 1 492 . 1 1 175 175 TRP C C 13 175.926 0.000 . 1 . . . . 616 TRP CO . 19629 1 493 . 1 1 175 175 TRP CA C 13 59.257 0.000 . 1 . . . . 616 TRP CA . 19629 1 494 . 1 1 175 175 TRP N N 15 129.802 0.010 . 1 . . . . 616 TRP N . 19629 1 495 . 1 1 176 176 GLY H H 1 8.320 0.009 . 1 . . . . 617 GLY HN . 19629 1 496 . 1 1 176 176 GLY C C 13 170.926 0.000 . 1 . . . . 617 GLY CO . 19629 1 497 . 1 1 176 176 GLY CA C 13 47.223 0.000 . 1 . . . . 617 GLY CA . 19629 1 498 . 1 1 176 176 GLY N N 15 104.851 0.067 . 1 . . . . 617 GLY N . 19629 1 499 . 1 1 177 177 LEU H H 1 9.334 0.001 . 1 . . . . 618 LEU HN . 19629 1 500 . 1 1 177 177 LEU HA H 1 5.081 0.000 . 1 . . . . 618 LEU HA . 19629 1 501 . 1 1 177 177 LEU C C 13 174.192 0.000 . 1 . . . . 618 LEU CO . 19629 1 502 . 1 1 177 177 LEU CA C 13 53.432 0.000 . 1 . . . . 618 LEU CA . 19629 1 503 . 1 1 177 177 LEU N N 15 116.704 0.024 . 1 . . . . 618 LEU N . 19629 1 504 . 1 1 178 178 LEU H H 1 8.891 0.000 . 1 . . . . 619 LEU HN . 19629 1 505 . 1 1 178 178 LEU HA H 1 5.036 0.000 . 1 . . . . 619 LEU HA . 19629 1 506 . 1 1 178 178 LEU C C 13 173.408 0.000 . 1 . . . . 619 LEU CO . 19629 1 507 . 1 1 178 178 LEU CA C 13 53.834 0.000 . 1 . . . . 619 LEU CA . 19629 1 508 . 1 1 178 178 LEU CB C 13 44.285 0.000 . 1 . . . . 619 LEU CB . 19629 1 509 . 1 1 178 178 LEU N N 15 124.172 0.016 . 1 . . . . 619 LEU N . 19629 1 510 . 1 1 179 179 ALA H H 1 8.764 0.002 . 1 . . . . 620 ALA HN . 19629 1 511 . 1 1 179 179 ALA C C 13 173.510 0.000 . 1 . . . . 620 ALA CO . 19629 1 512 . 1 1 179 179 ALA CA C 13 50.479 0.000 . 1 . . . . 620 ALA CA . 19629 1 513 . 1 1 179 179 ALA CB C 13 25.773 0.000 . 1 . . . . 620 ALA CB . 19629 1 514 . 1 1 179 179 ALA N N 15 128.899 0.020 . 1 . . . . 620 ALA N . 19629 1 515 . 1 1 180 180 ALA H H 1 8.707 0.000 . 1 . . . . 621 ALA HN . 19629 1 516 . 1 1 180 180 ALA HA H 1 5.322 0.000 . 1 . . . . 621 ALA HA . 19629 1 517 . 1 1 180 180 ALA C C 13 174.919 0.000 . 1 . . . . 621 ALA CO . 19629 1 518 . 1 1 180 180 ALA CA C 13 50.068 0.000 . 1 . . . . 621 ALA CA . 19629 1 519 . 1 1 180 180 ALA CB C 13 22.977 0.000 . 1 . . . . 621 ALA CB . 19629 1 520 . 1 1 180 180 ALA N N 15 124.730 0.041 . 1 . . . . 621 ALA N . 19629 1 521 . 1 1 181 181 TYR H H 1 9.343 0.001 . 1 . . . . 622 TYR HN . 19629 1 522 . 