data_26757 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, 15N backbone and 1H, 13C methionine methyl chemical shifts of human F602S Glucocorticoid receptor Ligand Binding Domain ; _BMRB_accession_number 26757 _BMRB_flat_file_name bmr26757.str _Entry_type original _Submission_date 2016-03-11 _Accession_date 2016-03-11 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kohler Christian . . 2 Weininger Ulrich . . 3 Backstrom Stefan . . 4 Carlstrom Goran . . 5 Lepisto Matti . . 6 Papavoine Tineke . . 7 Edman Karl . . 8 Akke Mikael . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 244 "13C chemical shifts" 252 "15N chemical shifts" 231 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-04-25 update BMRB 'update entry citation' 2018-06-27 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 26756 'human wildtype Glucocorticoid receptor Ligand Binding Domain' stop_ _Original_release_date 2016-03-11 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _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 _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29667121 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kohler Christian . . 2 Carlstrom Goran . . 3 Tangefjord Stefan . . 4 Papavoine Tineke . . 5 Lepisto Matti . . 6 Edman Karl . . 7 Akke Mikael . . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_volume 12 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 263 _Page_last 268 _Year 2018 _Details . loop_ _Keyword 'Glucocorticoid Receptor' 'NMR spectroscopy' 'Nuclear Receptor' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Glucocorticoid Receptor Ligand Binding Domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Glucocorticoid Receptor Ligand Binding Domain' $Glucocorticoid_Receptor_Ligand_Binding_Domain Dexamethasone $entity_DEX 'TIF-2 Nuclear coactivator 2' $TIF-2_Nuclear_coactivator_2 CHAPS $entity_CPS stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Glucocorticoid_Receptor_Ligand_Binding_Domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Glucocorticoid_Receptor_Ligand_Binding_Domain _Molecular_mass 29018.8 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 250 _Mol_residue_sequence ; GTPTLVSLLEVIEPEVLYAG YDSSVPDSYWRIMTTLNMLG GRQVIAAVKWAKAIPGFRNL HLDDQMTLLQYSWMSLMAFA LGWRSYRQSSANLLCFAPDL IINEQRMTLPCMYDQCKHML YVSSELHRLQVSYEEYLCMK TLLLLSSVPKDGLKSQELFD EIRMTYIKELGKAIVKREGN SSQNWQRFYQLTKLLDSMHE VVENLLNYCFQTFLDKTMSI EFPEMLAEIITNQIPKYSNG NIKKLLFHQK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 . GLY 2 529 THR 3 530 PRO 4 531 THR 5 532 LEU 6 533 VAL 7 534 SER 8 535 LEU 9 536 LEU 10 537 GLU 11 538 VAL 12 539 ILE 13 540 GLU 14 541 PRO 15 542 GLU 16 543 VAL 17 544 LEU 18 545 TYR 19 546 ALA 20 547 GLY 21 548 TYR 22 549 ASP 23 550 SER 24 551 SER 25 552 VAL 26 553 PRO 27 554 ASP 28 555 SER 29 556 TYR 30 557 TRP 31 558 ARG 32 559 ILE 33 560 MET 34 561 THR 35 562 THR 36 563 LEU 37 564 ASN 38 565 MET 39 566 LEU 40 567 GLY 41 568 GLY 42 569 ARG 43 570 GLN 44 571 VAL 45 572 ILE 46 573 ALA 47 574 ALA 48 575 VAL 49 576 LYS 50 577 TRP 51 578 ALA 52 579 LYS 53 580 ALA 54 581 ILE 55 582 PRO 56 583 GLY 57 584 PHE 58 585 ARG 59 586 ASN 60 587 LEU 61 588 HIS 62 589 LEU 63 590 ASP 64 591 ASP 65 592 GLN 66 593 MET 67 594 THR 68 595 LEU 69 596 LEU 70 597 GLN 71 598 TYR 72 599 SER 73 600 TRP 74 601 MET 75 602 SER 76 603 LEU 77 604 MET 78 605 ALA 79 606 PHE 80 607 ALA 81 608 LEU 82 609 GLY 83 610 TRP 84 611 ARG 85 612 SER 86 613 TYR 87 614 ARG 88 615 GLN 89 616 SER 90 617 SER 91 618 ALA 92 619 ASN 93 620 LEU 94 621 LEU 95 622 CYS 96 623 PHE 97 624 ALA 98 625 PRO 99 626 ASP 100 627 LEU 101 628 ILE 102 629 ILE 103 630 ASN 104 631 GLU 105 632 GLN 106 633 ARG 107 634 MET 108 635 THR 109 636 LEU 110 637 PRO 111 638 CYS 112 639 MET 113 640 TYR 114 641 ASP 115 642 GLN 116 643 CYS 117 644 LYS 118 645 HIS 119 646 MET 120 647 LEU 121 648 TYR 122 649 VAL 123 650 SER 124 651 SER 125 652 GLU 126 653 LEU 127 654 HIS 128 655 ARG 129 656 LEU 130 657 GLN 131 658 VAL 132 659 SER 133 660 TYR 134 661 GLU 135 662 GLU 136 663 TYR 137 664 LEU 138 665 CYS 139 666 MET 140 667 LYS 141 668 THR 142 669 LEU 143 670 LEU 144 671 LEU 145 672 LEU 146 673 SER 147 674 SER 148 675 VAL 149 676 PRO 150 677 LYS 151 678 ASP 152 679 GLY 153 680 LEU 154 681 LYS 155 682 SER 156 683 GLN 157 684 GLU 158 685 LEU 159 686 PHE 160 687 ASP 161 688 GLU 162 689 ILE 163 690 ARG 164 691 MET 165 692 THR 166 693 TYR 167 694 ILE 168 695 LYS 169 696 GLU 170 697 LEU 171 698 GLY 172 699 LYS 173 700 ALA 174 701 ILE 175 702 VAL 176 703 LYS 177 704 ARG 178 705 GLU 179 706 GLY 180 707 ASN 181 708 SER 182 709 SER 183 710 GLN 184 711 ASN 185 712 TRP 186 713 GLN 187 714 ARG 188 715 PHE 189 716 TYR 190 717 GLN 191 718 LEU 192 719 THR 193 720 LYS 194 721 LEU 195 722 LEU 196 723 ASP 197 724 SER 198 725 MET 199 726 HIS 200 727 GLU 201 728 VAL 202 729 VAL 203 730 GLU 