data_26756 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, 15N backbone and 1H, 13C methionine methyl chemical shifts of human wildtype Glucocorticoid receptor Ligand Binding Domain ; _BMRB_accession_number 26756 _BMRB_flat_file_name bmr26756.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" 234 "13C chemical shifts" 463 "15N chemical shifts" 221 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 26757 'human F602S 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, 1' $Glucocorticoid_Receptor_Ligand_Binding_Domain 'Dexamethasone, 1' $entity_DEX 'TIF-2 Nuclear coactivator 2, 1' $TIF-2_Nuclear_coactivator_2 'CHAPS, 1' $entity_CPS 'Glucocorticoid Receptor Ligand Binding Domain, 2' $Glucocorticoid_Receptor_Ligand_Binding_Domain 'Dexamethasone, 2' $entity_DEX 'TIF-2 Nuclear coactivator 2, 2' $TIF-2_Nuclear_coactivator_2 'CHAPS, 2' $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 29078.9 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 250 _Mol_residue_sequence ; GTPTLVSLLEVIEPEVLYAG YDSSVPDSYWRIMTTLNMLG GRQVIAAVKWAKAIPGFRNL HLDDQMTLLQYSWMFLMAFA 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 PHE 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_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_6 _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 direct . . . 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_ _Experiment_label '1H-15N TROSY' '2D 1H-13C HSQC' '3D HNCA' '3D HN(CO)CA' '3D HNCO' '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, 1' _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 C C 174.908 0.000 . 2 530 3 PRO CA C 57.989 0.000 . 3 531 4 THR H H 6.898 0.058 . 4 531 4 THR CA C 65.006 0.000 . 5 531 4 THR N N 113.585 0.010 . 6 534 7 SER H H 8.070 0.067 . 7 534 7 SER C C 173.214 0.000 . 8 534 7 SER CA C 57.148 0.008 . 9 534 7 SER N N 112.534 0.003 . 10 535 8 LEU H H 8.920 0.064 . 11 535 8 LEU C C 170.226 0.000 . 12 535 8 LEU CA C 55.220 0.000 . 13 535 8 LEU N N 123.893 0.013 . 14 536 9 LEU H H 7.350 0.061 . 15 536 9 LEU CA C 50.249 0.000 . 16 536 9 LEU N N 116.893 0.029 . 17 537 10 GLU C C 176.190 0.000 . 18 537 10 GLU CA C 56.670 0.000 . 19 538 11 VAL H H 7.296 0.060 . 20 538 11 VAL C C 175.106 0.000 . 21 538 11 VAL CA C 61.827 0.000 . 22 538 11 VAL N N 116.789 0.016 . 23 539 12 ILE H H 7.371 0.073 . 24 539 12 ILE C C 172.979 0.000 . 25 539 12 ILE CA C 58.558 0.008 . 26 539 12 ILE N N 110.982 0.003 . 27 540 13 GLU H H 6.914 0.061 . 28 540 13 GLU CA C 50.886 0.000 . 29 540 13 GLU N N 126.425 0.044 . 30 541 14 PRO C C 174.426 0.000 . 31 541 14 PRO CA C 60.382 0.000 . 32 542 15 GLU H H 8.510 0.064 . 33 542 15 GLU C C 172.957 0.021 . 34 542 15 GLU CA C 52.876 0.025 . 35 542 15 GLU N N 123.575 0.020 . 36 543 16 VAL H H 8.306 0.058 . 37 543 16 VAL C C 173.256 0.054 . 38 543 16 VAL CA C 60.096 0.152 . 39 543 16 VAL N N 123.046 0.017 . 40 544 17 LEU H H 7.991 0.059 . 