1 1 181 181 TYR HA H 1 5.854 0.000 . 1 . . . . 622 TYR HA . 19629 1 523 . 1 1 181 181 TYR C C 13 176.462 0.000 . 1 . . . . 622 TYR CO . 19629 1 524 . 1 1 181 181 TYR CA C 13 56.674 0.000 . 1 . . . . 622 TYR CA . 19629 1 525 . 1 1 181 181 TYR N N 15 115.182 0.017 . 1 . . . . 622 TYR N . 19629 1 526 . 1 1 182 182 GLN H H 1 9.234 0.010 . 1 . . . . 623 GLN HN . 19629 1 527 . 1 1 182 182 GLN HA H 1 4.877 0.000 . 1 . . . . 623 GLN HA . 19629 1 528 . 1 1 182 182 GLN C C 13 173.671 0.000 . 1 . . . . 623 GLN CO . 19629 1 529 . 1 1 182 182 GLN CA C 13 55.858 0.000 . 1 . . . . 623 GLN CA . 19629 1 530 . 1 1 182 182 GLN N N 15 125.485 0.016 . 1 . . . . 623 GLN N . 19629 1 531 . 1 1 183 183 ASN H H 1 11.334 0.000 . 1 . . . . 624 ASN HN . 19629 1 532 . 1 1 183 183 ASN C C 13 175.845 0.000 . 1 . . . . 624 ASN CO . 19629 1 533 . 1 1 183 183 ASN CA C 13 52.872 0.000 . 1 . . . . 624 ASN CA . 19629 1 534 . 1 1 183 183 ASN N N 15 128.867 0.000 . 1 . . . . 624 ASN N . 19629 1 535 . 1 1 184 184 SER H H 1 8.224 0.000 . 1 . . . . 625 SER HN . 19629 1 536 . 1 1 184 184 SER C C 13 175.800 0.000 . 1 . . . . 625 SER CO . 19629 1 537 . 1 1 184 184 SER CA C 13 60.487 0.000 . 1 . . . . 625 SER CA . 19629 1 538 . 1 1 184 184 SER CB C 13 63.335 0.000 . 1 . . . . 625 SER CB . 19629 1 539 . 1 1 184 184 SER N N 15 113.928 0.000 . 1 . . . . 625 SER N . 19629 1 540 . 1 1 185 185 GLU H H 1 7.247 0.000 . 1 . . . . 626 GLU HN . 19629 1 541 . 1 1 185 185 GLU HA H 1 4.526 0.000 . 1 . . . . 626 GLU HA . 19629 1 542 . 1 1 185 185 GLU C C 13 173.626 0.000 . 1 . . . . 626 GLU CO . 19629 1 543 . 1 1 185 185 GLU CA C 13 54.712 0.009 . 1 . . . . 626 GLU CA . 19629 1 544 . 1 1 185 185 GLU CB C 13 32.624 0.000 . 1 . . . . 626 GLU CB . 19629 1 545 . 1 1 185 185 GLU N N 15 116.640 0.000 . 1 . . . . 626 GLU N . 19629 1 546 . 1 1 186 186 VAL H H 1 7.621 0.003 . 1 . . . . 627 VAL HN . 19629 1 547 . 1 1 186 186 VAL C C 13 174.471 0.000 . 1 . . . . 627 VAL CO . 19629 1 548 . 1 1 186 186 VAL CA C 13 62.640 0.000 . 1 . . . . 627 VAL CA . 19629 1 549 . 1 1 186 186 VAL N N 15 110.662 0.011 . 1 . . . . 627 VAL N . 19629 1 550 . 1 1 187 187 ARG H H 1 7.688 0.002 . 1 . . . . 628 ARG HN . 19629 1 551 . 1 1 187 187 ARG C C 13 171.933 0.000 . 1 . . . . 628 ARG CO . 19629 1 552 . 