data_26756 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26756 _Entry.Title ; 1H, 13C, 15N backbone and 1H, 13C methionine methyl chemical shifts of human wildtype Glucocorticoid receptor Ligand Binding Domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-03-11 _Entry.Accession_date 2016-03-11 _Entry.Last_release_date 2016-03-11 _Entry.Original_release_date 2016-03-11 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Christian Kohler . . . . 26756 2 Ulrich Weininger . . . . 26756 3 Stefan Backstrom . . . . 26756 4 Goran Carlstrom . . . . 26756 5 Matti Lepisto . . . . 26756 6 Tineke Papavoine . . . . 26756 7 Karl Edman . . . . 26756 8 Mikael Akke . . . . 26756 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26756 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 462 26756 '15N chemical shifts' 221 26756 '1H chemical shifts' 260 26756 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 2 . . 2019-04-25 2016-03-11 update BMRB 'update entry citation' 26756 1 . . 2018-06-27 2016-03-11 original author 'original release' 26756 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 26757 'human F602S Glucocorticoid receptor Ligand Binding Domain' 26756 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26756 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 29667121 _Citation.Full_citation . _Citation.Title ; Backbone 1H, 13C, and 15N resonance assignments of the ligand binding domain of the human wildtype glucocorticoid receptor and the F602S mutant variant ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full . _Citation.Journal_volume 12 _Citation.Journal_issue 2 _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 263 _Citation.Page_last 268 _Citation.Year 2018 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Christian Kohler C. . . . 26756 1 2 Goran Carlstrom G. . . . 26756 1 3 Stefan Tangefjord S. . . . 26756 1 4 Tineke Papavoine T. . . . 26756 1 5 Matti Lepisto M. . . . 26756 1 6 Karl Edman K. . . . 26756 1 7 Mikael Akke M. . . . 26756 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Glucocorticoid Receptor' 26756 1 'NMR spectroscopy' 26756 1 'Nuclear Receptor' 26756 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26756 _Assembly.ID 1 _Assembly.Name 'Glucocorticoid Receptor Ligand Binding Domain' _Assembly.BMRB_code . _Assembly.Number_of_components 8 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Glucocorticoid Receptor Ligand Binding Domain, 1' 1 $Glucocorticoid_Receptor_Ligand_Binding_Domain A . yes native no no . . . 26756 1 2 'Dexamethasone, 1' 3 $entity_DEX A . no native no no . . . 26756 1 3 'TIF-2 Nuclear coactivator 2, 1' 2 $TIF-2_Nuclear_coactivator_2 A . no native no no . . . 26756 1 4 'CHAPS, 1' 4 $entity_CPS A . no native no no . . . 26756 1 5 'Glucocorticoid Receptor Ligand Binding Domain, 2' 1 $Glucocorticoid_Receptor_Ligand_Binding_Domain A . yes native no no . . . 26756 1 6 'Dexamethasone, 2' 3 $entity_DEX A . no native no no . 'hormone ligand' . 26756 1 7 'TIF-2 Nuclear coactivator 2, 2' 2 $TIF-2_Nuclear_coactivator_2 A . no native no no . 'coactivator peptide' . 26756 1 8 'CHAPS, 2' 4 $entity_CPS A . no native no no . 'stabilizing detergent' . 26756 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Glucocorticoid_Receptor_Ligand_Binding_Domain _Entity.Sf_category entity _Entity.Sf_framecode Glucocorticoid_Receptor_Ligand_Binding_Domain _Entity.Entry_ID 26756 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Glucocorticoid_Receptor_Ligand_Binding_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 ; GTPTLVSLLEVIEPEVLYAG YDSSVPDSYWRIMTTLNMLG GRQVIAAVKWAKAIPGFRNL HLDDQMTLLQYSWMFLMAFA LGWRSYRQSSANLLCFAPDL IINEQRMTLPCMYDQCKHML YVSSELHRLQVSYEEYLCMK TLLLLSSVPKDGLKSQELFD EIRMTYIKELGKAIVKREGN SSQNWQRFYQLTKLLDSMHE VVENLLNYCFQTFLDKTMSI EFPEMLAEIITNQIPKYSNG NIKKLLFHQK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq T529-K777 _Entity.Polymer_author_seq_details 'First Gly remains from purification tag' _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 250 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'Ligand Binding Domain' _Entity.Mutation wildtype _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 29078.9 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP P04150 . . . . . . . . . . . . . . . . 26756 1 2 yes NCBI NP_000167.1 . . . . . . . . . . . . . . . . 26756 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 . GLY . 26756 1 2 529 THR . 26756 1 3 530 PRO . 26756 1 4 531 THR . 26756 1 5 532 LEU . 26756 1 6 533 VAL . 26756 1 7 534 SER . 26756 1 8 535 LEU . 26756 1 9 536 LEU . 26756 1 10 537 GLU . 26756 1 11 538 VAL . 26756 1 12 539 ILE . 26756 1 13 540 GLU . 26756 1 14 541 PRO . 26756 1 15 542 GLU . 26756 1 16 543 VAL . 26756 1 17 544 LEU . 26756 1 18 545 TYR . 26756 1 19 546 ALA . 26756 1 20 547 GLY . 26756 1 21 548 TYR . 26756 1 22 549 ASP . 26756 1 23 550 SER . 26756 1 24 551 SER . 26756 1 25 552 VAL . 26756 1 26 553 PRO . 26756 1 27 554 ASP . 26756 1 28 555 SER . 26756 1 29 556 TYR . 26756 1 30 557 TRP . 26756 1 31 558 ARG . 26756 1 32 559 ILE . 26756 1 33 560 MET . 26756 1 34 561 THR . 26756 1 35 562 THR . 26756 1 36 563 LEU . 26756 1 37 564 ASN . 26756 1 38 565 MET . 26756 1 39 566 LEU . 26756 1 40 567 GLY . 26756 1 41 568 GLY . 26756 1 42 569 ARG . 26756 1 43 570 GLN . 26756 1 44 571 VAL . 26756 1 45 572 ILE . 26756 1 46 573 ALA . 26756 1 47 574 ALA . 26756 1 48 575 VAL . 26756 1 49 576 LYS . 26756 1 50 577 TRP . 26756 1 51 578 ALA . 26756 1 52 579 LYS . 26756 1 53 580 ALA . 26756 1 54 581 ILE . 26756 1 55 582 PRO . 26756 1 56 583 GLY . 26756 1 57 584 PHE . 26756 1 58 585 ARG . 26756 1 59 586 ASN . 26756 1 60 587 LEU . 26756 1 61 588 HIS . 26756 1 62 589 LEU . 26756 1 63 590 ASP . 26756 1 64 591 ASP . 26756 1 65 592 GLN . 26756 1 66 593 MET . 26756 1 67 594 THR . 26756 1 68 595 LEU . 26756 1 69 596 LEU . 26756 1 70 597 GLN . 26756 1 71 598 TYR . 26756 1 72 599 SER . 26756 1 73 600 TRP . 26756 1 74 601 MET . 26756 1 75 602 PHE . 26756 1 76 603 LEU . 26756 1 77 604 MET . 26756 1 78 605 ALA . 26756 1 79 606 PHE . 26756 1 80 607 ALA . 26756 1 81 608 LEU . 26756 1 82 609 GLY . 26756 1 83 610 TRP . 26756 1 84 611 ARG . 26756 1 85 612 SER . 26756 1 86 613 TYR . 26756 1 87 614 ARG . 26756 1 88 615 GLN . 26756 1 89 616 SER . 26756 1 90 617 SER . 26756 1 91 618 ALA . 26756 1 92 619 ASN . 26756 1 93 620 LEU . 26756 1 94 621 LEU . 26756 1 95 622 CYS . 26756 1 96 623 PHE . 26756 1 97 624 ALA . 26756 1 98 625 PRO . 26756 1 99 626 ASP . 26756 1 100 627 LEU . 26756 1 101 628 ILE . 26756 1 102 629 ILE . 26756 1 103 630 ASN . 26756 1 104 631 GLU . 26756 1 105 632 GLN . 26756 1 106 633 ARG . 26756 1 107 634 MET . 26756 1 108 635 THR . 26756 1 109 636 LEU . 26756 1 110 637 PRO . 26756 1 111 638 CYS . 26756 1 112 639 MET . 26756 1 113 640 TYR . 26756 1 114 641 ASP . 26756 1 115 642 GLN . 26756 1 116 643 CYS . 26756 1 117 644 LYS . 26756 1 118 645 HIS . 26756 1 119 646 MET . 26756 1 120 647 LEU . 26756 1 121 648 TYR . 26756 1 122 649 VAL . 26756 1 123 650 SER . 26756 1 124 651 SER . 26756 1 125 652 GLU . 26756 1 126 653 LEU . 26756 1 127 654 HIS . 26756 1 128 655 ARG . 26756 1 129 656 LEU . 26756 1 130 657 GLN . 26756 1 131 658 VAL . 26756 1 132 659 SER . 26756 1 133 660 TYR . 26756 1 134 661 GLU . 26756 1 135 662 GLU . 26756 1 136 663 TYR . 26756 1 137 664 LEU . 26756 1 138 665 CYS . 26756 1 139 666 MET . 26756 1 140 667 LYS . 26756 1 141 668 THR . 26756 1 142 669 LEU . 26756 1 143 670 LEU . 26756 1 144 671 LEU . 26756 1 145 672 LEU . 26756 1 146 673 SER . 26756 1 147 674 SER . 26756 1 148 675 VAL . 26756 1 149 676 PRO . 26756 1 150 677 LYS . 26756 1 151 678 ASP . 26756 1 152 679 GLY . 26756 1 153 680 LEU . 26756 1 154 681 LYS . 26756 1 155 682 SER . 26756 1 156 683 GLN . 26756 1 157 684 GLU . 26756 1 158 685 LEU . 26756 1 159 686 PHE . 26756 1 160 687 ASP . 26756 1 161 688 GLU . 26756 1 162 689 ILE . 26756 1 163 690 ARG . 26756 1 164 691 MET . 26756 1 165 692 THR . 26756 1 166 693 TYR . 26756 1 167 694 ILE . 26756 1 168 695 LYS . 26756 1 169 696 GLU . 26756 1 170 697 LEU . 26756 1 171 698 GLY . 26756 1 172 699 LYS . 26756 1 173 700 ALA . 26756 1 174 701 ILE . 26756 1 175 702 VAL . 26756 1 176 703 LYS . 26756 1 177 704 ARG . 26756 1 178 705 GLU . 26756 1 179 706 GLY . 26756 1 180 707 ASN . 26756 1 181 708 SER . 26756 1 182 709 SER . 26756 1 183 710 GLN . 26756 1 184 711 ASN . 26756 1 185 712 TRP . 26756 1 186 713 GLN . 26756 1 187 714 ARG . 26756 1 188 715 PHE . 26756 1 189 716 TYR . 26756 1 190 717 GLN . 26756 1 191 718 LEU . 26756 1 192 719 THR . 26756 1 193 720 LYS . 26756 1 194 721 LEU . 26756 1 195 722 LEU . 26756 1 196 723 ASP . 26756 1 197 724 SER . 26756 1 198 725 MET . 26756 1 199 726 HIS . 26756 1 200 727 GLU . 26756 1 201 728 VAL . 26756 1 202 729 VAL . 26756 1 203 730 GLU . 26756 1 204 731 ASN . 26756 1 205 732 LEU . 26756 1 206 733 LEU . 26756 1 207 734 ASN . 26756 1 208 735 TYR . 26756 1 209 736 CYS . 26756 1 210 737 PHE . 26756 1 211 738 GLN . 26756 1 212 739 THR . 26756 1 213 740 PHE . 26756 1 214 741 LEU . 26756 1 215 742 ASP . 26756 1 216 743 LYS . 26756 1 217 744 THR . 26756 1 218 745 MET . 26756 1 219 746 SER . 26756 1 220 747 ILE . 26756 1 221 748 GLU . 26756 1 222 749 PHE . 26756 1 223 750 PRO . 26756 1 224 751 GLU . 26756 1 225 752 MET . 26756 1 226 753 LEU . 26756 1 227 754 ALA . 26756 1 228 755 GLU . 26756 1 229 756 ILE . 26756 1 230 757 ILE . 26756 1 231 758 THR . 26756 1 232 759 ASN . 26756 1 233 760 GLN . 26756 1 234 761 ILE . 26756 1 235 762 PRO . 26756 1 236 763 LYS . 26756 1 237 764 TYR . 26756 1 238 765 SER . 26756 1 239 766 ASN . 26756 1 240 767 GLY . 26756 1 241 768 ASN . 26756 1 242 769 ILE . 26756 1 243 770 LYS . 26756 1 244 771 LYS . 26756 1 245 772 LEU . 26756 1 246 773 LEU . 26756 1 247 774 PHE . 26756 1 248 775 HIS . 26756 1 249 776 GLN . 26756 1 250 777 LYS . 26756 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 . GLY 1 1 26756 1 . THR 2 2 26756 1 . PRO 3 3 26756 1 . THR 4 4 26756 1 . LEU 5 5 26756 1 . VAL 6 6 26756 1 . SER 7 7 26756 1 . LEU 8 8 26756 1 . LEU 9 9 26756 1 . GLU 10 10 26756 1 . VAL 11 11 26756 1 . ILE 12 12 26756 1 . GLU 13 13 26756 1 . PRO 14 14 26756 1 . GLU 15 15 26756 1 . VAL 16 16 26756 1 . LEU 17 17 26756 1 . TYR 18 18 26756 1 . ALA 19 19 26756 1 . GLY 20 20 26756 1 . TYR 21 21 26756 1 . ASP 22 22 26756 1 . SER 23 23 26756 1 . SER 24 24 26756 1 . VAL 25 25 26756 1 . PRO 26 26 26756 1 . ASP 27 27 26756 1 . SER 28 28 26756 1 . TYR 29 29 26756 1 . TRP 30 30 26756 1 . ARG 31 31 26756 1 . ILE 32 32 26756 1 . MET 33 33 26756 1 . THR 34 34 26756 1 . THR 35 35 26756 1 . LEU 36 36 26756 1 . ASN 37 37 26756 1 . MET 38 38 26756 1 . LEU 39 39 26756 1 . GLY 40 40 26756 1 . GLY 41 41 26756 1 . ARG 42 42 26756 1 . GLN 43 43 26756 1 . VAL 44 44 26756 1 . ILE 45 45 26756 1 . ALA 46 46 26756 1 . ALA 47 47 26756 1 . VAL 48 48 26756 1 . LYS 49 49 26756 1 . TRP 50 50 26756 1 . ALA 51 51 26756 1 . LYS 52 52 26756 1 . ALA 53 53 26756 1 . ILE 54 54 26756 1 . PRO 55 55 26756 1 . GLY 56 56 26756 1 . PHE 57 57 26756 1 . ARG 58 58 26756 1 . ASN 59 59 26756 1 . LEU 60 60 26756 1 . HIS 61 61 26756 1 . LEU 62 62 26756 1 . ASP 63 63 26756 1 . ASP 64 64 26756 1 . GLN 65 65 26756 1 . MET 66 66 26756 1 . THR 67 67 26756 1 . LEU 68 68 26756 1 . LEU 69 69 26756 1 . GLN 70 70 26756 1 . TYR 71 71 26756 1 . SER 72 72 26756 1 . TRP 73 73 26756 1 . MET 74 74 26756 1 . PHE 75 75 26756 1 . LEU 76 76 26756 1 . MET 77 77 26756 1 . ALA 78 78 26756 1 . PHE 79 79 26756 1 . ALA 80 80 26756 1 . LEU 81 81 26756 1 . GLY 82 82 26756 1 . TRP 83 83 26756 1 . ARG 84 84 26756 1 . SER 85 85 26756 1 . TYR 86 86 26756 1 . ARG 87 87 26756 1 . GLN 88 88 26756 1 . SER 89 89 26756 1 . SER 90 90 26756 1 . ALA 91 91 26756 1 . ASN 92 92 26756 1 . LEU 93 93 26756 1 . LEU 94 94 26756 1 . CYS 95 95 26756 1 . PHE 96 96 26756 1 . ALA 97 97 26756 1 . PRO 98 98 26756 1 . ASP 99 99 26756 1 . LEU 100 100 26756 1 . ILE 101 101 26756 1 . ILE 102 102 26756 1 . ASN 103 103 26756 1 . GLU 104 104 26756 1 . GLN 105 105 26756 1 . ARG 106 106 26756 1 . MET 107 107 26756 1 . THR 108 108 26756 1 . LEU 109 109 26756 1 . PRO 110 110 26756 1 . CYS 111 111 26756 1 . MET 112 112 26756 1 . TYR 113 113 26756 1 . ASP 114 114 26756 1 . GLN 115 115 26756 1 . CYS 116 116 26756 1 . LYS 117 117 26756 1 . HIS 118 118 26756 1 . MET 119 119 26756 1 . LEU 120 120 26756 1 . TYR 121 121 26756 1 . VAL 122 122 26756 1 . SER 123 123 26756 1 . SER 124 124 26756 1 . GLU 125 125 26756 1 . LEU 126 126 26756 1 . HIS 127 127 26756 1 . ARG 128 128 26756 1 . LEU 129 129 26756 1 . GLN 130 130 26756 1 . VAL 131 131 26756 1 . SER 132 132 26756 1 . TYR 133 133 26756 1 . GLU 134 134 26756 1 . GLU 135 135 26756 1 . TYR 136 136 26756 1 . LEU 137 137 26756 1 . CYS 138 138 26756 1 . MET 139 139 26756 1 . LYS 140 140 26756 1 . THR 141 141 26756 1 . LEU 142 142 26756 1 . LEU 143 143 26756 1 . LEU 144 144 26756 1 . LEU 145 145 26756 1 . SER 146 146 26756 1 . SER 147 147 26756 1 . VAL 148 148 26756 1 . PRO 149 149 26756 1 . LYS 150 150 26756 1 . ASP 151 151 26756 1 . GLY 152 152 26756 1 . LEU 153 153 26756 1 . LYS 154 154 26756 1 . SER 155 155 26756 1 . GLN 156 156 26756 1 . GLU 157 157 26756 1 . LEU 158 158 26756 1 . PHE 159 159 26756 1 . ASP 160 160 26756 1 . GLU 161 161 26756 1 . ILE 162 162 26756 1 . ARG 163 163 26756 1 . MET 164 164 26756 1 . THR 165 165 26756 1 . TYR 166 166 26756 1 . ILE 167 167 26756 1 . LYS 168 168 26756 1 . GLU 169 169 26756 1 . LEU 170 170 26756 1 . GLY 171 171 26756 1 . LYS 172 172 26756 1 . ALA 173 173 26756 1 . ILE 174 174 26756 1 . VAL 175 175 26756 1 . LYS 176 176 26756 1 . ARG 177 177 26756 1 . GLU 178 178 26756 1 . GLY 179 179 26756 1 . ASN 180 180 26756 1 . SER 181 181 26756 1 . SER 182 182 26756 1 . GLN 183 183 26756 1 . ASN 184 184 26756 1 . TRP 185 185 26756 1 . GLN 186 186 26756 1 . ARG 187 187 26756 1 . PHE 188 188 26756 1 . TYR 189 189 26756 1 . GLN 190 190 26756 1 . LEU 191 191 26756 1 . THR 192 192 26756 1 . LYS 193 193 26756 1 . LEU 194 194 26756 1 . LEU 195 195 26756 1 . ASP 196 196 26756 1 . SER 197 197 26756 1 . MET 198 198 26756 1 . HIS 199 199 26756 1 . GLU 200 200 26756 1 . VAL 201 201 26756 1 . VAL 202 202 26756 1 . GLU 203 203 26756 1 . ASN 204 204 26756 1 . LEU 205 205 26756 1 . LEU 206 206 26756 1 . ASN 207 207 26756 1 . TYR 208 208 26756 1 . CYS 209 209 26756 1 . PHE 210 210 26756 1 . GLN 211 211 26756 1 . THR 212 212 26756 1 . PHE 213 213 26756 1 . LEU 214 214 26756 1 . ASP 215 215 26756 1 . LYS 216 216 26756 1 . THR 217 217 26756 1 . MET 218 218 26756 1 . SER 219 219 26756 1 . ILE 220 220 26756 1 . GLU 221 221 26756 1 . PHE 222 222 26756 1 . PRO 223 223 26756 1 . GLU 224 224 26756 1 . MET 225 225 26756 1 . LEU 226 226 26756 1 . ALA 227 227 26756 1 . GLU 228 228 26756 1 . ILE 229 229 26756 1 . ILE 230 230 26756 1 . THR 231 231 26756 1 . ASN 232 232 26756 1 . GLN 233 233 26756 1 . ILE 234 234 26756 1 . PRO 235 235 26756 1 . LYS 236 236 26756 1 . TYR 237 237 26756 1 . SER 238 238 26756 1 . ASN 239 239 26756 1 . GLY 240 240 26756 1 . ASN 241 241 26756 1 . ILE 242 242 26756 1 . LYS 243 243 26756 1 . LYS 244 244 26756 1 . LEU 245 245 26756 1 . LEU 246 246 26756 1 . PHE 247 247 26756 1 . HIS 248 248 26756 1 . GLN 249 249 26756 1 . LYS 250 250 26756 1 stop_ save_ save_TIF-2_Nuclear_coactivator_2 _Entity.Sf_category entity _Entity.Sf_framecode TIF-2_Nuclear_coactivator_2 _Entity.Entry_ID 26756 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name TIF-2_Nuclear_coactivator_2 _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 ; KENALLRYLLDKDD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq TIF-2 _Entity.Polymer_author_seq_details 'Nuclear coactivator 2' _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 14 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1705.9 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . LYS . 