41 544 17 LEU C C 174.542 0.057 . 42 544 17 LEU CA C 50.549 0.022 . 43 544 17 LEU N N 127.856 0.036 . 44 545 18 TYR H H 8.865 0.056 . 45 545 18 TYR C C 173.618 0.088 . 46 545 18 TYR CA C 55.611 0.103 . 47 545 18 TYR N N 120.205 0.026 . 48 546 19 ALA H H 11.309 0.061 . 49 546 19 ALA C C 176.125 0.104 . 50 546 19 ALA CA C 50.218 0.026 . 51 546 19 ALA N N 126.662 0.013 . 52 547 20 GLY H H 10.260 0.063 . 53 547 20 GLY C C 171.620 0.000 . 54 547 20 GLY CA C 42.837 0.045 . 55 547 20 GLY N N 110.727 0.016 . 56 548 21 TYR H H 6.894 0.057 . 57 548 21 TYR C C 173.670 0.084 . 58 548 21 TYR CA C 55.034 0.000 . 59 548 21 TYR N N 120.528 0.022 . 60 549 22 ASP H H 7.622 0.051 . 61 549 22 ASP C C 174.846 0.175 . 62 549 22 ASP CA C 52.146 0.000 . 63 549 22 ASP N N 116.840 0.031 . 64 550 23 SER H H 7.426 0.062 . 65 550 23 SER C C 173.479 0.045 . 66 550 23 SER CA C 52.971 0.000 . 67 550 23 SER N N 117.100 0.037 . 68 551 24 SER H H 8.035 0.068 . 69 551 24 SER C C 176.091 0.137 . 70 551 24 SER CA C 53.493 0.000 . 71 551 24 SER N N 119.026 0.017 . 72 552 25 VAL H H 7.637 0.053 . 73 552 25 VAL CA C 58.310 0.000 . 74 552 25 VAL N N 116.922 0.036 . 75 553 26 PRO C C 175.545 0.000 . 76 553 26 PRO CA C 60.033 0.000 . 77 554 27 ASP H H 9.021 0.058 . 78 554 27 ASP C C 172.981 0.112 . 79 554 27 ASP CA C 52.072 0.014 . 80 554 27 ASP N N 123.544 0.028 . 81 555 28 SER H H 6.947 0.055 . 82 555 28 SER C C 171.228 0.017 . 83 555 28 SER CA C 53.791 0.148 . 84 555 28 SER N N 110.275 0.024 . 85 556 29 TYR H H 9.283 0.065 . 86 556 29 TYR N N 122.475 0.017 . 87 557 30 TRP H H 7.607 0.000 . 88 557 30 TRP HE1 H 10.071 0.000 . 89 557 30 TRP C C 173.936 0.000 . 90 557 30 TRP N N 125.923 0.000 . 91 557 30 TRP NE1 N 130.854 0.000 . 92 558 31 ARG H H 8.579 0.071 . 93 558 31 ARG C C 172.322 0.000 . 94 558 31 ARG CA C 58.183 0.000 . 95 558 31 ARG N N 123.648 0.017 . 96 559 32 ILE H H 8.024 0.059 . 97 559 32 ILE CA C 58.791 0.000 . 98 559 32 ILE N N 129.000 0.040 . 99 560 33 MET HE H 2.018 0.000 . 100 560 33 MET CE C 13.803 0.000 . 101 561 34 THR H H 8.113 0.077 . 102 561 34 THR C C 173.886 0.000 . 103 561 34 THR CA C 64.490 0.018 . 104 561 34 THR N N 117.418 0.011 . 105 562 35 THR H H 7.788 0.065 . 106 562 35 THR C C 174.123 0.000 . 107 562 35 THR CA C 64.866 0.000 . 108 562 35 THR N N 118.513 0.035 . 109 563 36 LEU H H 8.673 0.058 . 110 563 36 LEU C C 176.662 0.000 . 111 563 36 LEU CA C 54.787 0.000 . 112 563 36 LEU N N 122.295 0.025 . 113 564 37 ASN H H 8.454 0.067 . 114 564 37 ASN C C 172.901 0.000 . 115 564 37 ASN CA C 52.745 0.000 . 116 564 37 ASN N N 120.897 0.034 . 117 565 38 MET H H 8.092 0.062 . 118 565 38 MET HE H 1.906 0.000 . 119 565 38 MET C C 177.368 0.000 . 120 565 38 MET CA C 52.746 0.045 . 121 565 38 MET CE C 15.036 0.000 . 122 565 38 MET N N 119.398 0.017 . 123 566 39 LEU H H 8.511 0.058 . 124 566 39 LEU C C 175.926 0.000 . 