data_26757 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26757 _Entry.Title ; 1H, 13C, 15N backbone and 1H, 13C methionine methyl chemical shifts of human F602S 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 . . . . 26757 2 Ulrich Weininger . . . . 26757 3 Stefan Backstrom . . . . 26757 4 Goran Carlstrom . . . . 26757 5 Matti Lepisto . . . . 26757 6 Tineke Papavoine . . . . 26757 7 Karl Edman . . . . 26757 8 Mikael Akke . . . . 26757 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 26757 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26757 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 251 26757 '15N chemical shifts' 231 26757 '1H chemical shifts' 270 26757 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' 26757 1 . . 2018-06-27 2016-03-11 original author 'original release' 26757 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 26756 'human wildtype Glucocorticoid receptor Ligand Binding Domain' 26757 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26757 _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. . . . 26757 1 2 Goran Carlstrom G. . . . 26757 1 3 Stefan Tangefjord S. . . . 26757 1 4 Tineke Papavoine T. . . . 26757 1 5 Matti Lepisto M. . . . 26757 1 6 Karl Edman K. . . . 26757 1 7 Mikael Akke M. . . . 26757 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Glucocorticoid Receptor' 26757 1 'NMR spectroscopy' 26757 1 'Nuclear Receptor' 26757 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26757 _Assembly.ID 1 _Assembly.Name 'Glucocorticoid Receptor Ligand Binding Domain' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _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 $Glucocorticoid_Receptor_Ligand_Binding_Domain A . yes native no no . . . 26757 1 2 Dexamethasone 3 $entity_DEX A . no native no no . . . 26757 1 3 'TIF-2 Nuclear coactivator 2' 2 $TIF-2_Nuclear_coactivator_2 A . no native no no . . . 26757 1 4 CHAPS 4 $entity_CPS A . no native no no . . . 26757 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 26757 _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 HLDDQMTLLQYSWMSLMAFA 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 F602S _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 29018.8 _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 . . . . . . . . . . . . . . . . 26757 1 2 yes NCBI NP_000167.1 . . . . . . . . . . . . . . . . 26757 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 . 26757 1 2 529 THR . 26757 1 3 530 PRO . 26757 1 4 531 THR . 26757 1 5 532 LEU . 26757 1 6 533 VAL . 26757 1 7 534 SER . 26757 1 8 535 LEU . 26757 1 9 536 LEU . 26757 1 10 537 GLU . 26757 1 11 538 VAL . 26757 1 12 539 ILE . 26757 1 13 540 GLU . 26757 1 14 541 PRO . 26757 1 15 542 GLU . 26757 1 16 543 VAL . 26757 1 17 544 LEU . 26757 1 18 545 TYR . 26757 1 19 546 ALA . 26757 1 20 547 GLY . 26757 1 21 548 TYR . 26757 1 22 549 ASP . 26757 1 23 550 SER . 26757 1 24 551 SER . 26757 1 25 552 VAL . 26757 1 26 553 PRO . 26757 1 27 554 ASP . 26757 1 28 555 SER . 26757 1 29 556 TYR . 26757 1 30 557 TRP . 26757 1 31 558 ARG . 26757 1 32 559 ILE . 26757 1 33 560 MET . 26757 1 34 561 THR . 26757 1 35 562 THR . 26757 1 36 563 LEU . 26757 1 37 564 ASN . 26757 1 38 565 MET . 26757 1 39 566 LEU . 26757 1 40 567 GLY . 26757 1 41 568 GLY . 26757 1 42 569 ARG . 26757 1 43 570 GLN . 26757 1 44 571 VAL . 26757 1 45 572 ILE . 26757 1 46 573 ALA . 26757 1 47 574 ALA . 26757 1 48 575 VAL . 26757 1 49 576 LYS . 26757 1 50 577 TRP . 26757 1 51 578 ALA . 26757 1 52 579 LYS . 26757 1 53 580 ALA . 26757 1 54 581 ILE . 26757 1 55 582 PRO . 26757 1 56 583 GLY . 26757 1 57 584 PHE . 26757 1 58 585 ARG . 26757 1 59 586 ASN . 26757 1 60 587 LEU . 26757 1 61 588 HIS . 26757 1 62 589 LEU . 26757 1 63 590 ASP . 26757 1 64 591 ASP . 26757 1 65 592 GLN . 26757 1 66 593 MET . 26757 1 67 594 THR . 26757 1 68 595 LEU . 26757 1 69 596 LEU . 26757 1 70 597 GLN . 26757 1 71 598 TYR . 26757 1 72 599 SER . 26757 1 73 600 TRP . 26757 1 74 601 MET . 26757 1 75 602 SER . 26757 1 76 603 LEU . 26757 1 77 604 MET . 26757 1 78 605 ALA . 26757 1 79 606 PHE . 26757 1 80 607 ALA . 26757 1 81 608 LEU . 26757 1 82 609 GLY . 26757 1 83 610 TRP . 26757 1 84 611 ARG . 26757 1 85 612 SER . 26757 1 86 613 TYR . 26757 1 87 614 ARG . 26757 1 88 615 GLN . 26757 1 89 616 SER . 26757 1 90 617 SER . 26757 1 91 618 ALA . 26757 1 92 619 ASN . 26757 1 93 620 LEU . 26757 1 94 621 LEU . 26757 1 95 622 CYS . 26757 1 96 623 PHE . 26757 1 97 624 ALA . 26757 1 98 625 PRO . 26757 1 99 626 ASP . 26757 1 100 627 LEU . 26757 1 101 628 ILE . 26757 1 102 629 ILE . 26757 1 103 630 ASN . 26757 1 104 631 GLU . 26757 1 105 632 GLN . 26757 1 106 633 ARG . 26757 1 107 634 MET . 26757 1 108 635 THR . 26757 1 109 636 LEU . 26757 1 110 637 PRO . 26757 1 111 638 CYS . 26757 1 112 639 MET . 26757 1 113 640 TYR . 26757 1 114 641 ASP . 26757 1 115 642 GLN . 26757 1 116 643 CYS . 26757 1 117 644 LYS . 26757 1 118 645 HIS . 26757 1 119 646 MET . 26757 1 120 647 LEU . 26757 1 121 648 TYR . 26757 1 122 649 VAL . 26757 1 123 650 SER . 26757 1 124 651 SER . 26757 1 125 652 GLU . 26757 1 126 653 LEU . 26757 1 127 654 HIS . 26757 1 128 655 ARG . 26757 1 129 656 LEU . 26757 1 130 657 GLN . 26757 1 131 658 VAL . 26757 1 132 659 SER . 26757 1 133 660 TYR . 26757 1 134 661 GLU . 26757 1 135 662 GLU . 26757 1 136 663 TYR . 26757 1 137 664 LEU . 26757 1 138 665 CYS . 26757 1 139 666 MET . 26757 1 140 667 LYS . 26757 1 141 668 THR . 26757 1 142 669 LEU . 26757 1 143 670 LEU . 26757 1 144 671 LEU . 26757 1 145 672 LEU . 26757 1 146 673 SER . 26757 1 147 674 SER . 26757 1 148 675 VAL . 26757 1 149 676 PRO . 26757 1 150 677 LYS . 26757 1 151 678 ASP . 26757 1 152 679 GLY . 26757 1 153 680 LEU . 26757 1 154 681 LYS . 26757 1 155 682 SER . 26757 1 156 683 GLN . 26757 1 157 684 GLU . 26757 1 158 685 LEU . 26757 1 159 686 PHE . 26757 1 160 687 ASP . 26757 1 161 688 GLU . 26757 1 162 689 ILE . 26757 1 163 690 ARG . 26757 1 164 691 MET . 26757 1 165 692 THR . 26757 1 166 693 TYR . 26757 1 167 694 ILE . 26757 1 168 695 LYS . 26757 1 169 696 GLU . 26757 1 170 697 LEU . 26757 1 171 698 GLY . 26757 1 172 699 LYS . 26757 1 173 700 ALA . 26757 1 174 701 ILE . 26757 1 175 702 VAL . 26757 1 176 703 LYS . 26757 1 177 704 ARG . 26757 1 178 705 GLU . 26757 1 179 706 GLY . 26757 1 180 707 ASN . 26757 1 181 708 SER . 26757 1 182 709 SER . 26757 1 183 710 GLN . 26757 1 184 711 ASN . 26757 1 185 712 TRP . 26757 1 186 713 GLN . 26757 1 187 714 ARG . 26757 1 188 715 PHE . 26757 1 189 716 TYR . 26757 1 190 717 GLN . 26757 1 191 718 LEU . 26757 1 192 719 THR . 26757 1 193 720 LYS . 26757 1 194 721 LEU . 26757 1 195 722 LEU . 26757 1 196 723 ASP . 26757 1 197 724 SER . 26757 1 198 725 MET . 26757 1 199 726 HIS . 26757 1 200 727 GLU . 26757 1 201 728 VAL . 26757 1 202 729 VAL . 26757 1 203 730 GLU . 26757 1 204 731 ASN . 26757 1 205 732 LEU . 26757 1 206 733 LEU . 26757 1 207 734 ASN . 26757 1 208 735 TYR . 26757 1 209 736 CYS . 26757 1 210 737 PHE . 26757 1 211 738 GLN . 26757 1 212 739 THR . 26757 1 213 740 PHE . 26757 1 214 741 LEU . 26757 1 215 742 ASP . 26757 1 216 743 LYS . 26757 1 217 744 THR . 26757 1 218 745 MET . 26757 1 219 746 SER . 26757 1 220 747 ILE . 26757 1 221 748 GLU . 26757 1 222 749 PHE . 26757 1 223 750 PRO . 26757 1 224 751 GLU . 26757 1 225 752 MET . 26757 1 226 753 LEU . 26757 1 227 754 ALA . 26757 1 228 755 GLU . 26757 1 229 756 ILE . 26757 1 230 757 ILE . 26757 1 231 758 THR . 26757 1 232 759 ASN . 26757 1 233 760 GLN . 26757 1 234 761 ILE . 26757 1 235 762 PRO . 26757 1 236 763 LYS . 26757 1 237 764 TYR . 26757 1 238 765 SER . 26757 1 239 766 ASN . 26757 1 240 767 GLY . 26757 1 241 768 ASN . 26757 1 242 769 ILE . 26757 1 243 770 LYS . 26757 1 244 771 LYS . 26757 1 245 772 LEU . 26757 1 246 773 LEU . 26757 1 247 774 PHE . 26757 1 248 775 HIS . 26757 1 249 776 GLN . 26757 1 250 777 LYS . 26757 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 26757 1 . THR 2 2 26757 1 . PRO 3 3 26757 1 . THR 4 4 26757 1 . LEU 5 5 26757 1 . VAL 6 6 26757 1 . SER 7 7 26757 1 . LEU 8 8 26757 1 . LEU 9 9 26757 1 . GLU 10 10 26757 1 . VAL 11 11 26757 1 . ILE 12 12 26757 1 . GLU 13 13 26757 1 . PRO 14 14 26757 1 . GLU 15 15 26757 1 . VAL 16 16 26757 1 . LEU 17 17 26757 1 . TYR 18 18 26757 1 . ALA 19 19 26757 1 . GLY 20 20 26757 1 . TYR 21 21 26757 1 . ASP 22 22 26757 1 . SER 23 23 26757 1 . SER 24 24 26757 1 . VAL 25 25 26757 1 . PRO 26 26 26757 1 . ASP 27 27 26757 1 . SER 28 28 26757 1 . TYR 29 29 26757 1 . TRP 30 30 26757 1 . ARG 31 31 26757 1 . ILE 32 32 26757 1 . MET 33 33 26757 1 . THR 34 34 26757 1 . THR 35 35 26757 1 . LEU 36 36 26757 1 . ASN 37 37 26757 1 . MET 38 38 26757 1 . LEU 39 39 26757 1 . GLY 40 40 26757 1 . GLY 41 41 26757 1 . ARG 42 42 26757 1 . GLN 43 43 26757 1 . VAL 44 44 26757 1 . ILE 45 45 26757 1 . ALA 46 46 26757 1 . ALA 47 47 26757 1 . VAL 48 48 26757 1 . LYS 49 49 26757 1 . TRP 50 50 26757 1 . ALA 51 51 26757 1 . LYS 52 52 26757 1 . ALA 53 53 26757 1 . ILE 54 54 26757 1 . PRO 55 55 26757 1 . GLY 56 56 26757 1 . PHE 57 57 26757 1 . ARG 58 58 26757 1 . ASN 59 59 26757 1 . LEU 60 60 26757 1 . HIS 61 61 26757 1 . LEU 62 62 26757 1 . ASP 63 63 26757 1 . ASP 64 64 26757 1 . GLN 65 65 26757 1 . MET 66 66 26757 1 . THR 67 67 26757 1 . LEU 68 68 26757 1 . LEU 69 69 26757 1 . GLN 70 70 26757 1 . TYR 71 71 26757 1 . SER 72 72 26757 1 . TRP 73 73 26757 1 . MET 74 74 26757 1 . SER 75 75 26757 1 . LEU 76 76 26757 1 . MET 77 77 26757 1 . ALA 78 78 26757 1 . PHE 79 79 26757 1 . ALA 80 80 26757 1 . LEU 81 81 26757 1 . GLY 82 82 26757 1 . TRP 83 83 26757 1 . ARG 84 84 26757 1 . SER 85 85 26757 1 . TYR 86 86 26757 1 . ARG 87 87 26757 1 . GLN 88 88 26757 1 . SER 89 89 26757 1 . SER 90 90 26757 1 . ALA 91 91 26757 1 . ASN 92 92 26757 1 . LEU 93 93 26757 1 . LEU 94 94 26757 1 . CYS 95 95 26757 1 . PHE 96 96 26757 1 . ALA 97 97 26757 1 . PRO 98 98 26757 1 . ASP 99 99 26757 1 . LEU 100 100 26757 1 . ILE 101 101 26757 1 . ILE 102 102 26757 1 . ASN 103 103 26757 1 . GLU 104 104 26757 1 . GLN 105 105 26757 1 . ARG 106 106 26757 1 . MET 107 107 26757 1 . THR 108 108 26757 1 . LEU 109 109 26757 1 . PRO 110 110 26757 1 . CYS 111 111 26757 1 . MET 112 112 26757 1 . TYR 113 113 26757 1 . ASP 114 114 26757 1 . GLN 115 115 26757 1 . CYS 116 116 26757 1 . LYS 117 117 26757 1 . HIS 118 118 26757 1 . MET 119 119 26757 1 . LEU 120 120 26757 1 . TYR 121 121 26757 1 . VAL 122 122 26757 1 . SER 123 123 26757 1 . SER 124 124 26757 1 . GLU 125 125 26757 1 . LEU 126 126 26757 1 . HIS 127 127 26757 1 . ARG 128 128 26757 1 . LEU 129 129 26757 1 . GLN 130 130 26757 1 . VAL 131 131 26757 1 . SER 132 132 26757 1 . TYR 133 133 26757 1 . GLU 134 134 26757 1 . GLU 135 135 26757 1 . TYR 136 136 26757 1 . LEU 137 137 26757 1 . CYS 138 138 26757 1 . MET 139 139 26757 1 . LYS 140 140 26757 1 . THR 141 141 26757 1 . LEU 142 142 26757 1 . LEU 143 143 26757 1 . LEU 144 144 26757 1 . LEU 145 145 26757 1 . SER 146 146 26757 1 . SER 147 147 26757 1 . VAL 148 148 26757 1 . PRO 149 149 26757 1 . LYS 150 150 26757 1 . ASP 151 151 26757 1 . GLY 152 152 26757 1 . LEU 153 153 26757 1 . LYS 154 154 26757 1 . SER 155 155 26757 1 . GLN 156 156 26757 1 . GLU 157 157 26757 1 . LEU 158 158 26757 1 . PHE 159 159 26757 1 . ASP 160 160 26757 1 . GLU 161 161 26757 1 . ILE 162 162 26757 1 . ARG 163 163 26757 1 . MET 164 164 26757 1 . THR 165 165 26757 1 . TYR 166 166 26757 1 . ILE 167 167 26757 1 . LYS 168 168 26757 1 . GLU 169 169 26757 1 . LEU 170 170 26757 1 . GLY 171 171 26757 1 . LYS 172 172 26757 1 . ALA 173 173 26757 1 . ILE 174 174 26757 1 . VAL 175 175 26757 1 . LYS 176 176 26757 1 . ARG 177 177 26757 1 . GLU 178 178 26757 1 . GLY 179 179 26757 1 . ASN 180 180 26757 1 . SER 181 181 26757 1 . SER 182 182 26757 1 . GLN 183 183 26757 1 . ASN 184 184 26757 1 . TRP 185 185 26757 1 . GLN 186 186 26757 1 . ARG 187 187 26757 1 . PHE 188 188 26757 1 . TYR 189 189 26757 1 . GLN 190 190 26757 1 . LEU 191 191 26757 1 . THR 192 192 26757 1 . LYS 193 193 26757 1 . LEU 194 194 26757 1 . LEU 195 195 26757 1 . ASP 196 196 26757 1 . SER 197 197 26757 1 . MET 198 198 26757 1 . HIS 199 199 26757 1 . GLU 200 200 26757 1 . VAL 201 201 26757 1 . VAL 202 202 26757 1 . GLU 203 203 26757 1 . ASN 204 204 26757 1 . LEU 205 205 26757 1 . LEU 206 206 26757 1 . ASN 207 207 26757 1 . TYR 208 208 26757 1 . CYS 209 209 26757 1 . PHE 210 210 26757 1 . GLN 211 211 26757 1 . THR 212 212 26757 1 . PHE 213 213 26757 1 . LEU 214 214 26757 1 . ASP 215 215 26757 1 . LYS 216 216 26757 1 . THR 217 217 26757 1 . MET 218 218 26757 1 . SER 219 219 26757 1 . ILE 220 220 26757 1 . GLU 221 221 26757 1 . PHE 222 222 26757 1 . PRO 223 223 26757 1 . GLU 224 224 26757 1 . MET 225 225 26757 1 . LEU 226 226 26757 1 . ALA 227 227 26757 1 . GLU 228 228 26757 1 . ILE 229 229 26757 1 . ILE 230 230 26757 1 . THR 231 231 26757 1 . ASN 232 232 26757 1 . GLN 233 233 26757 1 . ILE 234 234 26757 1 . PRO 235 235 26757 1 . LYS 236 236 26757 1 . TYR 237 237 26757 1 . SER 238 238 26757 1 . ASN 239 239 26757 1 . GLY 240 240 26757 1 . ASN 241 241 26757 1 . ILE 242 242 26757 1 . LYS 243 243 26757 1 . LYS 244 244 26757 1 . LEU 245 245 26757 1 . LEU 246 246 26757 1 . PHE 247 247 26757 1 . HIS 248 248 26757 1 . GLN 249 249 26757 1 . LYS 250 250 26757 1 stop_ save_ save_TIF-2_Nuclear_coactivator_2 _Entity.Sf_category entity _Entity.Sf_framecode TIF-2_Nuclear_coactivator_2 _Entity.Entry_ID 26757 _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 . 