26756 2 2 . GLU . 26756 2 3 . ASN . 26756 2 4 . ALA . 26756 2 5 . LEU . 26756 2 6 . LEU . 26756 2 7 . ARG . 26756 2 8 . TYR . 26756 2 9 . LEU . 26756 2 10 . LEU . 26756 2 11 . ASP . 26756 2 12 . LYS . 26756 2 13 . ASP . 26756 2 14 . ASP . 26756 2 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 . LYS 1 1 26756 2 . GLU 2 2 26756 2 . ASN 3 3 26756 2 . ALA 4 4 26756 2 . LEU 5 5 26756 2 . LEU 6 6 26756 2 . ARG 7 7 26756 2 . TYR 8 8 26756 2 . LEU 9 9 26756 2 . LEU 10 10 26756 2 . ASP 11 11 26756 2 . LYS 12 12 26756 2 . ASP 13 13 26756 2 . ASP 14 14 26756 2 stop_ save_ save_entity_DEX _Entity.Sf_category entity _Entity.Sf_framecode entity_DEX _Entity.Entry_ID 26756 _Entity.ID 3 _Entity.BMRB_code DEX _Entity.Name entity_DEX _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 DEX _Entity.Nonpolymer_comp_label $chem_comp_DEX _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 392.461 _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 DEXAMETHASONE BMRB 26756 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID DEXAMETHASONE BMRB 26756 3 DEX 'Three letter code' 26756 3 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 DEX $chem_comp_DEX 26756 3 stop_ save_ save_entity_CPS _Entity.Sf_category entity _Entity.Sf_framecode entity_CPS _Entity.Entry_ID 26756 _Entity.ID 4 _Entity.BMRB_code CPS _Entity.Name entity_CPS _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 CPS _Entity.Nonpolymer_comp_label $chem_comp_CPS _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 4 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 614.877 _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 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE BMRB 26756 4 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE BMRB 26756 4 CPS 'Three letter code' 26756 4 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 CPS $chem_comp_CPS 26756 4 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 26756 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Glucocorticoid_Receptor_Ligand_Binding_Domain . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 26756 1 2 2 $TIF-2_Nuclear_coactivator_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 26756 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 26756 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Glucocorticoid_Receptor_Ligand_Binding_Domain . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 (DE3) STAR' . . . . . pET24a . . . 26756 1 2 2 $TIF-2_Nuclear_coactivator_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . 26756 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DEX _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DEX _Chem_comp.Entry_ID 26756 _Chem_comp.ID DEX _Chem_comp.Provenance PDB _Chem_comp.Name DEXAMETHASONE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code DEX _Chem_comp.PDB_code DEX _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 DEX _Chem_comp.Number_atoms_all 57 _Chem_comp.Number_atoms_nh 28 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/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 9A-FLUORO-16BETA-METHYLPREDNISOLONE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C22 H29 F O5' _Chem_comp.Formula_weight 392.461 _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 1M2Z _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 CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C SMILES 'OpenEye OEToolkits' 1.5.0 26756 DEX C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 26756 DEX C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO SMILES_CANONICAL CACTVS 3.341 26756 DEX C[CH]1C[CH]2[CH]3CCC4=CC(=O)C=C[C]4(C)[C]3(F)[CH](O)C[C]2(C)[C]1(O)C(=O)CO SMILES CACTVS 3.341 26756 DEX ; InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 ; InChI InChI 1.03 26756 DEX O=C(CO)C3(O)C2(CC(O)C4(F)C1(C(=CC(=O)C=C1)CCC4C2CC3C)C)C SMILES ACDLabs 10.04 26756 DEX UREBDLICKHMUKA-CXSFZGCWSA-N InChIKey InChI 1.03 26756 DEX 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 (11alpha,14beta,16alpha,17alpha)-9-fluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione 'SYSTEMATIC NAME' ACDLabs 10.04 26756 DEX ; (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyethanoyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 26756 DEX stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . 30.815 . 6.838 . 9.638 . -1.567 0.436 -3.311 1 . 26756 DEX C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 31.079 . 7.573 . 8.564 . -1.448 0.818 -4.573 2 . 26756 DEX C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . 32.350 . 8.367 . 8.549 . -0.248 0.446 -5.341 3 . 26756 DEX C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 33.192 . 8.384 . 9.790 . 0.820 -0.298 -4.657 4 . 26756 DEX C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 32.860 . 7.626 . 10.832 . 0.682 -0.664 -3.390 5 . 26756 DEX C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 33.745 . 7.708 . 12.040 . 1.815 -1.412 -2.713 6 . 26756 DEX C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 32.899 . 8.024 . 13.270 . 2.144 -0.692 -1.401 7 . 26756 DEX C8 C8 C8 C8 . C . . S 0 . . . 1 no no . . . . 31.654 . 7.150 . 13.384 . 0.880 -0.574 -0.547 8 . 26756 DEX C9 C9 C9 C9 . C . . R 0 . . . 1 no no . . . . 30.826 . 7.061 . 12.102 . -0.167 0.294 -1.262 9 . 26756 DEX C10 C10 C10 C10 . C . . S 0 . . . 1 no no . . . . 31.665 . 6.714 . 10.871 . -0.550 -0.375 -2.585 10 . 26756 DEX C11 C11 C11 C11 . C . . S 0 . . . 1 no no . . . . 29.493 . 6.326 . 12.237 . -1.422 0.501 -0.421 11 . 26756 DEX C12 C12 C12 C12 . C . . N 0 . . . 1 no no . . . . 28.728 . 6.570 . 13.534 . -1.087 1.052 0.973 12 . 26756 DEX C13 C13 C13 C13 . C . . S 0 . . . 1 no no . . . . 29.626 . 6.477 . 14.767 . -0.080 0.109 1.634 13 . 26756 DEX C14 C14 C14 C14 . C . . S 0 . . . 1 no no . . . . 30.783 . 7.462 . 14.598 . 1.208 0.102 0.770 14 . 26756 DEX C15 C15 C15 C15 . C . . N 0 . . . 1 no no . . . . 31.393 . 7.632 . 15.986 . 2.188 -0.646 1.679 15 . 26756 DEX C16 C16 C16 C16 . C . . R 0 . . . 1 no no . . . . 30.203 . 7.463 . 16.926 . 1.881 -0.055 3.082 16 . 26756 DEX C17 C17 C17 C17 . C . . R 0 . . . 1 no no . . . . 29.023 . 7.053 . 16.048 . 0.429 0.480 3.024 17 . 26756 DEX C18 C18 C18 C18 . C . . N 0 . . . 1 no no . . . . 30.065 . 5.031 . 14.989 . -0.631 -1.317 1.636 18 . 26756 DEX C19 C19 C19 C19 . C . . N 0 . . . 1 no no . . . . 32.183 . 5.278 . 10.861 . -1.193 -1.713 -2.216 19 . 26756 DEX C20 C20 C20 C20 . C . . N 0 . . . 1 no no . . . . 28.053 . 6.117 . 16.752 . -0.388 -0.212 4.083 20 . 26756 DEX C21 C21 C21 C21 . C . . N 0 . . . 1 no no . . . . 26.546 . 6.302 . 16.691 . -1.662 0.417 4.584 21 . 26756 DEX C22 C22 C22 C22 . C . . N 0 . . . 1 no no . . . . 30.004 . 8.708 . 17.784 . 2.851 1.086 3.394 22 . 26756 DEX F1 F1 F1 F1 . F . . N 0 . . . 1 no no . . . . 30.406 . 8.341 . 11.891 . 0.399 1.545 -1.527 23 . 26756 DEX O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 32.690 . 8.985 . 7.543 . -0.143 0.748 -6.515 24 . 26756 DEX O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 29.706 . 4.924 . 12.158 . -2.098 -0.749 -0.276 25 . 26756 DEX O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 28.301 . 8.239 . 15.748 . 0.381 1.896 3.208 26 . 26756 DEX O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 28.471 . 5.155 . 17.393 . -0.023 -1.273 4.530 27 . 26756 DEX O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . 25.930 . 5.111 . 16.225 . -2.252 -0.424 5.577 28 . 26756 DEX H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 29.882 . 6.276 . 9.599 . -2.457 0.731 -2.774 29 . 26756 DEX H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 30.397 . 7.603 . 7.714 . -2.230 1.400 -5.038 30 . 26756 DEX H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 34.066 . 9.033 . 9.810 . 1.724 -0.550 -5.191 31 . 26756 DEX H61 H61 H61 H61 . H . . N 0 . . . 1 no no . . . . 34.543 . 8.468 . 11.965 . 2.692 -1.416 -3.360 32 . 26756 DEX H62 H62 H62 H62 . H . . N 0 . . . 1 no no . . . . 34.252 . 6.742 . 12.208 . 1.506 -2.436 -2.504 33 . 26756 DEX H71 H71 H71 H71 . H . . N 0 . . . 1 no no . . . . 32.533 . 9.065 . 13.223 . 2.528 0.303 -1.620 34 . 26756 DEX H72 H72 H72 H72 . H . . N 0 . . . 1 no no . . . . 33.504 . 7.952 . 14.190 . 2.898 -1.260 -0.855 35 . 26756 DEX H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 32.047 . 6.133 . 13.566 . 0.469 -1.566 -0.359 36 . 26756 DEX H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . 28.832 . 6.564 . 11.386 . -2.081 1.204 -0.931 37 . 26756 DEX H211 H211 H211 1H21 . H . . N 0 . . . 0 no no . . . . 27.866 . 5.885 . 13.597 . -1.996 1.136 1.568 38 . 26756 DEX H221 H221 H221 1H22 . H . . N 0 . . . 0 no no . . . . 28.277 . 7.573 . 13.432 . -0.610 2.028 0.882 39 . 26756 DEX H14 H14 H14 H14 . H . . N 0 . . . 1 no no . . . . 30.375 . 8.454 . 14.332 . 1.555 1.121 0.596 40 . 26756 DEX H511 H511 H511 1H51 . H . . N 0 . . . 0 no no . . . . 31.915 . 8.602 . 16.059 . 3.218 -0.439 1.390 41 . 26756 DEX H521 H521 H521 1H52 . H . . N 0 . . . 0 no no . . . . 32.162 . 6.850 . 16.118 . 1.989 -1.718 1.660 42 . 26756 DEX H16 H16 H16 H16 . H . . N 0 . . . 1 no no . . . . 30.468 . 6.614 . 17.580 . 1.963 -0.833 3.842 43 . 26756 DEX H811 H811 H811 1H81 . H . . N 0 . . . 0 no no . . . . 30.645 . 4.921 . 15.922 . -0.714 -1.676 0.610 44 . 26756 DEX H821 H821 H821 1H82 . H . . N 0 . . . 0 no no . . . . 29.213 . 4.328 . 15.045 . 0.044 -1.966 2.194 45 . 26756 DEX H831 H831 H831 1H83 . H . . N 0 . . . 0 no no . . . . 30.754 . 4.655 . 14.210 . -1.614 -1.327 2.106 46 . 26756 DEX H911 H911 H911 1H91 . H . . N 0 . . . 0 no no . . . . 32.599 . 5.009 . 11.849 . -1.152 -2.385 -3.074 47 . 26756 DEX H921 H921 H921 1H92 . H . . N 0 . . . 0 no no . . . . 31.388 . 4.532 . 10.684 . -0.654 -2.157 -1.380 48 . 26756 DEX H931 H931 H931 1H93 . H . . N 0 . . . 0 no no . . . . 33.001 . 5.115 . 10.137 . -2.233 -1.550 -1.933 49 . 26756 DEX H112 H112 H112 2H11 . H . . N 0 . . . 0 no no . . . . 26.306 . 7.134 . 16.007 . -2.357 0.542 3.754 50 . 26756 DEX H122 H122 H122 2H12 . H . . N 0 . . . 0 no no . . . . 26.171 . 6.584 . 17.691 . -1.438 1.391 5.020 51 . 26756 DEX H212 H212 H212 2H21 . H . . N 0 . . . 0 no no . . . . 29.088 . 8.591 . 18.389 . 3.870 0.701 3.419 52 . 26756 DEX H222 H222 H222 2H22 . H . . N 0 . . . 0 no no . . . . 30.874 . 8.872 . 18.446 . 2.770 1.852 2.623 53 . 26756 DEX H232 H232 H232 2H23 . H . . N 0 . . . 0 no no . . . . 29.879 . 9.590 . 17.132 . 2.602 1.519 4.363 54 . 26756 DEX HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . 29.054 . 4.491 . 12.713 . -2.885 -0.581 0.259 55 . 26756 DEX H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 28.291 . 8.775 . 16.545 . 0.713 2.074 4.099 56 . 26756 DEX H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 24.997 . 5.325 . 16.149 . -3.062 0.014 5.870 57 . 26756 DEX 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 C1 C2 no N 1 . 26756 DEX 2 . SING C1 C10 no N 2 . 26756 DEX 3 . SING C1 H1 no N 3 . 26756 DEX 4 . SING C2 C3 no N 4 . 26756 DEX 5 . SING C2 H2 no N 5 . 26756 DEX 6 . SING C3 C4 no N 6 . 26756 DEX 7 . DOUB C3 O1 no N 7 . 26756 DEX 8 . DOUB C4 C5 no N 8 . 26756 DEX 9 . SING C4 H4 no N 9 . 26756 DEX 10 . SING C5 C6 no N 10 . 26756 DEX 11 . SING C5 C10 no N 11 . 26756 DEX 12 . SING C6 C7 no N 12 . 26756 DEX 13 . SING C6 H61 no N 13 . 26756 DEX 14 . SING C6 H62 no N 14 . 26756 DEX 15 . SING C7 C8 no N 15 . 26756 DEX 16 . SING C7 H71 no N 16 . 26756 DEX 17 . SING C7 H72 no N 17 . 26756 DEX 18 . SING C8 C9 no N 18 . 26756 DEX 19 . SING C8 C14 no N 19 . 26756 DEX 20 . SING C8 H8 no N 20 . 26756 DEX 21 . SING C9 C10 no N 21 . 26756 DEX 22 . SING C9 C11 no N 22 . 26756 DEX 23 . SING C9 F1 no N 23 . 26756 DEX 24 . SING C10 C19 no N 24 . 26756 DEX 25 . SING C11 C12 no N 25 . 26756 DEX 26 . SING C11 O2 no N 26 . 26756 DEX 27 . SING C11 H11 no N 27 . 26756 DEX 28 . SING C12 C13 no N 28 . 26756 DEX 29 . SING C12 H211 no N 29 . 26756 DEX 30 . SING C12 H221 no N 30 . 26756 DEX 31 . SING C13 C14 no N 31 . 26756 DEX 32 . SING C13 C17 no N 32 . 26756 DEX 33 . SING C13 C18 no N 33 . 26756 DEX 34 . SING C14 C15 no N 34 . 26756 DEX 35 . SING C14 H14 no N 35 . 26756 DEX 36 . SING C15 C16 no N 36 . 26756 DEX 37 . SING C15 H511 no N 37 . 26756 DEX 38 . SING C15 H521 no N 38 . 26756 DEX 39 . SING C16 C17 no N 39 . 26756 DEX 40 . SING C16 C22 no N 40 . 26756 DEX 41 . SING C16 H16 no N 41 . 26756 DEX 42 . SING C17 C20 no N 42 . 26756 DEX 43 . SING C17 O3 no N 43 . 26756 DEX 44 . SING C18 H811 no N 44 . 26756 DEX 45 . SING C18 H821 no N 45 . 26756 DEX 46 . SING C18 H831 no N 46 . 26756 DEX 47 . SING C19 H911 no N 47 . 26756 DEX 48 . SING C19 H921 no N 48 . 26756 DEX 49 . SING C19 H931 no N 49 . 26756 DEX 50 . SING C20 C21 no N 50 . 26756 DEX 51 . DOUB C20 O4 no N 51 . 26756 DEX 52 . SING C21 O5 no N 52 . 26756 DEX 53 . SING C21 H112 no N 53 . 26756 DEX 54 . SING C21 H122 no N 54 . 26756 DEX 55 . SING C22 H212 no N 55 . 26756 DEX 56 . SING C22 H222 no N 56 . 26756 DEX 57 . SING C22 H232 no N 57 . 26756 DEX 58 . SING O2 HO2 no N 58 . 26756 DEX 59 . SING O3 H3 no N 59 . 26756 DEX 60 . SING O5 H5 no N 60 . 26756 DEX stop_ save_ save_chem_comp_CPS _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CPS _Chem_comp.Entry_ID 26756 _Chem_comp.ID CPS _Chem_comp.Provenance PDB _Chem_comp.Name 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CPS _Chem_comp.PDB_code CPS _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 CPS _Chem_comp.Number_atoms_all 100 _Chem_comp.Number_atoms_nh 42 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C32H58N2O7S/c1-21(8-11-29(38)33-14-6-15-34(4,5)16-7-17-42(39,40)41)24-9-10-25-30-26(20-28(37)32(24,25)3)31(2)13-12-23(35)18-22(31)19-27(30)36/h21-28,30,35-37H,6-20H2,1-5H3,(H-,33,38,39,40,41)/t21-,22+,23-,24-,25+,26+,27-,28+,30+,31+,32-/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 CHAPS _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C32 H58 N2 O7 S' _Chem_comp.Formula_weight 614.877 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1F6A _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 CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C SMILES 'OpenEye OEToolkits' 1.5.0 26756 CPS C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 26756 CPS C[C@H](CCC(=O)NCCC[N+](C)(C)CCC[S]([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C SMILES_CANONICAL CACTVS 3.341 26756 CPS C[CH](CCC(=O)NCCC[N+](C)(C)CCC[S]([O-])(=O)=O)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]12C SMILES CACTVS 3.341 26756 CPS ; InChI=1S/C32H58N2O7S/c1-21(8-11-29(38)33-14-6-15-34(4,5)16-7-17-42(39,40)41)24-9-10-25-30-26(20-28(37)32(24,25)3)31(2)13-12-23(35)18-22(31)19-27(30)36/h21-28,30,35-37H,6-20H2,1-5H3,(H-,33,38,39,40,41)/t21-,22+,23-,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1 ; InChI InChI 1.03 26756 CPS UMCMPZBLKLEWAF-BCTGSCMUSA-N InChIKey InChI 1.03 26756 CPS [O-]S(=O)(=O)CCC[N+](C)(C)CCCNC(=O)CCC(C3CCC2C1C(O)CC4CC(O)CCC4(C)C1CC(O)C23C)C SMILES ACDLabs 10.04 26756 CPS 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-[dimethyl(3-{[(3beta,5alpha,7alpha,12alpha,14beta,17alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}propyl)ammonio]propane-1-sulfonate ; 'SYSTEMATIC NAME' ACDLabs 10.04 26756 CPS ; 3-[dimethyl-[3-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]azaniumyl]propane-1-sulfonate ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 26756 CPS stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . 30.571 . 120.398 . 183.552 . -9.092 1.903 0.919 1 . 26756 CPS C2 C2 C2 C2 . C . . S 0 . . . 1 no no . . . . 29.242 . 120.684 . 182.888 . -8.330 0.633 1.301 2 . 26756 CPS C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . 29.937 . 119.971 . 180.493 . -6.259 1.648 0.330 3 . 26756 CPS C4 C4 C4 C4 . C . . S 0 . . . 1 no no . . . . 30.147 . 120.094 . 178.872 . -5.024 1.431 -0.560 4 . 26756 CPS C5 C5 C5 C5 . C . . R 0 . . . 1 no no . . . . 28.897 . 120.605 . 178.213 . -4.304 0.202 -0.040 5 . 26756 CPS C6 C6 C6 C6 . C . . S 0 . . . 1 no no . . . . 28.229 . 121.675 . 179.021 . -5.248 -1.008 -0.239 6 . 26756 CPS C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 26.980 . 122.039 . 178.248 . -4.302 -2.184 0.028 7 . 26756 CPS C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . 27.381 . 121.634 . 176.691 . -2.998 -1.755 -0.698 8 . 26756 CPS C9 C9 C9 C9 . C . . R 0 . . . 1 no no . . . . 28.901 . 121.114 . 176.903 . -3.039 -0.212 -0.784 9 . 26756 CPS C10 C10 C10 C10 . C . . N 0 . . . 1 no no . . . . 27.749 . 119.285 . 178.280 . -3.996 0.374 1.448 10 . 26756 CPS C11 C11 C11 C11 . C . . N 0 . . . 1 no no . . . . 28.267 . 119.446 . 182.992 . -7.787 0.774 2.725 11 . 26756 CPS C12 C12 C12 C12 . C . . N 0 . . . 1 no no . . . . 31.535 . 121.559 . 183.535 . -9.641 1.762 -0.502 12 . 26756 CPS C13 C13 C13 C13 . C . . R 0 . . . 1 no no . . . . 30.993 . 122.776 . 184.198 . -10.583 0.558 -0.569 13 . 26756 CPS C14 C14 C14 C14 . C . . N 0 . . . 1 no no . . . . 29.633 . 123.185 . 183.544 . -9.817 -0.711 -0.190 14 . 26756 CPS C15 C15 C15 C15 . C . . S 0 . . . 1 no no . . . . 28.656 . 121.927 . 183.565 . -9.272 -0.570 1.232 15 . 26756 CPS C16 C16 C16 C16 . C . . N 0 . . . 1 no no . . . . 27.376 . 122.335 . 182.971 . -8.512 -1.841 1.616 16 . 26756 CPS C17 C17 C17 C17 . C . . R 0 . . . 1 no no . . . . 27.284 . 122.605 . 181.471 . -7.339 -2.047 0.655 17 . 26756 CPS C18 C18 C18 C18 . C . . R 0 . . . 1 no no . . . . 27.951 . 121.457 . 180.505 . -6.397 -0.845 0.737 18 . 26756 CPS C19 C19 C19 C19 . C . . S 0 . . . 1 no no . . . . 29.357 . 121.047 . 181.357 . -7.166 0.422 0.332 19 . 26756 CPS C20 C20 C20 C20 . C . . R 0 . . . 1 no no . . . . 29.354 . 120.263 . 175.642 . -1.805 0.386 -0.106 20 . 26756 CPS C21 C21 C21 C21 . C . . N 0 . . . 1 no no . . . . 30.739 . 119.670 . 175.679 . -1.838 1.910 -0.239 21 . 26756 CPS C22 C22 C22 C22 . C . . N 0 . . . 1 no no . . . . 29.222 . 121.128 . 174.334 . -0.541 -0.156 -0.777 22 . 26756 CPS C23 C23 C23 C23 . C . . N 0 . . . 1 no no . . . . 29.659 . 120.461 . 173.118 . 0.692 0.343 -0.021 23 . 26756 CPS C24 C24 C24 C24 . C . . N 0 . . . 1 no no . . . . 30.764 . 121.056 . 172.497 . 1.937 -0.191 -0.681 24 . 26756 CPS C25 C25 C25 C25 . C . . N 0 . . . 1 no no . . . . 32.445 . 120.862 . 170.437 . 4.360 -0.399 -0.826 25 . 26756 CPS C26 C26 C26 C26 . C . . N 0 . . . 1 no no . . . . 33.914 . 120.983 . 171.018 . 5.593 0.100 -0.070 26 . 26756 CPS C27 C27 C27 C27 . C . . N 0 . . . 1 no no . . . . 34.656 . 119.945 . 171.768 . 6.857 -0.442 -0.741 27 . 26756 CPS C28 C28 C28 C28 . C . . N 0 . . . 1 no no . . . . 33.451 . 118.618 . 173.454 . 8.067 1.506 -0.036 28 . 26756 CPS C29 C29 C29 C29 . C . . N 0 . . . 1 no no . . . . 33.480 . 117.862 . 171.121 . 7.985 -0.431 1.377 29 . 26756 CPS C30 C30 C30 C30 . C . . N 0 . . . 1 no no . . . . 35.508 . 117.674 . 172.417 . 9.254 -0.484 -0.659 30 . 26756 CPS C31 C31 C31 C31 . C . . N 0 . . . 1 no no . . . . 35.546 . 116.292 . 172.907 . 10.487 0.016 0.097 31 . 26756 CPS C32 C32 C32 C32 . C . . N 0 . . . 1 no no . . . . 36.956 . 115.688 . 172.994 . 11.751 -0.526 -0.573 32 . 26756 CPS N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 31.167 . 120.410 . 171.415 . 3.150 0.120 -0.184 33 . 26756 CPS N2 N2 N2 N2 . N . . N 1 . . . 1 no no . . . . 34.247 . 118.529 . 172.191 . 8.040 0.037 -0.015 34 . 26756 CPS O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 31.346 . 122.079 . 172.856 . 1.847 -0.901 -1.660 35 . 26756 CPS O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 31.922 . 124.006 . 184.181 . -11.096 0.427 -1.897 36 . 26756 CPS O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 27.912 . 123.713 . 181.098 . -7.834 -2.174 -0.679 37 . 26756 CPS O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 30.938 . 121.017 . 178.775 . -5.430 1.220 -1.914 38 . 26756 CPS O2S O2S O2S O2S . O . . N -1 . . . 1 no no . . . . 38.477 . 113.949 . 172.653 . 13.143 -0.406 1.698 39 . 26756 CPS O3S O3S O3S O3S . O . . N 0 . . . 1 no no . . . . 36.237 . 113.444 . 173.110 . 14.404 -0.458 -0.326 40 . 26756 CPS O1S O1S O1S O1S . O . . N 0 . . . 1 no no . . . . 36.839 . 114.348 . 171.019 . 13.224 1.520 0.293 41 . 26756 CPS S S S S . S . . N 0 . . . 1 no no . . . . 37.058 . 114.252 . 172.445 . 13.212 0.065 0.323 42 . 26756 CPS H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 30.375 . 120.136 . 184.602 . -9.918 2.053 1.614 43 . 26756 CPS H1A H1A H1A H1A . H . . N 0 . . . 1 no no . . . . 31.043 . 119.584 . 182.982 . -8.419 2.759 0.965 44 . 26756 CPS H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 29.261 . 119.113 . 180.623 . -5.933 1.852 1.349 45 . 26756 CPS H3A H3A H3A H3A . H . . N 0 . . . 1 no no . . . . 30.980 . 119.955 . 180.843 . -6.820 2.505 -0.042 46 . 26756 CPS H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 30.440 . 119.131 . 178.428 . -4.367 2.299 -0.500 47 . 26756 CPS H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 28.967 . 122.485 . 179.123 . -5.614 -1.041 -1.265 48 . 26756 CPS H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . 26.103 . 121.478 . 178.602 . -4.128 -2.304 1.097 49 . 26756 CPS H7A H7A H7A H7A . H . . N 0 . . . 1 no no . . . . 26.694 . 123.095 . 178.361 . -4.699 -3.103 -0.404 50 . 26756 CPS H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 26.723 . 120.857 . 176.274 . -2.128 -2.076 -0.125 51 . 26756 CPS H8A H8A H8A H8A . H . . N 0 . . . 1 no no . . . . 27.278 . 122.455 . 175.966 . -2.967 -2.185 -1.699 52 . 26756 CPS H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . 29.726 . 121.841 . 176.894 . -3.091 0.107 -1.825 53 . 26756 CPS H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . 27.508 . 118.956 . 177.258 . -4.924 0.545 1.994 54 . 26756 CPS H10A H10A H10A H10A . H . . N 0 . . . 0 no no . . . . 28.187 . 118.447 . 178.842 . -3.512 -0.527 1.826 55 . 26756 CPS H10B H10B H10B H10B . H . . N 0 . . . 0 no no . . . . 26.831 . 119.623 . 178.782 . -3.331 1.228 1.586 56 . 26756 CPS H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . 28.040 . 119.071 . 181.983 . -8.617 0.922 3.416 57 . 26756 CPS H11A H11A H11A H11A . H . . N 0 . . . 0 no no . . . . 28.747 . 118.650 . 183.579 . -7.243 -0.130 2.998 58 . 26756 CPS H11B H11B H11B H11B . H . . N 0 . . . 0 no no . . . . 27.334 . 119.755 . 183.486 . -7.115 1.631 2.774 59 . 26756 CPS H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . 32.450 . 121.256 . 184.065 . -10.187 2.666 -0.772 60 . 26756 CPS H12A H12A H12A H12A . H . . N 0 . . . 0 no no . . . . 31.727 . 121.814 . 182.482 . -8.815 1.615 -1.198 61 . 26756 CPS H13 H13 H13 H13 . H . . N 0 . . . 1 no no . . . . 30.876 . 122.485 . 185.252 . -11.410 0.705 0.126 62 . 26756 CPS H14 H14 H14 H14 . H . . N 0 . . . 1 no no . . . . 29.183 . 124.014 . 184.111 . -10.488 -1.569 -0.240 63 . 26756 CPS H14A H14A H14A H14A . H . . N 0 . . . 0 no no . . . . 29.800 . 123.511 . 182.507 . -8.989 -0.856 -0.884 64 . 26756 CPS H15 H15 H15 H15 . H . . N 0 . . . 1 no no . . . . 28.505 . 121.616 . 184.609 . -10.100 -0.422 1.925 65 . 26756 CPS H16 H16 H16 H16 . H . . N 0 . . . 1 no no . . . . 26.669 . 121.518 . 183.178 . -8.134 -1.744 2.634 66 . 26756 CPS H16A H16A H16A H16A . H . . N 0 . . . 0 no no . . . . 27.180 . 123.318 . 183.425 . -9.184 -2.697 1.559 67 . 26756 CPS H17 H17 H17 H17 . H . . N 0 . . . 1 no no . . . . 26.193 . 122.653 . 181.340 . -6.799 -2.953 0.931 68 . 26756 CPS H18 H18 H18 H18 . H . . N 0 . . . 1 no no . . . . 27.177 . 120.690 . 180.354 . -6.008 -0.752 1.751 69 . 26756 CPS H19 H19 H19 H19 . H . . N 0 . . . 1 no no . . . . 30.000 . 121.929 . 181.494 . -7.565 0.276 -0.672 70 . 26756 CPS H20 H20 H20 H20 . H . . N 0 . . . 1 no no . . . . 28.670 . 119.402 . 175.657 . -1.802 0.113 0.949 71 . 26756 CPS H21 H21 H21 H21 . H . . N 0 . . . 1 no no . . . . 31.104 . 119.526 . 174.651 . -2.702 2.302 0.298 72 . 26756 CPS H21A H21A H21A H21A . H . . N 0 . . . 0 no no . . . . 31.415 . 120.352 . 176.216 . -0.926 2.332 0.184 73 . 26756 CPS H21B H21B H21B H21B . H . . N 0 . . . 0 no no . . . . 30.709 . 118.700 . 176.197 . -1.910 2.181 -1.292 74 . 26756 CPS H22 H22 H22 H22 . H . . N 0 . . . 1 no no . . . . 28.161 . 121.390 . 174.210 . -0.560 -1.246 -0.761 75 . 26756 CPS H22A H22A H22A H22A . H . . N 0 . . . 0 no no . . . . 29.879 . 122.000 . 174.467 . -0.500 0.191 -1.809 76 . 26756 CPS H23 H23 H23 H23 . H . . N 0 . . . 1 no no . . . . 29.934 . 119.429 . 173.380 . 0.711 1.433 -0.037 77 . 26756 CPS H23A H23A H23A H23A . H . . N 0 . . . 0 no no . . . . 28.824 . 120.523 . 172.405 . 0.651 -0.005 1.012 78 . 26756 CPS H25 H25 H25 H25 . H . . N 0 . . . 1 no no . . . . 32.191 . 121.862 . 170.055 . 4.402 -0.052 -1.858 79 . 26756 CPS H25A H25A H25A H25A . H . . N 0 . . . 0 no no . . . . 32.525 . 120.024 . 169.729 . 4.341 -1.489 -0.810 80 . 26756 CPS H261 H261 H261 H261 . H . . N 0 . . . 0 no no . . . . 34.538 . 121.171 . 170.132 . 5.612 1.190 -0.086 81 . 26756 CPS H271 H271 H271 H271 . H . . N 0 . . . 0 no no . . . . 35.537 . 119.767 . 171.134 . 6.838 -1.532 -0.725 82 . 26756 CPS H28 H28 H28 H28 . H . . N 0 . . . 1 no no . . . . 34.133 . 118.640 . 174.317 . 7.166 1.892 0.442 83 . 26756 CPS H28A H28A H28A H28A . H . . N 0 . . . 0 no no . . . . 32.846 . 119.536 . 173.442 . 8.945 1.862 0.502 84 . 26756 CPS H28B H28B H28B H28B . H . . N 0 . . . 0 no no . . . . 32.789 . 117.743 . 173.532 . 8.108 1.854 -1.069 85 . 26756 CPS H29 H29 H29 H29 . H . . N 0 . . . 1 no no . . . . 32.446 . 117.696 . 171.459 . 7.965 -1.521 1.392 86 . 26756 CPS H29A H29A H29A H29A . H . . N 0 . . . 0 no no . . . . 33.474 . 118.498 . 170.223 . 8.863 -0.075 1.915 87 . 26756 CPS H29B H29B H29B H29B . H . . N 0 . . . 0 no no . . . . 33.947 . 116.895 . 170.883 . 7.084 -0.045 1.854 88 . 26756 CPS H30 H30 H30 H30 . H . . N 0 . . . 1 no no . . . . 36.087 . 118.240 . 173.161 . 9.295 -0.136 -1.691 89 . 26756 CPS H30A H30A H30A H30A . H . . N 0 . . . 0 no no . . . . 35.829 . 117.521 . 171.376 . 9.235 -1.573 -0.643 90 . 26756 CPS H31 H31 H31 H31 . H . . N 0 . . . 1 no no . . . . 35.111 . 116.280 . 173.917 . 10.506 1.106 0.082 91 . 26756 CPS H31A H31A H31A H31A . H . . N 0 . . . 0 no no . . . . 34.985 . 115.684 . 172.182 . 10.446 -0.332 1.130 92 . 26756 CPS H32 H32 H32 H32 . H . . N 0 . . . 1 no no . . . . 37.635 . 116.325 . 172.408 . 11.731 -1.616 -0.557 93 . 26756 CPS H32A H32A H32A H32A . H . . N 0 . . . 0 no no . . . . 37.220 . 115.643 . 174.061 . 11.792 -0.179 -1.605 94 . 26756 CPS HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 30.666 . 119.583 . 171.161 . 3.222 0.688 0.599 95 . 26756 CPS HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . 32.113 . 124.271 . 185.073 . -11.594 1.197 -2.204 96 . 26756 CPS HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 no no . . . . 28.062 . 124.263 . 181.858 . -8.440 -2.917 -0.805 97 . 26756 CPS HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 no no . . . . 31.144 . 121.351 . 179.640 . -5.926 1.957 -2.295 98 . 26756 CPS H272 H272 H272 H272 . H . . N 0 . . . 0 no no . . . . 34.616 . 120.417 . 172.761 . 6.898 -0.095 -1.773 99 . 26756 CPS H262 H262 H262 H262 . H . . N 0 . . . 0 no no . . . . 33.743 . 121.715 . 171.821 . 5.552 -0.247 0.962 100 . 26756 CPS stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1 C2 no N 1 . 26756 CPS 2 . SING C1 C12 no N 2 . 26756 CPS 3 . SING C2 C11 no N 3 . 26756 CPS 4 . SING C2 C15 no N 4 . 26756 CPS 5 . SING C2 C19 no N 5 . 26756 CPS 6 . SING C3 C4 no N 6 . 26756 CPS 7 . SING C3 C19 no N 7 . 26756 CPS 8 . SING C4 C5 no N 8 . 26756 CPS 9 . SING C4 O4 no N 9 . 26756 CPS 10 . SING C5 C6 no N 10 . 26756 CPS 11 . SING C5 C9 no N 11 . 26756 CPS 12 . SING C5 C10 no N 12 . 26756 CPS 13 . SING C6 C7 no N 13 . 26756 CPS 14 . SING C6 C18 no N 14 . 26756 CPS 15 . SING C7 C8 no N 15 . 26756 CPS 16 . SING C8 C9 no N 16 . 26756 CPS 17 . SING C9 C20 no N 17 . 26756 CPS 18 . SING C12 C13 no N 18 . 26756 CPS 19 . SING C13 C14 no N 19 . 26756 CPS 20 . SING C13 O2 no N 20 . 26756 CPS 21 . SING C14 C15 no N 21 . 26756 CPS 22 . SING C15 C16 no N 22 . 26756 CPS 23 . SING C16 C17 no N 23 . 26756 CPS 24 . SING C17 C18 no N 24 . 26756 CPS 25 . SING C17 O3 no N 25 . 26756 CPS 26 . SING C18 C19 no N 26 . 26756 CPS 27 . SING C20 C21 no N 27 . 26756 CPS 28 . SING C20 C22 no N 28 . 26756 CPS 29 . SING C22 C23 no N 29 . 26756 CPS 30 . SING C23 C24 no N 30 . 26756 CPS 31 . SING C24 N1 no N 31 . 26756 CPS 32 . DOUB C24 O1 no N 32 . 26756 CPS 33 . SING C25 C26 no N 33 . 26756 CPS 34 . SING C25 N1 no N 34 . 26756 CPS 35 . SING C26 C27 no N 35 . 26756 CPS 36 . SING C27 N2 no N 36 . 26756 CPS 37 . SING C28 N2 no N 37 . 26756 CPS 38 . SING C29 N2 no N 38 . 26756 CPS 39 . SING C30 C31 no N 39 . 26756 CPS 40 . SING C30 N2 no N 40 . 26756 CPS 41 . SING C31 C32 no N 41 . 26756 CPS 42 . SING C32 S no N 42 . 26756 CPS 43 . SING O2S S no N 43 . 26756 CPS 44 . DOUB O3S S no N 44 . 26756 CPS 45 . DOUB O1S S no N 45 . 26756 CPS 46 . SING C1 H1 no N 46 . 26756 CPS 47 . SING C1 H1A no N 47 . 26756 CPS 48 . SING C3 H3 no N 48 . 26756 CPS 49 . SING C3 H3A no N 49 . 26756 CPS 50 . SING C4 H4 no N 50 . 26756 CPS 51 . SING C6 H6 no N 51 . 26756 CPS 52 . SING C7 H7 no N 52 . 26756 CPS 53 . SING C7 H7A no N 53 . 26756 CPS 54 . SING C8 H8 no N 54 . 26756 CPS 55 . SING C8 H8A no N 55 . 26756 CPS 56 . SING C9 H9 no N 56 . 26756 CPS 57 . SING C10 H10 no N 57 . 26756 CPS 58 . SING C10 H10A no N 58 . 26756 CPS 59 . SING C10 H10B no N 59 . 26756 CPS 60 . SING C11 H11 no N 60 . 26756 CPS 61 . SING C11 H11A no N 61 . 26756 CPS 62 . SING C11 H11B no N 62 . 26756 CPS 63 . SING C12 H12 no N 63 . 26756 CPS 64 . SING C12 H12A no N 64 . 26756 CPS 65 . SING C13 H13 no N 65 . 26756 CPS 66 . SING C14 H14 no N 66 . 26756 CPS 67 . SING C14 H14A no N 67 . 26756 CPS 68 . SING C15 H15 no N 68 . 26756 CPS 69 . SING C16 H16 no N 69 . 26756 CPS 70 . SING C16 H16A no N 70 . 26756 CPS 71 . SING C17 H17 no N 71 . 26756 CPS 72 . SING C18 H18 no N 72 . 26756 CPS 73 . SING C19 H19 no N 73 . 26756 CPS 74 . SING C20 H20 no N 74 . 26756 CPS 75 . SING C21 H21 no N 75 . 26756 CPS 76 . SING C21 H21A no N 76 . 26756 CPS 77 . SING C21 H21B no N 77 . 26756 CPS 78 . SING C22 H22 no N 78 . 26756 CPS 79 . SING C22 H22A no N 79 . 26756 CPS 80 . SING C23 H23 no N 80 . 