204 731 ASN 205 732 LEU 206 733 LEU 207 734 ASN 208 735 TYR 209 736 CYS 210 737 PHE 211 738 GLN 212 739 THR 213 740 PHE 214 741 LEU 215 742 ASP 216 743 LYS 217 744 THR 218 745 MET 219 746 SER 220 747 ILE 221 748 GLU 222 749 PHE 223 750 PRO 224 751 GLU 225 752 MET 226 753 LEU 227 754 ALA 228 755 GLU 229 756 ILE 230 757 ILE 231 758 THR 232 759 ASN 233 760 GLN 234 761 ILE 235 762 PRO 236 763 LYS 237 764 TYR 238 765 SER 239 766 ASN 240 767 GLY 241 768 ASN 242 769 ILE 243 770 LYS 244 771 LYS 245 772 LEU 246 773 LEU 247 774 PHE 248 775 HIS 249 776 GLN 250 777 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value UNP P04150 . . . . . . NCBI NP_000167.1 . . . . . . stop_ save_ save_TIF-2_Nuclear_coactivator_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TIF-2_Nuclear_coactivator_2 _Molecular_mass 1705.9 _Mol_thiol_state 'not present' _Details . _Residue_count 14 _Mol_residue_sequence ; KENALLRYLLDKDD ; loop_ _Residue_seq_code _Residue_label 1 LYS 2 GLU 3 ASN 4 ALA 5 LEU 6 LEU 7 ARG 8 TYR 9 LEU 10 LEU 11 ASP 12 LYS 13 ASP 14 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_DEX _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_DEX (DEXAMETHASONE)" _BMRB_code DEX _PDB_code DEX _Molecular_mass 392.461 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? C15 C15 C . 0 . ? C16 C16 C . 0 . ? C17 C17 C . 0 . ? C18 C18 C . 0 . ? C19 C19 C . 0 . ? C20 C20 C . 0 . ? C21 C21 C . 0 . ? C22 C22 C . 0 . ? F1 F1 F . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? O3 O3 O . 0 . ? O4 O4 O . 0 . ? O5 O5 O . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H4 H4 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H71 H71 H . 0 . ? H72 H72 H . 0 . ? H8 H8 H . 0 . ? H11 H11 H . 0 . ? H211 H211 H . 0 . ? H221 H221 H . 0 . ? H14 H14 H . 0 . ? H511 H511 H . 0 . ? H521 H521 H . 0 . ? H16 H16 H . 0 . ? H811 H811 H . 0 . ? H821 H821 H . 0 . ? H831 H831 H . 0 . ? H911 H911 H . 0 . ? H921 H921 H . 0 . ? H931 H931 H . 0 . ? H112 H112 H . 0 . ? H122 H122 H . 0 . ? H212 H212 H . 0 . ? H222 H222 H . 0 . ? H232 H232 H . 0 . ? HO2 HO2 H . 0 . ? H3 H3 H . 0 . ? H5 H5 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB C1 C2 ? ? SING C1 C10 ? ? SING C1 H1 ? ? SING C2 C3 ? ? SING C2 H2 ? ? SING C3 C4 ? ? DOUB C3 O1 ? ? DOUB C4 C5 ? ? SING C4 H4 ? ? SING C5 C6 ? ? SING C5 C10 ? ? SING C6 C7 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING C7 C8 ? ? SING C7 H71 ? ? SING C7 H72 ? ? SING C8 C9 ? ? SING C8 C14 ? ? SING C8 H8 ? ? SING C9 C10 ? ? SING C9 C11 ? ? SING C9 F1 ? ? SING C10 C19 ? ? SING C11 C12 ? ? SING C11 O2 ? ? SING C11 H11 ? ? SING C12 C13 ? ? SING C12 H211 ? ? SING C12 H221 ? ? SING C13 C14 ? ? SING C13 C17 ? ? SING C13 C18 ? ? SING C14 C15 ? ? SING C14 H14 ? ? SING C15 C16 ? ? SING C15 H511 ? ? SING C15 H521 ? ? SING C16 C17 ? ? SING C16 C22 ? ? SING C16 H16 ? ? SING C17 C20 ? ? SING C17 O3 ? ? SING C18 H811 ? ? SING C18 H821 ? ? SING C18 H831 ? ? SING C19 H911 ? ? SING C19 H921 ? ? SING C19 H931 ? ? SING C20 C21 ? ? DOUB C20 O4 ? ? SING C21 O5 ? ? SING C21 H112 ? ? SING C21 H122 ? ? SING C22 H212 ? ? SING C22 H222 ? ? SING C22 H232 ? ? SING O2 HO2 ? ? SING O3 H3 ? ? SING O5 H5 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_CPS _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_CPS (3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE)" _BMRB_code CPS _PDB_code CPS _Molecular_mass 614.877 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? C15 C15 C . 0 . ? C16 C16 C . 0 . ? C17 C17 C . 0 . ? C18 C18 C . 0 . ? C19 C19 C . 0 . ? C20 C20 C . 0 . ? C21 C21 C . 0 . ? C22 C22 C . 0 . ? C23 C23 C . 0 . ? C24 C24 C . 0 . ? C25 C25 C . 0 . ? C26 C26 C . 0 . ? C27 C27 C . 0 . ? C28 C28 C . 0 . ? C29 C29 C . 0 . ? C30 C30 C . 0 . ? C31 C31 C . 0 . ? C32 C32 C . 0 . ? N1 N1 N . 0 . ? N2 N2 N . 1 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? O3 O3 O . 0 . ? O4 O4 O . 0 . ? O2S O2S O . -1 . ? O3S O3S O . 0 . ? O1S O1S O . 0 . ? S S S . 0 . ? H1 H1 H . 0 . ? H1A H1A H . 0 . ? H3 H3 H . 0 . ? H3A H3A H . 0 . ? H4 H4 H . 0 . ? H6 H6 H . 0 . ? H7 H7 H . 0 . ? H7A H7A H . 0 . ? H8 H8 H . 0 . ? H8A H8A H . 0 . ? H9 H9 H . 0 . ? H10 H10 H . 0 . ? H10A H10A H . 0 . ? H10B H10B H . 0 . ? H11 H11 H . 0 . ? H11A H11A H . 0 . ? H11B H11B H . 0 . ? H12 H12 H . 0 . ? H12A H12A H . 0 . ? H13 H13 H . 0 . ? H14 H14 H . 0 . ? H14A H14A H . 0 . ? H15 H15 H . 0 . ? H16 H16 H . 0 . ? H16A H16A H . 0 . ? H17 H17 H . 0 . ? H18 H18 H . 0 . ? H19 H19 H . 0 . ? H20 H20 H . 0 . ? H21 H21 H . 0 . ? H21A H21A H . 0 . ? H21B H21B H . 0 . ? H22 H22 H . 0 . ? H22A H22A H . 0 . ? H23 H23 H . 0 . ? H23A H23A H . 0 . ? H25 H25 H . 0 . ? H25A H25A H . 0 . ? H261 H261 H . 0 . ? H271 H271 H . 0 . ? H28 H28 H . 0 . ? H28A H28A H . 0 . ? H28B H28B H . 0 . ? H29 H29 H . 0 . ? H29A H29A H . 0 . ? H29B H29B H . 0 . ? H30 H30 H . 0 . ? H30A H30A H . 