26757 2 2 . GLU . 26757 2 3 . ASN . 26757 2 4 . ALA . 26757 2 5 . LEU . 26757 2 6 . LEU . 26757 2 7 . ARG . 26757 2 8 . TYR . 26757 2 9 . LEU . 26757 2 10 . LEU . 26757 2 11 . ASP . 26757 2 12 . LYS . 26757 2 13 . ASP . 26757 2 14 . ASP . 26757 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 26757 2 . GLU 2 2 26757 2 . ASN 3 3 26757 2 . ALA 4 4 26757 2 . LEU 5 5 26757 2 . LEU 6 6 26757 2 . ARG 7 7 26757 2 . TYR 8 8 26757 2 . LEU 9 9 26757 2 . LEU 10 10 26757 2 . ASP 11 11 26757 2 . LYS 12 12 26757 2 . ASP 13 13 26757 2 . ASP 14 14 26757 2 stop_ save_ save_entity_DEX _Entity.Sf_category entity _Entity.Sf_framecode entity_DEX _Entity.Entry_ID 26757 _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 26757 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID DEXAMETHASONE BMRB 26757 3 DEX 'Three letter code' 26757 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 26757 3 stop_ save_ save_entity_CPS _Entity.Sf_category entity _Entity.Sf_framecode entity_CPS _Entity.Entry_ID 26757 _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 26757 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 26757 4 CPS 'Three letter code' 26757 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 26757 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 26757 _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 . . . . . . . . . . . . . 26757 1 2 2 $TIF-2_Nuclear_coactivator_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 26757 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 26757 _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 . . . 26757 1 2 2 $TIF-2_Nuclear_coactivator_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . 26757 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 26757 _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 26757 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 26757 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 26757 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 26757 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 26757 DEX O=C(CO)C3(O)C2(CC(O)C4(F)C1(C(=CC(=O)C=C1)CCC4C2CC3C)C)C SMILES ACDLabs 10.04 26757 DEX UREBDLICKHMUKA-CXSFZGCWSA-N InChIKey InChI 1.03 26757 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 26757 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 26757 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 . 26757 DEX C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 31.079 . 7.573 . 8.564 . -1.448 0.818 -4.573 2 . 26757 DEX C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . 32.350 . 8.367 . 8.549 . -0.248 0.446 -5.341 3 . 26757 DEX C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 33.192 . 8.384 . 9.790 . 0.820 -0.298 -4.657 4 . 26757 DEX C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 32.860 . 7.626 . 10.832 . 0.682 -0.664 -3.390 5 . 26757 DEX C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 33.745 . 7.708 . 12.040 . 1.815 -1.412 -2.713 6 . 26757 DEX C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 32.899 . 8.024 . 13.270 . 2.144 -0.692 -1.401 7 . 26757 DEX C8 C8 C8 C8 . C . . S 0 . . . 1 no no . . . . 31.654 . 7.150 . 13.384 . 0.880 -0.574 -0.547 8 . 26757 DEX C9 C9 C9 C9 . C . . R 0 . . . 1 no no . . . . 30.826 . 7.061 . 12.102 . -0.167 0.294 -1.262 9 . 26757 DEX C10 C10 C10 C10 . C . . S 0 . . . 1 no no . . . . 31.665 . 6.714 . 10.871 . -0.550 -0.375 -2.585 10 . 26757 DEX C11 C11 C11 C11 . C . . S 0 . . . 1 no no . . . . 29.493 . 6.326 . 12.237 . -1.422 0.501 -0.421 11 . 26757 DEX C12 C12 C12 C12 . C . . N 0 . . . 1 no no . . . . 28.728 . 6.570 . 13.534 . -1.087 1.052 0.973 12 . 26757 DEX C13 C13 C13 C13 . C . . S 0 . . . 1 no no . . . . 29.626 . 6.477 . 14.767 . -0.080 0.109 1.634 13 . 26757 DEX C14 C14 C14 C14 . C . . S 0 . . . 1 no no . . . . 30.783 . 7.462 . 14.598 . 1.208 0.102 0.770 14 . 26757 DEX C15 C15 C15 C15 . C . . N 0 . . . 1 no no . . . . 31.393 . 7.632 . 15.986 . 2.188 -0.646 1.679 15 . 26757 DEX C16 C16 C16 C16 . C . . R 0 . . . 1 no no . . . . 30.203 . 7.463 . 16.926 . 1.881 -0.055 3.082 16 . 26757 DEX C17 C17 C17 C17 . C . . R 0 . . . 1 no no . . . . 29.023 . 7.053 . 16.048 . 0.429 0.480 3.024 17 . 26757 DEX C18 C18 C18 C18 . C . . N 0 . . . 1 no no . . . . 30.065 . 5.031 . 14.989 . -0.631 -1.317 1.636 18 . 26757 DEX C19 C19 C19 C19 . C . . N 0 . . . 1 no no . . . . 32.183 . 5.278 . 10.861 . -1.193 -1.713 -2.216 19 . 26757 DEX C20 C20 C20 C20 . C . . N 0 . . . 1 no no . . . . 28.053 . 6.117 . 16.752 . -0.388 -0.212 4.083 20 . 26757 DEX C21 C21 C21 C21 . C . . N 0 . . . 1 no no . . . . 26.546 . 6.302 . 16.691 . -1.662 0.417 4.584 21 . 26757 DEX C22 C22 C22 C22 . C . . N 0 . . . 1 no no . . . . 30.004 . 8.708 . 17.784 . 2.851 1.086 3.394 22 . 26757 DEX F1 F1 F1 F1 . F . . N 0 . . . 1 no no . . . . 30.406 . 8.341 . 11.891 . 0.399 1.545 -1.527 23 . 26757 DEX O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 32.690 . 8.985 . 7.543 . -0.143 0.748 -6.515 24 . 26757 DEX O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 29.706 . 4.924 . 12.158 . -2.098 -0.749 -0.276 25 . 26757 DEX O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 28.301 . 8.239 . 15.748 . 0.381 1.896 3.208 26 . 26757 DEX O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 28.471 . 5.155 . 17.393 . -0.023 -1.273 4.530 27 . 26757 DEX O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . 25.930 . 5.111 . 16.225 . -2.252 -0.424 5.577 28 . 26757 DEX H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 29.882 . 6.276 . 9.599 . -2.457 0.731 -2.774 29 . 26757 DEX H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 30.397 . 7.603 . 7.714 . -2.230 1.400 -5.038 30 . 26757 DEX H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 34.066 . 9.033 . 9.810 . 1.724 -0.550 -5.191 31 . 26757 DEX H61 H61 H61 H61 . H . . N 0 . . . 1 no no . . . . 34.543 . 8.468 . 11.965 . 2.692 -1.416 -3.360 32 . 26757 DEX H62 H62 H62 H62 . H . . N 0 . . . 1 no no . . . . 34.252 . 6.742 . 12.208 . 1.506 -2.436 -2.504 33 . 26757 DEX H71 H71 H71 H71 . H . . N 0 . . . 1 no no . . . . 32.533 . 9.065 . 13.223 . 2.528 0.303 -1.620 34 . 26757 DEX H72 H72 H72 H72 . H . . N 0 . . . 1 no no . . . . 33.504 . 7.952 . 14.190 . 2.898 -1.260 -0.855 35 . 26757 DEX H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 32.047 . 6.133 . 13.566 . 0.469 -1.566 -0.359 36 . 26757 DEX H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . 28.832 . 6.564 . 11.386 . -2.081 1.204 -0.931 37 . 26757 DEX H211 H211 H211 1H21 . H . . N 0 . . . 0 no no . . . . 27.866 . 5.885 . 13.597 . -1.996 1.136 1.568 38 . 26757 DEX H221 H221 H221 1H22 . H . . N 0 . . . 0 no no . . . . 28.277 . 7.573 . 13.432 . -0.610 2.028 0.882 39 . 26757 DEX H14 H14 H14 H14 . H . . N 0 . . . 1 no no . . . . 30.375 . 8.454 . 14.332 . 1.555 1.121 0.596 40 . 26757 DEX H511 H511 H511 1H51 . H . . N 0 . . . 0 no no . . . . 31.915 . 8.602 . 16.059 . 3.218 -0.439 1.390 41 . 26757 DEX H521 H521 H521 1H52 . H . . N 0 . . . 0 no no . . . . 32.162 . 6.850 . 16.118 . 1.989 -1.718 1.660 42 . 26757 DEX H16 H16 H16 H16 . H . . N 0 . . . 1 no no . . . . 30.468 . 6.614 . 17.580 . 1.963 -0.833 3.842 43 . 26757 DEX H811 H811 H811 1H81 . H . . N 0 . . . 0 no no . . . . 30.645 . 4.921 . 15.922 . -0.714 -1.676 0.610 44 . 26757 DEX H821 H821 H821 1H82 . H . . N 0 . . . 0 no no . . . . 29.213 . 4.328 . 15.045 . 0.044 -1.966 2.194 45 . 26757 DEX H831 H831 H831 1H83 . H . . N 0 . . . 0 no no . . . . 30.754 . 4.655 . 14.210 . -1.614 -1.327 2.106 46 . 26757 DEX H911 H911 H911 1H91 . H . . N 0 . . . 0 no no . . . . 32.599 . 5.009 . 11.849 . -1.152 -2.385 -3.074 47 . 26757 DEX H921 H921 H921 1H92 . H . . N 0 . . . 0 no no . . . . 31.388 . 4.532 . 10.684 . -0.654 -2.157 -1.380 48 . 26757 DEX H931 H931 H931 1H93 . H . . N 0 . . . 0 no no . . . . 33.001 . 5.115 . 10.137 . -2.233 -1.550 -1.933 49 . 26757 DEX H112 H112 H112 2H11 . H . . N 0 . . . 0 no no . . . . 26.306 . 7.134 . 16.007 . -2.357 0.542 3.754 50 . 26757 DEX H122 H122 H122 2H12 . H . . N 0 . . . 0 no no . . . . 26.171 . 6.584 . 17.691 . -1.438 1.391 5.020 51 . 26757 DEX H212 H212 H212 2H21 . H . . N 0 . . . 0 no no . . . . 29.088 . 8.591 . 18.389 . 3.870 0.701 3.419 52 . 26757 DEX H222 H222 H222 2H22 . H . . N 0 . . . 0 no no . . . . 30.874 . 8.872 . 18.446 . 2.770 1.852 2.623 53 . 26757 DEX H232 H232 H232 2H23 . H . . N 0 . . . 0 no no . . . . 29.879 . 9.590 . 17.132 . 2.602 1.519 4.363 54 . 26757 DEX HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . 29.054 . 4.491 . 12.713 . -2.885 -0.581 0.259 55 . 26757 DEX H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 28.291 . 8.775 . 16.545 . 0.713 2.074 4.099 56 . 26757 DEX H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 24.997 . 5.325 . 16.149 . -3.062 0.014 5.870 57 . 26757 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 . 26757 DEX 2 . SING C1 C10 no N 2 . 26757 DEX 3 . SING C1 H1 no N 3 . 26757 DEX 4 . SING C2 C3 no N 4 . 26757 DEX 5 . SING C2 H2 no N 5 . 26757 DEX 6 . SING C3 C4 no N 6 . 26757 DEX 7 . DOUB C3 O1 no N 7 . 26757 DEX 8 . DOUB C4 C5 no N 8 . 26757 DEX 9 . SING C4 H4 no N 9 . 26757 DEX 10 . SING C5 C6 no N 10 . 26757 DEX 11 . SING C5 C10 no N 11 . 26757 DEX 12 . SING C6 C7 no N 12 . 26757 DEX 13 . SING C6 H61 no N 13 . 26757 DEX 14 . SING C6 H62 no N 14 . 26757 DEX 15 . SING C7 C8 no N 15 . 26757 DEX 16 . SING C7 H71 no N 16 . 26757 DEX 17 . SING C7 H72 no N 17 . 26757 DEX 18 . SING C8 C9 no N 18 . 26757 DEX 19 . SING C8 C14 no N 19 . 26757 DEX 20 . SING C8 H8 no N 20 . 26757 DEX 21 . SING C9 C10 no N 21 . 26757 DEX 22 . SING C9 C11 no N 22 . 26757 DEX 23 . SING C9 F1 no N 23 . 26757 DEX 24 . SING C10 C19 no N 24 . 26757 DEX 25 . SING C11 C12 no N 25 . 26757 DEX 26 . SING C11 O2 no N 26 . 26757 DEX 27 . SING C11 H11 no N 27 . 26757 DEX 28 . SING C12 C13 no N 28 . 26757 DEX 29 . SING C12 H211 no N 29 . 26757 DEX 30 . SING C12 H221 no N 30 . 26757 DEX 31 . SING C13 C14 no N 31 . 26757 DEX 32 . SING C13 C17 no N 32 . 26757 DEX 33 . SING C13 C18 no N 33 . 26757 DEX 34 . SING C14 C15 no N 34 . 26757 DEX 35 . SING C14 H14 no N 35 . 26757 DEX 36 . SING C15 C16 no N 36 . 26757 DEX 37 . SING C15 H511 no N 37 . 26757 DEX 38 . SING C15 H521 no N 38 . 26757 DEX 39 . SING C16 C17 no N 39 . 26757 DEX 40 . SING C16 C22 no N 40 . 26757 DEX 41 . SING C16 H16 no N 41 . 26757 DEX 42 . SING C17 C20 no N 42 . 26757 DEX 43 . SING C17 O3 no N 43 . 26757 DEX 44 . SING C18 H811 no N 44 . 26757 DEX 45 . SING C18 H821 no N 45 . 26757 DEX 46 . SING C18 H831 no N 46 . 26757 DEX 47 . SING C19 H911 no N 47 . 26757 DEX 48 . SING C19 H921 no N 48 . 26757 DEX 49 . SING C19 H931 no N 49 . 26757 DEX 50 . SING C20 C21 no N 50 . 26757 DEX 51 . DOUB C20 O4 no N 51 . 26757 DEX 52 . SING C21 O5 no N 52 . 26757 DEX 53 . SING C21 H112 no N 53 . 26757 DEX 54 . SING C21 H122 no N 54 . 26757 DEX 55 . SING C22 H212 no N 55 . 26757 DEX 56 . SING C22 H222 no N 56 . 26757 DEX 57 . SING C22 H232 no N 57 . 26757 DEX 58 . SING O2 HO2 no N 58 . 26757 DEX 59 . SING O3 H3 no N 59 . 26757 DEX 60 . SING O5 H5 no N 60 . 26757 DEX stop_ save_ save_chem_comp_CPS _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CPS _Chem_comp.Entry_ID 26757 _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 26757 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 26757 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 26757 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 26757 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 26757 CPS UMCMPZBLKLEWAF-BCTGSCMUSA-N InChIKey InChI 1.03 26757 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 26757 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 26757 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 26757 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 . 26757 CPS C2 C2 C2 C2 . C . . S 0 . . . 1 no no . . . . 29.242 . 120.684 . 182.888 . -8.330 0.633 1.301 2 . 