26756 CPS 81 . SING C23 H23A no N 81 . 26756 CPS 82 . SING C25 H25 no N 82 . 26756 CPS 83 . SING C25 H25A no N 83 . 26756 CPS 84 . SING C26 H261 no N 84 . 26756 CPS 85 . SING C27 H271 no N 85 . 26756 CPS 86 . SING C28 H28 no N 86 . 26756 CPS 87 . SING C28 H28A no N 87 . 26756 CPS 88 . SING C28 H28B no N 88 . 26756 CPS 89 . SING C29 H29 no N 89 . 26756 CPS 90 . SING C29 H29A no N 90 . 26756 CPS 91 . SING C29 H29B no N 91 . 26756 CPS 92 . SING C30 H30 no N 92 . 26756 CPS 93 . SING C30 H30A no N 93 . 26756 CPS 94 . SING C31 H31 no N 94 . 26756 CPS 95 . SING C31 H31A no N 95 . 26756 CPS 96 . SING C32 H32 no N 96 . 26756 CPS 97 . SING C32 H32A no N 97 . 26756 CPS 98 . SING N1 HN1 no N 98 . 26756 CPS 99 . SING O2 HO2 no N 99 . 26756 CPS 100 . SING O3 HO3 no N 100 . 26756 CPS 101 . SING O4 HO4 no N 101 . 26756 CPS 102 . SING C26 H262 no N 102 . 26756 CPS 103 . SING C27 H272 no N 103 . 26756 CPS stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26756 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Glucocorticoid Receptor Ligand Binding Domain' '[U-13C; U-15N; U-2H]' . . 1 $Glucocorticoid_Receptor_Ligand_Binding_Domain . . 0.3 . . mM . . . . 26756 1 2 Dexamethasone 'natural abundance' . . 3 $entity_DEX . . 50 . . uM . . . . 26756 1 3 CHAPS 'natural abundance' . . 4 $entity_CPS . . 1 . . % . . . . 26756 1 4 'TIF-2 Nuclear coactivator 2' 'natural abundance' . . 2 $TIF-2_Nuclear_coactivator_2 . . 0.3 . . mM . . . . 26756 1 5 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 26756 1 6 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 26756 1 7 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 26756 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 26756 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Glucocorticoid Receptor Ligand Binding Domain' 'L-methionine (methyl-13C)' . . 1 $Glucocorticoid_Receptor_Ligand_Binding_Domain . . 0.3 . . mM . . . . 26756 2 2 Dexamethasone 'natural abundance' . . 3 $entity_DEX . . 50 . . uM . . . . 26756 2 3 CHAPS 'natural abundance' . . 4 $entity_CPS . . 1 . . % . . . . 26756 2 4 'TIF-2 Nuclear coactivator 2' 'natural abundance' . . 2 $TIF-2_Nuclear_coactivator_2 . . 0.3 . . mM . . . . 26756 2 5 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 26756 2 6 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 26756 2 7 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 26756 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 26756 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.12 . M 26756 1 pH 7.5 . pH 26756 1 pressure 1 . atm 26756 1 temperature 298 . K 26756 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 26756 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 26756 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 26756 1 processing 26756 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 26756 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 26756 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26756 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 26756 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 26756 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 26756 _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 . . . 26756 1 2 spectrometer_2 Bruker Avance . 800 . . . 26756 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 26756 _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 '1H-15N TROSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 26756 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 26756 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 26756 1 4 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 26756 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 26756 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 26756 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 26756 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 external indirect 0.251449530 . . . . . 26756 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 26756 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect 0.101329118 . . . . . 26756 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 26756 _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 '1H-15N TROSY' . . . 26756 1 2 '2D 1H-13C HSQC' . . . 26756 1 3 '3D HNCA' . . . 26756 1 4 '3D HN(CO)CA' . . . 26756 1 5 '3D HNCO' . . . 26756 1 6 '3D 1H-15N NOESY' . . . 26756 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 PRO C C 13 174.908 0.000 . . . . . . . 530 PRO C . 26756 1 2 . 1 1 3 3 PRO CA C 13 57.989 0.000 . . . . . . . 530 PRO CA . 26756 1 3 . 1 1 4 4 THR H H 1 6.898 0.058 . . . . . . . 531 THR H . 26756 1 4 . 1 1 4 4 THR CA C 13 65.006 0.000 . . . . . . . 531 THR CA . 26756 1 5 . 1 1 4 4 THR N N 15 113.585 0.010 . . . . . . . 531 THR N . 26756 1 6 . 1 1 7 7 SER H H 1 8.070 0.067 . . . . . . . 534 SER H . 26756 1 7 . 1 1 7 7 SER C C 13 173.214 0.000 . . . . . . . 534 SER C . 26756 1 8 . 1 1 7 7 SER CA C 13 57.148 0.008 . . . . . . . 534 SER CA . 26756 1 9 . 1 1 7 7 SER N N 15 112.534 0.003 . . . . . . . 534 SER N . 26756 1 10 . 1 1 8 8 LEU H H 1 8.920 0.064 . . . . . . . 535 LEU H . 26756 1 11 . 1 1 8 8 LEU C C 13 170.226 0.000 . . . . . . . 535 LEU C . 26756 1 12 . 1 1 8 8 LEU CA C 13 55.220 0.000 . . . . . . . 535 LEU CA . 26756 1 13 . 1 1 8 8 LEU N N 15 123.893 0.013 . . . . . . . 535 LEU N . 26756 1 14 . 1 1 9 9 LEU H H 1 7.350 0.061 . . . . . . . 536 LEU H . 26756 1 15 . 1 1 9 9 LEU CA C 13 50.249 0.000 . . . . . . . 536 LEU CA . 26756 1 16 . 1 1 9 9 LEU N N 15 116.893 0.029 . . . . . . . 536 LEU N . 26756 1 17 . 1 1 10 10 GLU C C 13 176.190 0.000 . . . . . . . 537 GLU C . 26756 1 18 . 1 1 10 10 GLU CA C 13 56.670 0.000 . . . . . . . 537 GLU CA . 26756 1 19 . 1 1 11 11 VAL H H 1 7.296 0.060 . . . . . . . 538 VAL H . 26756 1 20 . 1 1 11 11 VAL C C 13 175.106 0.000 . . . . . . . 538 VAL C . 26756 1 21 . 1 1 11 11 VAL CA C 13 61.827 0.000 . . . . . . . 538 VAL CA . 26756 1 22 . 1 1 11 11 VAL N N 15 116.789 0.016 . . . . . . . 538 VAL N . 26756 1 23 . 1 1 12 12 ILE H H 1 7.371 0.073 . . . . . . . 539 ILE H . 26756 1 24 . 1 1 12 12 ILE C C 13 172.979 0.000 . . . . . . . 539 ILE C . 26756 1 25 . 1 1 12 12 ILE CA C 13 58.558 0.008 . . . . . . . 539 ILE CA . 26756 1 26 . 1 1 12 12 ILE N N 15 110.982 0.003 . . . . . . . 539 ILE N . 26756 1 27 . 1 1 13 13 GLU H H 1 6.914 0.061 . . . . . . . 540 GLU H . 26756 1 28 . 1 1 13 13 GLU CA C 13 50.886 0.000 . . . . . . . 540 GLU CA . 26756 1 29 . 1 1 13 13 GLU N N 15 126.425 0.044 . . . . . . . 540 GLU N . 26756 1 30 . 1 1 14 14 PRO C C 13 174.426 0.000 . . . . . . . 541 PRO C . 26756 1 31 . 1 1 14 14 PRO CA C 13 60.382 0.000 . . . . . . . 541 PRO CA . 26756 1 32 . 1 1 15 15 GLU H H 1 8.510 0.064 . . . . . . . 542 GLU H . 26756 1 33 . 1 1 15 15 GLU C C 13 172.957 0.021 . . . . . . . 542 GLU C . 26756 1 34 . 1 1 15 15 GLU CA C 13 52.876 0.025 . . . . . . . 542 GLU CA . 26756 1 35 . 1 1 15 15 GLU N N 15 123.575 0.020 . . . . . . . 542 GLU N . 26756 1 36 . 1 1 16 16 VAL H H 1 8.306 0.058 . . . . . . . 543 VAL H . 26756 1 37 . 1 1 16 16 VAL C C 13 173.256 0.054 . . . . . . . 543 VAL C . 26756 1 38 . 1 1 16 16 VAL CA C 13 60.096 0.152 . . . . . . . 543 VAL CA . 26756 1 39 . 1 1 16 16 VAL N N 15 123.046 0.017 . . . . . . . 543 VAL N . 26756 1 40 . 1 1 17 17 LEU H H 1 7.991 0.059 . . . . . . . 544 LEU H . 26756 1 41 . 1 1 17 17 LEU C C 13 174.542 0.057 . . . . . . . 544 LEU C . 26756 1 42 . 1 1 17 17 LEU CA C 13 50.549 0.022 . . . . . . . 544 LEU CA . 26756 1 43 . 1 1 17 17 LEU N N 15 127.856 0.036 . . . . . . . 544 LEU N . 26756 1 44 . 1 1 18 18 TYR H H 1 8.865 0.056 . . . . . . . 545 TYR H . 26756 1 45 . 1 1 18 18 TYR C C 13 173.618 0.088 . . . . . . . 545 TYR C . 26756 1 46 . 1 1 18 18 TYR CA C 13 55.611 0.103 . . . . . . . 545 TYR CA . 26756 1 47 . 1 1 18 18 TYR N N 15 120.205 0.026 . . . . . . . 545 TYR N . 26756 1 48 . 1 1 19 19 ALA H H 1 11.309 0.061 . . . . . . . 546 ALA H . 26756 1 49 . 1 1 19 19 ALA C C 13 176.125 0.104 . . . . . . . 546 ALA C . 26756 1 50 . 1 1 19 19 ALA CA C 13 50.218 0.026 . . . . . . . 546 ALA CA . 26756 1 51 . 1 1 19 19 ALA N N 15 126.662 0.013 . . . . . . . 546 ALA N . 26756 1 52 . 1 1 20 20 GLY H H 1 10.260 0.063 . . . . . . . 547 GLY H . 26756 1 53 . 1 1 20 20 GLY C C 13 171.620 0.000 . . . . . . . 547 GLY C . 26756 1 54 . 1 1 20 20 GLY CA C 13 42.837 0.045 . . . . . . . 547 GLY CA . 26756 1 55 . 1 1 20 20 GLY N N 15 110.727 0.016 . . . . . . . 547 GLY N . 26756 1 56 . 1 1 21 21 TYR H H 1 6.894 0.057 . . . . . . . 548 TYR H . 26756 1 57 . 1 1 21 21 TYR C C 13 173.670 0.084 . . . . . . . 548 TYR C . 26756 1 58 . 1 1 21 21 TYR CA C 13 55.034 0.000 . . . . . . . 548 TYR CA . 26756 1 59 . 1 1 21 21 TYR N N 15 120.528 0.022 . . . . . . . 548 TYR N . 26756 1 60 . 1 1 22 22 ASP H H 1 7.622 0.051 . . . . . . . 549 ASP H . 26756 1 61 . 1 1 22 22 ASP C C 13 174.846 0.175 . . . . . . . 549 ASP C . 26756 1 62 . 1 1 22 22 ASP CA C 13 52.146 0.000 . . . . . . . 549 ASP CA . 26756 1 63 . 1 1 22 22 ASP N N 15 116.840 0.031 . . . . . . . 549 ASP N . 26756 1 64 . 1 1 23 23 SER H H 1 7.426 0.062 . . . . . . . 550 SER H . 26756 1 65 . 1 1 23 23 SER C C 13 173.479 0.045 . . . . . . . 550 SER C . 26756 1 66 . 1 1 23 23 SER CA C 13 52.971 0.000 . . . . . . . 550 SER CA . 26756 1 67 . 1 1 23 23 SER N N 15 117.100 0.037 . . . . . . . 550 SER N . 26756 1 68 . 1 1 24 24 SER H H 1 8.035 0.068 . . . . . . . 551 SER H . 26756 1 69 . 1 1 24 24 SER C C 13 176.091 0.137 . . . . . . . 551 SER C . 26756 1 70 . 1 1 24 24 SER CA C 13 53.493 0.000 . . . . . . . 551 SER CA . 26756 1 71 . 1 1 24 24 SER N N 15 119.026 0.017 . . . . . . . 551 SER N . 26756 1 72 . 1 1 25 25 VAL H H 1 7.637 0.053 . . . . . . . 552 VAL H . 26756 1 73 . 1 1 25 25 VAL CA C 13 58.310 0.000 . . . . . . . 552 VAL CA . 26756 1 74 . 1 1 25 25 VAL N N 15 116.922 0.036 . . . . . . . 552 VAL N . 26756 1 75 . 1 1 26 26 PRO C C 13 175.545 0.000 . . . . . . . 553 PRO C . 26756 1 76 . 1 1 26 26 PRO CA C 13 60.033 0.000 . . . . . . . 553 PRO CA . 26756 1 77 . 1 1 27 27 ASP H H 1 9.021 0.058 . . . . . . . 554 ASP H . 26756 1 78 . 1 1 27 27 ASP C C 13 172.981 0.112 . . . . . . . 554 ASP C . 26756 1 79 . 1 1 27 27 ASP CA C 13 52.072 0.014 . . . . . . . 554 ASP CA . 26756 1 80 . 1 1 27 27 ASP N N 15 123.544 0.028 . . . . . . . 554 ASP N . 26756 1 81 . 1 1 28 28 SER H H 1 6.947 0.055 . . . . . . . 555 SER H . 26756 1 82 . 1 1 28 28 SER C C 13 171.228 0.017 . . . . . . . 555 SER C . 26756 1 83 . 1 1 28 28 SER CA C 13 53.791 0.148 . . . . . . . 555 SER CA . 26756 1 84 . 1 1 28 28 SER N N 15 110.275 0.024 . . . . . . . 555 SER N . 26756 1 85 . 1 1 29 29 TYR H H 1 9.283 0.065 . . . . . . . 556 TYR H . 26756 1 86 . 1 1 29 29 TYR N N 15 122.475 0.017 . . . . . . . 556 TYR N . 26756 1 87 . 1 1 30 30 TRP H H 1 7.607 0.000 . . . . . . . 557 TRP H . 26756 1 88 . 1 1 30 30 TRP HE1 H 1 10.071 0.000 . . . . . . . 557 TRP HE1 . 26756 1 89 . 1 1 30 30 TRP C C 13 173.936 0.000 . . . . . . . 557 TRP C . 26756 1 90 . 1 1 30 30 TRP N N 15 125.923 0.000 . . . . . . . 557 TRP N . 26756 1 91 . 1 1 30 30 TRP NE1 N 15 130.854 0.000 . . . . . . . 557 TRP NE1 . 26756 1 92 . 1 1 31 31 ARG H H 1 8.579 0.071 . . . . . . . 558 ARG H . 26756 1 93 . 1 1 31 31 ARG C C 13 172.322 0.000 . . . . . . . 558 ARG C . 26756 1 94 . 1 1 31 31 ARG CA C 13 58.183 0.000 . . . . . . . 558 ARG CA . 26756 1 95 . 1 1 31 31 ARG N N 15 123.648 0.017 . . . . . . . 558 ARG N . 26756 1 96 . 1 1 32 32 ILE H H 1 8.024 0.059 . . . . . . . 559 ILE H . 26756 1 97 . 1 1 32 32 ILE CA C 13 58.791 0.000 . . . . . . . 559 ILE CA . 26756 1 98 . 1 1 32 32 ILE N N 15 129.000 0.040 . . . . . . . 559 ILE N . 26756 1 99 . 1 1 33 33 MET HE1 H 1 2.018 0.000 . . . . . . . 560 MET HE . 26756 1 100 . 1 1 33 33 MET HE2 H 1 2.018 0.000 . . . . . . . 560 MET HE . 26756 1 101 . 1 1 33 33 MET HE3 H 1 2.018 0.000 . . . . . . . 560 MET HE . 26756 1 102 . 1 1 33 33 MET CE C 13 13.803 0.000 . . . . . . . 560 MET CE . 26756 1 103 . 1 1 34 34 THR H H 1 8.113 0.077 . . . . . . . 561 THR H . 26756 1 104 . 1 1 34 34 THR C C 13 173.886 0.000 . . . . . . . 561 THR C . 26756 1 105 . 1 1 34 34 THR CA C 13 64.490 0.018 . . . . . . . 561 THR CA . 26756 1 106 . 1 1 34 34 THR N N 15 117.418 0.011 . . . . . . . 561 THR N . 26756 1 107 . 1 1 35 35 THR H H 1 7.788 0.065 . . . . . . . 562 THR H . 26756 1 108 . 1 1 35 35 THR C C 13 174.123 0.000 . . . . . . . 562 THR C . 26756 1 109 . 1 1 35 35 THR CA C 13 64.866 0.000 . . . . . . . 562 THR CA . 26756 1 110 . 1 1 35 35 THR N N 15 118.513 0.035 . . . . . . . 562 THR N . 26756 1 111 . 1 1 36 36 LEU H H 1 8.673 0.058 . . . . . . . 563 LEU H . 26756 1 112 . 1 1 36 36 LEU C C 13 176.662 0.000 . . . . . . . 563 LEU C . 26756 1 113 . 1 1 36 36 LEU CA C 13 54.787 0.000 . . . . . . . 563 LEU CA . 26756 1 114 . 1 1 36 36 LEU N N 15 122.295 0.025 . . . . . . . 563 LEU N . 26756 1 115 . 1 1 37 37 ASN H H 1 8.454 0.067 . . . . . . . 564 ASN H . 26756 1 116 . 1 1 37 37 ASN C C 13 172.901 0.000 . . . . . . . 564 ASN C . 26756 1 117 . 1 1 37 37 ASN CA C 13 52.745 0.000 . . . . . . . 564 ASN CA . 26756 1 118 . 1 1 37 37 ASN N N 15 120.897 0.034 . . . . . . . 564 ASN N . 26756 1 119 . 1 1 38 38 MET H H 1 8.092 0.062 . . . . . . . 565 MET H . 26756 1 120 . 1 1 38 38 MET HE1 H 1 1.906 0.000 . . . . . . . 565 MET HE . 26756 1 121 . 1 1 38 38 MET HE2 H 1 1.906 0.000 . . . . . . . 565 MET HE . 26756 1 122 . 1 1 38 38 MET HE3 H 1 1.906 0.000 . . . . . . . 565 MET HE . 26756 1 123 . 1 1 38 38 MET C C 13 177.368 0.000 . . . . . . . 565 MET C . 26756 1 124 . 1 1 38 38 MET CA C 13 52.746 0.045 . . . . . . . 565 MET CA . 26756 1 125 . 1 1 38 38 MET CE C 13 15.036 0.000 . . . . . . . 565 MET CE . 26756 1 126 . 1 1 38 38 MET N N 15 119.398 0.017 . . . . . . . 565 MET N . 26756 1 127 . 1 1 39 39 LEU H H 1 8.511 0.058 . . . . . . . 566 LEU H . 26756 1 128 . 1 1 39 39 LEU C C 13 175.926 0.000 . . . . . . . 566 LEU C . 26756 1 129 . 1 1 39 39 LEU CA C 13 54.834 0.020 . . . . . . . 566 LEU CA . 26756 1 130 . 1 1 39 39 LEU N N 15 123.759 0.026 . . . . . . . 566 LEU N . 26756 1 131 . 1 1 40 40 GLY H H 1 9.425 0.060 . . . . . . . 567 GLY H . 26756 1 132 . 1 1 40 40 GLY C C 13 172.912 0.258 . . . . . . . 567 GLY C . 26756 1 133 . 1 1 40 40 GLY CA C 13 44.507 0.056 . . . . . . . 567 GLY CA . 26756 1 134 . 1 1 40 40 GLY N N 15 108.741 0.042 . . . . . . . 567 GLY N . 26756 1 135 . 1 1 41 41 GLY H H 1 8.443 0.059 . . . . . . . 568 GLY H . 26756 1 136 . 1 1 41 41 GLY C C 13 172.244 0.141 . . . . . . . 568 GLY C . 26756 1 137 . 1 1 41 41 GLY CA C 13 44.865 0.013 . . . . . . . 568 GLY CA . 26756 1 138 . 1 1 41 41 GLY N N 15 107.492 0.008 . . . . . . . 568 GLY N . 26756 1 139 . 1 1 42 42 ARG H H 1 7.152 0.059 . . . . . . . 569 ARG H . 26756 1 140 . 1 1 42 42 ARG C C 13 177.520 0.135 . . . . . . . 569 ARG C . 26756 1 141 . 1 1 42 42 ARG CA C 13 56.760 0.112 . . . . . . . 569 ARG CA . 26756 1 142 . 1 1 42 42 ARG N N 15 120.352 0.060 . . . . . . . 569 ARG N . 26756 1 143 . 1 1 43 43 GLN H H 1 8.867 0.056 . . . . . . . 570 GLN H . 26756 1 144 . 1 1 43 43 GLN C C 13 177.865 0.123 . . . . . . . 570 GLN C . 26756 1 145 . 1 1 43 43 GLN CA C 13 55.499 0.095 . . . . . . . 570 GLN CA . 26756 1 146 . 1 1 43 43 GLN N N 15 121.794 0.032 . . . . . . . 570 GLN N . 26756 1 147 . 1 1 44 44 VAL H H 1 8.726 0.060 . . . . . . . 