0 . ? H31 H31 H . 0 . ? H31A H31A H . 0 . ? H32 H32 H . 0 . ? H32A H32A H . 0 . ? HN1 HN1 H . 0 . ? HO2 HO2 H . 0 . ? HO3 HO3 H . 0 . ? HO4 HO4 H . 0 . ? H272 H272 H . 0 . ? H262 H262 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING C1 C2 ? ? SING C1 C12 ? ? SING C2 C11 ? ? SING C2 C15 ? ? SING C2 C19 ? ? SING C3 C4 ? ? SING C3 C19 ? ? SING C4 C5 ? ? SING C4 O4 ? ? SING C5 C6 ? ? SING C5 C9 ? ? SING C5 C10 ? ? SING C6 C7 ? ? SING C6 C18 ? ? SING C7 C8 ? ? SING C8 C9 ? ? SING C9 C20 ? ? SING C12 C13 ? ? SING C13 C14 ? ? SING C13 O2 ? ? SING C14 C15 ? ? SING C15 C16 ? ? SING C16 C17 ? ? SING C17 C18 ? ? SING C17 O3 ? ? SING C18 C19 ? ? SING C20 C21 ? ? SING C20 C22 ? ? SING C22 C23 ? ? SING C23 C24 ? ? SING C24 N1 ? ? DOUB C24 O1 ? ? SING C25 C26 ? ? SING C25 N1 ? ? SING C26 C27 ? ? SING C27 N2 ? ? SING C28 N2 ? ? SING C29 N2 ? ? SING C30 C31 ? ? SING C30 N2 ? ? SING C31 C32 ? ? SING C32 S ? ? SING O2S S ? ? DOUB O3S S ? ? DOUB O1S S ? ? SING C1 H1 ? ? SING C1 H1A ? ? SING C3 H3 ? ? SING C3 H3A ? ? SING C4 H4 ? ? SING C6 H6 ? ? SING C7 H7 ? ? SING C7 H7A ? ? SING C8 H8 ? ? SING C8 H8A ? ? SING C9 H9 ? ? SING C10 H10 ? ? SING C10 H10A ? ? SING C10 H10B ? ? SING C11 H11 ? ? SING C11 H11A ? ? SING C11 H11B ? ? SING C12 H12 ? ? SING C12 H12A ? ? SING C13 H13 ? ? SING C14 H14 ? ? SING C14 H14A ? ? SING C15 H15 ? ? SING C16 H16 ? ? SING C16 H16A ? ? SING C17 H17 ? ? SING C18 H18 ? ? SING C19 H19 ? ? SING C20 H20 ? ? SING C21 H21 ? ? SING C21 H21A ? ? SING C21 H21B ? ? SING C22 H22 ? ? SING C22 H22A ? ? SING C23 H23 ? ? SING C23 H23A ? ? SING C25 H25 ? ? SING C25 H25A ? ? SING C26 H261 ? ? SING C27 H271 ? ? SING C28 H28 ? ? SING C28 H28A ? ? SING C28 H28B ? ? SING C29 H29 ? ? SING C29 H29A ? ? SING C29 H29B ? ? SING C30 H30 ? ? SING C30 H30A ? ? SING C31 H31 ? ? SING C31 H31A ? ? SING C32 H32 ? ? SING C32 H32A ? ? SING N1 HN1 ? ? SING O2 HO2 ? ? SING O3 HO3 ? ? SING O4 HO4 ? ? SING C26 H262 ? ? SING C27 H272 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Glucocorticoid_Receptor_Ligand_Binding_Domain Human 9606 Eukaryota Metazoa Homo sapiens $TIF-2_Nuclear_coactivator_2 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $Glucocorticoid_Receptor_Ligand_Binding_Domain 'recombinant technology' . . . 'BL21 (DE3) STAR' pET24a $TIF-2_Nuclear_coactivator_2 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Glucocorticoid_Receptor_Ligand_Binding_Domain 0.3 mM '[U-13C; U-15N; U-2H]' $entity_DEX 50 uM 'natural abundance' $entity_CPS 1 % 'natural abundance' $TIF-2_Nuclear_coactivator_2 0.3 mM 'natural abundance' 'potassium phosphate' 20 mM 'natural abundance' DTT 2 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Glucocorticoid_Receptor_Ligand_Binding_Domain 0.3 mM 'L-methionine (methyl-13C)' $entity_DEX 50 uM 'natural abundance' $entity_CPS 1 % 'natural abundance' $TIF-2_Nuclear_coactivator_2 0.3 mM 'natural abundance' 'potassium phosphate' 20 mM 'natural abundance' DTT 2 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_TROSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TROSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.12 . M pH 7.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0 external indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 external indirect . . . 1 DSS N 15 'methyl protons' ppm 0 external indirect . . . 0.101329118 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '1H-15N TROSY' '2D 1H-13C HSQC' '3D HNCA' '3D HN(CO)CA' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Glucocorticoid Receptor Ligand Binding Domain' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 530 3 PRO CA C 58.037 0.000 . 2 531 4 THR H H 6.779 0.004 . 3 531 4 THR CA C 65.050 0.000 . 4 531 4 THR N N 113.643 0.011 . 5 533 6 VAL CA C 60.226 0.000 . 6 534 7 SER H H 7.987 0.007 . 7 534 7 SER CA C 57.200 0.048 . 8 534 7 SER N N 112.550 0.025 . 9 535 8 LEU H H 8.809 0.001 . 10 535 8 LEU CA C 50.949 0.000 . 11 535 8 LEU N N 124.089 0.000 . 12 536 9 LEU H H 7.265 0.001 . 13 536 9 LEU CA C 50.586 0.000 . 14 536 9 LEU N N 116.966 0.007 . 15 537 10 GLU CA C 56.711 0.000 . 16 538 11 VAL H H 7.193 0.009 . 17 538 11 VAL CA C 62.056 0.156 . 18 538 11 VAL N N 116.968 0.000 . 19 539 12 ILE H H 7.229 0.009 . 20 539 12 ILE CA C 58.680 0.049 . 21 539 12 ILE N N 111.035 0.000 . 22 540 13 GLU H H 6.806 0.008 . 23 540 13 GLU CA C 50.981 0.000 . 24 540 13 GLU N N 126.513 0.004 . 25 541 14 PRO CA C 60.294 0.000 . 26 542 15 GLU H H 8.388 0.003 . 27 542 15 GLU CA C 52.905 0.013 . 28 542 15 GLU N N 123.539 0.027 . 29 543 16 VAL H H 8.178 0.000 . 30 543 16 VAL CA C 60.006 0.045 . 31 543 16 VAL N N 122.978 0.009 . 32 544 17 LEU H H 7.889 0.003 . 33 544 17 LEU CA C 50.705 0.019 . 34 544 17 LEU N N 128.014 0.015 . 35 545 18 TYR H H 8.747 0.010 . 36 545 18 TYR CA C 55.543 0.020 . 37 545 18 TYR N N 120.346 0.002 . 38 546 19 ALA H H 11.178 0.008 . 