1 1 187 187 ARG CA C 13 55.604 0.000 . 1 . . . . 628 ARG CA . 19629 1 553 . 1 1 187 187 ARG N N 15 120.695 0.023 . 1 . . . . 628 ARG N . 19629 1 554 . 1 1 188 188 GLN H H 1 8.217 0.000 . 1 . . . . 629 GLN HN . 19629 1 555 . 1 1 188 188 GLN HA H 1 4.322 0.000 . 1 . . . . 629 GLN HA . 19629 1 556 . 1 1 188 188 GLN C C 13 175.985 0.000 . 1 . . . . 629 GLN CO . 19629 1 557 . 1 1 188 188 GLN CA C 13 53.108 0.000 . 1 . . . . 629 GLN CA . 19629 1 558 . 1 1 188 188 GLN CB C 13 26.446 0.000 . 1 . . . . 629 GLN CB . 19629 1 559 . 1 1 188 188 GLN N N 15 123.338 0.000 . 1 . . . . 629 GLN N . 19629 1 560 . 1 1 189 189 TRP H H 1 7.353 0.001 . 1 . . . . 630 TRP HN . 19629 1 561 . 1 1 189 189 TRP HA H 1 4.920 0.000 . 1 . . . . 630 TRP HA . 19629 1 562 . 1 1 189 189 TRP C C 13 177.561 0.000 . 1 . . . . 630 TRP CO . 19629 1 563 . 1 1 189 189 TRP CA C 13 56.688 0.039 . 1 . . . . 630 TRP CA . 19629 1 564 . 1 1 189 189 TRP CB C 13 30.873 0.000 . 1 . . . . 630 TRP CB . 19629 1 565 . 1 1 189 189 TRP N N 15 127.800 0.024 . 1 . . . . 630 TRP N . 19629 1 566 . 1 1 190 190 THR H H 1 9.792 0.001 . 1 . . . . 631 THR HN . 19629 1 567 . 1 1 190 190 THR HA H 1 4.878 0.000 . 1 . . . . 631 THR HA . 19629 1 568 . 1 1 190 190 THR C C 13 176.014 0.000 . 1 . . . . 631 THR CO . 19629 1 569 . 1 1 190 190 THR CA C 13 60.282 0.000 . 1 . . . . 631 THR CA . 19629 1 570 . 1 1 190 190 THR N N 15 116.305 0.022 . 1 . . . . 631 THR N . 19629 1 571 . 1 1 191 191 GLU H H 1 9.046 0.003 . 1 . . . . 632 GLU HN . 19629 1 572 . 1 1 191 191 GLU HA H 1 3.985 0.000 . 1 . . . . 632 GLU HA . 19629 1 573 . 1 1 191 191 GLU C C 13 179.772 0.000 . 1 . . . . 632 GLU CO . 19629 1 574 . 1 1 191 191 GLU CA C 13 59.745 0.000 . 1 . . . . 632 GLU CA . 19629 1 575 . 1 1 191 191 GLU CB C 13 29.253 0.000 . 1 . . . . 632 GLU CB . 19629 1 576 . 1 1 191 191 GLU N N 15 120.741 0.000 . 1 . . . . 632 GLU N . 19629 1 577 . 1 1 192 192 GLU H H 1 8.642 0.006 . 1 . . . . 633 GLU HN . 19629 1 578 . 1 1 192 192 GLU HA H 1 4.143 0.000 . 1 . . . . 633 GLU HA . 19629 1 579 . 1 1 192 192 GLU C C 13 179.741 0.000 . 1 . . . . 633 GLU CO . 19629 1 580 . 1 1 192 192 GLU CA C 13 59.747 0.000 . 1 . . . . 633 GLU CA . 19629 1 581 . 1 1 192 192 GLU CB C 13 29.170 0.000 . 1 . . . . 633 GLU CB . 19629 1 582 . 1 1 192 192 GLU N N 15 120.227 0.022 . 