571 VAL H . 26756 1 148 . 1 1 44 44 VAL C C 13 174.177 0.000 . . . . . . . 571 VAL C . 26756 1 149 . 1 1 44 44 VAL CA C 13 64.139 0.025 . . . . . . . 571 VAL CA . 26756 1 150 . 1 1 44 44 VAL N N 15 123.093 0.016 . . . . . . . 571 VAL N . 26756 1 151 . 1 1 45 45 ILE H H 1 7.636 0.055 . . . . . . . 572 ILE H . 26756 1 152 . 1 1 45 45 ILE CA C 13 63.803 0.000 . . . . . . . 572 ILE CA . 26756 1 153 . 1 1 45 45 ILE N N 15 121.184 0.010 . . . . . . . 572 ILE N . 26756 1 154 . 1 1 46 46 ALA C C 13 177.751 0.000 . . . . . . . 573 ALA C . 26756 1 155 . 1 1 46 46 ALA CA C 13 51.788 0.000 . . . . . . . 573 ALA CA . 26756 1 156 . 1 1 47 47 ALA H H 1 8.376 0.064 . . . . . . . 574 ALA H . 26756 1 157 . 1 1 47 47 ALA C C 13 176.397 0.000 . . . . . . . 574 ALA C . 26756 1 158 . 1 1 47 47 ALA CA C 13 51.464 0.000 . . . . . . . 574 ALA CA . 26756 1 159 . 1 1 47 47 ALA N N 15 123.130 0.019 . . . . . . . 574 ALA N . 26756 1 160 . 1 1 48 48 VAL H H 1 8.222 0.062 . . . . . . . 575 VAL H . 26756 1 161 . 1 1 48 48 VAL C C 13 173.907 0.000 . . . . . . . 575 VAL C . 26756 1 162 . 1 1 48 48 VAL CA C 13 64.163 0.161 . . . . . . . 575 VAL CA . 26756 1 163 . 1 1 48 48 VAL N N 15 120.839 0.016 . . . . . . . 575 VAL N . 26756 1 164 . 1 1 49 49 LYS H H 1 6.875 0.059 . . . . . . . 576 LYS H . 26756 1 165 . 1 1 49 49 LYS C C 13 176.318 0.000 . . . . . . . 576 LYS C . 26756 1 166 . 1 1 49 49 LYS CA C 13 56.962 0.045 . . . . . . . 576 LYS CA . 26756 1 167 . 1 1 49 49 LYS N N 15 118.421 0.040 . . . . . . . 576 LYS N . 26756 1 168 . 1 1 50 50 TRP H H 1 7.755 0.058 . . . . . . . 577 TRP H . 26756 1 169 . 1 1 50 50 TRP HE1 H 1 10.543 0.000 . . . . . . . 577 TRP HE1 . 26756 1 170 . 1 1 50 50 TRP C C 13 173.078 0.000 . . . . . . . 577 TRP C . 26756 1 171 . 1 1 50 50 TRP CA C 13 57.829 0.014 . . . . . . . 577 TRP CA . 26756 1 172 . 1 1 50 50 TRP N N 15 121.091 0.024 . . . . . . . 577 TRP N . 26756 1 173 . 1 1 50 50 TRP NE1 N 15 132.353 0.000 . . . . . . . 577 TRP NE1 . 26756 1 174 . 1 1 51 51 ALA H H 1 8.514 0.057 . . . . . . . 578 ALA H . 26756 1 175 . 1 1 51 51 ALA C C 13 176.188 0.060 . . . . . . . 578 ALA C . 26756 1 176 . 1 1 51 51 ALA CA C 13 50.751 0.018 . . . . . . . 578 ALA CA . 26756 1 177 . 1 1 51 51 ALA N N 15 121.196 0.022 . . . . . . . 578 ALA N . 26756 1 178 . 1 1 52 52 LYS H H 1 7.432 0.058 . . . . . . . 579 LYS H . 26756 1 179 . 1 1 52 52 LYS C C 13 174.706 0.115 . . . . . . . 579 LYS C . 26756 1 180 . 1 1 52 52 LYS CA C 13 56.121 0.003 . . . . . . . 579 LYS CA . 26756 1 181 . 1 1 52 52 LYS N N 15 110.216 0.056 . . . . . . . 579 LYS N . 26756 1 182 . 1 1 53 53 ALA H H 1 7.557 0.055 . . . . . . . 580 ALA H . 26756 1 183 . 1 1 53 53 ALA C C 13 173.724 0.026 . . . . . . . 580 ALA C . 26756 1 184 . 1 1 53 53 ALA CA C 13 48.255 0.060 . . . . . . . 580 ALA CA . 26756 1 185 . 1 1 53 53 ALA N N 15 123.193 0.045 . . . . . . . 580 ALA N . 26756 1 186 . 1 1 54 54 ILE H H 1 7.194 0.055 . . . . . . . 581 ILE H . 26756 1 187 . 1 1 54 54 ILE C C 13 173.785 0.000 . . . . . . . 581 ILE C . 26756 1 188 . 1 1 54 54 ILE CA C 13 55.964 0.000 . . . . . . . 581 ILE CA . 26756 1 189 . 1 1 54 54 ILE N N 15 123.949 0.040 . . . . . . . 581 ILE N . 26756 1 190 . 1 1 55 55 PRO C C 13 173.732 0.000 . . . . . . . 582 PRO C . 26756 1 191 . 1 1 55 55 PRO CA C 13 62.038 0.000 . . . . . . . 582 PRO CA . 26756 1 192 . 1 1 56 56 GLY H H 1 8.858 0.063 . . . . . . . 583 GLY H . 26756 1 193 . 1 1 56 56 GLY C C 13 172.028 0.000 . . . . . . . 583 GLY C . 26756 1 194 . 1 1 56 56 GLY CA C 13 42.591 0.067 . . . . . . . 583 GLY CA . 26756 1 195 . 1 1 56 56 GLY N N 15 113.859 0.026 . . . . . . . 583 GLY N . 26756 1 196 . 1 1 57 57 PHE H H 1 8.104 0.051 . . . . . . . 584 PHE H . 26756 1 197 . 1 1 57 57 PHE C C 13 174.546 0.135 . . . . . . . 584 PHE C . 26756 1 198 . 1 1 57 57 PHE CA C 13 60.123 0.157 . . . . . . . 584 PHE CA . 26756 1 199 . 1 1 57 57 PHE N N 15 123.203 0.014 . . . . . . . 584 PHE N . 26756 1 200 . 1 1 58 58 ARG H H 1 8.527 0.058 . . . . . . . 585 ARG H . 26756 1 201 . 1 1 58 58 ARG C C 13 173.228 0.153 . . . . . . . 585 ARG C . 26756 1 202 . 1 1 58 58 ARG CA C 13 53.538 0.111 . . . . . . . 585 ARG CA . 26756 1 203 . 1 1 58 58 ARG N N 15 111.788 0.033 . . . . . . . 585 ARG N . 26756 1 204 . 1 1 59 59 ASN H H 1 7.424 0.062 . . . . . . . 586 ASN H . 26756 1 205 . 1 1 59 59 ASN C C 13 173.355 0.018 . . . . . . . 586 ASN C . 26756 1 206 . 1 1 59 59 ASN CA C 13 50.975 0.068 . . . . . . . 586 ASN CA . 26756 1 207 . 1 1 59 59 ASN N N 15 115.762 0.048 . . . . . . . 586 ASN N . 26756 1 208 . 1 1 60 60 LEU H H 1 7.167 0.047 . . . . . . . 587 LEU H . 26756 1 209 . 1 1 60 60 LEU C C 13 174.125 0.115 . . . . . . . 587 LEU C . 26756 1 210 . 1 1 60 60 LEU CA C 13 51.712 0.004 . . . . . . . 587 LEU CA . 26756 1 211 . 1 1 60 60 LEU N N 15 120.436 0.042 . . . . . . . 587 LEU N . 26756 1 212 . 1 1 61 61 HIS H H 1 8.181 0.066 . . . . . . . 588 HIS H . 26756 1 213 . 1 1 61 61 HIS C C 13 174.488 0.082 . . . . . . . 588 HIS C . 26756 1 214 . 1 1 61 61 HIS CA C 13 55.878 0.125 . . . . . . . 588 HIS CA . 26756 1 215 . 1 1 61 61 HIS N N 15 123.418 0.017 . . . . . . . 588 HIS N . 26756 1 216 . 1 1 62 62 LEU H H 1 8.527 0.057 . . . . . . . 589 LEU H . 26756 1 217 . 1 1 62 62 LEU C C 13 176.450 0.078 . . . . . . . 589 LEU C . 26756 1 218 . 1 1 62 62 LEU CA C 13 55.772 0.024 . . . . . . . 589 LEU CA . 26756 1 219 . 1 1 62 62 LEU N N 15 131.889 0.044 . . . . . . . 589 LEU N . 26756 1 220 . 1 1 63 63 ASP H H 1 11.553 0.066 . . . . . . . 590 ASP H . 26756 1 221 . 1 1 63 63 ASP C C 13 177.441 0.000 . . . . . . . 590 ASP C . 26756 1 222 . 1 1 63 63 ASP CA C 13 54.885 0.104 . . . . . . . 590 ASP CA . 26756 1 223 . 1 1 63 63 ASP N N 15 121.310 0.058 . . . . . . . 590 ASP N . 26756 1 224 . 1 1 64 64 ASP H H 1 7.446 0.061 . . . . . . . 591 ASP H . 26756 1 225 . 1 1 64 64 ASP C C 13 175.136 0.098 . . . . . . . 591 ASP C . 26756 1 226 . 1 1 64 64 ASP CA C 13 53.455 0.076 . . . . . . . 591 ASP CA . 26756 1 227 . 1 1 64 64 ASP N N 15 121.577 0.040 . . . . . . . 591 ASP N . 26756 1 228 . 1 1 65 65 GLN H H 1 7.815 0.061 . . . . . . . 592 GLN H . 26756 1 229 . 1 1 65 65 GLN C C 13 175.764 0.000 . . . . . . . 592 GLN C . 26756 1 230 . 1 1 65 65 GLN CA C 13 56.376 0.030 . . . . . . . 592 GLN CA . 26756 1 231 . 1 1 65 65 GLN N N 15 120.318 0.024 . . . . . . . 592 GLN N . 26756 1 232 . 1 1 66 66 MET H H 1 7.810 0.066 . . . . . . . 593 MET H . 26756 1 233 . 1 1 66 66 MET HE1 H 1 2.031 0.000 . . . . . . . 593 MET HE . 26756 1 234 . 1 1 66 66 MET HE2 H 1 2.031 0.000 . . . . . . . 593 MET HE . 26756 1 235 . 1 1 66 66 MET HE3 H 1 2.031 0.000 . . . . . . . 593 MET HE . 26756 1 236 . 1 1 66 66 MET C C 13 177.469 0.000 . . . . . . . 593 MET C . 26756 1 237 . 1 1 66 66 MET CA C 13 56.895 0.146 . . . . . . . 593 MET CA . 26756 1 238 . 1 1 66 66 MET CE C 13 14.465 0.000 . . . . . . . 593 MET CE . 26756 1 239 . 1 1 66 66 MET N N 15 115.341 0.034 . . . . . . . 593 MET N . 26756 1 240 . 1 1 67 67 THR H H 1 8.423 0.060 . . . . . . . 594 THR H . 26756 1 241 . 1 1 67 67 THR C C 13 173.073 0.000 . . . . . . . 594 THR C . 26756 1 242 . 1 1 67 67 THR CA C 13 58.410 0.193 . . . . . . . 594 THR CA . 26756 1 243 . 1 1 67 67 THR N N 15 114.135 0.017 . . . . . . . 594 THR N . 26756 1 244 . 1 1 68 68 LEU H H 1 8.144 0.066 . . . . . . . 595 LEU H . 26756 1 245 . 1 1 68 68 LEU C C 13 178.465 0.000 . . . . . . . 595 LEU C . 26756 1 246 . 1 1 68 68 LEU CA C 13 55.361 0.014 . . . . . . . 595 LEU CA . 26756 1 247 . 1 1 68 68 LEU N N 15 123.059 0.016 . . . . . . . 595 LEU N . 26756 1 248 . 1 1 69 69 LEU H H 1 7.716 0.057 . . . . . . . 596 LEU H . 26756 1 249 . 1 1 69 69 LEU C C 13 175.596 0.120 . . . . . . . 596 LEU C . 26756 1 250 . 1 1 69 69 LEU CA C 13 55.556 0.083 . . . . . . . 596 LEU CA . 26756 1 251 . 1 1 69 69 LEU N N 15 121.488 0.014 . . . . . . . 596 LEU N . 26756 1 252 . 1 1 70 70 GLN H H 1 8.360 0.057 . . . . . . . 597 GLN H . 26756 1 253 . 1 1 70 70 GLN C C 13 175.488 0.071 . . . . . . . 597 GLN C . 26756 1 254 . 1 1 70 70 GLN CA C 13 58.313 0.084 . . . . . . . 597 GLN CA . 26756 1 255 . 1 1 70 70 GLN N N 15 117.006 0.054 . . . . . . . 597 GLN N . 26756 1 256 . 1 1 71 71 TYR H H 1 7.697 0.063 . . . . . . . 598 TYR H . 26756 1 257 . 1 1 71 71 TYR C C 13 178.016 0.000 . . . . . . . 598 TYR C . 26756 1 258 . 1 1 71 71 TYR CA C 13 54.475 0.003 . . . . . . . 598 TYR CA . 26756 1 259 . 1 1 71 71 TYR N N 15 116.248 0.050 . . . . . . . 598 TYR N . 26756 1 260 . 1 1 72 72 SER H H 1 8.650 0.064 . . . . . . . 599 SER H . 26756 1 261 . 1 1 72 72 SER C C 13 176.988 0.000 . . . . . . . 599 SER C . 26756 1 262 . 1 1 72 72 SER CA C 13 58.475 0.110 . . . . . . . 599 SER CA . 26756 1 263 . 1 1 72 72 SER N N 15 119.814 0.036 . . . . . . . 599 SER N . 26756 1 264 . 1 1 73 73 TRP H H 1 8.072 0.061 . . . . . . . 600 TRP H . 26756 1 265 . 1 1 73 73 TRP HE1 H 1 9.884 0.000 . . . . . . . 600 TRP HE1 . 26756 1 266 . 1 1 73 73 TRP CA C 13 59.300 0.000 . . . . . . . 600 TRP CA . 26756 1 267 . 1 1 73 73 TRP N N 15 126.174 0.054 . . . . . . . 600 TRP N . 26756 1 268 . 1 1 73 73 TRP NE1 N 15 129.658 0.000 . . . . . . . 600 TRP NE1 . 26756 1 269 . 1 1 74 74 MET HE1 H 1 1.553 0.000 . . . . . . . 601 MET HE . 26756 1 270 . 1 1 74 74 MET HE2 H 1 1.553 0.000 . . . . . . . 601 MET HE . 26756 1 271 . 1 1 74 74 MET HE3 H 1 1.553 0.000 . . . . . . . 601 MET HE . 26756 1 272 . 1 1 74 74 MET CE C 13 16.934 0.000 . . . . . . . 601 MET CE . 26756 1 273 . 1 1 76 76 LEU C C 13 176.806 0.000 . . . . . . . 603 LEU C . 26756 1 274 . 1 1 76 76 LEU CA C 13 54.582 0.000 . . . . . . . 603 LEU CA . 26756 1 275 . 1 1 77 77 MET H H 1 8.374 0.054 . . . . . . . 604 MET H . 26756 1 276 . 1 1 77 77 MET HE1 H 1 1.951 0.000 . . . . . . . 604 MET HE . 26756 1 277 . 1 1 77 77 MET HE2 H 1 1.951 0.000 . . . . . . . 604 MET HE . 26756 1 278 . 1 1 77 77 MET HE3 H 1 1.951 0.000 . . . . . . . 604 MET HE . 26756 1 279 . 1 1 77 77 MET C C 13 178.137 0.067 . . . . . . . 604 MET C . 26756 1 280 . 1 1 77 77 MET CA C 13 53.295 0.010 . . . . . . . 604 MET CA . 26756 1 281 . 1 1 77 77 MET CE C 13 17.868 0.000 . . . . . . . 604 MET CE . 26756 1 282 . 1 1 77 77 MET N N 15 115.679 0.019 . . . . . . . 604 MET N . 26756 1 283 . 1 1 78 78 ALA H H 1 8.520 0.057 . . . . . . . 605 ALA H . 26756 1 284 . 1 1 78 78 ALA C C 13 176.322 0.000 . . . . . . . 605 ALA C . 26756 1 285 . 1 1 78 78 ALA CA C 13 51.886 0.000 . . . . . . . 605 ALA CA . 26756 1 286 . 1 1 78 78 ALA N N 15 122.038 0.023 . . . . . . . 605 ALA N . 26756 1 287 . 1 1 80 80 ALA C C 13 170.659 0.000 . . . . . . . 607 ALA C . 26756 1 288 . 1 1 80 80 ALA CA C 13 53.220 0.000 . . . . . . . 607 ALA CA . 26756 1 289 . 1 1 81 81 LEU H H 1 7.383 0.051 . . . . . . . 608 LEU H . 26756 1 290 . 1 1 81 81 LEU C C 13 177.688 0.000 . . . . . . . 608 LEU C . 26756 1 291 . 1 1 81 81 LEU CA C 13 54.552 0.053 . . . . . . . 608 LEU CA . 26756 1 292 . 1 1 81 81 LEU N N 15 124.113 0.029 . . . . . . . 608 LEU N . 26756 1 293 . 1 1 82 82 GLY H H 1 8.169 0.062 . . . . . . . 609 GLY H . 26756 1 294 . 1 1 82 82 GLY C C 13 171.706 0.000 . . . . . . . 609 GLY C . 26756 1 295 . 1 1 82 82 GLY CA C 13 43.649 0.041 . . . . . . . 609 GLY CA . 26756 1 296 . 1 1 82 82 GLY N N 15 111.164 0.036 . . . . . . . 609 GLY N . 26756 1 297 . 1 1 83 83 TRP H H 1 8.096 0.056 . . . . . . . 610 TRP H . 26756 1 298 . 1 1 83 83 TRP HE1 H 1 10.110 0.000 . . . . . . . 610 TRP HE1 . 26756 1 299 . 1 1 83 83 TRP C C 13 174.345 0.116 . . . . . . . 610 TRP C . 26756 1 300 . 1 1 83 83 TRP CA C 13 57.759 0.080 . . . . . . . 610 TRP CA . 26756 1 301 . 1 1 83 83 TRP N N 15 124.647 0.017 . . . . . . . 610 TRP N . 26756 1 302 . 1 1 83 83 TRP NE1 N 15 129.828 0.000 . . . . . . . 610 TRP NE1 . 26756 1 303 . 1 1 84 84 ARG H H 1 8.406 0.056 . . . . . . . 611 ARG H . 26756 1 304 . 1 1 84 84 ARG C C 13 176.724 0.021 . . . . . . . 611 ARG C . 26756 1 305 . 1 1 84 84 ARG CA C 13 57.148 0.059 . . . . . . . 611 ARG CA . 26756 1 306 . 1 1 84 84 ARG N N 15 116.005 0.016 . . . . . . . 611 ARG N . 26756 1 307 . 1 1 85 85 SER H H 1 7.774 0.061 . . . . . . . 612 SER H . 26756 1 308 . 1 1 85 85 SER CA C 13 58.656 0.000 . . . . . . . 612 SER CA . 26756 1 309 . 1 1 85 85 SER N N 15 113.785 0.012 . . . . . . . 612 SER N . 26756 1 310 . 1 1 87 87 ARG C C 13 177.421 0.000 . . . . . . . 614 ARG C . 26756 1 311 . 1 1 88 88 GLN H H 1 8.123 0.067 . . . . . . . 615 GLN H . 26756 1 312 . 1 1 88 88 GLN C C 13 177.017 0.000 . . . . . . . 615 GLN C . 26756 1 313 . 1 1 88 88 GLN CA C 13 56.204 0.063 . . . . . . . 615 GLN CA . 26756 1 314 . 1 1 88 88 GLN N N 15 121.511 0.036 . . . . . . . 615 GLN N . 26756 1 315 . 1 1 89 89 SER H H 1 8.325 0.058 . . . . . . . 616 SER H . 26756 1 316 . 1 1 89 89 SER C C 13 175.316 0.011 . . . . . . . 616 SER C . 26756 1 317 . 1 1 89 89 SER CA C 13 54.114 0.112 . . . . . . . 616 SER CA . 26756 1 318 . 1 1 89 89 SER N N 15 120.291 0.021 . . . . . . . 616 SER N . 26756 1 319 . 1 1 90 90 SER H H 1 8.104 0.055 . . . . . . . 617 SER H . 26756 1 320 . 1 1 90 90 SER C C 13 177.632 0.000 . . . . . . . 617 SER C . 26756 1 321 . 1 1 90 90 SER CA C 13 59.064 0.016 . . . . . . . 617 SER CA . 26756 1 322 . 1 1 90 90 SER N N 15 119.040 0.015 . . . . . . . 617 SER N . 26756 1 323 . 1 1 91 91 ALA H H 1 8.127 0.055 . . . . . . . 618 ALA H . 26756 1 324 . 1 1 91 91 ALA C C 13 175.350 0.000 . . . . . . . 618 ALA C . 26756 1 325 . 1 1 91 91 ALA CA C 13 51.763 0.199 . . . . . . . 618 ALA CA . 26756 1 326 . 1 1 91 91 ALA N N 15 122.319 0.014 . . . . . . . 618 ALA N . 26756 1 327 . 1 1 92 92 ASN H H 1 8.017 0.057 . . . . . . . 619 ASN H . 26756 1 328 . 1 1 92 92 ASN C C 13 177.317 0.069 . . . . . . . 619 ASN C . 26756 1 329 . 1 1 92 92 ASN CA C 13 51.594 0.121 . . . . . . . 619 ASN CA . 26756 1 330 . 1 1 92 92 ASN N N 15 120.070 0.051 . . . . . . . 619 ASN N . 26756 1 331 . 1 1 93 93 LEU H H 1 7.436 0.058 . . . . . . . 620 LEU H . 26756 1 332 . 1 1 93 93 LEU C C 13 177.167 0.074 . . . . . . . 620 LEU C . 26756 1 333 . 1 1 93 93 LEU CA C 13 54.713 0.039 . . . . . . . 620 LEU CA . 26756 1 334 . 1 1 93 93 LEU N N 15 119.161 0.014 . . . . . . . 620 LEU N . 26756 1 335 . 1 1 94 94 LEU H H 1 7.620 0.058 . . . . . . . 621 LEU H . 26756 1 336 . 1 1 94 94 LEU C C 13 177.132 0.208 . . . . . . . 621 LEU C . 26756 1 337 . 1 1 94 94 LEU CA C 13 55.934 0.093 . . . . . . . 621 LEU CA . 26756 1 338 . 1 1 94 94 LEU N N 15 119.056 0.016 . . . . . . . 621 LEU N . 26756 1 339 . 1 1 95 95 CYS H H 1 8.818 0.066 . . . . . . . 622 CYS H . 26756 1 340 . 1 1 95 95 CYS C C 13 175.281 0.150 . . . . . . . 622 CYS C . 26756 1 341 . 1 1 95 95 CYS CA C 13 56.909 0.053 . . . . . . . 622 CYS CA . 26756 1 342 . 1 1 95 95 CYS N N 15 118.852 0.021 . . . . . . . 622 CYS N . 26756 1 343 . 1 1 96 96 PHE H H 1 9.042 0.057 . . . . . . . 623 PHE H . 26756 1 344 . 1 1 96 96 PHE C C 13 170.678 0.068 . . . . . . . 623 PHE C . 26756 1 345 . 1 1 96 96 PHE CA C 13 57.046 0.021 . . . . . . . 623 PHE CA . 26756 1 346 . 1 1 96 96 PHE N N 15 115.911 0.032 . . . . . . . 623 PHE N . 26756 1 347 . 1 1 97 97 ALA H H 1 6.779 0.057 . . . . . . . 624 ALA H . 26756 1 348 . 1 1 97 97 ALA C C 13 170.986 0.000 . . . . . . . 624 ALA C . 26756 1 349 . 1 1 97 97 ALA CA C 13 55.392 0.000 . . . . . . . 624 ALA CA . 26756 1 350 . 1 1 97 97 ALA N N 15 121.630 0.028 . . . . . . . 