26757 CPS C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . 29.937 . 119.971 . 180.493 . -6.259 1.648 0.330 3 . 26757 CPS C4 C4 C4 C4 . C . . S 0 . . . 1 no no . . . . 30.147 . 120.094 . 178.872 . -5.024 1.431 -0.560 4 . 26757 CPS C5 C5 C5 C5 . C . . R 0 . . . 1 no no . . . . 28.897 . 120.605 . 178.213 . -4.304 0.202 -0.040 5 . 26757 CPS C6 C6 C6 C6 . C . . S 0 . . . 1 no no . . . . 28.229 . 121.675 . 179.021 . -5.248 -1.008 -0.239 6 . 26757 CPS C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 26.980 . 122.039 . 178.248 . -4.302 -2.184 0.028 7 . 26757 CPS C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . 27.381 . 121.634 . 176.691 . -2.998 -1.755 -0.698 8 . 26757 CPS C9 C9 C9 C9 . C . . R 0 . . . 1 no no . . . . 28.901 . 121.114 . 176.903 . -3.039 -0.212 -0.784 9 . 26757 CPS C10 C10 C10 C10 . C . . N 0 . . . 1 no no . . . . 27.749 . 119.285 . 178.280 . -3.996 0.374 1.448 10 . 26757 CPS C11 C11 C11 C11 . C . . N 0 . . . 1 no no . . . . 28.267 . 119.446 . 182.992 . -7.787 0.774 2.725 11 . 26757 CPS C12 C12 C12 C12 . C . . N 0 . . . 1 no no . . . . 31.535 . 121.559 . 183.535 . -9.641 1.762 -0.502 12 . 26757 CPS C13 C13 C13 C13 . C . . R 0 . . . 1 no no . . . . 30.993 . 122.776 . 184.198 . -10.583 0.558 -0.569 13 . 26757 CPS C14 C14 C14 C14 . C . . N 0 . . . 1 no no . . . . 29.633 . 123.185 . 183.544 . -9.817 -0.711 -0.190 14 . 26757 CPS C15 C15 C15 C15 . C . . S 0 . . . 1 no no . . . . 28.656 . 121.927 . 183.565 . -9.272 -0.570 1.232 15 . 26757 CPS C16 C16 C16 C16 . C . . N 0 . . . 1 no no . . . . 27.376 . 122.335 . 182.971 . -8.512 -1.841 1.616 16 . 26757 CPS C17 C17 C17 C17 . C . . R 0 . . . 1 no no . . . . 27.284 . 122.605 . 181.471 . -7.339 -2.047 0.655 17 . 26757 CPS C18 C18 C18 C18 . C . . R 0 . . . 1 no no . . . . 27.951 . 121.457 . 180.505 . -6.397 -0.845 0.737 18 . 26757 CPS C19 C19 C19 C19 . C . . S 0 . . . 1 no no . . . . 29.357 . 121.047 . 181.357 . -7.166 0.422 0.332 19 . 26757 CPS C20 C20 C20 C20 . C . . R 0 . . . 1 no no . . . . 29.354 . 120.263 . 175.642 . -1.805 0.386 -0.106 20 . 26757 CPS C21 C21 C21 C21 . C . . N 0 . . . 1 no no . . . . 30.739 . 119.670 . 175.679 . -1.838 1.910 -0.239 21 . 26757 CPS C22 C22 C22 C22 . C . . N 0 . . . 1 no no . . . . 29.222 . 121.128 . 174.334 . -0.541 -0.156 -0.777 22 . 26757 CPS C23 C23 C23 C23 . C . . N 0 . . . 1 no no . . . . 29.659 . 120.461 . 173.118 . 0.692 0.343 -0.021 23 . 26757 CPS C24 C24 C24 C24 . C . . N 0 . . . 1 no no . . . . 30.764 . 121.056 . 172.497 . 1.937 -0.191 -0.681 24 . 26757 CPS C25 C25 C25 C25 . C . . N 0 . . . 1 no no . . . . 32.445 . 120.862 . 170.437 . 4.360 -0.399 -0.826 25 . 26757 CPS C26 C26 C26 C26 . C . . N 0 . . . 1 no no . . . . 33.914 . 120.983 . 171.018 . 5.593 0.100 -0.070 26 . 26757 CPS C27 C27 C27 C27 . C . . N 0 . . . 1 no no . . . . 34.656 . 119.945 . 171.768 . 6.857 -0.442 -0.741 27 . 26757 CPS C28 C28 C28 C28 . C . . N 0 . . . 1 no no . . . . 33.451 . 118.618 . 173.454 . 8.067 1.506 -0.036 28 . 26757 CPS C29 C29 C29 C29 . C . . N 0 . . . 1 no no . . . . 33.480 . 117.862 . 171.121 . 7.985 -0.431 1.377 29 . 26757 CPS C30 C30 C30 C30 . C . . N 0 . . . 1 no no . . . . 35.508 . 117.674 . 172.417 . 9.254 -0.484 -0.659 30 . 26757 CPS C31 C31 C31 C31 . C . . N 0 . . . 1 no no . . . . 35.546 . 116.292 . 172.907 . 10.487 0.016 0.097 31 . 26757 CPS C32 C32 C32 C32 . C . . N 0 . . . 1 no no . . . . 36.956 . 115.688 . 172.994 . 11.751 -0.526 -0.573 32 . 26757 CPS N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 31.167 . 120.410 . 171.415 . 3.150 0.120 -0.184 33 . 26757 CPS N2 N2 N2 N2 . N . . N 1 . . . 1 no no . . . . 34.247 . 118.529 . 172.191 . 8.040 0.037 -0.015 34 . 26757 CPS O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 31.346 . 122.079 . 172.856 . 1.847 -0.901 -1.660 35 . 26757 CPS O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 31.922 . 124.006 . 184.181 . -11.096 0.427 -1.897 36 . 26757 CPS O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 27.912 . 123.713 . 181.098 . -7.834 -2.174 -0.679 37 . 26757 CPS O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 30.938 . 121.017 . 178.775 . -5.430 1.220 -1.914 38 . 26757 CPS O2S O2S O2S O2S . O . . N -1 . . . 1 no no . . . . 38.477 . 113.949 . 172.653 . 13.143 -0.406 1.698 39 . 26757 CPS O3S O3S O3S O3S . O . . N 0 . . . 1 no no . . . . 36.237 . 113.444 . 173.110 . 14.404 -0.458 -0.326 40 . 26757 CPS O1S O1S O1S O1S . O . . N 0 . . . 1 no no . . . . 36.839 . 114.348 . 171.019 . 13.224 1.520 0.293 41 . 26757 CPS S S S S . S . . N 0 . . . 1 no no . . . . 37.058 . 114.252 . 172.445 . 13.212 0.065 0.323 42 . 26757 CPS H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 30.375 . 120.136 . 184.602 . -9.918 2.053 1.614 43 . 26757 CPS H1A H1A H1A H1A . H . . N 0 . . . 1 no no . . . . 31.043 . 119.584 . 182.982 . -8.419 2.759 0.965 44 . 26757 CPS H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 29.261 . 119.113 . 180.623 . -5.933 1.852 1.349 45 . 26757 CPS H3A H3A H3A H3A . H . . N 0 . . . 1 no no . . . . 30.980 . 119.955 . 180.843 . -6.820 2.505 -0.042 46 . 26757 CPS H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 30.440 . 119.131 . 178.428 . -4.367 2.299 -0.500 47 . 26757 CPS H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 28.967 . 122.485 . 179.123 . -5.614 -1.041 -1.265 48 . 26757 CPS H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . 26.103 . 121.478 . 178.602 . -4.128 -2.304 1.097 49 . 26757 CPS H7A H7A H7A H7A . H . . N 0 . . . 1 no no . . . . 26.694 . 123.095 . 178.361 . -4.699 -3.103 -0.404 50 . 26757 CPS H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 26.723 . 120.857 . 176.274 . -2.128 -2.076 -0.125 51 . 26757 CPS H8A H8A H8A H8A . H . . N 0 . . . 1 no no . . . . 27.278 . 122.455 . 175.966 . -2.967 -2.185 -1.699 52 . 26757 CPS H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . 29.726 . 121.841 . 176.894 . -3.091 0.107 -1.825 53 . 26757 CPS H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . 27.508 . 118.956 . 177.258 . -4.924 0.545 1.994 54 . 26757 CPS H10A H10A H10A H10A . H . . N 0 . . . 0 no no . . . . 28.187 . 118.447 . 178.842 . -3.512 -0.527 1.826 55 . 26757 CPS H10B H10B H10B H10B . H . . N 0 . . . 0 no no . . . . 26.831 . 119.623 . 178.782 . -3.331 1.228 1.586 56 . 26757 CPS H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . 28.040 . 119.071 . 181.983 . -8.617 0.922 3.416 57 . 26757 CPS H11A H11A H11A H11A . H . . N 0 . . . 0 no no . . . . 28.747 . 118.650 . 183.579 . -7.243 -0.130 2.998 58 . 26757 CPS H11B H11B H11B H11B . H . . N 0 . . . 0 no no . . . . 27.334 . 119.755 . 183.486 . -7.115 1.631 2.774 59 . 26757 CPS H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . 32.450 . 121.256 . 184.065 . -10.187 2.666 -0.772 60 . 26757 CPS H12A H12A H12A H12A . H . . N 0 . . . 0 no no . . . . 31.727 . 121.814 . 182.482 . -8.815 1.615 -1.198 61 . 26757 CPS H13 H13 H13 H13 . H . . N 0 . . . 1 no no . . . . 30.876 . 122.485 . 185.252 . -11.410 0.705 0.126 62 . 26757 CPS H14 H14 H14 H14 . H . . N 0 . . . 1 no no . . . . 29.183 . 124.014 . 184.111 . -10.488 -1.569 -0.240 63 . 26757 CPS H14A H14A H14A H14A . H . . N 0 . . . 0 no no . . . . 29.800 . 123.511 . 182.507 . -8.989 -0.856 -0.884 64 . 26757 CPS H15 H15 H15 H15 . H . . N 0 . . . 1 no no . . . . 28.505 . 121.616 . 184.609 . -10.100 -0.422 1.925 65 . 26757 CPS H16 H16 H16 H16 . H . . N 0 . . . 1 no no . . . . 26.669 . 121.518 . 183.178 . -8.134 -1.744 2.634 66 . 26757 CPS H16A H16A H16A H16A . H . . N 0 . . . 0 no no . . . . 27.180 . 123.318 . 183.425 . -9.184 -2.697 1.559 67 . 26757 CPS H17 H17 H17 H17 . H . . N 0 . . . 1 no no . . . . 26.193 . 122.653 . 181.340 . -6.799 -2.953 0.931 68 . 26757 CPS H18 H18 H18 H18 . H . . N 0 . . . 1 no no . . . . 27.177 . 120.690 . 180.354 . -6.008 -0.752 1.751 69 . 26757 CPS H19 H19 H19 H19 . H . . N 0 . . . 1 no no . . . . 30.000 . 121.929 . 181.494 . -7.565 0.276 -0.672 70 . 26757 CPS H20 H20 H20 H20 . H . . N 0 . . . 1 no no . . . . 28.670 . 119.402 . 175.657 . -1.802 0.113 0.949 71 . 26757 CPS H21 H21 H21 H21 . H . . N 0 . . . 1 no no . . . . 31.104 . 119.526 . 174.651 . -2.702 2.302 0.298 72 . 26757 CPS H21A H21A H21A H21A . H . . N 0 . . . 0 no no . . . . 31.415 . 120.352 . 176.216 . -0.926 2.332 0.184 73 . 26757 CPS H21B H21B H21B H21B . H . . N 0 . . . 0 no no . . . . 30.709 . 118.700 . 176.197 . -1.910 2.181 -1.292 74 . 26757 CPS H22 H22 H22 H22 . H . . N 0 . . . 1 no no . . . . 28.161 . 121.390 . 174.210 . -0.560 -1.246 -0.761 75 . 26757 CPS H22A H22A H22A H22A . H . . N 0 . . . 0 no no . . . . 29.879 . 122.000 . 174.467 . -0.500 0.191 -1.809 76 . 26757 CPS H23 H23 H23 H23 . H . . N 0 . . . 1 no no . . . . 29.934 . 119.429 . 173.380 . 0.711 1.433 -0.037 77 . 26757 CPS H23A H23A H23A H23A . H . . N 0 . . . 0 no no . . . . 28.824 . 120.523 . 172.405 . 0.651 -0.005 1.012 78 . 26757 CPS H25 H25 H25 H25 . H . . N 0 . . . 1 no no . . . . 32.191 . 121.862 . 170.055 . 4.402 -0.052 -1.858 79 . 26757 CPS H25A H25A H25A H25A . H . . N 0 . . . 0 no no . . . . 32.525 . 120.024 . 169.729 . 4.341 -1.489 -0.810 80 . 26757 CPS H261 H261 H261 H261 . H . . N 0 . . . 0 no no . . . . 34.538 . 121.171 . 170.132 . 5.612 1.190 -0.086 81 . 26757 CPS H271 H271 H271 H271 . H . . N 0 . . . 0 no no . . . . 35.537 . 119.767 . 171.134 . 6.838 -1.532 -0.725 82 . 26757 CPS H28 H28 H28 H28 . H . . N 0 . . . 1 no no . . . . 34.133 . 118.640 . 174.317 . 7.166 1.892 0.442 83 . 26757 CPS H28A H28A H28A H28A . H . . N 0 . . . 0 no no . . . . 32.846 . 119.536 . 173.442 . 8.945 1.862 0.502 84 . 26757 CPS H28B H28B H28B H28B . H . . N 0 . . . 0 no no . . . . 32.789 . 117.743 . 173.532 . 8.108 1.854 -1.069 85 . 26757 CPS H29 H29 H29 H29 . H . . N 0 . . . 1 no no . . . . 32.446 . 117.696 . 171.459 . 7.965 -1.521 1.392 86 . 26757 CPS H29A H29A H29A H29A . H . . N 0 . . . 0 no no . . . . 33.474 . 118.498 . 170.223 . 8.863 -0.075 1.915 87 . 26757 CPS H29B H29B H29B H29B . H . . N 0 . . . 0 no no . . . . 33.947 . 116.895 . 170.883 . 7.084 -0.045 1.854 88 . 26757 CPS H30 H30 H30 H30 . H . . N 0 . . . 1 no no . . . . 36.087 . 118.240 . 173.161 . 9.295 -0.136 -1.691 89 . 26757 CPS H30A H30A H30A H30A . H . . N 0 . . . 0 no no . . . . 35.829 . 117.521 . 171.376 . 9.235 -1.573 -0.643 90 . 26757 CPS H31 H31 H31 H31 . H . . N 0 . . . 1 no no . . . . 35.111 . 116.280 . 173.917 . 10.506 1.106 0.082 91 . 26757 CPS H31A H31A H31A H31A . H . . N 0 . . . 0 no no . . . . 34.985 . 115.684 . 172.182 . 10.446 -0.332 1.130 92 . 26757 CPS H32 H32 H32 H32 . H . . N 0 . . . 1 no no . . . . 37.635 . 116.325 . 172.408 . 11.731 -1.616 -0.557 93 . 26757 CPS H32A H32A H32A H32A . H . . N 0 . . . 0 no no . . . . 37.220 . 115.643 . 174.061 . 11.792 -0.179 -1.605 94 . 26757 CPS HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 30.666 . 119.583 . 171.161 . 3.222 0.688 0.599 95 . 26757 CPS HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . 32.113 . 124.271 . 185.073 . -11.594 1.197 -2.204 96 . 26757 CPS HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 no no . . . . 28.062 . 124.263 . 181.858 . -8.440 -2.917 -0.805 97 . 26757 CPS HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 no no . . . . 31.144 . 121.351 . 179.640 . -5.926 1.957 -2.295 98 . 26757 CPS H272 H272 H272 H272 . H . . N 0 . . . 0 no no . . . . 34.616 . 120.417 . 172.761 . 6.898 -0.095 -1.773 99 . 26757 CPS H262 H262 H262 H262 . H . . N 0 . . . 0 no no . . . . 33.743 . 121.715 . 171.821 . 5.552 -0.247 0.962 100 . 26757 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 . 26757 CPS 2 . SING C1 C12 no N 2 . 26757 CPS 3 . SING C2 C11 no N 3 . 26757 CPS 4 . SING C2 C15 no N 4 . 26757 CPS 5 . SING C2 C19 no N 5 . 26757 CPS 6 . SING C3 C4 no N 6 . 26757 CPS 7 . SING C3 C19 no N 7 . 26757 CPS 8 . SING C4 C5 no N 8 . 26757 CPS 9 . SING C4 O4 no N 9 . 26757 CPS 10 . SING C5 C6 no N 10 . 26757 CPS 11 . SING C5 C9 no N 11 . 26757 CPS 12 . SING C5 C10 no N 12 . 26757 CPS 13 . SING C6 C7 no N 13 . 26757 CPS 14 . SING C6 C18 no N 14 . 26757 CPS 15 . SING C7 C8 no N 15 . 26757 CPS 16 . SING C8 C9 no N 16 . 26757 CPS 17 . SING C9 C20 no N 17 . 26757 CPS 18 . SING C12 C13 no N 18 . 26757 CPS 19 . SING C13 C14 no N 19 . 26757 CPS 20 . SING C13 O2 no N 20 . 26757 CPS 21 . SING C14 C15 no N 21 . 26757 CPS 22 . SING C15 C16 no N 22 . 26757 CPS 23 . SING C16 C17 no N 23 . 26757 CPS 24 . SING C17 C18 no N 24 . 26757 CPS 25 . SING C17 O3 no N 25 . 26757 CPS 26 . SING C18 C19 no N 26 . 26757 CPS 27 . SING C20 C21 no N 27 . 26757 CPS 28 . SING C20 C22 no N 28 . 26757 CPS 29 . SING C22 C23 no N 29 . 26757 CPS 30 . SING C23 C24 no N 30 . 26757 CPS 31 . SING C24 N1 no N 31 . 