1 . . . . 633 GLU N . 19629 1 583 . 1 1 193 193 GLU H H 1 7.855 0.000 . 1 . . . . 634 GLU HN . 19629 1 584 . 1 1 193 193 GLU HA H 1 3.883 0.000 . 1 . . . . 634 GLU HA . 19629 1 585 . 1 1 193 193 GLU C C 13 177.565 0.000 . 1 . . . . 634 GLU CO . 19629 1 586 . 1 1 193 193 GLU CA C 13 59.775 0.000 . 1 . . . . 634 GLU CA . 19629 1 587 . 1 1 193 193 GLU N N 15 122.556 0.000 . 1 . . . . 634 GLU N . 19629 1 588 . 1 1 194 194 ALA H H 1 7.622 0.001 . 1 . . . . 635 ALA HN . 19629 1 589 . 1 1 194 194 ALA HA H 1 3.635 0.000 . 1 . . . . 635 ALA HA . 19629 1 590 . 1 1 194 194 ALA C C 13 179.456 0.000 . 1 . . . . 635 ALA CO . 19629 1 591 . 1 1 194 194 ALA CA C 13 55.386 0.000 . 1 . . . . 635 ALA CA . 19629 1 592 . 1 1 194 194 ALA CB C 13 16.711 0.000 . 1 . . . . 635 ALA CB . 19629 1 593 . 1 1 194 194 ALA N N 15 119.359 0.026 . 1 . . . . 635 ALA N . 19629 1 594 . 1 1 195 195 GLY H H 1 8.344 0.002 . 1 . . . . 636 GLY HN . 19629 1 595 . 1 1 195 195 GLY C C 13 176.008 0.000 . 1 . . . . 636 GLY CO . 19629 1 596 . 1 1 195 195 GLY CA C 13 46.913 0.000 . 1 . . . . 636 GLY CA . 19629 1 597 . 1 1 195 195 GLY N N 15 103.250 0.023 . 1 . . . . 636 GLY N . 19629 1 598 . 1 1 196 196 ALA H H 1 7.818 0.001 . 1 . . . . 637 ALA HN . 19629 1 599 . 1 1 196 196 ALA HA H 1 4.071 0.000 . 1 . . . . 637 ALA HA . 19629 1 600 . 1 1 196 196 ALA C C 13 178.975 0.000 . 1 . . . . 637 ALA CO . 19629 1 601 . 1 1 196 196 ALA CA C 13 55.109 0.000 . 1 . . . . 637 ALA CA . 19629 1 602 . 1 1 196 196 ALA CB C 13 18.235 0.000 . 1 . . . . 637 ALA CB . 19629 1 603 . 1 1 196 196 ALA N N 15 124.582 0.019 . 1 . . . . 637 ALA N . 19629 1 604 . 1 1 197 197 LEU H H 1 7.180 0.004 . 1 . . . . 638 LEU HN . 19629 1 605 . 1 1 197 197 LEU HA H 1 3.788 0.000 . 1 . . . . 638 LEU HA . 19629 1 606 . 1 1 197 197 LEU C C 13 179.025 0.000 . 1 . . . . 638 LEU CO . 19629 1 607 . 1 1 197 197 LEU CA C 13 59.785 0.000 . 1 . . . . 638 LEU CA . 19629 1 608 . 1 1 197 197 LEU CB C 13 42.128 0.000 . 1 . . . . 638 LEU CB . 19629 1 609 . 1 1 197 197 LEU N N 15 116.692 0.016 . 1 . . . . 638 LEU N . 19629 1 610 . 1 1 198 198 LEU H H 1 7.785 0.003 . 1 . . . . 639 LEU HN . 19629 1 611 . 1 1 198 198 LEU HA H 1 3.990 0.000 . 1 . . . . 639 LEU HA . 19629 1 612 . 1 1 198 198 LEU C C 13 179.971 0.000 . 1 . . . . 