39 546 19 ALA CA C 50.384 0.071 . 40 546 19 ALA N N 126.780 0.000 . 41 547 20 GLY H H 10.147 0.008 . 42 547 20 GLY CA C 42.917 0.071 . 43 547 20 GLY N N 110.843 0.026 . 44 548 21 TYR H H 6.777 0.004 . 45 548 21 TYR CA C 55.124 0.076 . 46 548 21 TYR N N 120.545 0.029 . 47 549 22 ASP H H 7.512 0.002 . 48 549 22 ASP CA C 52.222 0.019 . 49 549 22 ASP N N 116.909 0.007 . 50 550 23 SER H H 7.320 0.010 . 51 550 23 SER CA C 53.056 0.090 . 52 550 23 SER N N 117.197 0.000 . 53 551 24 SER H H 7.948 0.006 . 54 551 24 SER CA C 56.598 0.000 . 55 551 24 SER N N 119.088 0.000 . 56 552 25 VAL H H 7.536 0.000 . 57 552 25 VAL N N 116.978 0.000 . 58 553 26 PRO CA C 60.116 0.000 . 59 554 27 ASP H H 8.907 0.002 . 60 554 27 ASP CA C 52.177 0.064 . 61 554 27 ASP N N 123.616 0.006 . 62 555 28 SER H H 6.835 0.010 . 63 555 28 SER CA C 53.997 0.045 . 64 555 28 SER N N 110.460 0.000 . 65 556 29 TYR H H 9.197 0.005 . 66 556 29 TYR CA C 65.252 0.000 . 67 556 29 TYR N N 122.617 0.000 . 68 557 30 TRP H H 7.625 0.000 . 69 557 30 TRP HE1 H 10.081 0.000 . 70 557 30 TRP CA C 63.055 0.000 . 71 557 30 TRP N N 126.071 0.000 . 72 557 30 TRP NE1 N 131.055 0.000 . 73 558 31 ARG H H 8.546 0.010 . 74 558 31 ARG CA C 56.508 0.000 . 75 558 31 ARG N N 123.924 0.000 . 76 559 32 ILE H H 7.973 0.000 . 77 559 32 ILE N N 129.112 0.000 . 78 560 33 MET HE H 1.966 0.000 . 79 560 33 MET CA C 56.374 0.000 . 80 560 33 MET CE C 13.871 0.000 . 81 561 34 THR H H 7.934 0.005 . 82 561 34 THR CA C 63.657 0.063 . 83 561 34 THR N N 117.369 0.000 . 84 562 35 THR H H 7.675 0.025 . 85 562 35 THR CA C 64.398 0.178 . 86 562 35 THR N N 118.601 0.023 . 87 563 36 LEU H H 8.570 0.014 . 88 563 36 LEU CA C 54.766 0.014 . 89 563 36 LEU N N 122.456 0.000 . 90 564 37 ASN H H 8.380 0.000 . 91 564 37 ASN CA C 52.651 0.046 . 92 564 37 ASN N N 121.012 0.000 . 93 565 38 MET H H 8.005 0.002 . 94 565 38 MET HE H 1.910 0.000 . 95 565 38 MET CA C 54.662 0.000 . 96 565 38 MET CE C 14.978 0.000 . 97 565 38 MET N N 119.510 0.000 . 98 566 39 LEU H H 8.417 0.007 . 99 566 39 LEU CA C 55.088 0.075 . 100 566 39 LEU N N 123.777 0.000 . 101 567 40 GLY H H 9.306 0.005 . 102 567 40 GLY CA C 44.610 0.053 . 103 567 40 GLY N N 108.829 0.033 . 104 568 41 GLY H H 8.325 0.001 . 105 568 41 GLY CA C 44.928 0.138 . 106 568 41 GLY N N 107.577 0.006 . 107 569 42 ARG H H 7.032 0.011 . 108 569 42 ARG CA C 56.752 0.019 . 109 569 42 ARG N N 120.580 0.000 . 110 570 43 GLN H H 8.763 0.005 . 111 570 43 GLN CA C 55.461 0.081 . 112 570 43 GLN N N 121.923 0.020 . 113 571 44 VAL H H 8.609 0.012 . 114 571 44 VAL CA C 64.117 0.007 . 115 571 44 VAL N N 123.035 0.020 . 116 572 45 ILE H H 7.558 0.009 . 117 572 45 ILE CA C 64.032 0.000 . 118 572 45 ILE N N 121.314 0.003 . 119 573 46 ALA CA C 51.915 0.000 . 120 574 47 ALA H H 8.294 0.009 . 121 574 47 ALA CA C 51.221 0.056 . 122 574 47 ALA N N 123.180 0.019 . 123 575 48 VAL H H 8.136 0.006 . 124 575 48 VAL CA C 63.952 0.000 . 125 575 48 VAL N N 120.885 0.000 . 126 576 49 LYS H H 6.796 0.022 . 127 576 49 LYS CA C 56.886 0.153 . 128 576 49 LYS N N 118.502 0.000 . 129 577 50 TRP H H 7.667 0.009 . 130 577 50 TRP HE1 H 10.522 0.000 . 131 577 50 TRP CA C 57.898 0.045 . 132 577 50 TRP N N 121.291 0.000 . 133 577 50 TRP NE1 N 132.619 0.000 . 134 578 51 ALA H H 8.427 0.016 . 135 578 51 ALA CA C 50.810 0.049 . 136 578 51 ALA N N 121.328 0.000 . 137 579 52 LYS H H 7.335 0.014 . 138 579 52 LYS CA C 56.105 0.045 . 139 579 52 LYS N N 110.406 0.000 . 140 580 53 ALA H H 7.458 0.004 . 141 580 53 ALA CA C 48.198 0.052 . 142 580 53 ALA N N 123.219 0.026 . 143 581 54 ILE H H 7.096 0.008 . 144 581 54 ILE CA C 56.419 0.000 . 145 581 54 ILE N N 124.341 0.000 . 146 582 55 PRO CA C 62.027 0.000 . 147 583 56 GLY H H 8.758 0.001 . 148 583 56 GLY CA C 42.764 0.029 . 149 583 56 GLY N N 114.020 0.009 . 150 584 57 PHE H H 7.982 0.006 . 151 584 57 PHE CA C 60.159 0.026 . 152 584 57 PHE N N 123.172 0.000 . 153 585 58 ARG H H 8.415 0.004 . 154 585 58 ARG CA C 53.507 0.025 . 155 585 58 ARG N N 111.882 0.017 . 156 586 59 ASN H H 7.343 0.005 . 157 586 59 ASN CA C 51.102 0.018 . 158 586 59 ASN N N 115.890 0.011 . 159 587 60 LEU H H 7.059 0.006 . 160 587 60 LEU CA C 51.362 0.027 . 161 587 60 LEU N N 120.252 0.005 . 162 588 61 HIS H H 8.051 0.005 . 163 588 61 HIS CA C 56.079 0.116 . 164 588 61 HIS N N 123.564 0.000 . 165 589 62 LEU H H 8.404 0.003 . 166 589 62 LEU CA C 55.775 0.080 . 167 589 62 LEU N N 131.972 0.022 . 168 590 63 ASP H H 11.437 0.007 . 169 590 63 ASP CA C 54.778 0.026 . 170 590 63 ASP N N 121.257 0.000 . 171 591 64 ASP H H 7.302 0.001 . 172 591 64 ASP CA C 53.659 0.017 . 173 591 64 ASP N N 121.813 0.012 . 174 592 65 GLN H H 7.704 0.007 . 175 592 65 GLN CA C 56.329 0.127 . 176 592 65 GLN N N 120.154 0.013 . 177 593 66 MET H H 7.702 0.006 . 178 593 66 MET HE H 1.986 0.000 . 179 593 66 MET CA C 56.233 0.230 . 180 593 66 MET CE C 14.568 0.000 . 