26757 CPS 32 . DOUB C24 O1 no N 32 . 26757 CPS 33 . SING C25 C26 no N 33 . 26757 CPS 34 . SING C25 N1 no N 34 . 26757 CPS 35 . SING C26 C27 no N 35 . 26757 CPS 36 . SING C27 N2 no N 36 . 26757 CPS 37 . SING C28 N2 no N 37 . 26757 CPS 38 . SING C29 N2 no N 38 . 26757 CPS 39 . SING C30 C31 no N 39 . 26757 CPS 40 . SING C30 N2 no N 40 . 26757 CPS 41 . SING C31 C32 no N 41 . 26757 CPS 42 . SING C32 S no N 42 . 26757 CPS 43 . SING O2S S no N 43 . 26757 CPS 44 . DOUB O3S S no N 44 . 26757 CPS 45 . DOUB O1S S no N 45 . 26757 CPS 46 . SING C1 H1 no N 46 . 26757 CPS 47 . SING C1 H1A no N 47 . 26757 CPS 48 . SING C3 H3 no N 48 . 26757 CPS 49 . SING C3 H3A no N 49 . 26757 CPS 50 . SING C4 H4 no N 50 . 26757 CPS 51 . SING C6 H6 no N 51 . 26757 CPS 52 . SING C7 H7 no N 52 . 26757 CPS 53 . SING C7 H7A no N 53 . 26757 CPS 54 . SING C8 H8 no N 54 . 26757 CPS 55 . SING C8 H8A no N 55 . 26757 CPS 56 . SING C9 H9 no N 56 . 26757 CPS 57 . SING C10 H10 no N 57 . 26757 CPS 58 . SING C10 H10A no N 58 . 26757 CPS 59 . SING C10 H10B no N 59 . 26757 CPS 60 . SING C11 H11 no N 60 . 26757 CPS 61 . SING C11 H11A no N 61 . 26757 CPS 62 . SING C11 H11B no N 62 . 26757 CPS 63 . SING C12 H12 no N 63 . 26757 CPS 64 . SING C12 H12A no N 64 . 26757 CPS 65 . SING C13 H13 no N 65 . 26757 CPS 66 . SING C14 H14 no N 66 . 26757 CPS 67 . SING C14 H14A no N 67 . 26757 CPS 68 . SING C15 H15 no N 68 . 26757 CPS 69 . SING C16 H16 no N 69 . 26757 CPS 70 . SING C16 H16A no N 70 . 26757 CPS 71 . SING C17 H17 no N 71 . 26757 CPS 72 . SING C18 H18 no N 72 . 26757 CPS 73 . SING C19 H19 no N 73 . 26757 CPS 74 . SING C20 H20 no N 74 . 26757 CPS 75 . SING C21 H21 no N 75 . 26757 CPS 76 . SING C21 H21A no N 76 . 26757 CPS 77 . SING C21 H21B no N 77 . 26757 CPS 78 . SING C22 H22 no N 78 . 26757 CPS 79 . SING C22 H22A no N 79 . 26757 CPS 80 . SING C23 H23 no N 80 . 26757 CPS 81 . SING C23 H23A no N 81 . 26757 CPS 82 . SING C25 H25 no N 82 . 26757 CPS 83 . SING C25 H25A no N 83 . 26757 CPS 84 . SING C26 H261 no N 84 . 26757 CPS 85 . SING C27 H271 no N 85 . 26757 CPS 86 . SING C28 H28 no N 86 . 26757 CPS 87 . SING C28 H28A no N 87 . 26757 CPS 88 . SING C28 H28B no N 88 . 26757 CPS 89 . SING C29 H29 no N 89 . 26757 CPS 90 . SING C29 H29A no N 90 . 26757 CPS 91 . SING C29 H29B no N 91 . 26757 CPS 92 . SING C30 H30 no N 92 . 26757 CPS 93 . SING C30 H30A no N 93 . 26757 CPS 94 . SING C31 H31 no N 94 . 26757 CPS 95 . SING C31 H31A no N 95 . 26757 CPS 96 . SING C32 H32 no N 96 . 26757 CPS 97 . SING C32 H32A no N 97 . 26757 CPS 98 . SING N1 HN1 no N 98 . 26757 CPS 99 . SING O2 HO2 no N 99 . 26757 CPS 100 . SING O3 HO3 no N 100 . 26757 CPS 101 . SING O4 HO4 no N 101 . 26757 CPS 102 . SING C26 H262 no N 102 . 26757 CPS 103 . SING C27 H272 no N 103 . 26757 CPS stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26757 _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 . . . . 26757 1 2 Dexamethasone 'natural abundance' . . 3 $entity_DEX . . 50 . . uM . . . . 26757 1 3 CHAPS 'natural abundance' . . 4 $entity_CPS . . 1 . . % . . . . 26757 1 4 'TIF-2 Nuclear coactivator 2' 'natural abundance' . . 2 $TIF-2_Nuclear_coactivator_2 . . 0.3 . . mM . . . . 26757 1 5 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 26757 1 6 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 26757 1 7 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 26757 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 26757 _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 . . . . 26757 2 2 Dexamethasone 'natural abundance' . . 3 $entity_DEX . . 50 . . uM . . . . 26757 2 3 CHAPS 'natural abundance' . . 4 $entity_CPS . . 1 . . % . . . . 26757 2 4 'TIF-2 Nuclear coactivator 2' 'natural abundance' . . 2 $TIF-2_Nuclear_coactivator_2 . . 0.3 . . mM . . . . 26757 2 5 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 26757 2 6 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 26757 2 7 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 26757 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 26757 _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 26757 1 pH 7.5 . pH 26757 1 pressure 1 . atm 26757 1 temperature 298 . K 26757 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 26757 _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' . . 26757 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 26757 1 processing 26757 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 26757 _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 . . 26757 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26757 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 26757 _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 26757 _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 26757 _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 . . . 26757 1 2 spectrometer_2 Bruker Avance . 800 . . . 26757 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 26757 _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 . . . . . . . . . . . . . . . . . . . . . 26757 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 26757 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 26757 1 4 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 26757 1 5 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 26757 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 26757 _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 . . . . . 26757 1 H 1 DSS 'methyl protons' . . . . ppm 0 external indirect 1 . . . . . 26757 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect 0.101329118 . . . . . 26757 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 26757 _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' . . . 26757 1 2 '2D 1H-13C HSQC' . . . 26757 1 3 '3D HNCA' . . . 26757 1 4 '3D HN(CO)CA' . . . 26757 1 5 '3D 1H-15N NOESY' . . . 26757 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $SPARKY . . 26757 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 CA C 13 58.037 0.000 . . . . . . . 530 PRO CA . 26757 1 2 . 1 1 4 4 THR H H 1 6.779 0.004 . . . . . . . 531 THR H . 26757 1 3 . 1 1 4 4 THR CA C 13 65.050 0.000 . . . . . . . 531 THR CA . 26757 1 4 . 1 1 4 4 THR N N 15 113.643 0.011 . . . . . . . 531 THR N . 26757 1 5 . 1 1 6 6 VAL CA C 13 60.226 0.000 . . . . . . . 533 VAL CA . 26757 1 6 . 1 1 7 7 SER H H 1 7.987 0.007 . . . . . . . 534 SER H . 26757 1 7 . 1 1 7 7 SER CA C 13 57.200 0.048 . . . . . . . 534 SER CA . 26757 1 8 . 1 1 7 7 SER N N 15 112.550 0.025 . . . . . . . 534 SER N . 26757 1 9 . 1 1 8 8 LEU H H 1 8.809 0.001 . . . . . . . 535 LEU H . 26757 1 10 . 1 1 8 8 LEU CA C 13 50.949 0.000 . . . . . . . 535 LEU CA . 26757 1 11 . 1 1 8 8 LEU N N 15 124.089 0.000 . . . . . . . 535 LEU N . 26757 1 12 . 1 1 9 9 LEU H H 1 7.265 0.001 . . . . . . . 536 LEU H . 26757 1 13 . 1 1 9 9 LEU CA C 13 50.586 0.000 . . . . . . . 536 LEU CA . 26757 1 14 . 1 1 9 9 LEU N N 15 116.966 0.007 . . . . . . . 536 LEU N . 26757 1 15 . 1 1 10 10 GLU CA C 13 56.711 0.000 . . . . . . . 537 GLU CA . 26757 1 16 . 1 1 11 11 VAL H H 1 7.193 0.009 . . . . . . . 538 VAL H . 26757 1 17 . 1 1 11 11 VAL CA C 13 62.056 0.156 . . . . . . . 538 VAL CA . 26757 1 18 . 1 1 11 11 VAL N N 15 116.968 0.000 . . . . . . . 538 VAL N . 26757 1 19 . 1 1 12 12 ILE H H 1 7.229 0.009 . . . . . . . 539 ILE H . 26757 1 20 . 1 1 12 12 ILE CA C 13 58.680 0.049 . . . . . . . 539 ILE CA . 26757 1 21 . 1 1 12 12 ILE N N 15 111.035 0.000 . . . . . . . 539 ILE N . 26757 1 22 . 1 1 13 13 GLU H H 1 6.806 0.008 . . . . . . . 540 GLU H . 26757 1 23 . 1 1 13 13 GLU CA C 13 50.981 0.000 . . . . . . . 540 GLU CA . 26757 1 24 . 1 1 13 13 GLU N N 15 126.513 0.004 . . . . . . . 540 GLU N . 26757 1 25 . 1 1 14 14 PRO CA C 13 60.294 0.000 . . . . . . . 541 PRO CA . 26757 1 26 . 1 1 15 15 GLU H H 1 8.388 0.003 . . . . . . . 542 GLU H . 26757 1 27 . 1 1 15 15 GLU CA C 13 52.905 0.013 . . . . . . . 542 GLU CA . 26757 1 28 . 1 1 15 15 GLU N N 15 123.539 0.027 . . . . . . . 542 GLU N . 26757 1 29 . 1 1 16 16 VAL H H 1 8.178 0.000 . . . . . . . 543 VAL H . 26757 1 30 . 1 1 16 16 VAL CA C 13 60.006 0.045 . . . . . . . 543 VAL CA . 26757 1 31 . 1 1 16 16 VAL N N 15 122.978 0.009 . . . . . . . 543 VAL N . 26757 1 32 . 1 1 17 17 LEU H H 1 7.889 0.003 . . . . . . . 544 LEU H . 26757 1 33 . 1 1 17 17 LEU CA C 13 50.705 0.019 . . . . . . . 544 LEU CA . 26757 1 34 . 1 1 17 17 LEU N N 15 128.014 0.015 . . . . . . . 544 LEU N . 26757 1 35 . 1 1 18 18 TYR H H 1 8.747 0.010 . . . . . . . 545 TYR H . 26757 1 36 . 1 1 18 18 TYR CA C 13 55.543 0.020 . . . . . . . 545 TYR CA . 26757 1 37 . 1 1 18 18 TYR N N 15 120.346 0.002 . . . . . . . 545 TYR N . 26757 1 38 . 1 1 19 19 ALA H H 1 11.178 0.008 . . . . . . . 546 ALA H . 26757 1 39 . 1 1 19 19 ALA CA C 13 50.384 0.071 . . . . . . . 546 ALA CA . 26757 1 40 . 1 1 19 19 ALA N N 15 126.780 0.000 . . . . . . . 546 ALA N . 26757 1 41 . 1 1 20 20 GLY H H 1 10.147 0.008 . . . . . . . 547 GLY H . 26757 1 42 . 1 1 20 20 GLY CA C 13 42.917 0.071 . . . . . . . 547 GLY CA . 26757 1 43 . 1 1 20 20 GLY N N 15 110.843 0.026 . . . . . . . 547 GLY N . 26757 1 44 . 1 1 21 21 TYR H H 1 6.777 0.004 . . . . . . . 548 TYR H . 26757 1 45 . 1 1 21 21 TYR CA C 13 55.124 0.076 . . . . . . . 548 TYR CA . 26757 1 46 . 1 1 21 21 TYR N N 15 120.545 0.029 . . . . . . . 548 TYR N . 26757 1 47 . 1 1 22 22 ASP H H 1 7.512 0.002 . . . . . . . 549 ASP H . 26757 1 48 . 1 1 22 22 ASP CA C 13 52.222 0.019 . . . . . . . 549 ASP CA . 26757 1 49 . 1 1 22 22 ASP N N 15 116.909 0.007 . . . . . . . 549 ASP N . 26757 1 50 . 1 1 23 23 SER H H 1 7.320 0.010 . . . . . . . 550 SER H . 26757 1 51 . 1 1 23 23 SER CA C 13 53.056 0.090 . . . . . . . 550 SER CA . 26757 1 52 . 1 1 23 23 SER N N 15 117.197 0.000 . . . . . . . 550 SER N . 26757 1 53 . 1 1 24 24 SER H H 1 7.948 0.006 . . . . . . . 551 SER H . 26757 1 54 . 1 1 24 24 SER CA C 13 56.598 0.000 . . . . . . . 551 SER CA . 26757 1 55 . 1 1 24 24 SER N N 15 119.088 0.000 . . . . . . . 551 SER N . 26757 1 56 . 1 1 25 25 VAL H H 1 7.536 0.000 . . . . . . . 552 VAL H . 26757 1 57 . 1 1 25 25 VAL N N 15 116.978 0.000 . . . . . . . 552 VAL N . 26757 1 58 . 1 1 26 26 PRO CA C 13 60.116 0.000 . . . . . . . 553 PRO CA . 26757 1 59 . 1 1 27 27 ASP H H 1 8.907 0.002 . . . . . . . 554 ASP H . 26757 1 60 . 1 1 27 27 ASP CA C 13 52.177 0.064 . . . . . . . 554 ASP CA . 26757 1 61 . 1 1 27 27 ASP N N 15 123.616 0.006 . . . . . . . 554 ASP N . 26757 1 62 . 1 1 28 28 SER H H 1 6.835 0.010 . . . . . . . 555 SER H . 26757 1 63 . 1 1 28 28 SER CA C 13 53.997 0.045 . . . . . . . 555 SER CA . 26757 1 64 . 1 1 28 28 SER N N 15 110.460 0.000 . . . . . . . 555 SER N . 26757 1 65 . 1 1 29 29 TYR H H 1 9.197 0.005 . . . . . . . 556 TYR H . 26757 1 66 . 1 1 29 29 TYR CA C 13 65.252 0.000 . . . . . . . 556 TYR CA . 26757 1 67 . 1 1 29 29 TYR N N 15 122.617 0.000 . . . . . . . 556 TYR N . 26757 1 68 . 1 1 30 30 TRP H H 1 7.625 0.000 . . . . . . . 557 TRP H . 26757 1 69 . 1 1 30 30 TRP HE1 H 1 10.081 0.000 . . . . . . . 557 TRP HE1 . 26757 1 70 . 1 1 30 30 TRP CA C 13 63.055 0.000 . . . . . . . 557 TRP CA . 26757 1 71 . 1 1 30 30 TRP N N 15 126.071 0.000 . . . . . . . 557 TRP N . 26757 1 72 . 1 1 30 30 TRP NE1 N 15 131.055 0.000 . . . . . . . 557 TRP NE1 . 26757 1 73 . 1 1 31 31 ARG H H 1 8.546 0.010 . . . . . . . 558 ARG H . 26757 1 74 . 1 1 31 31 ARG CA C 13 56.508 0.000 . . . . . . . 558 ARG CA . 26757 1 75 . 1 1 31 31 ARG N N 15 123.924 0.000 . . . . . . . 558 ARG N . 26757 1 76 . 1 1 32 32 ILE H H 1 7.973 0.000 . . . . . . . 559 ILE H . 26757 1 77 . 1 1 32 32 ILE N N 15 129.112 0.000 . . . . . . . 559 ILE N . 26757 1 78 . 1 1 33 33 MET HE1 H 1 1.966 0.000 . . . . . . . 560 MET HE . 26757 1 79 . 1 1 33 33 MET HE2 H 1 1.966 0.000 . . . . . . . 560 MET HE . 26757 1 80 . 1 1 33 33 MET HE3 H 1 1.966 0.000 . . . . . . . 560 MET HE . 26757 1 81 . 1 1 33 33 MET CA C 13 56.374 0.000 . . . . . . . 560 MET CA . 26757 1 82 . 1 1 33 33 MET CE C 13 13.871 0.000 . . . . . . . 560 MET CE . 26757 1 83 . 1 1 34 34 THR H H 1 7.934 0.005 . . . . . . . 561 THR H . 26757 1 84 . 1 1 34 34 THR CA C 13 63.657 0.063 . . . . . . . 561 THR CA . 26757 1 85 . 1 1 34 34 THR N N 15 117.369 0.000 . . . . . . . 561 THR N . 26757 1 86 . 1 1 35 35 THR H H 1 7.675 0.025 . . . . . . . 562 THR H . 26757 1 87 . 1 1 35 35 THR CA C 13 64.398 0.178 . . . . . . . 562 THR CA . 26757 1 88 . 1 1 35 35 THR N N 15 118.601 0.023 . . . . . . . 562 THR N . 26757 1 89 . 1 1 36 36 LEU H H 1 8.570 0.014 . . . . . . . 563 LEU H . 26757 1 90 . 1 1 36 36 LEU CA C 13 54.766 0.014 . . . . . . . 563 LEU CA . 26757 1 91 . 1 1 36 36 LEU N N 15 122.456 0.000 . . . . . . . 563 LEU N . 26757 1 92 . 