125 566 39 LEU CA C 54.834 0.020 . 126 566 39 LEU N N 123.759 0.026 . 127 567 40 GLY H H 9.425 0.060 . 128 567 40 GLY C C 172.912 0.258 . 129 567 40 GLY CA C 44.507 0.056 . 130 567 40 GLY N N 108.741 0.042 . 131 568 41 GLY H H 8.443 0.059 . 132 568 41 GLY C C 172.244 0.141 . 133 568 41 GLY CA C 44.865 0.013 . 134 568 41 GLY N N 107.492 0.008 . 135 569 42 ARG H H 7.152 0.059 . 136 569 42 ARG C C 177.520 0.135 . 137 569 42 ARG CA C 56.760 0.112 . 138 569 42 ARG N N 120.352 0.060 . 139 570 43 GLN H H 8.867 0.056 . 140 570 43 GLN C C 177.865 0.123 . 141 570 43 GLN CA C 55.499 0.095 . 142 570 43 GLN N N 121.794 0.032 . 143 571 44 VAL H H 8.726 0.060 . 144 571 44 VAL C C 174.177 0.000 . 145 571 44 VAL CA C 64.139 0.025 . 146 571 44 VAL N N 123.093 0.016 . 147 572 45 ILE H H 7.636 0.055 . 148 572 45 ILE CA C 63.803 0.000 . 149 572 45 ILE N N 121.184 0.010 . 150 573 46 ALA C C 177.751 0.000 . 151 573 46 ALA CA C 51.788 0.000 . 152 574 47 ALA H H 8.376 0.064 . 153 574 47 ALA C C 176.397 0.000 . 154 574 47 ALA CA C 51.464 0.000 . 155 574 47 ALA N N 123.130 0.019 . 156 575 48 VAL H H 8.222 0.062 . 157 575 48 VAL C C 173.907 0.000 . 158 575 48 VAL CA C 64.163 0.161 . 159 575 48 VAL N N 120.839 0.016 . 160 576 49 LYS H H 6.875 0.059 . 161 576 49 LYS C C 176.318 0.000 . 162 576 49 LYS CA C 56.962 0.045 . 163 576 49 LYS N N 118.421 0.040 . 164 577 50 TRP H H 7.755 0.058 . 165 577 50 TRP HE1 H 10.543 0.000 . 166 577 50 TRP C C 173.078 0.000 . 167 577 50 TRP CA C 57.829 0.014 . 168 577 50 TRP N N 121.091 0.024 . 169 577 50 TRP NE1 N 132.353 0.000 . 170 578 51 ALA H H 8.514 0.057 . 171 578 51 ALA C C 176.188 0.060 . 172 578 51 ALA CA C 50.751 0.018 . 173 578 51 ALA N N 121.196 0.022 . 174 579 52 LYS H H 7.432 0.058 . 175 579 52 LYS C C 174.706 0.115 . 176 579 52 LYS CA C 56.121 0.003 . 177 579 52 LYS N N 110.216 0.056 . 178 580 53 ALA H H 7.557 0.055 . 179 580 53 ALA C C 173.724 0.026 . 180 580 53 ALA CA C 48.255 0.060 . 181 580 53 ALA N N 123.193 0.045 . 182 581 54 ILE H H 7.194 0.055 . 183 581 54 ILE C C 173.785 0.000 . 184 581 54 ILE CA C 55.964 0.000 . 185 581 54 ILE N N 123.949 0.040 . 186 582 55 PRO C C 173.732 0.000 . 187 582 55 PRO CA C 62.038 0.000 . 188 583 56 GLY H H 8.858 0.063 . 189 583 56 GLY C C 172.028 0.000 . 190 583 56 GLY CA C 42.591 0.067 . 191 583 56 GLY N N 113.859 0.026 . 192 584 57 PHE H H 8.104 0.051 . 193 584 57 PHE C C 174.546 0.135 . 194 584 57 PHE CA C 60.123 0.157 . 195 584 57 PHE N N 123.203 0.014 . 196 585 58 ARG H H 8.527 0.058 . 197 585 58 ARG C C 173.228 0.153 . 198 585 58 ARG CA C 53.538 0.111 . 199 585 58 ARG N N 111.788 0.033 . 200 586 59 ASN H H 7.424 0.062 . 201 586 59 ASN C C 173.355 0.018 . 202 586 59 ASN CA C 50.975 0.068 . 203 586 59 ASN N N 115.762 0.048 . 204 587 60 LEU H H 7.167 0.047 . 205 587 60 LEU C C 174.125 0.115 . 206 587 60 LEU CA C 51.712 0.004 . 207 587 60 LEU N N 120.436 0.042 . 