181 593 66 MET N N 115.158 0.000 . 182 594 67 THR H H 8.082 0.016 . 183 594 67 THR CA C 56.577 0.000 . 184 594 67 THR N N 113.648 0.000 . 185 595 68 LEU H H 8.747 0.010 . 186 595 68 LEU CA C 55.765 0.116 . 187 595 68 LEU N N 114.848 0.000 . 188 596 69 LEU H H 7.440 0.013 . 189 596 69 LEU CA C 55.451 0.071 . 190 596 69 LEU N N 120.315 0.000 . 191 597 70 GLN H H 8.178 0.010 . 192 597 70 GLN CA C 56.239 0.000 . 193 597 70 GLN N N 116.963 0.000 . 194 598 71 TYR H H 8.029 0.000 . 195 598 71 TYR CA C 52.241 0.000 . 196 598 71 TYR N N 115.723 0.000 . 197 599 72 SER H H 7.329 0.004 . 198 599 72 SER CA C 58.427 0.019 . 199 599 72 SER N N 116.901 0.000 . 200 600 73 TRP H H 6.504 0.005 . 201 600 73 TRP HE1 H 10.286 0.000 . 202 600 73 TRP CA C 53.952 0.000 . 203 600 73 TRP N N 121.274 0.013 . 204 600 73 TRP NE1 N 131.019 0.000 . 205 601 74 MET HE H 1.610 0.000 . 206 601 74 MET CA C 54.880 0.000 . 207 601 74 MET CE C 16.958 0.000 . 208 602 75 SER H H 8.184 0.006 . 209 602 75 SER CA C 53.414 0.000 . 210 602 75 SER N N 116.246 0.000 . 211 603 76 LEU H H 8.739 0.008 . 212 603 76 LEU CA C 51.806 0.000 . 213 603 76 LEU N N 123.150 0.024 . 214 604 77 MET H H 0.000 0.000 . 215 604 77 MET HE H 1.919 0.000 . 216 604 77 MET CA C 55.907 0.000 . 217 604 77 MET CE C 17.957 0.000 . 218 604 77 MET N N 0.000 0.000 . 219 605 78 ALA H H 8.238 0.010 . 220 605 78 ALA CA C 54.755 0.067 . 221 605 78 ALA N N 121.290 0.000 . 222 606 79 PHE H H 8.368 0.008 . 223 606 79 PHE CA C 58.355 0.082 . 224 606 79 PHE N N 119.060 0.000 . 225 607 80 ALA H H 7.849 0.007 . 226 607 80 ALA CA C 58.459 0.000 . 227 607 80 ALA N N 121.076 0.000 . 228 608 81 LEU H H 7.282 0.013 . 229 608 81 LEU CA C 54.599 0.018 . 230 608 81 LEU N N 124.268 0.000 . 231 609 82 GLY H H 8.131 0.008 . 232 609 82 GLY CA C 43.660 0.016 . 233 609 82 GLY N N 111.659 0.006 . 234 610 83 TRP H H 7.996 0.013 . 235 610 83 TRP HE1 H 10.108 0.000 . 236 610 83 TRP CA C 57.692 0.064 . 237 610 83 TRP N N 124.816 0.000 . 238 610 83 TRP NE1 N 130.018 0.000 . 239 611 84 ARG H H 8.263 0.008 . 240 611 84 ARG CA C 56.825 0.145 . 241 611 84 ARG N N 116.260 0.019 . 242 612 85 SER H H 7.703 0.010 . 243 612 85 SER CA C 58.795 0.000 . 244 612 85 SER N N 113.977 0.000 . 245 614 87 ARG H H 7.909 0.000 . 246 614 87 ARG CA C 57.039 0.000 . 247 614 87 ARG N N 121.525 0.000 . 248 615 88 GLN H H 8.009 0.006 . 249 615 88 GLN CA C 56.236 0.003 . 250 615 88 GLN N N 121.769 0.000 . 251 616 89 SER H H 8.212 0.021 . 252 616 89 SER CA C 59.257 0.000 . 253 616 89 SER N N 120.647 0.018 . 254 617 90 SER H H 8.023 0.000 . 255 617 90 SER CA C 56.680 0.000 . 256 617 90 SER N N 119.052 0.000 . 257 618 91 ALA H H 8.025 0.010 . 258 618 91 ALA CA C 56.105 0.000 . 259 618 91 ALA N N 122.396 0.000 . 260 619 92 ASN H H 7.933 0.015 . 261 619 92 ASN CA C 51.753 0.040 . 262 619 92 ASN N N 120.078 0.000 . 263 620 93 LEU H H 7.430 0.011 . 264 620 93 LEU CA C 54.846 0.131 . 265 620 93 LEU N N 119.527 0.000 . 266 621 94 LEU H H 7.485 0.000 . 267 621 94 LEU CA C 55.500 0.000 . 268 621 94 LEU N N 119.301 0.019 . 269 622 95 CYS H H 8.699 0.001 . 270 622 95 CYS CA C 56.750 0.115 . 271 622 95 CYS N N 118.914 0.020 . 272 623 96 PHE H H 8.880 0.001 . 273 623 96 PHE CA C 56.949 0.000 . 274 623 96 PHE N N 116.230 0.000 . 275 624 97 ALA H H 6.669 0.003 . 276 624 97 ALA CA C 55.418 0.000 . 277 624 97 ALA N N 121.713 0.021 . 278 625 98 PRO CA C 61.755 0.000 . 279 626 99 ASP H H 8.506 0.015 . 280 626 99 ASP CA C 48.987 0.041 . 281 626 99 ASP N N 109.866 0.000 . 282 627 100 LEU H H 7.753 0.006 . 283 627 100 LEU CA C 52.872 0.042 . 284 627 100 LEU N N 123.344 0.002 . 285 628 101 ILE H H 8.159 0.004 . 286 628 101 ILE CA C 56.262 0.030 . 287 628 101 ILE N N 126.798 0.012 . 288 629 102 ILE H H 8.973 0.009 . 289 629 102 ILE CA C 57.207 0.011 . 290 629 102 ILE N N 129.382 0.017 . 291 630 103 ASN H H 6.905 0.009 . 292 630 103 ASN CA C 47.814 0.013 . 293 630 103 ASN N N 126.667 0.012 . 294 631 104 GLU H H 8.972 0.004 . 295 631 104 GLU CA C 57.705 0.051 . 296 631 104 GLU N N 119.922 0.021 . 297 632 105 GLN H H 7.799 0.003 . 298 632 105 GLN CA C 56.036 0.016 . 299 632 105 GLN N N 117.652 0.004 . 300 633 106 ARG H H 7.932 0.002 . 301 633 106 ARG CA C 56.194 0.160 . 302 633 106 ARG N N 120.522 0.021 . 303 634 107 MET H H 7.928 0.005 . 304 634 107 MET HE H 1.843 0.000 . 305 634 107 MET CA C 54.349 0.179 . 306 634 107 MET CE C 14.913 0.000 . 307 634 107 MET N N 117.044 0.021 . 308 635 108 THR H H 7.239 0.003 . 309 635 108 THR CA C 59.378 0.058 . 310 635 108 THR N N 107.464 0.020 . 311 636 109 LEU H H 7.001 0.008 . 312 636 109 LEU CA C 51.027 0.000 . 313 636 109 LEU N N 125.501 0.017 . 314 637 110 PRO CA C 61.461 0.073 . 315 638 111 CYS H H 8.949 0.004 . 316 638 111 CYS CA C 59.106 0.035 . 317 638 111 CYS N N 114.833 0.027 . 318 639 112 MET H H 7.792 0.004 . 