1 1 37 37 ASN H H 1 8.380 0.000 . . . . . . . 564 ASN H . 26757 1 93 . 1 1 37 37 ASN CA C 13 52.651 0.046 . . . . . . . 564 ASN CA . 26757 1 94 . 1 1 37 37 ASN N N 15 121.012 0.000 . . . . . . . 564 ASN N . 26757 1 95 . 1 1 38 38 MET H H 1 8.005 0.002 . . . . . . . 565 MET H . 26757 1 96 . 1 1 38 38 MET HE1 H 1 1.910 0.000 . . . . . . . 565 MET HE . 26757 1 97 . 1 1 38 38 MET HE2 H 1 1.910 0.000 . . . . . . . 565 MET HE . 26757 1 98 . 1 1 38 38 MET HE3 H 1 1.910 0.000 . . . . . . . 565 MET HE . 26757 1 99 . 1 1 38 38 MET CA C 13 54.662 0.000 . . . . . . . 565 MET CA . 26757 1 100 . 1 1 38 38 MET CE C 13 14.978 0.000 . . . . . . . 565 MET CE . 26757 1 101 . 1 1 38 38 MET N N 15 119.510 0.000 . . . . . . . 565 MET N . 26757 1 102 . 1 1 39 39 LEU H H 1 8.417 0.007 . . . . . . . 566 LEU H . 26757 1 103 . 1 1 39 39 LEU CA C 13 55.088 0.075 . . . . . . . 566 LEU CA . 26757 1 104 . 1 1 39 39 LEU N N 15 123.777 0.000 . . . . . . . 566 LEU N . 26757 1 105 . 1 1 40 40 GLY H H 1 9.306 0.005 . . . . . . . 567 GLY H . 26757 1 106 . 1 1 40 40 GLY CA C 13 44.610 0.053 . . . . . . . 567 GLY CA . 26757 1 107 . 1 1 40 40 GLY N N 15 108.829 0.033 . . . . . . . 567 GLY N . 26757 1 108 . 1 1 41 41 GLY H H 1 8.325 0.001 . . . . . . . 568 GLY H . 26757 1 109 . 1 1 41 41 GLY CA C 13 44.928 0.138 . . . . . . . 568 GLY CA . 26757 1 110 . 1 1 41 41 GLY N N 15 107.577 0.006 . . . . . . . 568 GLY N . 26757 1 111 . 1 1 42 42 ARG H H 1 7.032 0.011 . . . . . . . 569 ARG H . 26757 1 112 . 1 1 42 42 ARG CA C 13 56.752 0.019 . . . . . . . 569 ARG CA . 26757 1 113 . 1 1 42 42 ARG N N 15 120.580 0.000 . . . . . . . 569 ARG N . 26757 1 114 . 1 1 43 43 GLN H H 1 8.763 0.005 . . . . . . . 570 GLN H . 26757 1 115 . 1 1 43 43 GLN CA C 13 55.461 0.081 . . . . . . . 570 GLN CA . 26757 1 116 . 1 1 43 43 GLN N N 15 121.923 0.020 . . . . . . . 570 GLN N . 26757 1 117 . 1 1 44 44 VAL H H 1 8.609 0.012 . . . . . . . 571 VAL H . 26757 1 118 . 1 1 44 44 VAL CA C 13 64.117 0.007 . . . . . . . 571 VAL CA . 26757 1 119 . 1 1 44 44 VAL N N 15 123.035 0.020 . . . . . . . 571 VAL N . 26757 1 120 . 1 1 45 45 ILE H H 1 7.558 0.009 . . . . . . . 572 ILE H . 26757 1 121 . 1 1 45 45 ILE CA C 13 64.032 0.000 . . . . . . . 572 ILE CA . 26757 1 122 . 1 1 45 45 ILE N N 15 121.314 0.003 . . . . . . . 572 ILE N . 26757 1 123 . 1 1 46 46 ALA CA C 13 51.915 0.000 . . . . . . . 573 ALA CA . 26757 1 124 . 1 1 47 47 ALA H H 1 8.294 0.009 . . . . . . . 574 ALA H . 26757 1 125 . 1 1 47 47 ALA CA C 13 51.221 0.056 . . . . . . . 574 ALA CA . 26757 1 126 . 1 1 47 47 ALA N N 15 123.180 0.019 . . . . . . . 574 ALA N . 26757 1 127 . 1 1 48 48 VAL H H 1 8.136 0.006 . . . . . . . 575 VAL H . 26757 1 128 . 1 1 48 48 VAL CA C 13 63.952 0.000 . . . . . . . 575 VAL CA . 26757 1 129 . 1 1 48 48 VAL N N 15 120.885 0.000 . . . . . . . 575 VAL N . 26757 1 130 . 1 1 49 49 LYS H H 1 6.796 0.022 . . . . . . . 576 LYS H . 26757 1 131 . 1 1 49 49 LYS CA C 13 56.886 0.153 . . . . . . . 576 LYS CA . 26757 1 132 . 1 1 49 49 LYS N N 15 118.502 0.000 . . . . . . . 576 LYS N . 26757 1 133 . 1 1 50 50 TRP H H 1 7.667 0.009 . . . . . . . 577 TRP H . 26757 1 134 . 1 1 50 50 TRP HE1 H 1 10.522 0.000 . . . . . . . 577 TRP HE1 . 26757 1 135 . 1 1 50 50 TRP CA C 13 57.898 0.045 . . . . . . . 577 TRP CA . 26757 1 136 . 1 1 50 50 TRP N N 15 121.291 0.000 . . . . . . . 577 TRP N . 26757 1 137 . 1 1 50 50 TRP NE1 N 15 132.619 0.000 . . . . . . . 577 TRP NE1 . 26757 1 138 . 1 1 51 51 ALA H H 1 8.427 0.016 . . . . . . . 578 ALA H . 26757 1 139 . 1 1 51 51 ALA CA C 13 50.810 0.049 . . . . . . . 578 ALA CA . 26757 1 140 . 1 1 51 51 ALA N N 15 121.328 0.000 . . . . . . . 578 ALA N . 26757 1 141 . 1 1 52 52 LYS H H 1 7.335 0.014 . . . . . . . 579 LYS H . 26757 1 142 . 1 1 52 52 LYS CA C 13 56.105 0.045 . . . . . . . 579 LYS CA . 26757 1 143 . 1 1 52 52 LYS N N 15 110.406 0.000 . . . . . . . 579 LYS N . 26757 1 144 . 1 1 53 53 ALA H H 1 7.458 0.004 . . . . . . . 580 ALA H . 26757 1 145 . 1 1 53 53 ALA CA C 13 48.198 0.052 . . . . . . . 580 ALA CA . 26757 1 146 . 1 1 53 53 ALA N N 15 123.219 0.026 . . . . . . . 580 ALA N . 26757 1 147 . 1 1 54 54 ILE H H 1 7.096 0.008 . . . . . . . 581 ILE H . 26757 1 148 . 1 1 54 54 ILE CA C 13 56.419 0.000 . . . . . . . 581 ILE CA . 26757 1 149 . 1 1 54 54 ILE N N 15 124.341 0.000 . . . . . . . 581 ILE N . 26757 1 150 . 1 1 55 55 PRO CA C 13 62.027 0.000 . . . . . . . 582 PRO CA . 26757 1 151 . 1 1 56 56 GLY H H 1 8.758 0.001 . . . . . . . 583 GLY H . 26757 1 152 . 1 1 56 56 GLY CA C 13 42.764 0.029 . . . . . . . 583 GLY CA . 26757 1 153 . 1 1 56 56 GLY N N 15 114.020 0.009 . . . . . . . 583 GLY N . 26757 1 154 . 1 1 57 57 PHE H H 1 7.982 0.006 . . . . . . . 584 PHE H . 26757 1 155 . 1 1 57 57 PHE CA C 13 60.159 0.026 . . . . . . . 584 PHE CA . 26757 1 156 . 1 1 57 57 PHE N N 15 123.172 0.000 . . . . . . . 584 PHE N . 26757 1 157 . 1 1 58 58 ARG H H 1 8.415 0.004 . . . . . . . 585 ARG H . 26757 1 158 . 1 1 58 58 ARG CA C 13 53.507 0.025 . . . . . . . 585 ARG CA . 26757 1 159 . 1 1 58 58 ARG N N 15 111.882 0.017 . . . . . . . 585 ARG N . 26757 1 160 . 1 1 59 59 ASN H H 1 7.343 0.005 . . . . . . . 586 ASN H . 26757 1 161 . 1 1 59 59 ASN CA C 13 51.102 0.018 . . . . . . . 586 ASN CA . 26757 1 162 . 1 1 59 59 ASN N N 15 115.890 0.011 . . . . . . . 586 ASN N . 26757 1 163 . 1 1 60 60 LEU H H 1 7.059 0.006 . . . . . . . 587 LEU H . 26757 1 164 . 1 1 60 60 LEU CA C 13 51.362 0.027 . . . . . . . 587 LEU CA . 26757 1 165 . 1 1 60 60 LEU N N 15 120.252 0.005 . . . . . . . 587 LEU N . 26757 1 166 . 1 1 61 61 HIS H H 1 8.051 0.005 . . . . . . . 588 HIS H . 26757 1 167 . 1 1 61 61 HIS CA C 13 56.079 0.116 . . . . . . . 588 HIS CA . 26757 1 168 . 1 1 61 61 HIS N N 15 123.564 0.000 . . . . . . . 588 HIS N . 26757 1 169 . 1 1 62 62 LEU H H 1 8.404 0.003 . . . . . . . 589 LEU H . 26757 1 170 . 1 1 62 62 LEU CA C 13 55.775 0.080 . . . . . . . 589 LEU CA . 26757 1 171 . 1 1 62 62 LEU N N 15 131.972 0.022 . . . . . . . 589 LEU N . 26757 1 172 . 1 1 63 63 ASP H H 1 11.437 0.007 . . . . . . . 590 ASP H . 26757 1 173 . 1 1 63 63 ASP CA C 13 54.778 0.026 . . . . . . . 590 ASP CA . 26757 1 174 . 1 1 63 63 ASP N N 15 121.257 0.000 . . . . . . . 590 ASP N . 26757 1 175 . 1 1 64 64 ASP H H 1 7.302 0.001 . . . . . . . 591 ASP H . 26757 1 176 . 1 1 64 64 ASP CA C 13 53.659 0.017 . . . . . . . 591 ASP CA . 26757 1 177 . 1 1 64 64 ASP N N 15 121.813 0.012 . . . . . . . 591 ASP N . 26757 1 178 . 1 1 65 65 GLN H H 1 7.704 0.007 . . . . . . . 592 GLN H . 26757 1 179 . 1 1 65 65 GLN CA C 13 56.329 0.127 . . . . . . . 592 GLN CA . 26757 1 180 . 1 1 65 65 GLN N N 15 120.154 0.013 . . . . . . . 592 GLN N . 26757 1 181 . 1 1 66 66 MET H H 1 7.702 0.006 . . . . . . . 593 MET H . 26757 1 182 . 1 1 66 66 MET HE1 H 1 1.986 0.000 . . . . . . . 593 MET HE . 26757 1 183 . 1 1 66 66 MET HE2 H 1 1.986 0.000 . . . . . . . 593 MET HE . 26757 1 184 . 1 1 66 66 MET HE3 H 1 1.986 0.000 . . . . . . . 593 MET HE . 26757 1 185 . 1 1 66 66 MET CA C 13 56.233 0.230 . . . . . . . 593 MET CA . 26757 1 186 . 1 1 66 66 MET CE C 13 14.568 0.000 . . . . . . . 593 MET CE . 26757 1 187 . 1 1 66 66 MET N N 15 115.158 0.000 . . . . . . . 593 MET N . 26757 1 188 . 1 1 67 67 THR H H 1 8.082 0.016 . . . . . . . 594 THR H . 26757 1 189 . 1 1 67 67 THR CA C 13 56.577 0.000 . . . . . . . 594 THR CA . 26757 1 190 . 1 1 67 67 THR N N 15 113.648 0.000 . . . . . . . 594 THR N . 26757 1 191 . 1 1 68 68 LEU H H 1 8.747 0.010 . . . . . . . 595 LEU H . 26757 1 192 . 1 1 68 68 LEU CA C 13 55.765 0.116 . . . . . . . 595 LEU CA . 26757 1 193 . 1 1 68 68 LEU N N 15 114.848 0.000 . . . . . . . 595 LEU N . 26757 1 194 . 1 1 69 69 LEU H H 1 7.440 0.013 . . . . . . . 596 LEU H . 26757 1 195 . 1 1 69 69 LEU CA C 13 55.451 0.071 . . . . . . . 596 LEU CA . 26757 1 196 . 1 1 69 69 LEU N N 15 120.315 0.000 . . . . . . . 596 LEU N . 26757 1 197 . 1 1 70 70 GLN H H 1 8.178 0.010 . . . . . . . 597 GLN H . 26757 1 198 . 1 1 70 70 GLN CA C 13 56.239 0.000 . . . . . . . 597 GLN CA . 26757 1 199 . 1 1 70 70 GLN N N 15 116.963 0.000 . . . . . . . 597 GLN N . 26757 1 200 . 1 1 71 71 TYR H H 1 8.029 0.000 . . . . . . . 598 TYR H . 26757 1 201 . 1 1 71 71 TYR CA C 13 52.241 0.000 . . . . . . . 598 TYR CA . 26757 1 202 . 1 1 71 71 TYR N N 15 115.723 0.000 . . . . . . . 598 TYR N . 26757 1 203 . 1 1 72 72 SER H H 1 7.329 0.004 . . . . . . . 599 SER H . 26757 1 204 . 1 1 72 72 SER CA C 13 58.427 0.019 . . . . . . . 599 SER CA . 26757 1 205 . 1 1 72 72 SER N N 15 116.901 0.000 . . . . . . . 599 SER N . 26757 1 206 . 1 1 73 73 TRP H H 1 6.504 0.005 . . . . . . . 600 TRP H . 26757 1 207 . 1 1 73 73 TRP HE1 H 1 10.286 0.000 . . . . . . . 600 TRP HE1 . 26757 1 208 . 1 1 73 73 TRP CA C 13 53.952 0.000 . . . . . . . 600 TRP CA . 26757 1 209 . 1 1 73 73 TRP N N 15 121.274 0.013 . . . . . . . 600 TRP N . 26757 1 210 . 1 1 73 73 TRP NE1 N 15 131.019 0.000 . . . . . . . 600 TRP NE1 . 26757 1 211 . 1 1 74 74 MET HE1 H 1 1.610 0.000 . . . . . . . 601 MET HE . 26757 1 212 . 1 1 74 74 MET HE2 H 1 1.610 0.000 . . . . . . . 601 MET HE . 26757 1 213 . 1 1 74 74 MET HE3 H 1 1.610 0.000 . . . . . . . 601 MET HE . 26757 1 214 . 1 1 74 74 MET CA C 13 54.880 0.000 . . . . . . . 601 MET CA . 26757 1 215 . 1 1 74 74 MET CE C 13 16.958 0.000 . . . . . . . 601 MET CE . 26757 1 216 . 1 1 75 75 SER H H 1 8.184 0.006 . . . . . . . 602 SER H . 26757 1 217 . 1 1 75 75 SER CA C 13 53.414 0.000 . . . . . . . 602 SER CA . 26757 1 218 . 1 1 75 75 SER N N 15 116.246 0.000 . . . . . . . 602 SER N . 26757 1 219 . 1 1 76 76 LEU H H 1 8.739 0.008 . . . . . . . 603 LEU H . 26757 1 220 . 1 1 76 76 LEU CA C 13 51.806 0.000 . . . . . . . 603 LEU CA . 26757 1 221 . 1 1 76 76 LEU N N 15 123.150 0.024 . . . . . . . 603 LEU N . 26757 1 222 . 1 1 77 77 MET H H 1 0.000 0.000 . . . . . . . 604 MET H . 26757 1 223 . 1 1 77 77 MET HE1 H 1 1.919 0.000 . . . . . . . 604 MET HE . 26757 1 224 . 1 1 77 77 MET HE2 H 1 1.919 0.000 . . . . . . . 604 MET HE . 26757 1 225 . 1 1 77 77 MET HE3 H 1 1.919 0.000 . . . . . . . 604 MET HE . 26757 1 226 . 1 1 77 77 MET CA C 13 55.907 0.000 . . . . . . . 604 MET CA . 26757 1 227 . 1 1 77 77 MET CE C 13 17.957 0.000 . . . . . . . 604 MET CE . 26757 1 228 . 1 1 77 77 MET N N 15 0.000 0.000 . . . . . . . 604 MET N . 26757 1 229 . 1 1 78 78 ALA H H 1 8.238 0.010 . . . . . . . 605 ALA H . 26757 1 230 . 1 1 78 78 ALA CA C 13 54.755 0.067 . . . . . . . 605 ALA CA . 26757 1 231 . 1 1 78 78 ALA N N 15 121.290 0.000 . . . . . . . 605 ALA N . 26757 1 232 . 1 1 79 79 PHE H H 1 8.368 0.008 . . . . . . . 606 PHE H . 26757 1 233 . 1 1 79 79 PHE CA C 13 58.355 0.082 . . . . . . . 606 PHE CA . 26757 1 234 . 1 1 79 79 PHE N N 15 119.060 0.000 . . . . . . . 606 PHE N . 26757 1 235 . 1 1 80 80 ALA H H 1 7.849 0.007 . . . . . . . 607 ALA H . 26757 1 236 . 1 1 80 80 ALA CA C 13 58.459 0.000 . . . . . . . 607 ALA CA . 26757 1 237 . 1 1 80 80 ALA N N 15 121.076 0.000 . . . . . . . 607 ALA N . 26757 1 238 . 1 1 81 81 LEU H H 1 7.282 0.013 . . . . . . . 608 LEU H . 26757 1 239 . 1 1 81 81 LEU CA C 13 54.599 0.018 . . . . . . . 608 LEU CA . 26757 1 240 . 1 1 81 81 LEU N N 15 124.268 0.000 . . . . . . . 608 LEU N . 26757 1 241 . 1 1 82 82 GLY H H 1 8.131 0.008 . . . . . . . 609 GLY H . 26757 1 242 . 1 1 82 82 GLY CA C 13 43.660 0.016 . . . . . . . 609 GLY CA . 26757 1 243 . 1 1 82 82 GLY N N 15 111.659 0.006 . . . . . . . 609 GLY N . 26757 1 244 . 1 1 83 83 TRP H H 1 7.996 0.013 . . . . . . . 610 TRP H . 26757 1 245 . 1 1 83 83 TRP HE1 H 1 10.108 0.000 . . . . . . . 610 TRP HE1 . 26757 1 246 . 1 1 83 83 TRP CA C 13 57.692 0.064 . . . . . . . 610 TRP CA . 26757 1 247 . 1 1 83 83 TRP N N 15 124.816 0.000 . . . . . . . 610 TRP N . 26757 1 248 . 1 1 83 83 TRP NE1 N 15 130.018 0.000 . . . . . . . 610 TRP NE1 . 26757 1 249 . 1 1 84 84 ARG H H 1 8.263 0.008 . . . . . . . 611 ARG H . 26757 1 250 . 1 1 84 84 ARG CA C 13 56.825 0.145 . . . . . . . 611 ARG CA . 26757 1 251 . 1 1 84 84 ARG N N 15 116.260 0.019 . . . . . . . 611 ARG N . 26757 1 252 . 1 1 85 85 SER H H 1 7.703 0.010 . . . . . . . 612 SER H . 26757 1 253 . 1 1 85 85 SER CA C 13 58.795 0.000 . . . . . . . 612 SER CA . 26757 1 254 . 1 1 85 85 SER N N 15 113.977 0.000 . . . . . . . 612 SER N . 26757 1 255 . 1 1 87 87 ARG H H 1 7.909 0.000 . . . . . . . 614 ARG H . 26757 1 256 . 1 1 87 87 ARG CA C 13 57.039 0.000 . . . . . . . 614 ARG CA . 26757 1 257 . 1 1 87 87 ARG N N 15 121.525 0.000 . . . . . . . 614 ARG N . 26757 1 258 . 1 1 88 88 GLN H H 1 8.009 0.006 . . . . . . . 615 GLN H . 26757 1 259 . 1 1 88 88 GLN CA C 13 56.236 0.003 . . . . . . . 615 GLN CA . 26757 1 260 . 1 1 88 88 GLN N N 15 121.769 0.000 . . . . . . . 