639 LEU CO . 19629 1 613 . 1 1 198 198 LEU CA C 13 58.199 0.000 . 1 . . . . 639 LEU CA . 19629 1 614 . 1 1 198 198 LEU CB C 13 42.029 0.000 . 1 . . . . 639 LEU CB . 19629 1 615 . 1 1 198 198 LEU N N 15 117.893 0.011 . 1 . . . . 639 LEU N . 19629 1 616 . 1 1 199 199 GLN H H 1 8.232 0.000 . 1 . . . . 640 GLN HN . 19629 1 617 . 1 1 199 199 GLN HA H 1 4.081 0.000 . 1 . . . . 640 GLN HA . 19629 1 618 . 1 1 199 199 GLN C C 13 177.874 0.000 . 1 . . . . 640 GLN CO . 19629 1 619 . 1 1 199 199 GLN CA C 13 58.555 0.095 . 1 . . . . 640 GLN CA . 19629 1 620 . 1 1 199 199 GLN CB C 13 29.550 0.000 . 1 . . . . 640 GLN CB . 19629 1 621 . 1 1 199 199 GLN N N 15 117.363 0.022 . 1 . . . . 640 GLN N . 19629 1 622 . 1 1 200 200 ILE H H 1 7.684 0.004 . 1 . . . . 641 ILE HN . 19629 1 623 . 1 1 200 200 ILE C C 13 175.985 0.000 . 1 . . . . 641 ILE CO . 19629 1 624 . 1 1 200 200 ILE CA C 13 62.031 0.000 . 1 . . . . 641 ILE CA . 19629 1 625 . 1 1 200 200 ILE CB C 13 37.306 0.000 . 1 . . . . 641 ILE CB . 19629 1 626 . 1 1 200 200 ILE N N 15 117.945 0.005 . 1 . . . . 641 ILE N . 19629 1 627 . 1 1 201 201 ALA H H 1 8.135 0.004 . 1 . . . . 642 ALA HN . 19629 1 628 . 1 1 201 201 ALA HA H 1 3.872 0.000 . 1 . . . . 642 ALA HA . 19629 1 629 . 1 1 201 201 ALA C C 13 179.095 0.000 . 1 . . . . 642 ALA CO . 19629 1 630 . 1 1 201 201 ALA CA C 13 55.714 0.000 . 1 . . . . 642 ALA CA . 19629 1 631 . 1 1 201 201 ALA CB C 13 18.409 0.000 . 1 . . . . 642 ALA CB . 19629 1 632 . 1 1 201 201 ALA N N 15 122.105 0.035 . 1 . . . . 642 ALA N . 19629 1 633 . 1 1 202 202 GLU H H 1 7.315 0.004 . 1 . . . . 643 GLU HN . 19629 1 634 . 1 1 202 202 GLU C C 13 175.435 0.000 . 1 . . . . 643 GLU CO . 19629 1 635 . 1 1 202 202 GLU CA C 13 61.375 0.000 . 1 . . . . 643 GLU CA . 19629 1 636 . 1 1 202 202 GLU N N 15 115.661 0.015 . 1 . . . . 643 GLU N . 19629 1 637 . 1 1 203 203 PRO HA H 1 4.352 0.000 . 1 . . . . 644 PRO HA . 19629 1 638 . 1 1 203 203 PRO C C 13 179.706 0.000 . 1 . . . . 644 PRO CO . 19629 1 639 . 1 1 203 203 PRO CA C 13 65.730 0.004 . 1 . . . . 644 PRO CA . 19629 1 640 . 1 1 203 203 PRO CB C 13 30.533 0.000 . 1 . . . . 644 PRO CB . 19629 1 641 . 1 1 204 204 LEU H H 1 7.524 0.007 . 1 . . . . 645 LEU HN . 19629 1 642 . 1 1 204 204 LEU C C 13 176.979 0.000 . 1 . . . . 645 LEU CO . 