319 639 112 MET HE H 1.608 0.000 . 320 639 112 MET CA C 53.308 0.069 . 321 639 112 MET CE C 13.063 0.000 . 322 639 112 MET N N 120.365 0.030 . 323 640 113 TYR H H 8.819 0.004 . 324 640 113 TYR CA C 60.079 0.077 . 325 640 113 TYR N N 124.893 0.014 . 326 641 114 ASP H H 8.356 0.014 . 327 641 114 ASP CA C 54.507 0.121 . 328 641 114 ASP N N 117.072 0.025 . 329 642 115 GLN H H 6.462 0.008 . 330 642 115 GLN CA C 55.093 0.116 . 331 642 115 GLN N N 112.882 0.006 . 332 643 116 CYS H H 7.939 0.009 . 333 643 116 CYS CA C 59.442 0.063 . 334 643 116 CYS N N 113.818 0.000 . 335 644 117 LYS H H 8.508 0.003 . 336 644 117 LYS CA C 56.501 0.090 . 337 644 117 LYS N N 121.623 0.021 . 338 645 118 HIS H H 6.494 0.010 . 339 645 118 HIS CA C 55.219 0.026 . 340 645 118 HIS N N 118.126 0.011 . 341 646 119 MET H H 6.895 0.009 . 342 646 119 MET HE H 2.021 0.000 . 343 646 119 MET CA C 55.377 0.092 . 344 646 119 MET CE C 15.954 0.000 . 345 646 119 MET N N 115.306 0.009 . 346 647 120 LEU H H 8.130 0.004 . 347 647 120 LEU CA C 53.824 0.073 . 348 647 120 LEU N N 120.767 0.007 . 349 648 121 TYR H H 7.058 0.008 . 350 648 121 TYR CA C 58.060 0.120 . 351 648 121 TYR N N 119.380 0.014 . 352 649 122 VAL H H 6.869 0.008 . 353 649 122 VAL CA C 63.687 0.077 . 354 649 122 VAL N N 116.675 0.014 . 355 650 123 SER H H 7.089 0.008 . 356 650 123 SER CA C 58.171 0.034 . 357 650 123 SER N N 111.082 0.002 . 358 651 124 SER H H 8.248 0.003 . 359 651 124 SER CA C 58.594 0.171 . 360 651 124 SER N N 116.394 0.026 . 361 652 125 GLU H H 7.813 0.009 . 362 652 125 GLU CA C 55.005 0.029 . 363 652 125 GLU N N 123.836 0.024 . 364 653 126 LEU H H 7.554 0.017 . 365 653 126 LEU CA C 55.131 0.184 . 366 653 126 LEU N N 119.813 0.000 . 367 654 127 HIS H H 7.365 0.010 . 368 654 127 HIS CA C 56.561 0.016 . 369 654 127 HIS N N 115.839 0.006 . 370 655 128 ARG H H 8.576 0.008 . 371 655 128 ARG CA C 56.437 0.116 . 372 655 128 ARG N N 123.981 0.000 . 373 656 129 LEU H H 7.699 0.012 . 374 656 129 LEU CA C 56.796 0.019 . 375 656 129 LEU N N 114.979 0.000 . 376 657 130 GLN H H 7.794 0.013 . 377 657 130 GLN CA C 52.747 0.085 . 378 657 130 GLN N N 121.143 0.014 . 379 658 131 VAL H H 6.944 0.009 . 380 658 131 VAL CA C 61.187 0.063 . 381 658 131 VAL N N 120.002 0.002 . 382 659 132 SER H H 9.438 0.007 . 383 659 132 SER CA C 53.889 0.018 . 384 659 132 SER N N 125.980 0.000 . 385 660 133 TYR H H 9.274 0.002 . 386 660 133 TYR CA C 56.834 0.000 . 387 660 133 TYR N N 122.880 0.013 . 388 661 134 GLU H H 8.901 0.007 . 389 661 134 GLU CA C 57.977 0.048 . 390 661 134 GLU N N 116.236 0.018 . 391 662 135 GLU H H 7.397 0.001 . 392 662 135 GLU CA C 56.730 0.085 . 393 662 135 GLU N N 117.672 0.007 . 394 663 136 TYR H H 8.444 0.015 . 395 663 136 TYR CA C 57.850 0.004 . 396 663 136 TYR N N 121.123 0.000 . 397 664 137 LEU H H 8.274 0.000 . 398 664 137 LEU CA C 53.949 0.041 . 399 664 137 LEU N N 119.587 0.000 . 400 665 138 CYS H H 7.241 0.011 . 401 665 138 CYS CA C 60.933 0.000 . 402 665 138 CYS N N 117.939 0.005 . 403 666 139 MET H H 8.598 0.008 . 404 666 139 MET HE H 2.022 0.000 . 405 666 139 MET CA C 56.730 0.006 . 406 666 139 MET CE C 15.031 0.000 . 407 666 139 MET N N 120.004 0.029 . 408 667 140 LYS H H 8.660 0.028 . 409 667 140 LYS CA C 55.451 0.063 . 410 667 140 LYS N N 118.975 0.000 . 411 668 141 THR H H 7.547 0.000 . 412 668 141 THR CA C 61.486 0.000 . 413 668 141 THR N N 108.285 0.000 . 414 669 142 LEU H H 7.291 0.012 . 415 669 142 LEU CA C 54.846 0.094 . 416 669 142 LEU N N 118.773 0.000 . 417 670 143 LEU H H 7.670 0.004 . 418 670 143 LEU CA C 54.935 0.049 . 419 670 143 LEU N N 122.826 0.018 . 420 671 144 LEU H H 7.029 0.010 . 421 671 144 LEU CA C 53.914 0.000 . 422 671 144 LEU N N 122.658 0.012 . 423 672 145 LEU H H 6.798 0.001 . 424 672 145 LEU CA C 49.097 0.005 . 425 672 145 LEU N N 115.441 0.013 . 426 673 146 SER H H 6.957 0.009 . 427 673 146 SER CA C 57.751 0.040 . 428 673 146 SER N N 110.467 0.000 . 429 674 147 SER H H 8.551 0.005 . 430 674 147 SER CA C 55.319 0.028 . 431 674 147 SER N N 119.361 0.008 . 432 675 148 VAL H H 8.353 0.018 . 433 675 148 VAL CA C 54.625 0.000 . 434 675 148 VAL N N 114.402 0.000 . 435 676 149 PRO CA C 63.882 0.072 . 436 677 150 LYS H H 8.220 0.005 . 437 677 150 LYS CA C 56.870 0.145 . 438 677 150 LYS N N 119.453 0.031 . 439 678 151 ASP H H 8.247 0.013 . 440 678 151 ASP CA C 50.862 0.043 . 441 678 151 ASP N N 114.933 0.027 . 442 679 152 GLY H H 7.345 0.004 . 443 679 152 GLY CA C 41.070 0.024 . 444 679 152 GLY N N 107.369 0.008 . 445 680 153 LEU H H 7.866 0.005 . 446 680 153 LEU CA C 50.405 0.147 . 447 680 153 LEU N N 119.431 0.000 . 448 681 154 LYS H H 10.656 0.005 . 449 681 154 LYS CA C 56.768 0.029 . 450 681 154 LYS N N 126.403 0.021 . 451 682 155 SER H H 10.630 0.002 . 452 682 155 SER CA C 52.256 0.048 . 453 682 155 SER N N 121.788 0.027 . 454 683 156 GLN H H 6.779 0.018 . 455 683 156 GLN CA C 56.169 0.026 . 