208 588 61 HIS H H 8.181 0.066 . 209 588 61 HIS C C 174.488 0.082 . 210 588 61 HIS CA C 55.878 0.125 . 211 588 61 HIS N N 123.418 0.017 . 212 589 62 LEU H H 8.527 0.057 . 213 589 62 LEU C C 176.450 0.078 . 214 589 62 LEU CA C 55.772 0.024 . 215 589 62 LEU N N 131.889 0.044 . 216 590 63 ASP H H 11.553 0.066 . 217 590 63 ASP C C 177.441 0.000 . 218 590 63 ASP CA C 54.885 0.104 . 219 590 63 ASP N N 121.310 0.058 . 220 591 64 ASP H H 7.446 0.061 . 221 591 64 ASP C C 175.136 0.098 . 222 591 64 ASP CA C 53.455 0.076 . 223 591 64 ASP N N 121.577 0.040 . 224 592 65 GLN H H 7.815 0.061 . 225 592 65 GLN C C 175.764 0.000 . 226 592 65 GLN CA C 56.376 0.030 . 227 592 65 GLN N N 120.318 0.024 . 228 593 66 MET H H 7.810 0.066 . 229 593 66 MET HE H 2.031 0.000 . 230 593 66 MET C C 177.469 0.000 . 231 593 66 MET CA C 56.895 0.146 . 232 593 66 MET CE C 14.465 0.000 . 233 593 66 MET N N 115.341 0.034 . 234 594 67 THR H H 8.423 0.060 . 235 594 67 THR C C 173.073 0.000 . 236 594 67 THR CA C 58.410 0.193 . 237 594 67 THR N N 114.135 0.017 . 238 595 68 LEU H H 8.144 0.066 . 239 595 68 LEU C C 178.465 0.000 . 240 595 68 LEU CA C 55.361 0.014 . 241 595 68 LEU N N 123.059 0.016 . 242 596 69 LEU H H 7.716 0.057 . 243 596 69 LEU C C 175.596 0.120 . 244 596 69 LEU CA C 55.556 0.083 . 245 596 69 LEU N N 121.488 0.014 . 246 597 70 GLN H H 8.360 0.057 . 247 597 70 GLN C C 175.488 0.071 . 248 597 70 GLN CA C 58.313 0.084 . 249 597 70 GLN N N 117.006 0.054 . 250 598 71 TYR H H 7.697 0.063 . 251 598 71 TYR C C 178.016 0.000 . 252 598 71 TYR CA C 54.475 0.003 . 253 598 71 TYR N N 116.248 0.050 . 254 599 72 SER H H 8.650 0.064 . 255 599 72 SER C C 176.988 0.000 . 256 599 72 SER CA C 58.475 0.110 . 257 599 72 SER N N 119.814 0.036 . 258 600 73 TRP H H 8.072 0.061 . 259 600 73 TRP HE1 H 9.884 0.000 . 260 600 73 TRP CA C 59.300 0.000 . 261 600 73 TRP N N 126.174 0.054 . 262 600 73 TRP NE1 N 129.658 0.000 . 263 601 74 MET HE H 1.553 0.000 . 264 601 74 MET CE C 16.934 0.000 . 265 603 76 LEU C C 176.806 0.000 . 266 603 76 LEU CA C 54.582 0.000 . 267 604 77 MET H H 8.374 0.054 . 268 604 77 MET HE H 1.951 0.000 . 269 604 77 MET C C 178.137 0.067 . 270 604 77 MET CA C 53.295 0.010 . 271 604 77 MET CE C 17.868 0.000 . 272 604 77 MET N N 115.679 0.019 . 273 605 78 ALA H H 8.520 0.057 . 274 605 78 ALA C C 176.322 0.000 . 275 605 78 ALA CA C 51.886 0.000 . 276 605 78 ALA N N 122.038 0.023 . 277 607 80 ALA C C 170.659 0.000 . 278 607 80 ALA CA C 53.220 0.000 . 279 608 81 LEU H H 7.383 0.051 . 280 608 81 LEU C C 177.688 0.000 . 281 608 81 LEU CA C 54.552 0.053 . 282 608 81 LEU N N 124.113 0.029 . 283 609 82 GLY H H 8.169 0.062 . 284 609 82 GLY C C 171.706 0.000 . 285 609 82 GLY CA C 43.649 0.041 . 286 609 82 GLY N N 111.164 0.036 . 287 610 83 TRP H H 8.096 0.056 . 288 610 83 TRP HE1 H 10.110 0.000 . 289 610 83 TRP C C 174.345 0.116 . 290 610 83 TRP CA C 57.759 0.080 . 