615 GLN N . 26757 1 261 . 1 1 89 89 SER H H 1 8.212 0.021 . . . . . . . 616 SER H . 26757 1 262 . 1 1 89 89 SER CA C 13 59.257 0.000 . . . . . . . 616 SER CA . 26757 1 263 . 1 1 89 89 SER N N 15 120.647 0.018 . . . . . . . 616 SER N . 26757 1 264 . 1 1 90 90 SER H H 1 8.023 0.000 . . . . . . . 617 SER H . 26757 1 265 . 1 1 90 90 SER CA C 13 56.680 0.000 . . . . . . . 617 SER CA . 26757 1 266 . 1 1 90 90 SER N N 15 119.052 0.000 . . . . . . . 617 SER N . 26757 1 267 . 1 1 91 91 ALA H H 1 8.025 0.010 . . . . . . . 618 ALA H . 26757 1 268 . 1 1 91 91 ALA CA C 13 56.105 0.000 . . . . . . . 618 ALA CA . 26757 1 269 . 1 1 91 91 ALA N N 15 122.396 0.000 . . . . . . . 618 ALA N . 26757 1 270 . 1 1 92 92 ASN H H 1 7.933 0.015 . . . . . . . 619 ASN H . 26757 1 271 . 1 1 92 92 ASN CA C 13 51.753 0.040 . . . . . . . 619 ASN CA . 26757 1 272 . 1 1 92 92 ASN N N 15 120.078 0.000 . . . . . . . 619 ASN N . 26757 1 273 . 1 1 93 93 LEU H H 1 7.430 0.011 . . . . . . . 620 LEU H . 26757 1 274 . 1 1 93 93 LEU CA C 13 54.846 0.131 . . . . . . . 620 LEU CA . 26757 1 275 . 1 1 93 93 LEU N N 15 119.527 0.000 . . . . . . . 620 LEU N . 26757 1 276 . 1 1 94 94 LEU H H 1 7.485 0.000 . . . . . . . 621 LEU H . 26757 1 277 . 1 1 94 94 LEU CA C 13 55.500 0.000 . . . . . . . 621 LEU CA . 26757 1 278 . 1 1 94 94 LEU N N 15 119.301 0.019 . . . . . . . 621 LEU N . 26757 1 279 . 1 1 95 95 CYS H H 1 8.699 0.001 . . . . . . . 622 CYS H . 26757 1 280 . 1 1 95 95 CYS CA C 13 56.750 0.115 . . . . . . . 622 CYS CA . 26757 1 281 . 1 1 95 95 CYS N N 15 118.914 0.020 . . . . . . . 622 CYS N . 26757 1 282 . 1 1 96 96 PHE H H 1 8.880 0.001 . . . . . . . 623 PHE H . 26757 1 283 . 1 1 96 96 PHE CA C 13 56.949 0.000 . . . . . . . 623 PHE CA . 26757 1 284 . 1 1 96 96 PHE N N 15 116.230 0.000 . . . . . . . 623 PHE N . 26757 1 285 . 1 1 97 97 ALA H H 1 6.669 0.003 . . . . . . . 624 ALA H . 26757 1 286 . 1 1 97 97 ALA CA C 13 55.418 0.000 . . . . . . . 624 ALA CA . 26757 1 287 . 1 1 97 97 ALA N N 15 121.713 0.021 . . . . . . . 624 ALA N . 26757 1 288 . 1 1 98 98 PRO CA C 13 61.755 0.000 . . . . . . . 625 PRO CA . 26757 1 289 . 1 1 99 99 ASP H H 1 8.506 0.015 . . . . . . . 626 ASP H . 26757 1 290 . 1 1 99 99 ASP CA C 13 48.987 0.041 . . . . . . . 626 ASP CA . 26757 1 291 . 1 1 99 99 ASP N N 15 109.866 0.000 . . . . . . . 626 ASP N . 26757 1 292 . 1 1 100 100 LEU H H 1 7.753 0.006 . . . . . . . 627 LEU H . 26757 1 293 . 1 1 100 100 LEU CA C 13 52.872 0.042 . . . . . . . 627 LEU CA . 26757 1 294 . 1 1 100 100 LEU N N 15 123.344 0.002 . . . . . . . 627 LEU N . 26757 1 295 . 1 1 101 101 ILE H H 1 8.159 0.004 . . . . . . . 628 ILE H . 26757 1 296 . 1 1 101 101 ILE CA C 13 56.262 0.030 . . . . . . . 628 ILE CA . 26757 1 297 . 1 1 101 101 ILE N N 15 126.798 0.012 . . . . . . . 628 ILE N . 26757 1 298 . 1 1 102 102 ILE H H 1 8.973 0.009 . . . . . . . 629 ILE H . 26757 1 299 . 1 1 102 102 ILE CA C 13 57.207 0.011 . . . . . . . 629 ILE CA . 26757 1 300 . 1 1 102 102 ILE N N 15 129.382 0.017 . . . . . . . 629 ILE N . 26757 1 301 . 1 1 103 103 ASN H H 1 6.905 0.009 . . . . . . . 630 ASN H . 26757 1 302 . 1 1 103 103 ASN CA C 13 47.814 0.013 . . . . . . . 630 ASN CA . 26757 1 303 . 1 1 103 103 ASN N N 15 126.667 0.012 . . . . . . . 630 ASN N . 26757 1 304 . 1 1 104 104 GLU H H 1 8.972 0.004 . . . . . . . 631 GLU H . 26757 1 305 . 1 1 104 104 GLU CA C 13 57.705 0.051 . . . . . . . 631 GLU CA . 26757 1 306 . 1 1 104 104 GLU N N 15 119.922 0.021 . . . . . . . 631 GLU N . 26757 1 307 . 1 1 105 105 GLN H H 1 7.799 0.003 . . . . . . . 632 GLN H . 26757 1 308 . 1 1 105 105 GLN CA C 13 56.036 0.016 . . . . . . . 632 GLN CA . 26757 1 309 . 1 1 105 105 GLN N N 15 117.652 0.004 . . . . . . . 632 GLN N . 26757 1 310 . 1 1 106 106 ARG H H 1 7.932 0.002 . . . . . . . 633 ARG H . 26757 1 311 . 1 1 106 106 ARG CA C 13 56.194 0.160 . . . . . . . 633 ARG CA . 26757 1 312 . 1 1 106 106 ARG N N 15 120.522 0.021 . . . . . . . 633 ARG N . 26757 1 313 . 1 1 107 107 MET H H 1 7.928 0.005 . . . . . . . 634 MET H . 26757 1 314 . 1 1 107 107 MET HE1 H 1 1.843 0.000 . . . . . . . 634 MET HE . 26757 1 315 . 1 1 107 107 MET HE2 H 1 1.843 0.000 . . . . . . . 634 MET HE . 26757 1 316 . 1 1 107 107 MET HE3 H 1 1.843 0.000 . . . . . . . 634 MET HE . 26757 1 317 . 1 1 107 107 MET CA C 13 54.349 0.179 . . . . . . . 634 MET CA . 26757 1 318 . 1 1 107 107 MET CE C 13 14.913 0.000 . . . . . . . 634 MET CE . 26757 1 319 . 1 1 107 107 MET N N 15 117.044 0.021 . . . . . . . 634 MET N . 26757 1 320 . 1 1 108 108 THR H H 1 7.239 0.003 . . . . . . . 635 THR H . 26757 1 321 . 1 1 108 108 THR CA C 13 59.378 0.058 . . . . . . . 635 THR CA . 26757 1 322 . 1 1 108 108 THR N N 15 107.464 0.020 . . . . . . . 635 THR N . 26757 1 323 . 1 1 109 109 LEU H H 1 7.001 0.008 . . . . . . . 636 LEU H . 26757 1 324 . 1 1 109 109 LEU CA C 13 51.027 0.000 . . . . . . . 636 LEU CA . 26757 1 325 . 1 1 109 109 LEU N N 15 125.501 0.017 . . . . . . . 636 LEU N . 26757 1 326 . 1 1 110 110 PRO CA C 13 61.461 0.073 . . . . . . . 637 PRO CA . 26757 1 327 . 1 1 111 111 CYS H H 1 8.949 0.004 . . . . . . . 638 CYS H . 26757 1 328 . 1 1 111 111 CYS CA C 13 59.106 0.035 . . . . . . . 638 CYS CA . 26757 1 329 . 1 1 111 111 CYS N N 15 114.833 0.027 . . . . . . . 638 CYS N . 26757 1 330 . 1 1 112 112 MET H H 1 7.792 0.004 . . . . . . . 639 MET H . 26757 1 331 . 1 1 112 112 MET HE1 H 1 1.608 0.000 . . . . . . . 639 MET HE . 26757 1 332 . 1 1 112 112 MET HE2 H 1 1.608 0.000 . . . . . . . 639 MET HE . 26757 1 333 . 1 1 112 112 MET HE3 H 1 1.608 0.000 . . . . . . . 639 MET HE . 26757 1 334 . 1 1 112 112 MET CA C 13 53.308 0.069 . . . . . . . 639 MET CA . 26757 1 335 . 1 1 112 112 MET CE C 13 13.063 0.000 . . . . . . . 639 MET CE . 26757 1 336 . 1 1 112 112 MET N N 15 120.365 0.030 . . . . . . . 639 MET N . 26757 1 337 . 1 1 113 113 TYR H H 1 8.819 0.004 . . . . . . . 640 TYR H . 26757 1 338 . 1 1 113 113 TYR CA C 13 60.079 0.077 . . . . . . . 640 TYR CA . 26757 1 339 . 1 1 113 113 TYR N N 15 124.893 0.014 . . . . . . . 640 TYR N . 26757 1 340 . 1 1 114 114 ASP H H 1 8.356 0.014 . . . . . . . 641 ASP H . 26757 1 341 . 1 1 114 114 ASP CA C 13 54.507 0.121 . . . . . . . 641 ASP CA . 26757 1 342 . 1 1 114 114 ASP N N 15 117.072 0.025 . . . . . . . 641 ASP N . 26757 1 343 . 1 1 115 115 GLN H H 1 6.462 0.008 . . . . . . . 642 GLN H . 26757 1 344 . 1 1 115 115 GLN CA C 13 55.093 0.116 . . . . . . . 642 GLN CA . 26757 1 345 . 1 1 115 115 GLN N N 15 112.882 0.006 . . . . . . . 642 GLN N . 26757 1 346 . 1 1 116 116 CYS H H 1 7.939 0.009 . . . . . . . 643 CYS H . 26757 1 347 . 1 1 116 116 CYS CA C 13 59.442 0.063 . . . . . . . 643 CYS CA . 26757 1 348 . 1 1 116 116 CYS N N 15 113.818 0.000 . . . . . . . 643 CYS N . 26757 1 349 . 1 1 117 117 LYS H H 1 8.508 0.003 . . . . . . . 644 LYS H . 26757 1 350 . 1 1 117 117 LYS CA C 13 56.501 0.090 . . . . . . . 644 LYS CA . 26757 1 351 . 1 1 117 117 LYS N N 15 121.623 0.021 . . . . . . . 644 LYS N . 26757 1 352 . 1 1 118 118 HIS H H 1 6.494 0.010 . . . . . . . 645 HIS H . 26757 1 353 . 1 1 118 118 HIS CA C 13 55.219 0.026 . . . . . . . 645 HIS CA . 26757 1 354 . 1 1 118 118 HIS N N 15 118.126 0.011 . . . . . . . 645 HIS N . 26757 1 355 . 1 1 119 119 MET H H 1 6.895 0.009 . . . . . . . 646 MET H . 26757 1 356 . 1 1 119 119 MET HE1 H 1 2.021 0.000 . . . . . . . 646 MET HE . 26757 1 357 . 1 1 119 119 MET HE2 H 1 2.021 0.000 . . . . . . . 646 MET HE . 26757 1 358 . 1 1 119 119 MET HE3 H 1 2.021 0.000 . . . . . . . 646 MET HE . 26757 1 359 . 1 1 119 119 MET CA C 13 55.377 0.092 . . . . . . . 646 MET CA . 26757 1 360 . 1 1 119 119 MET CE C 13 15.954 0.000 . . . . . . . 646 MET CE . 26757 1 361 . 1 1 119 119 MET N N 15 115.306 0.009 . . . . . . . 646 MET N . 26757 1 362 . 1 1 120 120 LEU H H 1 8.130 0.004 . . . . . . . 647 LEU H . 26757 1 363 . 1 1 120 120 LEU CA C 13 53.824 0.073 . . . . . . . 647 LEU CA . 26757 1 364 . 1 1 120 120 LEU N N 15 120.767 0.007 . . . . . . . 647 LEU N . 26757 1 365 . 1 1 121 121 TYR H H 1 7.058 0.008 . . . . . . . 648 TYR H . 26757 1 366 . 1 1 121 121 TYR CA C 13 58.060 0.120 . . . . . . . 648 TYR CA . 26757 1 367 . 1 1 121 121 TYR N N 15 119.380 0.014 . . . . . . . 648 TYR N . 26757 1 368 . 1 1 122 122 VAL H H 1 6.869 0.008 . . . . . . . 649 VAL H . 26757 1 369 . 1 1 122 122 VAL CA C 13 63.687 0.077 . . . . . . . 649 VAL CA . 26757 1 370 . 1 1 122 122 VAL N N 15 116.675 0.014 . . . . . . . 649 VAL N . 26757 1 371 . 1 1 123 123 SER H H 1 7.089 0.008 . . . . . . . 650 SER H . 26757 1 372 . 1 1 123 123 SER CA C 13 58.171 0.034 . . . . . . . 650 SER CA . 26757 1 373 . 1 1 123 123 SER N N 15 111.082 0.002 . . . . . . . 650 SER N . 26757 1 374 . 1 1 124 124 SER H H 1 8.248 0.003 . . . . . . . 651 SER H . 26757 1 375 . 1 1 124 124 SER CA C 13 58.594 0.171 . . . . . . . 651 SER CA . 26757 1 376 . 1 1 124 124 SER N N 15 116.394 0.026 . . . . . . . 651 SER N . 26757 1 377 . 1 1 125 125 GLU H H 1 7.813 0.009 . . . . . . . 652 GLU H . 26757 1 378 . 1 1 125 125 GLU CA C 13 55.005 0.029 . . . . . . . 652 GLU CA . 26757 1 379 . 1 1 125 125 GLU N N 15 123.836 0.024 . . . . . . . 652 GLU N . 26757 1 380 . 1 1 126 126 LEU H H 1 7.554 0.017 . . . . . . . 653 LEU H . 26757 1 381 . 1 1 126 126 LEU CA C 13 55.131 0.184 . . . . . . . 653 LEU CA . 26757 1 382 . 1 1 126 126 LEU N N 15 119.813 0.000 . . . . . . . 653 LEU N . 26757 1 383 . 1 1 127 127 HIS H H 1 7.365 0.010 . . . . . . . 654 HIS H . 26757 1 384 . 1 1 127 127 HIS CA C 13 56.561 0.016 . . . . . . . 654 HIS CA . 26757 1 385 . 1 1 127 127 HIS N N 15 115.839 0.006 . . . . . . . 654 HIS N . 26757 1 386 . 1 1 128 128 ARG H H 1 8.576 0.008 . . . . . . . 655 ARG H . 26757 1 387 . 1 1 128 128 ARG CA C 13 56.437 0.116 . . . . . . . 655 ARG CA . 26757 1 388 . 1 1 128 128 ARG N N 15 123.981 0.000 . . . . . . . 655 ARG N . 26757 1 389 . 1 1 129 129 LEU H H 1 7.699 0.012 . . . . . . . 656 LEU H . 26757 1 390 . 1 1 129 129 LEU CA C 13 56.796 0.019 . . . . . . . 656 LEU CA . 26757 1 391 . 1 1 129 129 LEU N N 15 114.979 0.000 . . . . . . . 656 LEU N . 26757 1 392 . 1 1 130 130 GLN H H 1 7.794 0.013 . . . . . . . 657 GLN H . 26757 1 393 . 1 1 130 130 GLN CA C 13 52.747 0.085 . . . . . . . 657 GLN CA . 26757 1 394 . 1 1 130 130 GLN N N 15 121.143 0.014 . . . . . . . 657 GLN N . 26757 1 395 . 1 1 131 131 VAL H H 1 6.944 0.009 . . . . . . . 658 VAL H . 26757 1 396 . 1 1 131 131 VAL CA C 13 61.187 0.063 . . . . . . . 658 VAL CA . 26757 1 397 . 1 1 131 131 VAL N N 15 120.002 0.002 . . . . . . . 658 VAL N . 26757 1 398 . 1 1 132 132 SER H H 1 9.438 0.007 . . . . . . . 659 SER H . 26757 1 399 . 1 1 132 132 SER CA C 13 53.889 0.018 . . . . . . . 659 SER CA . 26757 1 400 . 1 1 132 132 SER N N 15 125.980 0.000 . . . . . . . 659 SER N . 26757 1 401 . 1 1 133 133 TYR H H 1 9.274 0.002 . . . . . . . 660 TYR H . 26757 1 402 . 1 1 133 133 TYR CA C 13 56.834 0.000 . . . . . . . 660 TYR CA . 26757 1 403 . 1 1 133 133 TYR N N 15 122.880 0.013 . . . . . . . 660 TYR N . 26757 1 404 . 1 1 134 134 GLU H H 1 8.901 0.007 . . . . . . . 661 GLU H . 26757 1 405 . 1 1 134 134 GLU CA C 13 57.977 0.048 . . . . . . . 661 GLU CA . 26757 1 406 . 1 1 134 134 GLU N N 15 116.236 0.018 . . . . . . . 661 GLU N . 26757 1 407 . 1 1 135 135 GLU H H 1 7.397 0.001 . . . . . . . 662 GLU H . 26757 1 408 . 1 1 135 135 GLU CA C 13 56.730 0.085 . . . . . . . 662 GLU CA . 26757 1 409 . 1 1 135 135 GLU N N 15 117.672 0.007 . . . . . . . 662 GLU N . 26757 1 410 . 1 1 136 136 TYR H H 1 8.444 0.015 . . . . . . . 663 TYR H . 26757 1 411 . 1 1 136 136 TYR CA C 13 57.850 0.004 . . . . . . . 663 TYR CA . 26757 1 412 . 1 1 136 136 TYR N N 15 121.123 0.000 . . . . . . . 663 TYR N . 26757 1 413 . 1 1 137 137 LEU H H 1 8.274 0.000 . . . . . . . 664 LEU H . 26757 1 414 . 1 1 137 137 LEU CA C 13 53.949 0.041 . . . . . . . 664 LEU CA . 26757 1 415 . 1 1 137 137 LEU N N 15 119.587 0.000 . . . . . . . 664 LEU N . 26757 1 416 . 1 1 138 138 CYS H H 1 7.241 0.011 . . . . . . . 665 CYS H . 26757 1 417 . 1 1 138 138 CYS CA C 13 60.933 0.000 . . . . . . . 665 CYS CA . 26757 1 418 . 1 1 138 138 CYS N N 15 117.939 0.005 . . . . . . . 665 CYS N . 26757 1 419 . 1 1 139 139 MET H H 1 8.598 0.008 . . . . . . . 666 MET H . 26757 1 420 . 1 1 139 139 MET HE1 H 1 2.022 0.000 . . . . . . . 666 MET HE . 26757 1 421 . 1 1 139 139 MET HE2 H 1 2.022 0.000 . . . . . . . 666 MET HE . 26757 1 422 . 1 1 139 139 MET HE3 H 1 2.022 0.000 . . . . . . . 666 MET HE . 26757 1 423 . 1 1 139 139 MET CA C 13 56.730 0.006 . . . . . . . 666 MET CA . 26757 1 424 . 1 1 139 139 MET CE C 13 15.031 0.000 . . . . . . . 666 MET CE . 26757 1 425 . 1 1 139 139 MET N N 15 120.004 0.029 . . . . . . . 