456 683 156 GLN N N 120.635 0.000 . 457 684 157 GLU H H 8.564 0.006 . 458 684 157 GLU CA C 56.956 0.038 . 459 684 157 GLU N N 117.516 0.019 . 460 685 158 LEU H H 7.803 0.001 . 461 685 158 LEU CA C 54.293 0.053 . 462 685 158 LEU N N 121.747 0.017 . 463 686 159 PHE H H 8.236 0.005 . 464 686 159 PHE CA C 59.128 0.161 . 465 686 159 PHE N N 120.459 0.000 . 466 687 160 ASP H H 8.643 0.008 . 467 687 160 ASP CA C 54.871 0.015 . 468 687 160 ASP N N 120.356 0.015 . 469 688 161 GLU H H 7.465 0.009 . 470 688 161 GLU CA C 56.002 0.050 . 471 688 161 GLU N N 121.392 0.007 . 472 689 162 ILE H H 8.610 0.013 . 473 689 162 ILE CA C 62.827 0.004 . 474 689 162 ILE N N 124.213 0.000 . 475 690 163 ARG H H 8.737 0.006 . 476 690 163 ARG CA C 57.841 0.050 . 477 690 163 ARG N N 121.221 0.014 . 478 691 164 MET H H 7.779 0.006 . 479 691 164 MET HE H 2.036 0.000 . 480 691 164 MET CA C 53.953 0.008 . 481 691 164 MET CE C 13.695 0.000 . 482 691 164 MET N N 116.610 0.013 . 483 692 165 THR H H 7.875 0.005 . 484 692 165 THR CA C 64.599 0.205 . 485 692 165 THR N N 118.138 0.000 . 486 693 166 TYR H H 7.554 0.014 . 487 693 166 TYR CA C 60.751 0.115 . 488 693 166 TYR N N 120.651 0.000 . 489 694 167 ILE H H 8.382 0.005 . 490 694 167 ILE CA C 64.036 0.001 . 491 694 167 ILE N N 125.877 0.019 . 492 695 168 LYS H H 7.505 0.007 . 493 695 168 LYS CA C 55.246 0.002 . 494 695 168 LYS N N 120.920 0.008 . 495 696 169 GLU H H 8.595 0.011 . 496 696 169 GLU CA C 55.909 0.000 . 497 696 169 GLU N N 122.787 0.014 . 498 698 171 GLY H H 8.310 0.000 . 499 698 171 GLY CA C 44.919 0.012 . 500 698 171 GLY N N 110.189 0.000 . 501 699 172 LYS H H 7.903 0.006 . 502 699 172 LYS CA C 56.565 0.033 . 503 699 172 LYS N N 121.522 0.007 . 504 700 173 ALA H H 7.937 0.010 . 505 700 173 ALA CA C 51.710 0.082 . 506 700 173 ALA N N 123.311 0.021 . 507 701 174 ILE H H 7.881 0.001 . 508 701 174 ILE CA C 61.594 0.019 . 509 701 174 ILE N N 120.176 0.000 . 510 702 175 VAL H H 7.756 0.009 . 511 702 175 VAL CA C 61.868 0.013 . 512 702 175 VAL N N 119.052 0.000 . 513 703 176 LYS H H 7.476 0.001 . 514 703 176 LYS CA C 55.103 0.000 . 515 703 176 LYS N N 120.933 0.000 . 516 704 177 ARG H H 7.407 0.003 . 517 704 177 ARG CA C 53.923 0.000 . 518 704 177 ARG N N 118.212 0.008 . 519 705 178 GLU CA C 54.084 0.048 . 520 706 179 GLY H H 8.307 0.005 . 521 706 179 GLY CA C 41.996 0.000 . 522 706 179 GLY N N 110.185 0.006 . 523 707 180 ASN H H 8.032 0.014 . 524 707 180 ASN CA C 50.390 0.000 . 525 707 180 ASN N N 115.681 0.009 . 526 711 184 ASN CA C 49.035 0.000 . 527 712 185 TRP H H 8.342 0.006 . 528 712 185 TRP HE1 H 9.547 0.000 . 529 712 185 TRP CA C 53.280 0.000 . 530 712 185 TRP N N 126.403 0.000 . 531 712 185 TRP NE1 N 128.412 0.000 . 532 713 186 GLN H H 0.000 0.000 . 533 713 186 GLN CA C 59.377 0.000 . 534 713 186 GLN N N 0.000 0.000 . 535 714 187 ARG H H 8.032 0.014 . 536 714 187 ARG CA C 56.227 0.044 . 537 714 187 ARG N N 123.865 0.000 . 538 715 188 PHE H H 8.326 0.001 . 539 715 188 PHE CA C 59.373 0.065 . 540 715 188 PHE N N 120.936 0.020 . 541 716 189 TYR H H 8.839 0.005 . 542 716 189 TYR CA C 59.350 0.061 . 543 716 189 TYR N N 123.315 0.022 . 544 717 190 GLN H H 8.269 0.005 . 545 717 190 GLN CA C 56.373 0.016 . 546 717 190 GLN N N 117.216 0.009 . 547 718 191 LEU H H 8.150 0.010 . 548 718 191 LEU CA C 55.092 0.041 . 549 718 191 LEU N N 122.857 0.000 . 550 719 192 THR H H 8.082 0.004 . 551 719 192 THR CA C 61.949 0.000 . 552 719 192 THR N N 105.151 0.000 . 553 720 193 LYS H H 7.848 0.004 . 554 720 193 LYS CA C 55.780 0.109 . 555 720 193 LYS N N 124.450 0.004 . 556 721 194 LEU H H 7.213 0.004 . 557 721 194 LEU CA C 54.954 0.045 . 558 721 194 LEU N N 122.530 0.028 . 559 722 195 LEU H H 8.170 0.004 . 560 722 195 LEU CA C 62.867 0.203 . 561 722 195 LEU N N 118.455 0.006 . 562 723 196 ASP H H 7.552 0.006 . 563 723 196 ASP CA C 58.369 0.000 . 564 723 196 ASP N N 118.772 0.000 . 565 724 197 SER H H 7.271 0.009 . 566 724 197 SER CA C 59.239 0.019 . 567 724 197 SER N N 124.264 0.000 . 568 725 198 MET H H 7.957 0.010 . 569 725 198 MET HE H 1.966 0.000 . 570 725 198 MET CA C 52.052 0.245 . 571 725 198 MET CE C 12.249 0.000 . 572 725 198 MET N N 120.512 0.000 . 573 726 199 HIS H H 7.328 0.010 . 574 726 199 HIS CA C 56.934 0.006 . 575 726 199 HIS N N 116.635 0.000 . 576 727 200 GLU H H 7.327 0.003 . 577 727 200 GLU CA C 55.739 0.067 . 578 727 200 GLU N N 119.971 0.018 . 579 728 201 VAL H H 7.462 0.007 . 580 728 201 VAL CA C 63.572 0.035 . 581 728 201 VAL N N 121.279 0.003 . 582 729 202 VAL H H 8.460 0.011 . 583 729 202 VAL CA C 63.697 0.104 . 584 729 202 VAL N N 117.715 0.000 . 585 730 203 GLU H H 7.673 0.013 . 586 730 203 GLU CA C 57.264 0.097 . 587 730 203 GLU N N 121.425 0.000 . 588 731 204 ASN H H 7.010 0.005 . 589 731 204 ASN CA C 53.639 0.030 . 590 731 204 ASN N N 115.702 0.013 . 591 732 205 LEU H H 7.755 0.006 . 