624 ALA N . 26756 1 351 . 1 1 98 98 PRO C C 13 173.187 0.000 . . . . . . . 625 PRO C . 26756 1 352 . 1 1 98 98 PRO CA C 13 61.776 0.000 . . . . . . . 625 PRO CA . 26756 1 353 . 1 1 99 99 ASP H H 1 8.629 0.056 . . . . . . . 626 ASP H . 26756 1 354 . 1 1 99 99 ASP C C 13 172.577 0.087 . . . . . . . 626 ASP C . 26756 1 355 . 1 1 99 99 ASP CA C 13 49.006 0.026 . . . . . . . 626 ASP CA . 26756 1 356 . 1 1 99 99 ASP N N 15 109.800 0.019 . . . . . . . 626 ASP N . 26756 1 357 . 1 1 100 100 LEU H H 1 7.863 0.062 . . . . . . . 627 LEU H . 26756 1 358 . 1 1 100 100 LEU C C 13 168.940 0.034 . . . . . . . 627 LEU C . 26756 1 359 . 1 1 100 100 LEU CA C 13 52.971 0.090 . . . . . . . 627 LEU CA . 26756 1 360 . 1 1 100 100 LEU N N 15 123.240 0.047 . . . . . . . 627 LEU N . 26756 1 361 . 1 1 101 101 ILE H H 1 8.269 0.056 . . . . . . . 628 ILE H . 26756 1 362 . 1 1 101 101 ILE C C 13 174.428 0.119 . . . . . . . 628 ILE C . 26756 1 363 . 1 1 101 101 ILE CA C 13 56.257 0.032 . . . . . . . 628 ILE CA . 26756 1 364 . 1 1 101 101 ILE N N 15 126.652 0.022 . . . . . . . 628 ILE N . 26756 1 365 . 1 1 102 102 ILE H H 1 9.086 0.057 . . . . . . . 629 ILE H . 26756 1 366 . 1 1 102 102 ILE C C 13 170.300 0.077 . . . . . . . 629 ILE C . 26756 1 367 . 1 1 102 102 ILE CA C 13 57.273 0.177 . . . . . . . 629 ILE CA . 26756 1 368 . 1 1 102 102 ILE N N 15 129.261 0.033 . . . . . . . 629 ILE N . 26756 1 369 . 1 1 103 103 ASN H H 1 7.021 0.056 . . . . . . . 630 ASN H . 26756 1 370 . 1 1 103 103 ASN C C 13 172.118 0.077 . . . . . . . 630 ASN C . 26756 1 371 . 1 1 103 103 ASN CA C 13 47.743 0.019 . . . . . . . 630 ASN CA . 26756 1 372 . 1 1 103 103 ASN N N 15 126.522 0.058 . . . . . . . 630 ASN N . 26756 1 373 . 1 1 104 104 GLU H H 1 9.078 0.063 . . . . . . . 631 GLU H . 26756 1 374 . 1 1 104 104 GLU C C 13 175.710 0.000 . . . . . . . 631 GLU C . 26756 1 375 . 1 1 104 104 GLU CA C 13 57.746 0.068 . . . . . . . 631 GLU CA . 26756 1 376 . 1 1 104 104 GLU N N 15 119.817 0.018 . . . . . . . 631 GLU N . 26756 1 377 . 1 1 105 105 GLN H H 1 7.911 0.058 . . . . . . . 632 GLN H . 26756 1 378 . 1 1 105 105 GLN C C 13 177.171 0.074 . . . . . . . 632 GLN C . 26756 1 379 . 1 1 105 105 GLN CA C 13 56.105 0.032 . . . . . . . 632 GLN CA . 26756 1 380 . 1 1 105 105 GLN N N 15 117.530 0.043 . . . . . . . 632 GLN N . 26756 1 381 . 1 1 106 106 ARG H H 1 8.036 0.060 . . . . . . . 633 ARG H . 26756 1 382 . 1 1 106 106 ARG C C 13 174.479 0.024 . . . . . . . 633 ARG C . 26756 1 383 . 1 1 106 106 ARG CA C 13 56.045 0.020 . . . . . . . 633 ARG CA . 26756 1 384 . 1 1 106 106 ARG N N 15 120.416 0.033 . . . . . . . 633 ARG N . 26756 1 385 . 1 1 107 107 MET H H 1 8.038 0.059 . . . . . . . 634 MET H . 26756 1 386 . 1 1 107 107 MET HE1 H 1 1.833 0.000 . . . . . . . 634 MET HE . 26756 1 387 . 1 1 107 107 MET HE2 H 1 1.833 0.000 . . . . . . . 634 MET HE . 26756 1 388 . 1 1 107 107 MET HE3 H 1 1.833 0.000 . . . . . . . 634 MET HE . 26756 1 389 . 1 1 107 107 MET C C 13 172.749 0.041 . . . . . . . 634 MET C . 26756 1 390 . 1 1 107 107 MET CA C 13 54.160 0.024 . . . . . . . 634 MET CA . 26756 1 391 . 1 1 107 107 MET CE C 13 14.896 0.000 . . . . . . . 634 MET CE . 26756 1 392 . 1 1 107 107 MET N N 15 116.918 0.050 . . . . . . . 634 MET N . 26756 1 393 . 1 1 108 108 THR H H 1 7.353 0.056 . . . . . . . 635 THR H . 26756 1 394 . 1 1 108 108 THR C C 13 172.762 0.017 . . . . . . . 635 THR C . 26756 1 395 . 1 1 108 108 THR CA C 13 59.370 0.033 . . . . . . . 635 THR CA . 26756 1 396 . 1 1 108 108 THR N N 15 107.404 0.020 . . . . . . . 635 THR N . 26756 1 397 . 1 1 109 109 LEU H H 1 7.117 0.056 . . . . . . . 636 LEU H . 26756 1 398 . 1 1 109 109 LEU C C 13 172.350 0.000 . . . . . . . 636 LEU C . 26756 1 399 . 1 1 109 109 LEU CA C 13 51.088 0.000 . . . . . . . 636 LEU CA . 26756 1 400 . 1 1 109 109 LEU N N 15 125.379 0.017 . . . . . . . 636 LEU N . 26756 1 401 . 1 1 110 110 PRO C C 13 174.869 0.000 . . . . . . . 637 PRO C . 26756 1 402 . 1 1 110 110 PRO CA C 13 61.613 0.000 . . . . . . . 637 PRO CA . 26756 1 403 . 1 1 111 111 CYS H H 1 9.062 0.065 . . . . . . . 638 CYS H . 26756 1 404 . 1 1 111 111 CYS C C 13 172.843 0.000 . . . . . . . 638 CYS C . 26756 1 405 . 1 1 111 111 CYS CA C 13 59.150 0.009 . . . . . . . 638 CYS CA . 26756 1 406 . 1 1 111 111 CYS N N 15 114.722 0.040 . . . . . . . 638 CYS N . 26756 1 407 . 1 1 112 112 MET H H 1 7.904 0.057 . . . . . . . 639 MET H . 26756 1 408 . 1 1 112 112 MET HE1 H 1 1.602 0.000 . . . . . . . 639 MET HE . 26756 1 409 . 1 1 112 112 MET HE2 H 1 1.602 0.000 . . . . . . . 639 MET HE . 26756 1 410 . 1 1 112 112 MET HE3 H 1 1.602 0.000 . . . . . . . 639 MET HE . 26756 1 411 . 1 1 112 112 MET C C 13 176.571 0.071 . . . . . . . 639 MET C . 26756 1 412 . 1 1 112 112 MET CA C 13 53.466 0.003 . . . . . . . 639 MET CA . 26756 1 413 . 1 1 112 112 MET CE C 13 13.150 0.000 . . . . . . . 639 MET CE . 26756 1 414 . 1 1 112 112 MET N N 15 120.205 0.053 . . . . . . . 639 MET N . 26756 1 415 . 1 1 113 113 TYR H H 1 8.934 0.060 . . . . . . . 640 TYR H . 26756 1 416 . 1 1 113 113 TYR C C 13 173.977 0.033 . . . . . . . 640 TYR C . 26756 1 417 . 1 1 113 113 TYR CA C 13 59.971 0.043 . . . . . . . 640 TYR CA . 26756 1 418 . 1 1 113 113 TYR N N 15 124.743 0.030 . . . . . . . 640 TYR N . 26756 1 419 . 1 1 114 114 ASP H H 1 8.487 0.058 . . . . . . . 641 ASP H . 26756 1 420 . 1 1 114 114 ASP C C 13 174.022 0.032 . . . . . . . 641 ASP C . 26756 1 421 . 1 1 114 114 ASP CA C 13 54.081 0.236 . . . . . . . 641 ASP CA . 26756 1 422 . 1 1 114 114 ASP N N 15 116.956 0.022 . . . . . . . 641 ASP N . 26756 1 423 . 1 1 115 115 GLN H H 1 6.583 0.060 . . . . . . . 642 GLN H . 26756 1 424 . 1 1 115 115 GLN C C 13 173.983 0.071 . . . . . . . 642 GLN C . 26756 1 425 . 1 1 115 115 GLN CA C 13 55.168 0.135 . . . . . . . 642 GLN CA . 26756 1 426 . 1 1 115 115 GLN N N 15 112.771 0.034 . . . . . . . 642 GLN N . 26756 1 427 . 1 1 116 116 CYS H H 1 8.037 0.057 . . . . . . . 643 CYS H . 26756 1 428 . 1 1 116 116 CYS C C 13 175.060 0.063 . . . . . . . 643 CYS C . 26756 1 429 . 1 1 116 116 CYS CA C 13 59.367 0.003 . . . . . . . 643 CYS CA . 26756 1 430 . 1 1 116 116 CYS N N 15 113.726 0.015 . . . . . . . 643 CYS N . 26756 1 431 . 1 1 117 117 LYS H H 1 8.605 0.059 . . . . . . . 644 LYS H . 26756 1 432 . 1 1 117 117 LYS C C 13 174.456 0.044 . . . . . . . 644 LYS C . 26756 1 433 . 1 1 117 117 LYS CA C 13 56.451 0.134 . . . . . . . 644 LYS CA . 26756 1 434 . 1 1 117 117 LYS N N 15 121.500 0.015 . . . . . . . 644 LYS N . 26756 1 435 . 1 1 118 118 HIS H H 1 6.617 0.062 . . . . . . . 645 HIS H . 26756 1 436 . 1 1 118 118 HIS C C 13 173.917 0.000 . . . . . . . 645 HIS C . 26756 1 437 . 1 1 118 118 HIS CA C 13 55.328 0.105 . . . . . . . 645 HIS CA . 26756 1 438 . 1 1 118 118 HIS N N 15 118.024 0.021 . . . . . . . 645 HIS N . 26756 1 439 . 1 1 119 119 MET H H 1 7.000 0.051 . . . . . . . 646 MET H . 26756 1 440 . 1 1 119 119 MET HE1 H 1 2.003 0.000 . . . . . . . 646 MET HE . 26756 1 441 . 1 1 119 119 MET HE2 H 1 2.003 0.000 . . . . . . . 646 MET HE . 26756 1 442 . 1 1 119 119 MET HE3 H 1 2.003 0.000 . . . . . . . 646 MET HE . 26756 1 443 . 1 1 119 119 MET C C 13 176.539 0.071 . . . . . . . 646 MET C . 26756 1 444 . 1 1 119 119 MET CA C 13 55.410 0.000 . . . . . . . 646 MET CA . 26756 1 445 . 1 1 119 119 MET CE C 13 15.868 0.000 . . . . . . . 646 MET CE . 26756 1 446 . 1 1 119 119 MET N N 15 115.164 0.052 . . . . . . . 646 MET N . 26756 1 447 . 1 1 120 120 LEU H H 1 8.218 0.067 . . . . . . . 647 LEU H . 26756 1 448 . 1 1 120 120 LEU C C 13 175.971 0.101 . . . . . . . 647 LEU C . 26756 1 449 . 1 1 120 120 LEU CA C 13 53.648 0.111 . . . . . . . 647 LEU CA . 26756 1 450 . 1 1 120 120 LEU N N 15 120.712 0.017 . . . . . . . 647 LEU N . 26756 1 451 . 1 1 121 121 TYR H H 1 7.174 0.056 . . . . . . . 648 TYR H . 26756 1 452 . 1 1 121 121 TYR C C 13 173.523 0.083 . . . . . . . 648 TYR C . 26756 1 453 . 1 1 121 121 TYR CA C 13 57.923 0.042 . . . . . . . 648 TYR CA . 26756 1 454 . 1 1 121 121 TYR N N 15 119.275 0.022 . . . . . . . 648 TYR N . 26756 1 455 . 1 1 122 122 VAL H H 1 7.004 0.057 . . . . . . . 649 VAL H . 26756 1 456 . 1 1 122 122 VAL C C 13 174.868 0.037 . . . . . . . 649 VAL C . 26756 1 457 . 1 1 122 122 VAL CA C 13 63.714 0.001 . . . . . . . 649 VAL CA . 26756 1 458 . 1 1 122 122 VAL N N 15 116.420 0.047 . . . . . . . 649 VAL N . 26756 1 459 . 1 1 123 123 SER H H 1 7.210 0.055 . . . . . . . 650 SER H . 26756 1 460 . 1 1 123 123 SER C C 13 173.954 0.000 . . . . . . . 650 SER C . 26756 1 461 . 1 1 123 123 SER CA C 13 58.069 0.143 . . . . . . . 650 SER CA . 26756 1 462 . 1 1 123 123 SER N N 15 111.000 0.020 . . . . . . . 650 SER N . 26756 1 463 . 1 1 124 124 SER H H 1 8.358 0.060 . . . . . . . 651 SER H . 26756 1 464 . 1 1 124 124 SER C C 13 175.234 0.224 . . . . . . . 651 SER C . 26756 1 465 . 1 1 124 124 SER CA C 13 58.372 0.047 . . . . . . . 651 SER CA . 26756 1 466 . 1 1 124 124 SER N N 15 116.402 0.015 . . . . . . . 651 SER N . 26756 1 467 . 1 1 125 125 GLU H H 1 7.946 0.058 . . . . . . . 652 GLU H . 26756 1 468 . 1 1 125 125 GLU C C 13 175.921 0.028 . . . . . . . 652 GLU C . 26756 1 469 . 1 1 125 125 GLU CA C 13 55.068 0.008 . . . . . . . 652 GLU CA . 26756 1 470 . 1 1 125 125 GLU N N 15 123.697 0.033 . . . . . . . 652 GLU N . 26756 1 471 . 1 1 126 126 LEU H H 1 7.668 0.055 . . . . . . . 653 LEU H . 26756 1 472 . 1 1 126 126 LEU C C 13 175.267 0.036 . . . . . . . 653 LEU C . 26756 1 473 . 1 1 126 126 LEU CA C 13 55.015 0.071 . . . . . . . 653 LEU CA . 26756 1 474 . 1 1 126 126 LEU N N 15 119.677 0.046 . . . . . . . 653 LEU N . 26756 1 475 . 1 1 127 127 HIS H H 1 7.491 0.053 . . . . . . . 654 HIS H . 26756 1 476 . 1 1 127 127 HIS C C 13 176.396 0.001 . . . . . . . 654 HIS C . 26756 1 477 . 1 1 127 127 HIS CA C 13 56.575 0.079 . . . . . . . 654 HIS CA . 26756 1 478 . 1 1 127 127 HIS N N 15 115.763 0.045 . . . . . . . 654 HIS N . 26756 1 479 . 1 1 128 128 ARG H H 1 8.686 0.057 . . . . . . . 655 ARG H . 26756 1 480 . 1 1 128 128 ARG C C 13 176.059 0.131 . . . . . . . 655 ARG C . 26756 1 481 . 1 1 128 128 ARG CA C 13 56.538 0.043 . . . . . . . 655 ARG CA . 26756 1 482 . 1 1 128 128 ARG N N 15 123.874 0.042 . . . . . . . 655 ARG N . 26756 1 483 . 1 1 129 129 LEU H H 1 7.828 0.055 . . . . . . . 656 LEU H . 26756 1 484 . 1 1 129 129 LEU C C 13 173.546 0.104 . . . . . . . 656 LEU C . 26756 1 485 . 1 1 129 129 LEU CA C 13 51.471 0.002 . . . . . . . 656 LEU CA . 26756 1 486 . 1 1 129 129 LEU N N 15 114.851 0.028 . . . . . . . 656 LEU N . 26756 1 487 . 1 1 130 130 GLN H H 1 7.918 0.062 . . . . . . . 657 GLN H . 26756 1 488 . 1 1 130 130 GLN C C 13 173.656 0.140 . . . . . . . 657 GLN C . 26756 1 489 . 1 1 130 130 GLN CA C 13 52.555 0.186 . . . . . . . 657 GLN CA . 26756 1 490 . 1 1 130 130 GLN N N 15 121.070 0.051 . . . . . . . 657 GLN N . 26756 1 491 . 1 1 131 131 VAL H H 1 7.075 0.056 . . . . . . . 658 VAL H . 26756 1 492 . 1 1 131 131 VAL C C 13 173.684 0.112 . . . . . . . 658 VAL C . 26756 1 493 . 1 1 131 131 VAL CA C 13 61.240 0.026 . . . . . . . 658 VAL CA . 26756 1 494 . 1 1 131 131 VAL N N 15 119.871 0.018 . . . . . . . 658 VAL N . 26756 1 495 . 1 1 132 132 SER H H 1 9.559 0.061 . . . . . . . 659 SER H . 26756 1 496 . 1 1 132 132 SER C C 13 172.311 0.060 . . . . . . . 659 SER C . 26756 1 497 . 1 1 132 132 SER CA C 13 53.974 0.016 . . . . . . . 659 SER CA . 26756 1 498 . 1 1 132 132 SER N N 15 125.747 0.041 . . . . . . . 659 SER N . 26756 1 499 . 1 1 133 133 TYR H H 1 9.410 0.061 . . . . . . . 660 TYR H . 26756 1 500 . 1 1 133 133 TYR C C 13 174.407 0.158 . . . . . . . 660 TYR C . 26756 1 501 . 1 1 133 133 TYR CA C 13 56.864 0.098 . . . . . . . 660 TYR CA . 26756 1 502 . 1 1 133 133 TYR N N 15 122.810 0.027 . . . . . . . 660 TYR N . 26756 1 503 . 1 1 134 134 GLU H H 1 9.041 0.064 . . . . . . . 661 GLU H . 26756 1 504 . 1 1 134 134 GLU C C 13 176.490 0.025 . . . . . . . 661 GLU C . 26756 1 505 . 1 1 134 134 GLU CA C 13 57.889 0.062 . . . . . . . 661 GLU CA . 26756 1 506 . 1 1 134 134 GLU N N 15 116.222 0.025 . . . . . . . 661 GLU N . 26756 1 507 . 1 1 135 135 GLU H H 1 7.532 0.056 . . . . . . . 662 GLU H . 26756 1 508 . 1 1 135 135 GLU C C 13 175.532 0.151 . . . . . . . 662 GLU C . 26756 1 509 . 1 1 135 135 GLU CA C 13 56.698 0.029 . . . . . . . 662 GLU CA . 26756 1 510 . 1 1 135 135 GLU N N 15 117.657 0.036 . . . . . . . 662 GLU N . 26756 1 511 . 1 1 136 136 TYR H H 1 8.605 0.060 . . . . . . . 663 TYR H . 26756 1 512 . 1 1 136 136 TYR C C 13 173.846 0.088 . . . . . . . 663 TYR C . 26756 1 513 . 1 1 136 136 TYR CA C 13 57.867 0.094 . . . . . . . 663 TYR CA . 26756 1 514 . 1 1 136 136 TYR N N 15 121.237 0.021 . . . . . . . 663 TYR N . 26756 1 515 . 1 1 137 137 LEU H H 1 8.436 0.061 . . . . . . . 664 LEU H . 26756 1 516 . 1 1 137 137 LEU C C 13 179.105 0.039 . . . . . . . 664 LEU C . 26756 1 517 . 1 1 137 137 LEU CA C 13 54.002 0.045 . . . . . . . 664 LEU CA . 26756 1 518 . 1 1 137 137 LEU N N 15 119.615 0.036 . . . . . . . 664 LEU N . 26756 1 519 . 1 1 138 138 CYS H H 1 7.383 0.063 . . . . . . . 665 CYS H . 26756 1 520 . 1 1 138 138 CYS C C 13 173.906 0.000 . . . . . . . 665 CYS C . 26756 1 521 . 1 1 138 138 CYS CA C 13 61.044 0.057 . . . . . . . 665 CYS CA . 26756 1 522 . 1 1 138 138 CYS N N 15 117.956 0.026 . . . . . . . 665 CYS N . 26756 1 523 . 1 1 139 139 MET H H 1 8.731 0.071 . . . . . . . 666 MET H . 26756 1 524 . 1 1 139 139 MET HE1 H 1 2.047 0.000 . . . . . . . 666 MET HE . 26756 1 525 . 1 1 139 139 MET HE2 H 1 2.047 0.000 . . . . . . . 666 MET HE . 26756 1 526 . 1 1 139 139 MET HE3 H 1 2.047 0.000 . . . . . . . 666 MET HE . 26756 1 527 . 1 1 139 139 MET C C 13 173.541 0.005 . . . . . . . 666 MET C . 26756 1 528 . 1 1 139 139 MET CA C 13 56.889 0.010 . . . . . . . 666 MET CA . 26756 1 529 . 1 1 139 139 MET CE C 13 15.083 0.000 . . . . . . . 666 MET CE . 26756 1 530 . 1 1 139 139 MET N N 15 119.879 0.043 . . . . . . . 666 MET N . 26756 1 531 . 1 1 140 140 LYS H H 1 8.824 0.059 . . . . . . . 667 LYS H . 26756 1 532 . 1 1 140 140 LYS C C 13 173.319 0.122 . . . . . . . 667 LYS C . 26756 1 533 . 1 1 140 140 LYS CA C 13 57.539 0.050 . . . . . . . 667 LYS CA . 26756 1 534 . 1 1 140 140 LYS N N 15 119.036 0.051 . . . . . . . 667 LYS N . 26756 1 535 . 1 1 141 141 THR H H 1 7.697 0.065 . . . . . . . 668 THR H . 26756 1 536 . 1 1 141 141 THR C C 13 173.296 0.169 . . . . . . . 668 THR C . 26756 1 537 . 1 1 141 141 THR CA C 13 61.284 0.241 . . . . . . . 668 THR CA . 26756 1 538 . 1 1 141 141 THR N N 15 108.317 0.055 . . . . . . . 668 THR N . 26756 1 539 . 1 1 142 142 LEU H H 1 7.402 0.057 . . . . . . . 669 LEU H . 26756 1 540 . 1 1 142 142 LEU C C 13 177.999 0.089 . . . . . . . 669 LEU C . 26756 1 541 . 1 1 142 142 LEU CA C 13 54.665 0.068 . . . . . . . 669 LEU CA . 26756 1 542 . 1 1 142 142 LEU N N 15 118.504 0.048 . . . . . . . 669 LEU N . 26756 1 543 . 1 1 143 143 LEU H H 1 7.699 0.057 . . . . . . . 670 LEU H . 26756 1 544 . 1 1 143 143 LEU C C 13 175.887 0.081 . . . . . . . 670 LEU C . 26756 1 545 . 1 1 143 143 LEU CA C 13 54.453 0.020 . . . . . . . 670 LEU CA . 26756 1 546 . 1 1 143 143 LEU N N 15 122.045 0.029 . . . . . . . 670 LEU N . 26756 1 547 . 1 1 144 144 LEU H H 1 7.123 0.056 . . . . . . . 671 LEU H . 26756 1 548 . 1 1 144 144 LEU C C 13 172.880 0.022 . . . . . . . 671 LEU C . 26756 1 549 . 