666 MET N . 26757 1 426 . 1 1 140 140 LYS H H 1 8.660 0.028 . . . . . . . 667 LYS H . 26757 1 427 . 1 1 140 140 LYS CA C 13 55.451 0.063 . . . . . . . 667 LYS CA . 26757 1 428 . 1 1 140 140 LYS N N 15 118.975 0.000 . . . . . . . 667 LYS N . 26757 1 429 . 1 1 141 141 THR H H 1 7.547 0.000 . . . . . . . 668 THR H . 26757 1 430 . 1 1 141 141 THR CA C 13 61.486 0.000 . . . . . . . 668 THR CA . 26757 1 431 . 1 1 141 141 THR N N 15 108.285 0.000 . . . . . . . 668 THR N . 26757 1 432 . 1 1 142 142 LEU H H 1 7.291 0.012 . . . . . . . 669 LEU H . 26757 1 433 . 1 1 142 142 LEU CA C 13 54.846 0.094 . . . . . . . 669 LEU CA . 26757 1 434 . 1 1 142 142 LEU N N 15 118.773 0.000 . . . . . . . 669 LEU N . 26757 1 435 . 1 1 143 143 LEU H H 1 7.670 0.004 . . . . . . . 670 LEU H . 26757 1 436 . 1 1 143 143 LEU CA C 13 54.935 0.049 . . . . . . . 670 LEU CA . 26757 1 437 . 1 1 143 143 LEU N N 15 122.826 0.018 . . . . . . . 670 LEU N . 26757 1 438 . 1 1 144 144 LEU H H 1 7.029 0.010 . . . . . . . 671 LEU H . 26757 1 439 . 1 1 144 144 LEU CA C 13 53.914 0.000 . . . . . . . 671 LEU CA . 26757 1 440 . 1 1 144 144 LEU N N 15 122.658 0.012 . . . . . . . 671 LEU N . 26757 1 441 . 1 1 145 145 LEU H H 1 6.798 0.001 . . . . . . . 672 LEU H . 26757 1 442 . 1 1 145 145 LEU CA C 13 49.097 0.005 . . . . . . . 672 LEU CA . 26757 1 443 . 1 1 145 145 LEU N N 15 115.441 0.013 . . . . . . . 672 LEU N . 26757 1 444 . 1 1 146 146 SER H H 1 6.957 0.009 . . . . . . . 673 SER H . 26757 1 445 . 1 1 146 146 SER CA C 13 57.751 0.040 . . . . . . . 673 SER CA . 26757 1 446 . 1 1 146 146 SER N N 15 110.467 0.000 . . . . . . . 673 SER N . 26757 1 447 . 1 1 147 147 SER H H 1 8.551 0.005 . . . . . . . 674 SER H . 26757 1 448 . 1 1 147 147 SER CA C 13 55.319 0.028 . . . . . . . 674 SER CA . 26757 1 449 . 1 1 147 147 SER N N 15 119.361 0.008 . . . . . . . 674 SER N . 26757 1 450 . 1 1 148 148 VAL H H 1 8.353 0.018 . . . . . . . 675 VAL H . 26757 1 451 . 1 1 148 148 VAL CA C 13 54.625 0.000 . . . . . . . 675 VAL CA . 26757 1 452 . 1 1 148 148 VAL N N 15 114.402 0.000 . . . . . . . 675 VAL N . 26757 1 453 . 1 1 149 149 PRO CA C 13 63.882 0.072 . . . . . . . 676 PRO CA . 26757 1 454 . 1 1 150 150 LYS H H 1 8.220 0.005 . . . . . . . 677 LYS H . 26757 1 455 . 1 1 150 150 LYS CA C 13 56.870 0.145 . . . . . . . 677 LYS CA . 26757 1 456 . 1 1 150 150 LYS N N 15 119.453 0.031 . . . . . . . 677 LYS N . 26757 1 457 . 1 1 151 151 ASP H H 1 8.247 0.013 . . . . . . . 678 ASP H . 26757 1 458 . 1 1 151 151 ASP CA C 13 50.862 0.043 . . . . . . . 678 ASP CA . 26757 1 459 . 1 1 151 151 ASP N N 15 114.933 0.027 . . . . . . . 678 ASP N . 26757 1 460 . 1 1 152 152 GLY H H 1 7.345 0.004 . . . . . . . 679 GLY H . 26757 1 461 . 1 1 152 152 GLY CA C 13 41.070 0.024 . . . . . . . 679 GLY CA . 26757 1 462 . 1 1 152 152 GLY N N 15 107.369 0.008 . . . . . . . 679 GLY N . 26757 1 463 . 1 1 153 153 LEU H H 1 7.866 0.005 . . . . . . . 680 LEU H . 26757 1 464 . 1 1 153 153 LEU CA C 13 50.405 0.147 . . . . . . . 680 LEU CA . 26757 1 465 . 1 1 153 153 LEU N N 15 119.431 0.000 . . . . . . . 680 LEU N . 26757 1 466 . 1 1 154 154 LYS H H 1 10.656 0.005 . . . . . . . 681 LYS H . 26757 1 467 . 1 1 154 154 LYS CA C 13 56.768 0.029 . . . . . . . 681 LYS CA . 26757 1 468 . 1 1 154 154 LYS N N 15 126.403 0.021 . . . . . . . 681 LYS N . 26757 1 469 . 1 1 155 155 SER H H 1 10.630 0.002 . . . . . . . 682 SER H . 26757 1 470 . 1 1 155 155 SER CA C 13 52.256 0.048 . . . . . . . 682 SER CA . 26757 1 471 . 1 1 155 155 SER N N 15 121.788 0.027 . . . . . . . 682 SER N . 26757 1 472 . 1 1 156 156 GLN H H 1 6.779 0.018 . . . . . . . 683 GLN H . 26757 1 473 . 1 1 156 156 GLN CA C 13 56.169 0.026 . . . . . . . 683 GLN CA . 26757 1 474 . 1 1 156 156 GLN N N 15 120.635 0.000 . . . . . . . 683 GLN N . 26757 1 475 . 1 1 157 157 GLU H H 1 8.564 0.006 . . . . . . . 684 GLU H . 26757 1 476 . 1 1 157 157 GLU CA C 13 56.956 0.038 . . . . . . . 684 GLU CA . 26757 1 477 . 1 1 157 157 GLU N N 15 117.516 0.019 . . . . . . . 684 GLU N . 26757 1 478 . 1 1 158 158 LEU H H 1 7.803 0.001 . . . . . . . 685 LEU H . 26757 1 479 . 1 1 158 158 LEU CA C 13 54.293 0.053 . . . . . . . 685 LEU CA . 26757 1 480 . 1 1 158 158 LEU N N 15 121.747 0.017 . . . . . . . 685 LEU N . 26757 1 481 . 1 1 159 159 PHE H H 1 8.236 0.005 . . . . . . . 686 PHE H . 26757 1 482 . 1 1 159 159 PHE CA C 13 59.128 0.161 . . . . . . . 686 PHE CA . 26757 1 483 . 1 1 159 159 PHE N N 15 120.459 0.000 . . . . . . . 686 PHE N . 26757 1 484 . 1 1 160 160 ASP H H 1 8.643 0.008 . . . . . . . 687 ASP H . 26757 1 485 . 1 1 160 160 ASP CA C 13 54.871 0.015 . . . . . . . 687 ASP CA . 26757 1 486 . 1 1 160 160 ASP N N 15 120.356 0.015 . . . . . . . 687 ASP N . 26757 1 487 . 1 1 161 161 GLU H H 1 7.465 0.009 . . . . . . . 688 GLU H . 26757 1 488 . 1 1 161 161 GLU CA C 13 56.002 0.050 . . . . . . . 688 GLU CA . 26757 1 489 . 1 1 161 161 GLU N N 15 121.392 0.007 . . . . . . . 688 GLU N . 26757 1 490 . 1 1 162 162 ILE H H 1 8.610 0.013 . . . . . . . 689 ILE H . 26757 1 491 . 1 1 162 162 ILE CA C 13 62.827 0.004 . . . . . . . 689 ILE CA . 26757 1 492 . 1 1 162 162 ILE N N 15 124.213 0.000 . . . . . . . 689 ILE N . 26757 1 493 . 1 1 163 163 ARG H H 1 8.737 0.006 . . . . . . . 690 ARG H . 26757 1 494 . 1 1 163 163 ARG CA C 13 57.841 0.050 . . . . . . . 690 ARG CA . 26757 1 495 . 1 1 163 163 ARG N N 15 121.221 0.014 . . . . . . . 690 ARG N . 26757 1 496 . 1 1 164 164 MET H H 1 7.779 0.006 . . . . . . . 691 MET H . 26757 1 497 . 1 1 164 164 MET HE1 H 1 2.036 0.000 . . . . . . . 691 MET HE . 26757 1 498 . 1 1 164 164 MET HE2 H 1 2.036 0.000 . . . . . . . 691 MET HE . 26757 1 499 . 1 1 164 164 MET HE3 H 1 2.036 0.000 . . . . . . . 691 MET HE . 26757 1 500 . 1 1 164 164 MET CA C 13 53.953 0.008 . . . . . . . 691 MET CA . 26757 1 501 . 1 1 164 164 MET CE C 13 13.695 0.000 . . . . . . . 691 MET CE . 26757 1 502 . 1 1 164 164 MET N N 15 116.610 0.013 . . . . . . . 691 MET N . 26757 1 503 . 1 1 165 165 THR H H 1 7.875 0.005 . . . . . . . 692 THR H . 26757 1 504 . 1 1 165 165 THR CA C 13 64.599 0.205 . . . . . . . 692 THR CA . 26757 1 505 . 1 1 165 165 THR N N 15 118.138 0.000 . . . . . . . 692 THR N . 26757 1 506 . 1 1 166 166 TYR H H 1 7.554 0.014 . . . . . . . 693 TYR H . 26757 1 507 . 1 1 166 166 TYR CA C 13 60.751 0.115 . . . . . . . 693 TYR CA . 26757 1 508 . 1 1 166 166 TYR N N 15 120.651 0.000 . . . . . . . 693 TYR N . 26757 1 509 . 1 1 167 167 ILE H H 1 8.382 0.005 . . . . . . . 694 ILE H . 26757 1 510 . 1 1 167 167 ILE CA C 13 64.036 0.001 . . . . . . . 694 ILE CA . 26757 1 511 . 1 1 167 167 ILE N N 15 125.877 0.019 . . . . . . . 694 ILE N . 26757 1 512 . 1 1 168 168 LYS H H 1 7.505 0.007 . . . . . . . 695 LYS H . 26757 1 513 . 1 1 168 168 LYS CA C 13 55.246 0.002 . . . . . . . 695 LYS CA . 26757 1 514 . 1 1 168 168 LYS N N 15 120.920 0.008 . . . . . . . 695 LYS N . 26757 1 515 . 1 1 169 169 GLU H H 1 8.595 0.011 . . . . . . . 696 GLU H . 26757 1 516 . 1 1 169 169 GLU CA C 13 55.909 0.000 . . . . . . . 696 GLU CA . 26757 1 517 . 1 1 169 169 GLU N N 15 122.787 0.014 . . . . . . . 696 GLU N . 26757 1 518 . 1 1 171 171 GLY H H 1 8.310 0.000 . . . . . . . 698 GLY H . 26757 1 519 . 1 1 171 171 GLY CA C 13 44.919 0.012 . . . . . . . 698 GLY CA . 26757 1 520 . 1 1 171 171 GLY N N 15 110.189 0.000 . . . . . . . 698 GLY N . 26757 1 521 . 1 1 172 172 LYS H H 1 7.903 0.006 . . . . . . . 699 LYS H . 26757 1 522 . 1 1 172 172 LYS CA C 13 56.565 0.033 . . . . . . . 699 LYS CA . 26757 1 523 . 1 1 172 172 LYS N N 15 121.522 0.007 . . . . . . . 699 LYS N . 26757 1 524 . 1 1 173 173 ALA H H 1 7.937 0.010 . . . . . . . 700 ALA H . 26757 1 525 . 1 1 173 173 ALA CA C 13 51.710 0.082 . . . . . . . 700 ALA CA . 26757 1 526 . 1 1 173 173 ALA N N 15 123.311 0.021 . . . . . . . 700 ALA N . 26757 1 527 . 1 1 174 174 ILE H H 1 7.881 0.001 . . . . . . . 701 ILE H . 26757 1 528 . 1 1 174 174 ILE CA C 13 61.594 0.019 . . . . . . . 701 ILE CA . 26757 1 529 . 1 1 174 174 ILE N N 15 120.176 0.000 . . . . . . . 701 ILE N . 26757 1 530 . 1 1 175 175 VAL H H 1 7.756 0.009 . . . . . . . 702 VAL H . 26757 1 531 . 1 1 175 175 VAL CA C 13 61.868 0.013 . . . . . . . 702 VAL CA . 26757 1 532 . 1 1 175 175 VAL N N 15 119.052 0.000 . . . . . . . 702 VAL N . 26757 1 533 . 1 1 176 176 LYS H H 1 7.476 0.001 . . . . . . . 703 LYS H . 26757 1 534 . 1 1 176 176 LYS CA C 13 55.103 0.000 . . . . . . . 703 LYS CA . 26757 1 535 . 1 1 176 176 LYS N N 15 120.933 0.000 . . . . . . . 703 LYS N . 26757 1 536 . 1 1 177 177 ARG H H 1 7.407 0.003 . . . . . . . 704 ARG H . 26757 1 537 . 1 1 177 177 ARG CA C 13 53.923 0.000 . . . . . . . 704 ARG CA . 26757 1 538 . 1 1 177 177 ARG N N 15 118.212 0.008 . . . . . . . 704 ARG N . 26757 1 539 . 1 1 178 178 GLU CA C 13 54.084 0.048 . . . . . . . 705 GLU CA . 26757 1 540 . 1 1 179 179 GLY H H 1 8.307 0.005 . . . . . . . 706 GLY H . 26757 1 541 . 1 1 179 179 GLY CA C 13 41.996 0.000 . . . . . . . 706 GLY CA . 26757 1 542 . 1 1 179 179 GLY N N 15 110.185 0.006 . . . . . . . 706 GLY N . 26757 1 543 . 1 1 180 180 ASN H H 1 8.032 0.014 . . . . . . . 707 ASN H . 26757 1 544 . 1 1 180 180 ASN CA C 13 50.390 0.000 . . . . . . . 707 ASN CA . 26757 1 545 . 1 1 180 180 ASN N N 15 115.681 0.009 . . . . . . . 707 ASN N . 26757 1 546 . 1 1 184 184 ASN CA C 13 49.035 0.000 . . . . . . . 711 ASN CA . 26757 1 547 . 1 1 185 185 TRP H H 1 8.342 0.006 . . . . . . . 712 TRP H . 26757 1 548 . 1 1 185 185 TRP HE1 H 1 9.547 0.000 . . . . . . . 712 TRP HE1 . 26757 1 549 . 1 1 185 185 TRP CA C 13 53.280 0.000 . . . . . . . 712 TRP CA . 26757 1 550 . 1 1 185 185 TRP N N 15 126.403 0.000 . . . . . . . 712 TRP N . 26757 1 551 . 1 1 185 185 TRP NE1 N 15 128.412 0.000 . . . . . . . 712 TRP NE1 . 26757 1 552 . 1 1 186 186 GLN H H 1 0.000 0.000 . . . . . . . 713 GLN H . 26757 1 553 . 1 1 186 186 GLN CA C 13 59.377 0.000 . . . . . . . 713 GLN CA . 26757 1 554 . 1 1 186 186 GLN N N 15 0.000 0.000 . . . . . . . 713 GLN N . 26757 1 555 . 1 1 187 187 ARG H H 1 8.032 0.014 . . . . . . . 714 ARG H . 26757 1 556 . 1 1 187 187 ARG CA C 13 56.227 0.044 . . . . . . . 714 ARG CA . 26757 1 557 . 1 1 187 187 ARG N N 15 123.865 0.000 . . . . . . . 714 ARG N . 26757 1 558 . 1 1 188 188 PHE H H 1 8.326 0.001 . . . . . . . 715 PHE H . 26757 1 559 . 1 1 188 188 PHE CA C 13 59.373 0.065 . . . . . . . 715 PHE CA . 26757 1 560 . 1 1 188 188 PHE N N 15 120.936 0.020 . . . . . . . 715 PHE N . 26757 1 561 . 1 1 189 189 TYR H H 1 8.839 0.005 . . . . . . . 716 TYR H . 26757 1 562 . 1 1 189 189 TYR CA C 13 59.350 0.061 . . . . . . . 716 TYR CA . 26757 1 563 . 1 1 189 189 TYR N N 15 123.315 0.022 . . . . . . . 716 TYR N . 26757 1 564 . 1 1 190 190 GLN H H 1 8.269 0.005 . . . . . . . 717 GLN H . 26757 1 565 . 1 1 190 190 GLN CA C 13 56.373 0.016 . . . . . . . 717 GLN CA . 26757 1 566 . 1 1 190 190 GLN N N 15 117.216 0.009 . . . . . . . 717 GLN N . 26757 1 567 . 1 1 191 191 LEU H H 1 8.150 0.010 . . . . . . . 718 LEU H . 26757 1 568 . 1 1 191 191 LEU CA C 13 55.092 0.041 . . . . . . . 718 LEU CA . 26757 1 569 . 1 1 191 191 LEU N N 15 122.857 0.000 . . . . . . . 718 LEU N . 26757 1 570 . 1 1 192 192 THR H H 1 8.082 0.004 . . . . . . . 719 THR H . 26757 1 571 . 1 1 192 192 THR CA C 13 61.949 0.000 . . . . . . . 719 THR CA . 26757 1 572 . 1 1 192 192 THR N N 15 105.151 0.000 . . . . . . . 719 THR N . 26757 1 573 . 1 1 193 193 LYS H H 1 7.848 0.004 . . . . . . . 720 LYS H . 26757 1 574 . 1 1 193 193 LYS CA C 13 55.780 0.109 . . . . . . . 720 LYS CA . 26757 1 575 . 1 1 193 193 LYS N N 15 124.450 0.004 . . . . . . . 720 LYS N . 26757 1 576 . 1 1 194 194 LEU H H 1 7.213 0.004 . . . . . . . 721 LEU H . 26757 1 577 . 1 1 194 194 LEU CA C 13 54.954 0.045 . . . . . . . 721 LEU CA . 26757 1 578 . 1 1 194 194 LEU N N 15 122.530 0.028 . . . . . . . 721 LEU N . 26757 1 579 . 1 1 195 195 LEU H H 1 8.170 0.004 . . . . . . . 722 LEU H . 26757 1 580 . 1 1 195 195 LEU CA C 13 62.867 0.203 . . . . . . . 722 LEU CA . 26757 1 581 . 1 1 195 195 LEU N N 15 118.455 0.006 . . . . . . . 722 LEU N . 26757 1 582 . 1 1 196 196 ASP H H 1 7.552 0.006 . . . . . . . 723 ASP H . 26757 1 583 . 1 1 196 196 ASP CA C 13 58.369 0.000 . . . . . . . 723 ASP CA . 26757 1 584 . 1 1 196 196 ASP N N 15 118.772 0.000 . . . . . . . 723 ASP N . 26757 1 585 . 1 1 197 197 SER H H 1 7.271 0.009 . . . . . . . 724 SER H . 26757 1 586 . 1 1 197 197 SER CA C 13 59.239 0.019 . . . . . . . 724 SER CA . 26757 1 587 . 1 1 197 197 SER N N 15 124.264 0.000 . . . . . . . 724 SER N . 26757 1 588 . 1 1 198 198 MET H H 1 7.957 0.010 . . . . . . . 725 MET H . 26757 1 589 . 1 1 198 198 MET HE1 H 1 1.966 0.000 . . . . . . . 725 MET HE . 