592 732 205 LEU CA C 54.909 0.089 . 593 732 205 LEU N N 119.420 0.026 . 594 733 206 LEU H H 9.193 0.002 . 595 733 206 LEU CA C 53.921 0.001 . 596 733 206 LEU N N 120.044 0.028 . 597 734 207 ASN H H 7.618 0.004 . 598 734 207 ASN CA C 53.787 0.057 . 599 734 207 ASN N N 117.300 0.020 . 600 735 208 TYR H H 7.012 0.009 . 601 735 208 TYR CA C 58.582 0.087 . 602 735 208 TYR N N 118.870 0.003 . 603 736 209 CYS H H 8.638 0.014 . 604 736 209 CYS CA C 59.234 0.046 . 605 736 209 CYS N N 122.824 0.000 . 606 737 210 PHE H H 9.415 0.014 . 607 737 210 PHE CA C 54.378 0.000 . 608 737 210 PHE N N 118.014 0.000 . 609 738 211 GLN H H 8.058 0.001 . 610 738 211 GLN CA C 54.103 0.001 . 611 738 211 GLN N N 116.916 0.025 . 612 739 212 THR H H 8.342 0.009 . 613 739 212 THR CA C 60.992 0.000 . 614 739 212 THR N N 113.273 0.029 . 615 740 213 PHE H H 8.058 0.000 . 616 740 213 PHE CA C 66.528 0.039 . 617 740 213 PHE N N 126.855 0.000 . 618 741 214 LEU H H 7.659 0.008 . 619 741 214 LEU CA C 52.181 0.064 . 620 741 214 LEU N N 115.837 0.012 . 621 742 215 ASP H H 7.130 0.004 . 622 742 215 ASP CA C 51.429 0.065 . 623 742 215 ASP N N 119.725 0.011 . 624 743 216 LYS H H 8.549 0.005 . 625 743 216 LYS CA C 53.944 0.000 . 626 743 216 LYS N N 126.440 0.026 . 627 744 217 THR H H 8.335 0.000 . 628 744 217 THR CA C 63.276 0.158 . 629 744 217 THR N N 111.301 0.021 . 630 745 218 MET H H 8.531 0.018 . 631 745 218 MET HE H 2.021 0.000 . 632 745 218 MET CA C 52.742 0.112 . 633 745 218 MET CE C 14.410 0.000 . 634 745 218 MET N N 118.688 0.001 . 635 746 219 SER H H 8.316 0.000 . 636 746 219 SER CA C 59.366 0.079 . 637 746 219 SER N N 121.259 0.000 . 638 747 220 ILE H H 8.008 0.017 . 639 747 220 ILE CA C 63.441 0.042 . 640 747 220 ILE N N 122.482 0.001 . 641 748 221 GLU H H 8.515 0.007 . 642 748 221 GLU CA C 55.536 0.120 . 643 748 221 GLU N N 120.215 0.000 . 644 749 222 PHE H H 7.950 0.009 . 645 749 222 PHE CA C 57.405 0.000 . 646 749 222 PHE N N 116.527 0.000 . 647 750 223 PRO CA C 66.831 0.000 . 648 751 224 GLU H H 9.076 0.007 . 649 751 224 GLU N N 123.443 0.000 . 650 752 225 MET H H 9.022 0.004 . 651 752 225 MET HE H 1.913 0.000 . 652 752 225 MET CA C 55.478 0.000 . 653 752 225 MET CE C 16.793 0.000 . 654 752 225 MET N N 116.854 0.000 . 655 753 226 LEU H H 6.380 0.013 . 656 753 226 LEU CA C 52.984 0.040 . 657 753 226 LEU N N 111.560 0.000 . 658 754 227 ALA H H 8.335 0.001 . 659 754 227 ALA CA C 52.359 0.052 . 660 754 227 ALA N N 121.796 0.000 . 661 755 228 GLU H H 8.229 0.005 . 662 755 228 GLU CA C 56.959 0.047 . 663 755 228 GLU N N 119.058 0.000 . 664 756 229 ILE H H 6.888 0.012 . 665 756 229 ILE CA C 62.334 0.040 . 666 756 229 ILE N N 119.091 0.000 . 667 757 230 ILE H H 8.506 0.006 . 668 757 230 ILE CA C 62.807 0.000 . 669 757 230 ILE N N 121.169 0.022 . 670 758 231 THR H H 7.716 0.010 . 671 758 231 THR CA C 63.865 0.058 . 672 758 231 THR N N 113.421 0.000 . 673 759 232 ASN H H 7.179 0.009 . 674 759 232 ASN CA C 52.967 0.000 . 675 759 232 ASN N N 117.270 0.000 . 676 760 233 GLN H H 0.000 0.000 . 677 760 233 GLN CA C 57.515 0.000 . 678 760 233 GLN N N 0.000 0.000 . 679 761 234 ILE H H 7.798 0.008 . 680 761 234 ILE CA C 58.750 0.000 . 681 761 234 ILE N N 124.435 0.000 . 682 762 235 PRO CA C 62.465 0.048 . 683 763 236 LYS H H 6.702 0.007 . 684 763 236 LYS CA C 55.050 0.061 . 685 763 236 LYS N N 116.058 0.001 . 686 764 237 TYR H H 8.021 0.017 . 687 764 237 TYR CA C 58.398 0.000 . 688 764 237 TYR N N 118.805 0.000 . 689 765 238 SER H H 8.356 0.007 . 690 765 238 SER CA C 58.413 0.160 . 691 765 238 SER N N 115.785 0.005 . 692 766 239 ASN H H 7.506 0.014 . 693 766 239 ASN CA C 49.898 0.056 . 694 766 239 ASN N N 116.348 0.000 . 695 767 240 GLY H H 7.545 0.005 . 696 767 240 GLY CA C 43.520 0.057 . 697 767 240 GLY N N 108.390 0.028 . 698 768 241 ASN H H 8.184 0.005 . 699 768 241 ASN CA C 49.824 0.054 . 700 768 241 ASN N N 118.043 0.000 . 701 769 242 ILE H H 7.810 0.004 . 702 769 242 ILE CA C 58.170 0.089 . 703 769 242 ILE N N 121.471 0.000 . 704 770 243 LYS H H 9.211 0.005 . 705 770 243 LYS CA C 52.019 0.087 . 706 770 243 LYS N N 131.476 0.010 . 707 771 244 LYS H H 8.190 0.004 . 708 771 244 LYS CA C 52.494 0.131 . 709 771 244 LYS N N 127.252 0.014 . 710 772 245 LEU H H 8.558 0.008 . 711 772 245 LEU CA C 51.303 0.104 . 712 772 245 LEU N N 125.363 0.023 . 713 773 246 LEU H H 7.952 0.002 . 714 773 246 LEU CA C 50.536 0.094 . 715 773 246 LEU N N 125.509 0.005 . 716 774 247 PHE H H 11.868 0.008 . 717 774 247 PHE CA C 58.391 0.124 . 718 774 247 PHE N N 126.058 0.020 . 719 775 248 HIS H H 9.243 0.006 . 720 775 248 HIS CA C 52.120 0.013 . 721 775 248 HIS N N 121.142 0.026 . 722 776 249 GLN H H 8.190 0.006 . 723 776 249 GLN CA C 52.787 0.036 . 724 776 249 GLN N N 122.053 0.013 . 725 777 250 LYS H H 7.901 0.004 . 726 777 250 LYS CA C 54.742 0.000 . 727 777 250 LYS N N 128.429 0.013 . stop_ save_