19629 1 643 . 1 1 204 204 LEU CA C 13 58.749 0.000 . 1 . . . . 645 LEU CA . 19629 1 644 . 1 1 204 204 LEU N N 15 118.246 0.032 . 1 . . . . 645 LEU N . 19629 1 645 . 1 1 205 205 SER H H 1 8.000 0.000 . 1 . . . . 646 SER HN . 19629 1 646 . 1 1 205 205 SER C C 13 177.551 0.000 . 1 . . . . 646 SER CO . 19629 1 647 . 1 1 205 205 SER CA C 13 62.051 0.000 . 1 . . . . 646 SER CA . 19629 1 648 . 1 1 205 205 SER N N 15 114.676 0.019 . 1 . . . . 646 SER N . 19629 1 649 . 1 1 206 206 ILE H H 1 7.958 0.000 . 1 . . . . 647 ILE HN . 19629 1 650 . 1 1 206 206 ILE HA H 1 3.718 0.000 . 1 . . . . 647 ILE HA . 19629 1 651 . 1 1 206 206 ILE C C 13 178.592 0.000 . 1 . . . . 647 ILE CO . 19629 1 652 . 1 1 206 206 ILE CA C 13 64.436 0.000 . 1 . . . . 647 ILE CA . 19629 1 653 . 1 1 206 206 ILE N N 15 122.218 0.000 . 1 . . . . 647 ILE N . 19629 1 654 . 1 1 207 207 ALA H H 1 7.943 0.000 . 1 . . . . 648 ALA HN . 19629 1 655 . 1 1 207 207 ALA C C 13 180.692 0.000 . 1 . . . . 648 ALA CO . 19629 1 656 . 1 1 207 207 ALA CA C 13 55.039 0.000 . 1 . . . . 648 ALA CA . 19629 1 657 . 1 1 207 207 ALA CB C 13 18.619 0.000 . 1 . . . . 648 ALA CB . 19629 1 658 . 1 1 207 207 ALA N N 15 123.054 0.000 . 1 . . . . 648 ALA N . 19629 1 659 . 1 1 208 208 LEU H H 1 8.102 0.000 . 1 . . . . 649 LEU HN . 19629 1 660 . 1 1 208 208 LEU CA C 13 57.481 0.046 . 1 . . . . 649 LEU CA . 19629 1 661 . 1 1 208 208 LEU N N 15 118.149 0.000 . 1 . . . . 649 LEU N . 19629 1 662 . 1 1 209 209 GLN H H 1 7.797 0.000 . 1 . . . . 650 GLN HN . 19629 1 663 . 1 1 209 209 GLN C C 13 177.728 0.000 . 1 . . . . 650 GLN CO . 19629 1 664 . 1 1 209 209 GLN CA C 13 58.351 0.000 . 1 . . . . 650 GLN CA . 19629 1 665 . 1 1 209 209 GLN N N 15 118.836 0.000 . 1 . . . . 650 GLN N . 19629 1 666 . 1 1 210 210 GLN H H 1 7.975 0.120 . 1 . . . . 651 GLN HN . 19629 1 667 . 1 1 210 210 GLN C C 13 177.177 0.000 . 1 . . . . 651 GLN CO . 19629 1 668 . 1 1 210 210 GLN CA C 13 57.676 0.000 . 1 . . . . 651 GLN CA . 19629 1 669 . 1 1 210 210 GLN N N 15 118.998 0.173 . 1 . . . . 651 GLN N . 19629 1 670 . 1 1 211 211 ALA H H 1 8.109 0.000 . 1 . . . . 652 ALA HN . 19629 1 671 . 1 1 211 211 ALA C C 13 179.398 0.000 . 1 . . . . 652 ALA CO . 19629 1 672 . 1 1 211 211 ALA CA C 13 54.453 0.000 . 1 . . . . 652 ALA CA . 19629 1 673 . 