291 610 83 TRP N N 124.647 0.017 . 292 610 83 TRP NE1 N 129.828 0.000 . 293 611 84 ARG H H 8.406 0.056 . 294 611 84 ARG C C 176.724 0.021 . 295 611 84 ARG CA C 57.148 0.059 . 296 611 84 ARG N N 116.005 0.016 . 297 612 85 SER H H 7.774 0.061 . 298 612 85 SER CA C 58.656 0.000 . 299 612 85 SER N N 113.785 0.012 . 300 614 87 ARG C C 177.421 0.000 . 301 615 88 GLN H H 8.123 0.067 . 302 615 88 GLN C C 177.017 0.000 . 303 615 88 GLN CA C 56.204 0.063 . 304 615 88 GLN N N 121.511 0.036 . 305 616 89 SER H H 8.325 0.058 . 306 616 89 SER C C 175.316 0.011 . 307 616 89 SER CA C 54.114 0.112 . 308 616 89 SER N N 120.291 0.021 . 309 617 90 SER H H 8.104 0.055 . 310 617 90 SER C C 177.632 0.000 . 311 617 90 SER CA C 59.064 0.016 . 312 617 90 SER N N 119.040 0.015 . 313 618 91 ALA H H 8.127 0.055 . 314 618 91 ALA C C 175.350 0.000 . 315 618 91 ALA CA C 51.763 0.199 . 316 618 91 ALA N N 122.319 0.014 . 317 619 92 ASN H H 8.017 0.057 . 318 619 92 ASN C C 177.317 0.069 . 319 619 92 ASN CA C 51.594 0.121 . 320 619 92 ASN N N 120.070 0.051 . 321 620 93 LEU H H 7.436 0.058 . 322 620 93 LEU C C 177.167 0.074 . 323 620 93 LEU CA C 54.713 0.039 . 324 620 93 LEU N N 119.161 0.014 . 325 621 94 LEU H H 7.620 0.058 . 326 621 94 LEU C C 177.132 0.208 . 327 621 94 LEU CA C 55.934 0.093 . 328 621 94 LEU N N 119.056 0.016 . 329 622 95 CYS H H 8.818 0.066 . 330 622 95 CYS C C 175.281 0.150 . 331 622 95 CYS CA C 56.909 0.053 . 332 622 95 CYS N N 118.852 0.021 . 333 623 96 PHE H H 9.042 0.057 . 334 623 96 PHE C C 170.678 0.068 . 335 623 96 PHE CA C 57.046 0.021 . 336 623 96 PHE N N 115.911 0.032 . 337 624 97 ALA H H 6.779 0.057 . 338 624 97 ALA C C 170.986 0.000 . 339 624 97 ALA CA C 55.392 0.000 . 340 624 97 ALA N N 121.630 0.028 . 341 625 98 PRO C C 173.187 0.000 . 342 625 98 PRO CA C 61.776 0.000 . 343 626 99 ASP H H 8.629 0.056 . 344 626 99 ASP C C 172.577 0.087 . 345 626 99 ASP CA C 49.006 0.026 . 346 626 99 ASP N N 109.800 0.019 . 347 627 100 LEU H H 7.863 0.062 . 348 627 100 LEU C C 168.940 0.034 . 349 627 100 LEU CA C 52.971 0.090 . 350 627 100 LEU N N 123.240 0.047 . 351 628 101 ILE H H 8.269 0.056 . 352 628 101 ILE C C 174.428 0.119 . 353 628 101 ILE CA C 56.257 0.032 . 354 628 101 ILE N N 126.652 0.022 . 355 629 102 ILE H H 9.086 0.057 . 356 629 102 ILE C C 170.300 0.077 . 357 629 102 ILE CA C 57.273 0.177 . 358 629 102 ILE N N 129.261 0.033 . 359 630 103 ASN H H 7.021 0.056 . 360 630 103 ASN C C 172.118 0.077 . 361 630 103 ASN CA C 47.743 0.019 . 362 630 103 ASN N N 126.522 0.058 . 363 631 104 GLU H H 9.078 0.063 . 364 631 104 GLU C C 175.710 0.000 . 365 631 104 GLU CA C 57.746 0.068 . 366 631 104 GLU N N 119.817 0.018 . 367 632 105 GLN H H 7.911 0.058 . 368 632 105 GLN C C 177.171 0.074 . 369 632 105 GLN CA C 56.105 0.032 . 370 632 105 GLN N N 117.530 0.043 . 371 633 106 ARG H H 8.036 0.060 . 372 633 106 ARG C C 174.479 0.024 . 373 633 106 ARG CA C 56.045 0.020 . 