26757 1 590 . 1 1 198 198 MET HE2 H 1 1.966 0.000 . . . . . . . 725 MET HE . 26757 1 591 . 1 1 198 198 MET HE3 H 1 1.966 0.000 . . . . . . . 725 MET HE . 26757 1 592 . 1 1 198 198 MET CA C 13 52.052 0.245 . . . . . . . 725 MET CA . 26757 1 593 . 1 1 198 198 MET CE C 13 12.249 0.000 . . . . . . . 725 MET CE . 26757 1 594 . 1 1 198 198 MET N N 15 120.512 0.000 . . . . . . . 725 MET N . 26757 1 595 . 1 1 199 199 HIS H H 1 7.328 0.010 . . . . . . . 726 HIS H . 26757 1 596 . 1 1 199 199 HIS CA C 13 56.934 0.006 . . . . . . . 726 HIS CA . 26757 1 597 . 1 1 199 199 HIS N N 15 116.635 0.000 . . . . . . . 726 HIS N . 26757 1 598 . 1 1 200 200 GLU H H 1 7.327 0.003 . . . . . . . 727 GLU H . 26757 1 599 . 1 1 200 200 GLU CA C 13 55.739 0.067 . . . . . . . 727 GLU CA . 26757 1 600 . 1 1 200 200 GLU N N 15 119.971 0.018 . . . . . . . 727 GLU N . 26757 1 601 . 1 1 201 201 VAL H H 1 7.462 0.007 . . . . . . . 728 VAL H . 26757 1 602 . 1 1 201 201 VAL CA C 13 63.572 0.035 . . . . . . . 728 VAL CA . 26757 1 603 . 1 1 201 201 VAL N N 15 121.279 0.003 . . . . . . . 728 VAL N . 26757 1 604 . 1 1 202 202 VAL H H 1 8.460 0.011 . . . . . . . 729 VAL H . 26757 1 605 . 1 1 202 202 VAL CA C 13 63.697 0.104 . . . . . . . 729 VAL CA . 26757 1 606 . 1 1 202 202 VAL N N 15 117.715 0.000 . . . . . . . 729 VAL N . 26757 1 607 . 1 1 203 203 GLU H H 1 7.673 0.013 . . . . . . . 730 GLU H . 26757 1 608 . 1 1 203 203 GLU CA C 13 57.264 0.097 . . . . . . . 730 GLU CA . 26757 1 609 . 1 1 203 203 GLU N N 15 121.425 0.000 . . . . . . . 730 GLU N . 26757 1 610 . 1 1 204 204 ASN H H 1 7.010 0.005 . . . . . . . 731 ASN H . 26757 1 611 . 1 1 204 204 ASN CA C 13 53.639 0.030 . . . . . . . 731 ASN CA . 26757 1 612 . 1 1 204 204 ASN N N 15 115.702 0.013 . . . . . . . 731 ASN N . 26757 1 613 . 1 1 205 205 LEU H H 1 7.755 0.006 . . . . . . . 732 LEU H . 26757 1 614 . 1 1 205 205 LEU CA C 13 54.909 0.089 . . . . . . . 732 LEU CA . 26757 1 615 . 1 1 205 205 LEU N N 15 119.420 0.026 . . . . . . . 732 LEU N . 26757 1 616 . 1 1 206 206 LEU H H 1 9.193 0.002 . . . . . . . 733 LEU H . 26757 1 617 . 1 1 206 206 LEU CA C 13 53.921 0.001 . . . . . . . 733 LEU CA . 26757 1 618 . 1 1 206 206 LEU N N 15 120.044 0.028 . . . . . . . 733 LEU N . 26757 1 619 . 1 1 207 207 ASN H H 1 7.618 0.004 . . . . . . . 734 ASN H . 26757 1 620 . 1 1 207 207 ASN CA C 13 53.787 0.057 . . . . . . . 734 ASN CA . 26757 1 621 . 1 1 207 207 ASN N N 15 117.300 0.020 . . . . . . . 734 ASN N . 26757 1 622 . 1 1 208 208 TYR H H 1 7.012 0.009 . . . . . . . 735 TYR H . 26757 1 623 . 1 1 208 208 TYR CA C 13 58.582 0.087 . . . . . . . 735 TYR CA . 26757 1 624 . 1 1 208 208 TYR N N 15 118.870 0.003 . . . . . . . 735 TYR N . 26757 1 625 . 1 1 209 209 CYS H H 1 8.638 0.014 . . . . . . . 736 CYS H . 26757 1 626 . 1 1 209 209 CYS CA C 13 59.234 0.046 . . . . . . . 736 CYS CA . 26757 1 627 . 1 1 209 209 CYS N N 15 122.824 0.000 . . . . . . . 736 CYS N . 26757 1 628 . 1 1 210 210 PHE H H 1 9.415 0.014 . . . . . . . 737 PHE H . 26757 1 629 . 1 1 210 210 PHE CA C 13 54.378 0.000 . . . . . . . 737 PHE CA . 26757 1 630 . 1 1 210 210 PHE N N 15 118.014 0.000 . . . . . . . 737 PHE N . 26757 1 631 . 1 1 211 211 GLN H H 1 8.058 0.001 . . . . . . . 738 GLN H . 26757 1 632 . 1 1 211 211 GLN CA C 13 54.103 0.001 . . . . . . . 738 GLN CA . 26757 1 633 . 1 1 211 211 GLN N N 15 116.916 0.025 . . . . . . . 738 GLN N . 26757 1 634 . 1 1 212 212 THR H H 1 8.342 0.009 . . . . . . . 739 THR H . 26757 1 635 . 1 1 212 212 THR CA C 13 60.992 0.000 . . . . . . . 739 THR CA . 26757 1 636 . 1 1 212 212 THR N N 15 113.273 0.029 . . . . . . . 739 THR N . 26757 1 637 . 1 1 213 213 PHE H H 1 8.058 0.000 . . . . . . . 740 PHE H . 26757 1 638 . 1 1 213 213 PHE CA C 13 66.528 0.039 . . . . . . . 740 PHE CA . 26757 1 639 . 1 1 213 213 PHE N N 15 126.855 0.000 . . . . . . . 740 PHE N . 26757 1 640 . 1 1 214 214 LEU H H 1 7.659 0.008 . . . . . . . 741 LEU H . 26757 1 641 . 1 1 214 214 LEU CA C 13 52.181 0.064 . . . . . . . 741 LEU CA . 26757 1 642 . 1 1 214 214 LEU N N 15 115.837 0.012 . . . . . . . 741 LEU N . 26757 1 643 . 1 1 215 215 ASP H H 1 7.130 0.004 . . . . . . . 742 ASP H . 26757 1 644 . 1 1 215 215 ASP CA C 13 51.429 0.065 . . . . . . . 742 ASP CA . 26757 1 645 . 1 1 215 215 ASP N N 15 119.725 0.011 . . . . . . . 742 ASP N . 26757 1 646 . 1 1 216 216 LYS H H 1 8.549 0.005 . . . . . . . 743 LYS H . 26757 1 647 . 1 1 216 216 LYS CA C 13 53.944 0.000 . . . . . . . 743 LYS CA . 26757 1 648 . 1 1 216 216 LYS N N 15 126.440 0.026 . . . . . . . 743 LYS N . 26757 1 649 . 1 1 217 217 THR H H 1 8.335 0.000 . . . . . . . 744 THR H . 26757 1 650 . 1 1 217 217 THR CA C 13 63.276 0.158 . . . . . . . 744 THR CA . 26757 1 651 . 1 1 217 217 THR N N 15 111.301 0.021 . . . . . . . 744 THR N . 26757 1 652 . 1 1 218 218 MET H H 1 8.531 0.018 . . . . . . . 745 MET H . 26757 1 653 . 1 1 218 218 MET HE1 H 1 2.021 0.000 . . . . . . . 745 MET HE . 26757 1 654 . 1 1 218 218 MET HE2 H 1 2.021 0.000 . . . . . . . 745 MET HE . 26757 1 655 . 1 1 218 218 MET HE3 H 1 2.021 0.000 . . . . . . . 745 MET HE . 26757 1 656 . 1 1 218 218 MET CA C 13 52.742 0.112 . . . . . . . 745 MET CA . 26757 1 657 . 1 1 218 218 MET CE C 13 14.410 0.000 . . . . . . . 745 MET CE . 26757 1 658 . 1 1 218 218 MET N N 15 118.688 0.001 . . . . . . . 745 MET N . 26757 1 659 . 1 1 219 219 SER H H 1 8.316 0.000 . . . . . . . 746 SER H . 26757 1 660 . 1 1 219 219 SER CA C 13 59.366 0.079 . . . . . . . 746 SER CA . 26757 1 661 . 1 1 219 219 SER N N 15 121.259 0.000 . . . . . . . 746 SER N . 26757 1 662 . 1 1 220 220 ILE H H 1 8.008 0.017 . . . . . . . 747 ILE H . 26757 1 663 . 1 1 220 220 ILE CA C 13 63.441 0.042 . . . . . . . 747 ILE CA . 26757 1 664 . 1 1 220 220 ILE N N 15 122.482 0.001 . . . . . . . 747 ILE N . 26757 1 665 . 1 1 221 221 GLU H H 1 8.515 0.007 . . . . . . . 748 GLU H . 26757 1 666 . 1 1 221 221 GLU CA C 13 55.536 0.120 . . . . . . . 748 GLU CA . 26757 1 667 . 1 1 221 221 GLU N N 15 120.215 0.000 . . . . . . . 748 GLU N . 26757 1 668 . 1 1 222 222 PHE H H 1 7.950 0.009 . . . . . . . 749 PHE H . 26757 1 669 . 1 1 222 222 PHE CA C 13 57.405 0.000 . . . . . . . 749 PHE CA . 26757 1 670 . 1 1 222 222 PHE N N 15 116.527 0.000 . . . . . . . 749 PHE N . 26757 1 671 . 1 1 223 223 PRO CA C 13 66.831 0.000 . . . . . . . 750 PRO CA . 26757 1 672 . 1 1 224 224 GLU H H 1 9.076 0.007 . . . . . . . 751 GLU H . 26757 1 673 . 1 1 224 224 GLU N N 15 123.443 0.000 . . . . . . . 751 GLU N . 26757 1 674 . 1 1 225 225 MET H H 1 9.022 0.004 . . . . . . . 752 MET H . 26757 1 675 . 1 1 225 225 MET HE1 H 1 1.913 0.000 . . . . . . . 752 MET HE . 26757 1 676 . 1 1 225 225 MET HE2 H 1 1.913 0.000 . . . . . . . 752 MET HE . 26757 1 677 . 1 1 225 225 MET HE3 H 1 1.913 0.000 . . . . . . . 752 MET HE . 26757 1 678 . 1 1 225 225 MET CA C 13 55.478 0.000 . . . . . . . 752 MET CA . 26757 1 679 . 1 1 225 225 MET CE C 13 16.793 0.000 . . . . . . . 752 MET CE . 26757 1 680 . 1 1 225 225 MET N N 15 116.854 0.000 . . . . . . . 752 MET N . 26757 1 681 . 1 1 226 226 LEU H H 1 6.380 0.013 . . . . . . . 753 LEU H . 26757 1 682 . 1 1 226 226 LEU CA C 13 52.984 0.040 . . . . . . . 753 LEU CA . 26757 1 683 . 1 1 226 226 LEU N N 15 111.560 0.000 . . . . . . . 753 LEU N . 26757 1 684 . 1 1 227 227 ALA H H 1 8.335 0.001 . . . . . . . 754 ALA H . 26757 1 685 . 1 1 227 227 ALA CA C 13 52.359 0.052 . . . . . . . 754 ALA CA . 26757 1 686 . 1 1 227 227 ALA N N 15 121.796 0.000 . . . . . . . 754 ALA N . 26757 1 687 . 1 1 228 228 GLU H H 1 8.229 0.005 . . . . . . . 755 GLU H . 26757 1 688 . 1 1 228 228 GLU CA C 13 56.959 0.047 . . . . . . . 755 GLU CA . 26757 1 689 . 1 1 228 228 GLU N N 15 119.058 0.000 . . . . . . . 755 GLU N . 26757 1 690 . 1 1 229 229 ILE H H 1 6.888 0.012 . . . . . . . 756 ILE H . 26757 1 691 . 1 1 229 229 ILE CA C 13 62.334 0.040 . . . . . . . 756 ILE CA . 26757 1 692 . 1 1 229 229 ILE N N 15 119.091 0.000 . . . . . . . 756 ILE N . 26757 1 693 . 1 1 230 230 ILE H H 1 8.506 0.006 . . . . . . . 757 ILE H . 26757 1 694 . 1 1 230 230 ILE CA C 13 62.807 0.000 . . . . . . . 757 ILE CA . 26757 1 695 . 1 1 230 230 ILE N N 15 121.169 0.022 . . . . . . . 757 ILE N . 26757 1 696 . 1 1 231 231 THR H H 1 7.716 0.010 . . . . . . . 758 THR H . 26757 1 697 . 1 1 231 231 THR CA C 13 63.865 0.058 . . . . . . . 758 THR CA . 26757 1 698 . 1 1 231 231 THR N N 15 113.421 0.000 . . . . . . . 758 THR N . 26757 1 699 . 1 1 232 232 ASN H H 1 7.179 0.009 . . . . . . . 759 ASN H . 26757 1 700 . 1 1 232 232 ASN CA C 13 52.967 0.000 . . . . . . . 759 ASN CA . 26757 1 701 . 1 1 232 232 ASN N N 15 117.270 0.000 . . . . . . . 759 ASN N . 26757 1 702 . 1 1 233 233 GLN H H 1 0.000 0.000 . . . . . . . 760 GLN H . 26757 1 703 . 1 1 233 233 GLN CA C 13 57.515 0.000 . . . . . . . 760 GLN CA . 26757 1 704 . 1 1 233 233 GLN N N 15 0.000 0.000 . . . . . . . 760 GLN N . 26757 1 705 . 1 1 234 234 ILE H H 1 7.798 0.008 . . . . . . . 761 ILE H . 26757 1 706 . 1 1 234 234 ILE CA C 13 58.750 0.000 . . . . . . . 761 ILE CA . 26757 1 707 . 1 1 234 234 ILE N N 15 124.435 0.000 . . . . . . . 761 ILE N . 26757 1 708 . 1 1 235 235 PRO CA C 13 62.465 0.048 . . . . . . . 762 PRO CA . 26757 1 709 . 1 1 236 236 LYS H H 1 6.702 0.007 . . . . . . . 763 LYS H . 26757 1 710 . 1 1 236 236 LYS CA C 13 55.050 0.061 . . . . . . . 763 LYS CA . 26757 1 711 . 1 1 236 236 LYS N N 15 116.058 0.001 . . . . . . . 763 LYS N . 26757 1 712 . 1 1 237 237 TYR H H 1 8.021 0.017 . . . . . . . 764 TYR H . 26757 1 713 . 1 1 237 237 TYR CA C 13 58.398 0.000 . . . . . . . 764 TYR CA . 26757 1 714 . 1 1 237 237 TYR N N 15 118.805 0.000 . . . . . . . 764 TYR N . 26757 1 715 . 1 1 238 238 SER H H 1 8.356 0.007 . . . . . . . 765 SER H . 26757 1 716 . 1 1 238 238 SER CA C 13 58.413 0.160 . . . . . . . 765 SER CA . 26757 1 717 . 1 1 238 238 SER N N 15 115.785 0.005 . . . . . . . 765 SER N . 26757 1 718 . 1 1 239 239 ASN H H 1 7.506 0.014 . . . . . . . 766 ASN H . 26757 1 719 . 1 1 239 239 ASN CA C 13 49.898 0.056 . . . . . . . 766 ASN CA . 26757 1 720 . 1 1 239 239 ASN N N 15 116.348 0.000 . . . . . . . 766 ASN N . 26757 1 721 . 1 1 240 240 GLY H H 1 7.545 0.005 . . . . . . . 767 GLY H . 26757 1 722 . 1 1 240 240 GLY CA C 13 43.520 0.057 . . . . . . . 767 GLY CA . 26757 1 723 . 1 1 240 240 GLY N N 15 108.390 0.028 . . . . . . . 767 GLY N . 26757 1 724 . 1 1 241 241 ASN H H 1 8.184 0.005 . . . . . . . 768 ASN H . 26757 1 725 . 1 1 241 241 ASN CA C 13 49.824 0.054 . . . . . . . 768 ASN CA . 26757 1 726 . 1 1 241 241 ASN N N 15 118.043 0.000 . . . . . . . 768 ASN N . 26757 1 727 . 1 1 242 242 ILE H H 1 7.810 0.004 . . . . . . . 769 ILE H . 26757 1 728 . 1 1 242 242 ILE CA C 13 58.170 0.089 . . . . . . . 769 ILE CA . 26757 1 729 . 1 1 242 242 ILE N N 15 121.471 0.000 . . . . . . . 769 ILE N . 26757 1 730 . 1 1 243 243 LYS H H 1 9.211 0.005 . . . . . . . 770 LYS H . 26757 1 731 . 1 1 243 243 LYS CA C 13 52.019 0.087 . . . . . . . 770 LYS CA . 26757 1 732 . 1 1 243 243 LYS N N 15 131.476 0.010 . . . . . . . 770 LYS N . 26757 1 733 . 1 1 244 244 LYS H H 1 8.190 0.004 . . . . . . . 771 LYS H . 26757 1 734 . 1 1 244 244 LYS CA C 13 52.494 0.131 . . . . . . . 771 LYS CA . 26757 1 735 . 1 1 244 244 LYS N N 15 127.252 0.014 . . . . . . . 771 LYS N . 26757 1 736 . 1 1 245 245 LEU H H 1 8.558 0.008 . . . . . . . 772 LEU H . 26757 1 737 . 1 1 245 245 LEU CA C 13 51.303 0.104 . . . . . . . 772 LEU CA . 26757 1 738 . 1 1 245 245 LEU N N 15 125.363 0.023 . . . . . . . 772 LEU N . 26757 1 739 . 1 1 246 246 LEU H H 1 7.952 0.002 . . . . . . . 773 LEU H . 26757 1 740 . 1 1 246 246 LEU CA C 13 50.536 0.094 . . . . . . . 773 LEU CA . 26757 1 741 . 1 1 246 246 LEU N N 15 125.509 0.005 . . . . . . . 773 LEU N . 26757 1 742 . 1 1 247 247 PHE H H 1 11.868 0.008 . . . . . . . 774 PHE H . 26757 1 743 . 1 1 247 247 PHE CA C 13 58.391 0.124 . . . . . . . 774 PHE CA . 26757 1 744 . 1 1 247 247 PHE N N 15 126.058 0.020 . . . . . . . 774 PHE N . 26757 1 745 . 1 1 248 248 HIS H H 1 9.243 0.006 . . . . . . . 775 HIS H . 26757 1 746 . 1 1 248 248 HIS CA C 13 52.120 0.013 . . . . . . . 775 HIS CA . 26757 1 747 . 1 1 248 248 HIS N N 15 121.142 0.026 . . . . . . . 775 HIS N . 26757 1 748 . 1 1 249 249 GLN H H 1 8.190 0.006 . . . . . . . 776 GLN H . 26757 1 749 . 1 1 249 249 GLN CA C 13 52.787 0.036 . . . . . . . 776 GLN CA . 26757 1 750 . 1 1 249 249 GLN N N 15 122.053 0.013 . . . . . . . 776 GLN N . 26757 1 751 . 1 1 250 250 LYS H H 1 7.901 0.004 . . . . . . . 777 LYS H . 26757 1 752 . 1 1 250 250 LYS CA C 13 54.742 0.000 . . . . . . . 777 LYS CA . 26757 1 753 . 1 1 250 250 LYS N N 15 128.429 0.013 . . . . . . . 777 LYS N . 26757 1 stop_ save_