1 1 211 211 ALA N N 15 122.262 0.030 . 1 . . . . 652 ALA N . 19629 1 674 . 1 1 212 212 GLU H H 1 8.208 0.003 . 1 . . . . 653 GLU HN . 19629 1 675 . 1 1 212 212 GLU HA H 1 4.156 0.000 . 1 . . . . 653 GLU HA . 19629 1 676 . 1 1 212 212 GLU CA C 13 58.630 0.001 . 1 . . . . 653 GLU CA . 19629 1 677 . 1 1 212 212 GLU CB C 13 29.643 0.000 . 1 . . . . 653 GLU CB . 19629 1 678 . 1 1 212 212 GLU N N 15 118.716 0.023 . 1 . . . . 653 GLU N . 19629 1 679 . 1 1 219 219 LEU C C 13 178.417 0.000 . 1 . . . . 660 LEU CO . 19629 1 680 . 1 1 219 219 LEU CA C 13 56.192 0.024 . 1 . . . . 660 LEU CA . 19629 1 681 . 1 1 219 219 LEU CB C 13 42.186 0.000 . 1 . . . . 660 LEU CB . 19629 1 682 . 1 1 220 220 LYS H H 1 7.913 0.000 . 1 . . . . 661 LYS HN . 19629 1 683 . 1 1 220 220 LYS HA H 1 4.261 0.000 . 1 . . . . 661 LYS HA . 19629 1 684 . 1 1 220 220 LYS C C 13 176.469 0.000 . 1 . . . . 661 LYS CO . 19629 1 685 . 1 1 220 220 LYS CA C 13 56.773 0.065 . 1 . . . . 661 LYS CA . 19629 1 686 . 1 1 220 220 LYS CB C 13 32.922 0.000 . 1 . . . . 661 LYS CB . 19629 1 687 . 1 1 220 220 LYS N N 15 119.845 0.000 . 1 . . . . 661 LYS N . 19629 1 688 . 1 1 221 221 ASN H H 1 8.142 0.000 . 1 . . . . 662 ASN HN . 19629 1 689 . 1 1 221 221 ASN C C 13 174.894 0.000 . 1 . . . . 662 ASN CO . 19629 1 690 . 1 1 221 221 ASN CA C 13 53.506 0.080 . 1 . . . . 662 ASN CA . 19629 1 691 . 1 1 221 221 ASN CB C 13 38.938 0.000 . 1 . . . . 662 ASN CB . 19629 1 692 . 1 1 221 221 ASN N N 15 118.377 0.000 . 1 . . . . 662 ASN N . 19629 1 693 . 1 1 222 222 LEU H H 1 8.048 0.000 . 1 . . . . 663 LEU HN . 19629 1 694 . 1 1 222 222 LEU HA H 1 4.397 0.000 . 1 . . . . 663 LEU HA . 19629 1 695 . 1 1 222 222 LEU C C 13 176.325 0.000 . 1 . . . . 663 LEU CO . 19629 1 696 . 1 1 222 222 LEU CA C 13 55.301 0.073 . 1 . . . . 663 LEU CA . 19629 1 697 . 1 1 222 222 LEU CB C 13 42.442 0.000 . 1 . . . . 663 LEU CB . 19629 1 698 . 1 1 222 222 LEU N N 15 122.141 0.000 . 1 . . . . 663 LEU N . 19629 1 699 . 1 1 223 223 GLU H H 1 7.809 0.001 . 1 . . . . 664 GLU HN . 19629 1 700 . 1 1 223 223 GLU CA C 13 58.147 0.006 . 1 . . . . 664 GLU CA . 19629 1 701 . 1 1 223 223 GLU CB C 13 31.331 0.000 . 1 . . . . 664 GLU CB . 19629 1 702 . 1 1 223 223 GLU N N 15 126.099 0.015 . 1 . . . . 664 GLU N . 19629 1 stop_ save_