1 1 144 144 LEU CA C 13 53.721 0.008 . . . . . . . 671 LEU CA . 26756 1 550 . 1 1 144 144 LEU N N 15 121.886 0.037 . . . . . . . 671 LEU N . 26756 1 551 . 1 1 145 145 LEU H H 1 6.916 0.057 . . . . . . . 672 LEU H . 26756 1 552 . 1 1 145 145 LEU C C 13 174.029 0.030 . . . . . . . 672 LEU C . 26756 1 553 . 1 1 145 145 LEU CA C 13 49.126 0.072 . . . . . . . 672 LEU CA . 26756 1 554 . 1 1 145 145 LEU N N 15 115.409 0.051 . . . . . . . 672 LEU N . 26756 1 555 . 1 1 146 146 SER H H 1 6.842 0.064 . . . . . . . 673 SER H . 26756 1 556 . 1 1 146 146 SER CA C 13 57.397 0.000 . . . . . . . 673 SER CA . 26756 1 557 . 1 1 146 146 SER N N 15 110.993 0.022 . . . . . . . 673 SER N . 26756 1 558 . 1 1 147 147 SER C C 13 169.584 0.000 . . . . . . . 674 SER C . 26756 1 559 . 1 1 147 147 SER CA C 13 55.347 0.000 . . . . . . . 674 SER CA . 26756 1 560 . 1 1 148 148 VAL H H 1 8.320 0.057 . . . . . . . 675 VAL H . 26756 1 561 . 1 1 148 148 VAL C C 13 169.304 0.000 . . . . . . . 675 VAL C . 26756 1 562 . 1 1 148 148 VAL CA C 13 54.338 0.000 . . . . . . . 675 VAL CA . 26756 1 563 . 1 1 148 148 VAL N N 15 114.350 0.014 . . . . . . . 675 VAL N . 26756 1 564 . 1 1 149 149 PRO C C 13 175.288 0.000 . . . . . . . 676 PRO C . 26756 1 565 . 1 1 149 149 PRO CA C 13 64.134 0.000 . . . . . . . 676 PRO CA . 26756 1 566 . 1 1 150 150 LYS H H 1 8.310 0.064 . . . . . . . 677 LYS H . 26756 1 567 . 1 1 150 150 LYS C C 13 174.683 0.000 . . . . . . . 677 LYS C . 26756 1 568 . 1 1 150 150 LYS CA C 13 57.029 0.008 . . . . . . . 677 LYS CA . 26756 1 569 . 1 1 150 150 LYS N N 15 119.418 0.036 . . . . . . . 677 LYS N . 26756 1 570 . 1 1 151 151 ASP H H 1 8.324 0.064 . . . . . . . 678 ASP H . 26756 1 571 . 1 1 151 151 ASP C C 13 173.473 0.000 . . . . . . . 678 ASP C . 26756 1 572 . 1 1 151 151 ASP CA C 13 50.807 0.056 . . . . . . . 678 ASP CA . 26756 1 573 . 1 1 151 151 ASP N N 15 114.864 0.028 . . . . . . . 678 ASP N . 26756 1 574 . 1 1 152 152 GLY H H 1 7.498 0.057 . . . . . . . 679 GLY H . 26756 1 575 . 1 1 152 152 GLY C C 13 169.846 0.037 . . . . . . . 679 GLY C . 26756 1 576 . 1 1 152 152 GLY CA C 13 41.299 0.077 . . . . . . . 679 GLY CA . 26756 1 577 . 1 1 152 152 GLY N N 15 107.393 0.030 . . . . . . . 679 GLY N . 26756 1 578 . 1 1 153 153 LEU H H 1 7.941 0.059 . . . . . . . 680 LEU H . 26756 1 579 . 1 1 153 153 LEU C C 13 174.723 0.048 . . . . . . . 680 LEU C . 26756 1 580 . 1 1 153 153 LEU CA C 13 49.981 0.015 . . . . . . . 680 LEU CA . 26756 1 581 . 1 1 153 153 LEU N N 15 119.620 0.036 . . . . . . . 680 LEU N . 26756 1 582 . 1 1 154 154 LYS H H 1 10.733 0.066 . . . . . . . 681 LYS H . 26756 1 583 . 1 1 154 154 LYS C C 13 177.753 0.000 . . . . . . . 681 LYS C . 26756 1 584 . 1 1 154 154 LYS CA C 13 56.782 0.045 . . . . . . . 681 LYS CA . 26756 1 585 . 1 1 154 154 LYS N N 15 126.163 0.019 . . . . . . . 681 LYS N . 26756 1 586 . 1 1 155 155 SER H H 1 10.751 0.068 . . . . . . . 682 SER H . 26756 1 587 . 1 1 155 155 SER C C 13 172.742 0.000 . . . . . . . 682 SER C . 26756 1 588 . 1 1 155 155 SER CA C 13 52.134 0.026 . . . . . . . 682 SER CA . 26756 1 589 . 1 1 155 155 SER N N 15 121.887 0.016 . . . . . . . 682 SER N . 26756 1 590 . 1 1 156 156 GLN H H 1 6.916 0.050 . . . . . . . 683 GLN H . 26756 1 591 . 1 1 156 156 GLN C C 13 173.879 0.097 . . . . . . . 683 GLN C . 26756 1 592 . 1 1 156 156 GLN CA C 13 56.038 0.034 . . . . . . . 683 GLN CA . 26756 1 593 . 1 1 156 156 GLN N N 15 120.507 0.026 . . . . . . . 683 GLN N . 26756 1 594 . 1 1 157 157 GLU H H 1 8.679 0.059 . . . . . . . 684 GLU H . 26756 1 595 . 1 1 157 157 GLU C C 13 177.082 0.078 . . . . . . . 684 GLU C . 26756 1 596 . 1 1 157 157 GLU CA C 13 56.932 0.030 . . . . . . . 684 GLU CA . 26756 1 597 . 1 1 157 157 GLU N N 15 117.434 0.013 . . . . . . . 684 GLU N . 26756 1 598 . 1 1 158 158 LEU H H 1 7.916 0.058 . . . . . . . 685 LEU H . 26756 1 599 . 1 1 158 158 LEU C C 13 175.685 0.039 . . . . . . . 685 LEU C . 26756 1 600 . 1 1 158 158 LEU CA C 13 54.265 0.029 . . . . . . . 685 LEU CA . 26756 1 601 . 1 1 158 158 LEU N N 15 121.650 0.026 . . . . . . . 685 LEU N . 26756 1 602 . 1 1 159 159 PHE H H 1 8.323 0.059 . . . . . . . 686 PHE H . 26756 1 603 . 1 1 159 159 PHE C C 13 173.760 0.085 . . . . . . . 686 PHE C . 26756 1 604 . 1 1 159 159 PHE CA C 13 59.251 0.110 . . . . . . . 686 PHE CA . 26756 1 605 . 1 1 159 159 PHE N N 15 120.491 0.053 . . . . . . . 686 PHE N . 26756 1 606 . 1 1 160 160 ASP H H 1 8.749 0.055 . . . . . . . 687 ASP H . 26756 1 607 . 1 1 160 160 ASP C C 13 176.746 0.024 . . . . . . . 687 ASP C . 26756 1 608 . 1 1 160 160 ASP CA C 13 54.855 0.200 . . . . . . . 687 ASP CA . 26756 1 609 . 1 1 160 160 ASP N N 15 120.185 0.044 . . . . . . . 687 ASP N . 26756 1 610 . 1 1 161 161 GLU H H 1 7.598 0.052 . . . . . . . 688 GLU H . 26756 1 611 . 1 1 161 161 GLU C C 13 177.552 0.037 . . . . . . . 688 GLU C . 26756 1 612 . 1 1 161 161 GLU CA C 13 56.035 0.150 . . . . . . . 688 GLU CA . 26756 1 613 . 1 1 161 161 GLU N N 15 121.392 0.019 . . . . . . . 688 GLU N . 26756 1 614 . 1 1 162 162 ILE H H 1 8.711 0.061 . . . . . . . 689 ILE H . 26756 1 615 . 1 1 162 162 ILE C C 13 174.870 0.000 . . . . . . . 689 ILE C . 26756 1 616 . 1 1 162 162 ILE CA C 13 62.980 0.040 . . . . . . . 689 ILE CA . 26756 1 617 . 1 1 162 162 ILE N N 15 124.301 0.057 . . . . . . . 689 ILE N . 26756 1 618 . 1 1 163 163 ARG H H 1 8.776 0.058 . . . . . . . 690 ARG H . 26756 1 619 . 1 1 163 163 ARG C C 13 175.553 0.106 . . . . . . . 690 ARG C . 26756 1 620 . 1 1 163 163 ARG CA C 13 57.742 0.035 . . . . . . . 690 ARG CA . 26756 1 621 . 1 1 163 163 ARG N N 15 120.939 0.062 . . . . . . . 690 ARG N . 26756 1 622 . 1 1 164 164 MET H H 1 7.903 0.055 . . . . . . . 691 MET H . 26756 1 623 . 1 1 164 164 MET HE1 H 1 1.956 0.000 . . . . . . . 691 MET HE . 26756 1 624 . 1 1 164 164 MET HE2 H 1 1.956 0.000 . . . . . . . 691 MET HE . 26756 1 625 . 1 1 164 164 MET HE3 H 1 1.956 0.000 . . . . . . . 691 MET HE . 26756 1 626 . 1 1 164 164 MET C C 13 175.661 0.013 . . . . . . . 691 MET C . 26756 1 627 . 1 1 164 164 MET CA C 13 53.930 0.079 . . . . . . . 691 MET CA . 26756 1 628 . 1 1 164 164 MET CE C 13 13.870 0.000 . . . . . . . 691 MET CE . 26756 1 629 . 1 1 164 164 MET N N 15 116.442 0.042 . . . . . . . 691 MET N . 26756 1 630 . 1 1 165 165 THR H H 1 8.010 0.063 . . . . . . . 692 THR H . 26756 1 631 . 1 1 165 165 THR C C 13 174.284 0.000 . . . . . . . 692 THR C . 26756 1 632 . 1 1 165 165 THR CA C 13 64.912 0.121 . . . . . . . 692 THR CA . 26756 1 633 . 1 1 165 165 THR N N 15 118.031 0.042 . . . . . . . 692 THR N . 26756 1 634 . 1 1 166 166 TYR H H 1 7.660 0.053 . . . . . . . 693 TYR H . 26756 1 635 . 1 1 166 166 TYR C C 13 175.036 0.054 . . . . . . . 693 TYR C . 26756 1 636 . 1 1 166 166 TYR CA C 13 60.880 0.055 . . . . . . . 693 TYR CA . 26756 1 637 . 1 1 166 166 TYR N N 15 120.341 0.035 . . . . . . . 693 TYR N . 26756 1 638 . 1 1 167 167 ILE H H 1 8.472 0.057 . . . . . . . 694 ILE H . 26756 1 639 . 1 1 167 167 ILE C C 13 175.387 0.015 . . . . . . . 694 ILE C . 26756 1 640 . 1 1 167 167 ILE CA C 13 64.058 0.078 . . . . . . . 694 ILE CA . 26756 1 641 . 1 1 167 167 ILE N N 15 125.879 0.014 . . . . . . . 694 ILE N . 26756 1 642 . 1 1 168 168 LYS H H 1 7.627 0.057 . . . . . . . 695 LYS H . 26756 1 643 . 1 1 168 168 LYS C C 13 176.103 0.241 . . . . . . . 695 LYS C . 26756 1 644 . 1 1 168 168 LYS CA C 13 55.320 0.144 . . . . . . . 695 LYS CA . 26756 1 645 . 1 1 168 168 LYS N N 15 120.840 0.022 . . . . . . . 695 LYS N . 26756 1 646 . 1 1 169 169 GLU H H 1 8.703 0.078 . . . . . . . 696 GLU H . 26756 1 647 . 1 1 169 169 GLU N N 15 122.602 0.029 . . . . . . . 696 GLU N . 26756 1 648 . 1 1 171 171 GLY C C 13 171.961 0.000 . . . . . . . 698 GLY C . 26756 1 649 . 1 1 171 171 GLY CA C 13 44.746 0.000 . . . . . . . 698 GLY CA . 26756 1 650 . 1 1 172 172 LYS H H 1 7.999 0.063 . . . . . . . 699 LYS H . 26756 1 651 . 1 1 172 172 LYS C C 13 176.314 0.000 . . . . . . . 699 LYS C . 26756 1 652 . 1 1 172 172 LYS CA C 13 56.502 0.011 . . . . . . . 699 LYS CA . 26756 1 653 . 1 1 172 172 LYS N N 15 121.412 0.025 . . . . . . . 699 LYS N . 26756 1 654 . 1 1 173 173 ALA H H 1 8.053 0.056 . . . . . . . 700 ALA H . 26756 1 655 . 1 1 173 173 ALA C C 13 177.362 0.006 . . . . . . . 700 ALA C . 26756 1 656 . 1 1 173 173 ALA CA C 13 51.433 0.057 . . . . . . . 700 ALA CA . 26756 1 657 . 1 1 173 173 ALA N N 15 123.124 0.013 . . . . . . . 700 ALA N . 26756 1 658 . 1 1 174 174 ILE H H 1 7.994 0.065 . . . . . . . 701 ILE H . 26756 1 659 . 1 1 174 174 ILE C C 13 176.150 0.000 . . . . . . . 701 ILE C . 26756 1 660 . 1 1 174 174 ILE CA C 13 61.460 0.132 . . . . . . . 701 ILE CA . 26756 1 661 . 1 1 174 174 ILE N N 15 120.225 0.013 . . . . . . . 701 ILE N . 26756 1 662 . 1 1 175 175 VAL H H 1 7.857 0.059 . . . . . . . 702 VAL H . 26756 1 663 . 1 1 175 175 VAL CA C 13 61.704 0.000 . . . . . . . 702 VAL CA . 26756 1 664 . 1 1 175 175 VAL N N 15 119.095 0.009 . . . . . . . 702 VAL N . 26756 1 665 . 1 1 176 176 LYS C C 13 174.764 0.000 . . . . . . . 703 LYS C . 26756 1 666 . 1 1 176 176 LYS CA C 13 55.165 0.000 . . . . . . . 703 LYS CA . 26756 1 667 . 1 1 177 177 ARG H H 1 7.528 0.053 . . . . . . . 704 ARG H . 26756 1 668 . 1 1 177 177 ARG C C 13 174.057 0.000 . . . . . . . 704 ARG C . 26756 1 669 . 1 1 177 177 ARG CA C 13 54.226 0.000 . . . . . . . 704 ARG CA . 26756 1 670 . 1 1 177 177 ARG N N 15 118.086 0.016 . . . . . . . 704 ARG N . 26756 1 671 . 1 1 178 178 GLU C C 13 174.095 0.000 . . . . . . . 705 GLU C . 26756 1 672 . 1 1 178 178 GLU CA C 13 53.988 0.000 . . . . . . . 705 GLU CA . 26756 1 673 . 1 1 179 179 GLY H H 1 8.420 0.063 . . . . . . . 706 GLY H . 26756 1 674 . 1 1 179 179 GLY C C 13 173.681 0.000 . . . . . . . 706 GLY C . 26756 1 675 . 1 1 179 179 GLY CA C 13 41.648 0.202 . . . . . . . 706 GLY CA . 26756 1 676 . 1 1 179 179 GLY N N 15 110.083 0.016 . . . . . . . 706 GLY N . 26756 1 677 . 1 1 180 180 ASN H H 1 8.141 0.072 . . . . . . . 707 ASN H . 26756 1 678 . 1 1 180 180 ASN CA C 13 50.938 0.000 . . . . . . . 707 ASN CA . 26756 1 679 . 1 1 180 180 ASN N N 15 115.582 0.020 . . . . . . . 707 ASN N . 26756 1 680 . 1 1 184 184 ASN C C 13 173.292 0.000 . . . . . . . 711 ASN C . 26756 1 681 . 1 1 184 184 ASN CA C 13 49.294 0.000 . . . . . . . 711 ASN CA . 26756 1 682 . 1 1 185 185 TRP H H 1 8.411 0.067 . . . . . . . 712 TRP H . 26756 1 683 . 1 1 185 185 TRP HE1 H 1 9.545 0.000 . . . . . . . 712 TRP HE1 . 26756 1 684 . 1 1 185 185 TRP C C 13 176.542 0.000 . . . . . . . 712 TRP C . 26756 1 685 . 1 1 185 185 TRP CA C 13 51.608 0.000 . . . . . . . 712 TRP CA . 26756 1 686 . 1 1 185 185 TRP N N 15 126.289 0.053 . . . . . . . 712 TRP N . 26756 1 687 . 1 1 185 185 TRP NE1 N 15 128.206 0.000 . . . . . . . 712 TRP NE1 . 26756 1 688 . 1 1 186 186 GLN H H 1 8.607 0.059 . . . . . . . 713 GLN H . 26756 1 689 . 1 1 186 186 GLN C C 13 174.969 0.174 . . . . . . . 713 GLN C . 26756 1 690 . 1 1 186 186 GLN CA C 13 59.394 0.016 . . . . . . . 713 GLN CA . 26756 1 691 . 1 1 186 186 GLN N N 15 121.887 0.015 . . . . . . . 713 GLN N . 26756 1 692 . 1 1 187 187 ARG H H 1 8.093 0.050 . . . . . . . 714 ARG H . 26756 1 693 . 1 1 187 187 ARG C C 13 174.446 0.000 . . . . . . . 714 ARG C . 26756 1 694 . 1 1 187 187 ARG CA C 13 56.177 0.157 . . . . . . . 714 ARG CA . 26756 1 695 . 1 1 187 187 ARG N N 15 122.887 0.103 . . . . . . . 714 ARG N . 26756 1 696 . 1 1 188 188 PHE H H 1 8.438 0.054 . . . . . . . 715 PHE H . 26756 1 697 . 1 1 188 188 PHE C C 13 176.055 0.077 . . . . . . . 715 PHE C . 26756 1 698 . 1 1 188 188 PHE CA C 13 59.311 0.005 . . . . . . . 715 PHE CA . 26756 1 699 . 1 1 188 188 PHE N N 15 120.823 0.016 . . . . . . . 715 PHE N . 26756 1 700 . 1 1 189 189 TYR H H 1 8.958 0.058 . . . . . . . 716 TYR H . 26756 1 701 . 1 1 189 189 TYR C C 13 173.567 0.108 . . . . . . . 716 TYR C . 26756 1 702 . 1 1 189 189 TYR CA C 13 59.856 0.132 . . . . . . . 716 TYR CA . 26756 1 703 . 1 1 189 189 TYR N N 15 123.216 0.038 . . . . . . . 716 TYR N . 26756 1 704 . 1 1 190 190 GLN H H 1 8.395 0.061 . . . . . . . 717 GLN H . 26756 1 705 . 1 1 190 190 GLN C C 13 176.060 0.000 . . . . . . . 717 GLN C . 26756 1 706 . 1 1 190 190 GLN CA C 13 56.340 0.039 . . . . . . . 717 GLN CA . 26756 1 707 . 1 1 190 190 GLN N N 15 117.174 0.022 . . . . . . . 717 GLN N . 26756 1 708 . 1 1 191 191 LEU H H 1 8.261 0.058 . . . . . . . 718 LEU H . 26756 1 709 . 1 1 191 191 LEU C C 13 175.952 0.116 . . . . . . . 718 LEU C . 26756 1 710 . 1 1 191 191 LEU CA C 13 54.928 0.092 . . . . . . . 718 LEU CA . 26756 1 711 . 1 1 191 191 LEU N N 15 122.637 0.053 . . . . . . . 718 LEU N . 26756 1 712 . 1 1 192 192 THR H H 1 8.188 0.068 . . . . . . . 719 THR H . 26756 1 713 . 1 1 192 192 THR C C 13 174.576 0.000 . . . . . . . 719 THR C . 26756 1 714 . 1 1 192 192 THR CA C 13 62.426 0.162 . . . . . . . 719 THR CA . 26756 1 715 . 1 1 192 192 THR N N 15 105.041 0.027 . . . . . . . 719 THR N . 26756 1 716 . 1 1 193 193 LYS H H 1 8.004 0.060 . . . . . . . 720 LYS H . 26756 1 717 . 1 1 193 193 LYS C C 13 176.790 0.103 . . . . . . . 720 LYS C . 26756 1 718 . 1 1 193 193 LYS CA C 13 55.934 0.094 . . . . . . . 720 LYS CA . 26756 1 719 . 1 1 193 193 LYS N N 15 124.284 0.062 . . . . . . . 720 LYS N . 26756 1 720 . 1 1 194 194 LEU H H 1 7.351 0.057 . . . . . . . 721 LEU H . 26756 1 721 . 1 1 194 194 LEU C C 13 176.892 0.035 . . . . . . . 721 LEU C . 26756 1 722 . 1 1 194 194 LEU CA C 13 54.855 0.001 . . . . . . . 721 LEU CA . 26756 1 723 . 1 1 194 194 LEU N N 15 122.538 0.031 . . . . . . . 721 LEU N . 26756 1 724 . 1 1 195 195 LEU H H 1 8.286 0.058 . . . . . . . 722 LEU H . 26756 1 725 . 1 1 195 195 LEU C C 13 173.918 0.005 . . . . . . . 722 LEU C . 26756 1 726 . 1 1 195 195 LEU CA C 13 62.611 0.045 . . . . . . . 722 LEU CA . 26756 1 727 . 1 1 195 195 LEU N N 15 118.451 0.018 . . . . . . . 722 LEU N . 26756 1 728 . 1 1 196 196 ASP H H 1 7.657 0.057 . . . . . . . 723 ASP H . 26756 1 729 . 1 1 196 196 ASP C C 13 174.253 0.000 . . . . . . . 723 ASP C . 26756 1 730 . 1 1 196 196 ASP CA C 13 58.228 0.086 . . . . . . . 723 ASP CA . 26756 1 731 . 1 1 196 196 ASP N N 15 118.474 0.031 . . . . . . . 723 ASP N . 26756 1 732 . 1 1 197 197 SER H H 1 7.379 0.064 . . . . . . . 724 SER H . 26756 1 733 . 1 1 197 197 SER C C 13 173.264 0.014 . . . . . . . 724 SER C . 26756 1 734 . 1 1 197 197 SER CA C 13 58.846 0.178 . . . . . . . 724 SER CA . 26756 1 735 . 1 1 197 197 SER N N 15 124.072 0.027 . . . . . . . 724 SER N . 26756 1 736 . 1 1 198 198 MET H H 1 8.043 0.059 . . . . . . . 725 MET H . 26756 1 737 . 1 1 198 198 MET HE1 H 1 1.966 0.000 . . . . . . . 725 MET HE . 26756 1 738 . 1 1 198 198 MET HE2 H 1 1.966 0.000 . . . . . . . 725 MET HE . 26756 1 739 . 1 1 198 198 MET HE3 H 1 1.966 0.000 . . . . . . . 725 MET HE . 26756 1 740 . 1 1 198 198 MET C C 13 175.683 0.056 . . . . . . . 725 MET C . 26756 1 741 . 1 1 198 198 MET CA C 13 52.258 0.175 . . . . . . . 725 MET CA . 26756 1 742 . 1 1 198 198 MET CE C 13 12.283 0.000 . . . . . . . 725 MET CE . 26756 1 743 . 1 1 198 198 MET N N 15 119.469 0.022 . . . . . . . 725 MET N . 26756 1 744 . 1 1 199 199 HIS H H 1 7.829 0.059 . . . . . . . 726 HIS H . 26756 1 745 . 1 1 199 199 HIS C C 13 175.328 0.074 . . . . . . . 726 HIS C . 26756 1 746 . 1 1 199 199 HIS CA C 13 58.037 0.135 . . . . . . . 726 HIS CA . 26756 1 747 . 1 1 199 199 HIS N N 15 117.961 0.020 . . . . . . . 726 HIS N . 26756 1 748 . 1 1 200 200 GLU H H 1 7.543 0.058 . . . . . . . 727 GLU H . 26756 1 749 . 1 1 200 200 GLU C C 13 176.293 0.039 . . . . . . . 727 GLU C . 26756 1 750 . 1 1 200 200 GLU CA C 13 56.159 0.121 . . . . . . . 727 GLU CA . 26756 1 751 . 1 1 200 200 GLU N N 15 119.939 0.016 . . . . . . . 727 GLU N . 26756 1 752 . 1 1 201 201 VAL H H 1 7.323 0.061 . . . . . . . 728 VAL H . 26756 1 753 . 1 1 201 201 VAL C C 13 175.377 0.000 . . . . . . . 728 VAL C . 26756 1 754 . 1 1 201 201 VAL CA C 13 63.348 0.109 . . . . . . . 728 VAL CA . 26756 1 755 . 1 1 201 201 VAL N N 15 120.085 0.027 . . . . . . . 728 VAL N . 26756 1 756 . 1 1 202 202 VAL H H 1 8.372 0.063 . . . . . . . 729 VAL H . 26756 1 757 . 1 1 202 202 VAL C C 13 174.317 0.000 . . . . . . . 729 VAL C . 26756 1 758 . 1 1 202 202 VAL CA C 13 63.969 0.033 . . . . . . . 729 VAL CA . 26756 1 759 . 1 1 202 202 VAL N N 15 118.182 0.037 . . . . . . . 729 VAL N . 26756 1 760 . 1 1 203 203 GLU H H 1 7.932 0.050 . . . . . . . 730 GLU H . 26756 1 761 . 1 1 203 203 GLU C C 13 175.577 0.011 . . . . . . . 730 GLU C . 26756 1 762 . 1 1 203 203 GLU CA C 13 57.423 0.013 . . . . . . . 730 GLU CA . 26756 1 763 . 1 1 203 203 GLU N N 15 121.165 0.023 . . . . . . . 730 GLU N . 26756 1 764 . 1 1 204 204 ASN H H 1 7.065 0.057 . . . . . . . 731 ASN H . 26756 1 765 . 1 1 204 204 ASN C C 13 175.171 0.082 . . . . . . . 731 ASN C . 26756 1 766 . 1 1 204 204 ASN CA C 13 53.523 0.031 . . . . . . . 731 ASN CA . 26756 1 767 . 1 1 204 204 ASN N N 15 115.638 0.025 . . . . . . . 731 ASN N . 26756 1 768 . 1 1 205 205 LEU H H 1 7.797 0.056 . . . . . . . 732 LEU H . 26756 1 769 . 1 1 205 205 LEU C C 13 176.817 0.042 . . . . . . . 732 LEU C . 26756 1 770 . 1 1 205 205 LEU CA C 13 54.883 0.069 . . . . . . . 732 LEU CA . 26756 1 771 . 1 1 205 205 LEU N N 15 119.481 0.024 . . . . . . . 732 LEU N . 26756 1 772 . 1 1 206 206 LEU H H 1 9.290 0.059 . . . . . . . 733 LEU H . 26756 1 773 . 1 1 206 206 LEU C C 13 175.163 0.088 . . . . . . . 733 LEU C . 26756 1 774 . 1 1 206 206 LEU CA C 13 53.833 0.010 . . . . . . . 733 LEU CA . 26756 1 775 . 1 1 206 206 LEU N N 15 119.784 0.020 . . . . . . . 733 LEU N . 26756 1 776 . 1 1 207 207 ASN H H 1 7.779 0.056 . . . . . . . 734 ASN H . 26756 1 777 . 1 1 207 207 ASN C C 13 175.123 0.083 . . . . . . . 734 ASN C . 26756 1 778 . 1 1 207 207 ASN CA C 13 53.741 0.025 . . . . . . . 734 ASN CA . 26756 1 779 . 1 1 207 207 ASN N N 15 117.441 0.029 . . . . . . . 734 ASN N . 26756 1 780 . 1 1 208 208 TYR H H 1 7.175 0.057 . . . . . . . 735 TYR H . 26756 1 781 . 1 1 208 208 TYR C C 13 173.588 0.175 . . . . . . . 735 TYR C . 26756 1 782 . 1 1 208 208 TYR CA C 13 58.748 0.038 . . . . . . . 735 TYR CA . 26756 1 783 . 1 1 208 208 TYR N N 15 118.722 0.021 . . . . . . . 735 TYR N . 26756 1 784 . 1 1 209 209 CYS H H 1 8.734 0.051 . . . . . . . 736 CYS H . 26756 1 785 . 1 1 209 209 CYS C C 13 173.791 0.025 . . . . . . . 736 CYS C . 26756 1 786 . 1 1 209 209 CYS CA C 13 59.240 0.081 . . . . . . . 736 CYS CA . 26756 1 787 . 1 1 209 209 CYS N N 15 122.609 0.022 . . . . . . . 736 CYS N . 26756 1 788 . 1 1 210 210 PHE H H 1 9.482 0.061 . . . . . . . 737 PHE H . 26756 1 789 . 1 1 210 210 PHE C C 13 175.623 0.000 . . . . . . . 737 PHE C . 26756 1 790 . 1 1 210 210 PHE CA C 13 54.749 0.181 . . . . . . . 737 PHE CA . 26756 1 791 . 1 1 210 210 PHE N N 15 117.885 0.030 . . . . . . . 737 PHE N . 26756 1 792 . 1 1 211 211 GLN H H 1 8.166 0.066 . . . . . . . 738 GLN H . 26756 1 793 . 1 1 211 211 GLN C C 13 175.328 0.000 . . . . . . . 738 GLN C . 26756 1 794 . 1 1 211 211 GLN CA C 13 54.092 0.000 . . . . . . . 738 GLN CA . 26756 1 795 . 1 1 211 211 GLN N N 15 116.651 0.051 . . . . . . . 738 GLN N . 26756 1 796 . 1 1 212 212 THR H H 1 8.440 0.067 . . . . . . . 739 THR H . 26756 1 797 . 1 1 212 212 THR C C 13 172.737 0.000 . . . . . . . 739 THR C . 26756 1 798 . 1 1 212 212 THR CA C 13 61.042 0.000 . . . . . . . 739 THR CA . 26756 1 799 . 1 1 212 212 THR N N 15 113.219 0.020 . . . . . . . 739 THR N . 26756 1 800 . 1 1 213 213 PHE H H 1 8.119 0.062 . . . . . . . 740 PHE H . 26756 1 801 . 1 1 213 213 PHE C C 13 173.743 0.045 . . . . . . . 740 PHE C . 26756 1 802 . 1 1 213 213 PHE CA C 13 57.877 0.000 . . . . . . . 740 PHE CA . 26756 1 803 . 1 1 213 213 PHE N N 15 126.651 0.009 . . . . . . . 740 PHE N . 26756 1 804 . 1 1 214 214 LEU H H 1 7.742 0.057 . . . . . . . 741 LEU H . 26756 1 805 . 1 1 214 214 LEU C C 13 174.533 0.000 . . . . . . . 741 LEU C . 26756 1 806 . 1 1 214 214 LEU CA C 13 51.870 0.076 . . . . . . . 741 LEU CA . 26756 1 807 . 1 1 214 214 LEU N N 15 115.681 0.020 . . . . . . . 741 LEU N . 26756 1 808 . 1 1 215 215 ASP H H 1 7.261 0.064 . . . . . . . 742 ASP H . 26756 1 809 . 1 1 215 215 ASP C C 13 174.406 0.000 . . . . . . . 742 ASP C . 26756 1 810 . 1 1 215 215 ASP CA C 13 51.193 0.061 . . . . . . . 742 ASP CA . 26756 1 811 . 1 1 215 215 ASP N N 15 119.602 0.016 . . . . . . . 742 ASP N . 26756 1 812 . 1 1 216 216 LYS H H 1 8.646 0.062 . . . . . . . 743 LYS H . 26756 1 813 . 1 1 216 216 LYS C C 13 176.565 0.000 . . . . . . . 743 LYS C . 26756 1 814 . 1 1 216 216 LYS CA C 13 53.706 0.000 . . . . . . . 743 LYS CA . 26756 1 815 . 1 1 216 216 LYS N N 15 126.241 0.005 . . . . . . . 743 LYS N . 26756 1 816 . 1 1 217 217 THR H H 1 8.408 0.074 . . . . . . . 744 THR H . 26756 1 817 . 1 1 217 217 THR C C 13 174.139 0.000 . . . . . . . 744 THR C . 26756 1 818 . 1 1 217 217 THR CA C 13 63.537 0.000 . . . . . . . 744 THR CA . 26756 1 819 . 1 1 217 217 THR N N 15 111.174 0.012 . . . . . . . 744 THR N . 26756 1 820 . 1 1 218 218 MET H H 1 8.625 0.059 . . . . . . . 745 MET H . 26756 1 821 . 1 1 218 218 MET HE1 H 1 1.976 0.000 . . . . . . . 745 MET HE . 26756 1 822 . 1 1 218 218 MET HE2 H 1 1.976 0.000 . . . . . . . 745 MET HE . 26756 1 823 . 1 1 218 218 MET HE3 H 1 1.976 0.000 . . . . . . . 745 MET HE . 26756 1 824 . 1 1 218 218 MET C C 13 174.492 0.070 . . . . . . . 745 MET C . 26756 1 825 . 1 1 218 218 MET CA C 13 57.645 0.028 . . . . . . . 745 MET CA . 26756 1 826 . 1 1 218 218 MET CE C 13 14.573 0.000 . . . . . . . 745 MET CE . 26756 1 827 . 1 1 218 218 MET N N 15 118.552 0.021 . . . . . . . 745 MET N . 26756 1 828 . 1 1 219 219 SER H H 1 8.430 0.059 . . . . . . . 746 SER H . 26756 1 829 . 1 1 219 219 SER C C 13 175.024 0.000 . . . . . . . 746 SER C . 26756 1 830 . 1 1 219 219 SER CA C 13 59.225 0.000 . . . . . . . 746 SER CA . 26756 1 831 . 1 1 219 219 SER N N 15 121.067 0.024 . . . . . . . 746 SER N . 26756 1 832 . 1 1 220 220 ILE H H 1 8.060 0.066 . . . . . . . 747 ILE H . 26756 1 833 . 1 1 220 220 ILE C C 13 172.010 0.000 . . . . . . . 747 ILE C . 26756 1 834 . 1 1 220 220 ILE CA C 13 56.706 0.000 . . . . . . . 747 ILE CA . 26756 1 835 . 1 1 220 220 ILE N N 15 122.476 0.010 . . . . . . . 747 ILE N . 26756 1 836 . 1 1 221 221 GLU H H 1 8.819 0.057 . . . . . . . 748 GLU H . 26756 1 837 . 1 1 221 221 GLU CA C 13 55.107 0.000 . . . . . . . 748 GLU CA . 26756 1 838 . 1 1 221 221 GLU N N 15 118.836 0.022 . . . . . . . 748 GLU N . 26756 1 839 . 1 1 223 223 PRO C C 13 174.505 0.000 . . . . . . . 750 PRO C . 26756 1 840 . 1 1 224 224 GLU H H 1 9.241 0.064 . . . . . . . 751 GLU H . 26756 1 841 . 1 1 224 224 GLU C C 13 175.715 0.000 . . . . . . . 751 GLU C . 26756 1 842 . 1 1 224 224 GLU CA C 13 57.222 0.171 . . . . . . . 751 GLU CA . 26756 1 843 . 1 1 224 224 GLU N N 15 123.669 0.017 . . . . . . . 751 GLU N . 26756 1 844 . 1 1 225 225 MET H H 1 9.124 0.061 . . . . . . . 752 MET H . 26756 1 845 . 1 1 225 225 MET HE1 H 1 1.927 0.000 . . . . . . . 752 MET HE . 26756 1 846 . 1 1 225 225 MET HE2 H 1 1.927 0.000 . . . . . . . 752 MET HE . 26756 1 847 . 1 1 225 225 MET HE3 H 1 1.927 0.000 . . . . . . . 752 MET HE . 26756 1 848 . 1 1 225 225 MET C C 13 175.256 0.000 . . . . . . . 752 MET C . 26756 1 849 . 1 1 225 225 MET CA C 13 55.085 0.051 . . . . . . . 752 MET CA . 26756 1 850 . 1 1 225 225 MET CE C 13 16.710 0.000 . . . . . . . 752 MET CE . 26756 1 851 . 1 1 225 225 MET N N 15 116.579 0.014 . . . . . . . 752 MET N . 26756 1 852 . 1 1 226 226 LEU H H 1 6.497 0.079 . . . . . . . 753 LEU H . 26756 1 853 . 1 1 226 226 LEU C C 13 174.852 0.000 . . . . . . . 753 LEU C . 26756 1 854 . 1 1 226 226 LEU CA C 13 53.241 0.066 . . . . . . . 753 LEU CA . 26756 1 855 . 1 1 226 226 LEU N N 15 111.310 0.017 . . . . . . . 753 LEU N . 26756 1 856 . 1 1 227 227 ALA H H 1 8.415 0.059 . . . . . . . 754 ALA H . 26756 1 857 . 1 1 227 227 ALA C C 13 177.171 0.020 . . . . . . . 754 ALA C . 26756 1 858 . 1 1 227 227 ALA CA C 13 52.352 0.102 . . . . . . . 754 ALA CA . 26756 1 859 . 1 1 227 227 ALA N N 15 121.669 0.023 . . . . . . . 754 ALA N . 26756 1 860 . 1 1 228 228 GLU H H 1 8.364 0.061 . . . . . . . 755 GLU H . 26756 1 861 . 1 1 228 228 GLU C C 13 175.899 0.041 . . . . . . . 755 GLU C . 26756 1 862 . 1 1 228 228 GLU CA C 13 56.868 0.000 . . . . . . . 755 GLU CA . 26756 1 863 . 1 1 228 228 GLU N N 15 118.916 0.020 . . . . . . . 755 GLU N . 26756 1 864 . 1 1 229 229 ILE H H 1 6.951 0.061 . . . . . . . 756 ILE H . 26756 1 865 . 1 1 229 229 ILE C C 13 175.472 0.027 . . . . . . . 756 ILE C . 26756 1 866 . 1 1 229 229 ILE CA C 13 62.715 0.166 . . . . . . . 756 ILE CA . 26756 1 867 . 1 1 229 229 ILE N N 15 119.170 0.016 . . . . . . . 756 ILE N . 26756 1 868 . 1 1 230 230 ILE H H 1 8.590 0.062 . . . . . . . 757 ILE H . 26756 1 869 . 1 1 230 230 ILE C C 13 174.911 0.130 . . . . . . . 757 ILE C . 26756 1 870 . 1 1 230 230 ILE CA C 13 63.151 0.135 . . . . . . . 757 ILE CA . 26756 1 871 . 1 1 230 230 ILE N N 15 120.900 0.014 . . . . . . . 757 ILE N . 26756 1 872 . 1 1 231 231 THR H H 1 7.874 0.058 . . . . . . . 758 THR H . 26756 1 873 . 1 1 231 231 THR C C 13 173.644 0.000 . . . . . . . 758 THR C . 26756 1 874 . 1 1 231 231 THR CA C 13 63.971 0.120 . . . . . . . 758 THR CA . 26756 1 875 . 1 1 231 231 THR N N 15 112.819 0.015 . . . . . . . 758 THR N . 26756 1 876 . 1 1 232 232 ASN H H 1 7.314 0.056 . . . . . . . 759 ASN H . 26756 1 877 . 1 1 232 232 ASN C C 13 174.329 0.086 . . . . . . . 759 ASN C . 26756 1 878 . 1 1 232 232 ASN CA C 13 53.127 0.004 . . . . . . . 759 ASN CA . 26756 1 879 . 1 1 232 232 ASN N N 15 117.544 0.032 . . . . . . . 759 ASN N . 26756 1 880 . 1 1 233 233 GLN H H 1 8.165 0.055 . . . . . . . 760 GLN H . 26756 1 881 . 1 1 233 233 GLN CA C 13 54.114 0.000 . . . . . . . 760 GLN CA . 26756 1 882 . 1 1 233 233 GLN N N 15 117.456 0.043 . . . . . . . 760 GLN N . 26756 1 883 . 1 1 235 235 PRO C C 13 176.148 0.000 . . . . . . . 762 PRO C . 26756 1 884 . 1 1 235 235 PRO CA C 13 62.686 0.000 . . . . . . . 762 PRO CA . 26756 1 885 . 1 1 236 236 LYS H H 1 6.833 0.056 . . . . . . . 763 LYS H . 26756 1 886 . 1 1 236 236 LYS C C 13 175.957 0.060 . . . . . . . 763 LYS C . 26756 1 887 . 1 1 236 236 LYS CA C 13 55.222 0.034 . . . . . . . 763 LYS CA . 26756 1 888 . 1 1 236 236 LYS N N 15 115.924 0.023 . . . . . . . 763 LYS N . 26756 1 889 . 1 1 237 237 TYR H H 1 7.966 0.064 . . . . . . . 764 TYR H . 26756 1 890 . 1 1 237 237 TYR C C 13 176.917 0.080 . . . . . . . 764 TYR C . 26756 1 891 . 1 1 237 237 TYR CA C 13 57.962 0.166 . . . . . . . 764 TYR CA . 26756 1 892 . 1 1 237 237 TYR N N 15 117.961 0.030 . . . . . . . 764 TYR N . 26756 1 893 . 1 1 238 238 SER H H 1 8.487 0.065 . . . . . . . 765 SER H . 26756 1 894 . 1 1 238 238 SER C C 13 172.265 0.000 . . . . . . . 765 SER C . 26756 1 895 . 1 1 238 238 SER CA C 13 58.303 0.004 . . . . . . . 765 SER CA . 26756 1 896 . 1 1 238 238 SER N N 15 116.015 0.020 . . . . . . . 765 SER N . 26756 1 897 . 1 1 239 239 ASN H H 1 7.574 0.056 . . . . . . . 766 ASN H . 26756 1 898 . 1 1 239 239 ASN C C 13 173.146 0.014 . . . . . . . 766 ASN C . 26756 1 899 . 1 1 239 239 ASN CA C 13 49.868 0.009 . . . . . . . 766 ASN CA . 26756 1 900 . 1 1 239 239 ASN N N 15 116.138 0.013 . . . . . . . 766 ASN N . 26756 1 901 . 1 1 240 240 GLY H H 1 7.690 0.055 . . . . . . . 767 GLY H . 26756 1 902 . 1 1 240 240 GLY C C 13 172.888 0.183 . . . . . . . 767 GLY C . 26756 1 903 . 1 1 240 240 GLY CA C 13 43.403 0.073 . . . . . . . 767 GLY CA . 26756 1 904 . 1 1 240 240 GLY N N 15 108.576 0.023 . . . . . . . 767 GLY N . 26756 1 905 . 1 1 241 241 ASN H H 1 8.412 0.052 . . . . . . . 768 ASN H . 26756 1 906 . 1 1 241 241 ASN C C 13 171.154 0.101 . . . . . . . 768 ASN C . 26756 1 907 . 1 1 241 241 ASN CA C 13 49.170 0.100 . . . . . . . 768 ASN CA . 26756 1 908 . 1 1 241 241 ASN N N 15 118.743 0.026 . . . . . . . 768 ASN N . 26756 1 909 . 1 1 242 242 ILE H H 1 8.049 0.057 . . . . . . . 769 ILE H . 26756 1 910 . 1 1 242 242 ILE C C 13 170.300 0.124 . . . . . . . 769 ILE C . 26756 1 911 . 1 1 242 242 ILE CA C 13 58.084 0.001 . . . . . . . 769 ILE CA . 26756 1 912 . 1 1 242 242 ILE N N 15 121.837 0.031 . . . . . . . 769 ILE N . 26756 1 913 . 1 1 243 243 LYS H H 1 9.376 0.058 . . . . . . . 770 LYS H . 26756 1 914 . 1 1 243 243 LYS C C 13 171.285 0.008 . . . . . . . 770 LYS C . 26756 1 915 . 1 1 243 243 LYS CA C 13 52.003 0.009 . . . . . . . 770 LYS CA . 26756 1 916 . 1 1 243 243 LYS N N 15 131.095 0.028 . . . . . . . 770 LYS N . 26756 1 917 . 1 1 244 244 LYS H H 1 8.404 0.061 . . . . . . . 771 LYS H . 26756 1 918 . 1 1 244 244 LYS C C 13 173.330 0.083 . . . . . . . 771 LYS C . 26756 1 919 . 1 1 244 244 LYS CA C 13 50.301 0.000 . . . . . . . 771 LYS CA . 26756 1 920 . 1 1 244 244 LYS N N 15 126.033 0.052 . . . . . . . 771 LYS N . 26756 1 921 . 1 1 245 245 LEU H H 1 7.539 0.053 . . . . . . . 772 LEU H . 26756 1 922 . 1 1 245 245 LEU C C 13 173.369 0.000 . . . . . . . 772 LEU C . 26756 1 923 . 1 1 245 245 LEU CA C 13 50.484 0.069 . . . . . . . 772 LEU CA . 26756 1 924 . 1 1 245 245 LEU N N 15 124.155 0.053 . . . . . . . 772 LEU N . 26756 1 925 . 1 1 246 246 LEU H H 1 7.523 0.071 . . . . . . . 773 LEU H . 26756 1 926 . 1 1 246 246 LEU C C 13 175.389 0.032 . . . . . . . 773 LEU C . 26756 1 927 . 1 1 246 246 LEU CA C 13 50.493 0.000 . . . . . . . 773 LEU CA . 26756 1 928 . 1 1 246 246 LEU N N 15 124.192 0.040 . . . . . . . 773 LEU N . 26756 1 929 . 1 1 247 247 PHE H H 1 11.957 0.067 . . . . . . . 774 PHE H . 26756 1 930 . 1 1 247 247 PHE C C 13 174.146 0.000 . . . . . . . 774 PHE C . 26756 1 931 . 1 1 247 247 PHE CA C 13 58.454 0.013 . . . . . . . 774 PHE CA . 26756 1 932 . 1 1 247 247 PHE N N 15 126.267 0.025 . . . . . . . 774 PHE N . 26756 1 933 . 1 1 248 248 HIS H H 1 9.443 0.060 . . . . . . . 775 HIS H . 26756 1 934 . 1 1 248 248 HIS C C 13 172.412 0.104 . . . . . . . 775 HIS C . 26756 1 935 . 1 1 248 248 HIS CA C 13 52.145 0.064 . . . . . . . 775 HIS CA . 26756 1 936 . 1 1 248 248 HIS N N 15 120.878 0.035 . . . . . . . 775 HIS N . 26756 1 937 . 1 1 249 249 GLN H H 1 8.225 0.056 . . . . . . . 776 GLN H . 26756 1 938 . 1 1 249 249 GLN C C 13 172.462 0.026 . . . . . . . 776 GLN C . 26756 1 939 . 1 1 249 249 GLN CA C 13 52.597 0.008 . . . . . . . 776 GLN CA . 26756 1 940 . 1 1 249 249 GLN N N 15 121.846 0.017 . . . . . . . 776 GLN N . 26756 1 941 . 1 1 250 250 LYS H H 1 8.024 0.059 . . . . . . . 777 LYS H . 26756 1 942 . 1 1 250 250 LYS C C 13 178.525 0.000 . . . . . . . 777 LYS C . 26756 1 943 . 1 1 250 250 LYS CA C 13 54.781 0.000 . . . . . . . 777 LYS CA . 26756 1 944 . 1 1 250 250 LYS N N 15 128.373 0.015 . . . . . . . 777 LYS N . 26756 1 stop_ save_