374 633 106 ARG N N 120.416 0.033 . 375 634 107 MET H H 8.038 0.059 . 376 634 107 MET HE H 1.833 0.000 . 377 634 107 MET C C 172.749 0.041 . 378 634 107 MET CA C 54.160 0.024 . 379 634 107 MET CE C 14.896 0.000 . 380 634 107 MET N N 116.918 0.050 . 381 635 108 THR H H 7.353 0.056 . 382 635 108 THR C C 172.762 0.017 . 383 635 108 THR CA C 59.370 0.033 . 384 635 108 THR N N 107.404 0.020 . 385 636 109 LEU H H 7.117 0.056 . 386 636 109 LEU C C 172.350 0.000 . 387 636 109 LEU CA C 51.088 0.000 . 388 636 109 LEU N N 125.379 0.017 . 389 637 110 PRO C C 174.869 0.000 . 390 637 110 PRO CA C 61.613 0.000 . 391 638 111 CYS H H 9.062 0.065 . 392 638 111 CYS C C 172.843 0.000 . 393 638 111 CYS CA C 59.150 0.009 . 394 638 111 CYS N N 114.722 0.040 . 395 639 112 MET H H 7.904 0.057 . 396 639 112 MET HE H 1.602 0.000 . 397 639 112 MET C C 176.571 0.071 . 398 639 112 MET CA C 53.466 0.003 . 399 639 112 MET CE C 13.150 0.000 . 400 639 112 MET N N 120.205 0.053 . 401 640 113 TYR H H 8.934 0.060 . 402 640 113 TYR C C 173.977 0.033 . 403 640 113 TYR CA C 59.971 0.043 . 404 640 113 TYR N N 124.743 0.030 . 405 641 114 ASP H H 8.487 0.058 . 406 641 114 ASP C C 174.022 0.032 . 407 641 114 ASP CA C 54.081 0.236 . 408 641 114 ASP N N 116.956 0.022 . 409 642 115 GLN H H 6.583 0.060 . 410 642 115 GLN C C 173.983 0.071 . 411 642 115 GLN CA C 55.168 0.135 . 412 642 115 GLN N N 112.771 0.034 . 413 643 116 CYS H H 8.037 0.057 . 414 643 116 CYS C C 175.060 0.063 . 415 643 116 CYS CA C 59.367 0.003 . 416 643 116 CYS N N 113.726 0.015 . 417 644 117 LYS H H 8.605 0.059 . 418 644 117 LYS C C 174.456 0.044 . 419 644 117 LYS CA C 56.451 0.134 . 420 644 117 LYS N N 121.500 0.015 . 421 645 118 HIS H H 6.617 0.062 . 422 645 118 HIS C C 173.917 0.000 . 423 645 118 HIS CA C 55.328 0.105 . 424 645 118 HIS N N 118.024 0.021 . 425 646 119 MET H H 7.000 0.051 . 426 646 119 MET HE H 2.003 0.000 . 427 646 119 MET C C 176.539 0.071 . 428 646 119 MET CA C 55.410 0.000 . 429 646 119 MET CE C 15.868 0.000 . 430 646 119 MET N N 115.164 0.052 . 431 647 120 LEU H H 8.218 0.067 . 432 647 120 LEU C C 175.971 0.101 . 433 647 120 LEU CA C 53.648 0.111 . 434 647 120 LEU N N 120.712 0.017 . 435 648 121 TYR H H 7.174 0.056 . 436 648 121 TYR C C 173.523 0.083 . 437 648 121 TYR CA C 57.923 0.042 . 438 648 121 TYR N N 119.275 0.022 . 439 649 122 VAL H H 7.004 0.057 . 440 649 122 VAL C C 174.868 0.037 . 441 649 122 VAL CA C 63.714 0.001 . 442 649 122 VAL N N 116.420 0.047 . 443 650 123 SER H H 7.210 0.055 . 444 650 123 SER C C 173.954 0.000 . 445 650 123 SER CA C 58.069 0.143 . 446 650 123 SER N N 111.000 0.020 . 447 651 124 SER H H 8.358 0.060 . 448 651 124 SER C C 175.234 0.224 . 449 651 124 SER CA C 58.372 0.047 . 450 651 124 SER N N 116.402 0.015 . 451 652 125 GLU H H 7.946 0.058 . 452 652 125 GLU C C 175.921 0.028 . 453 652 125 GLU CA C 55.068 0.008 . 454 652 125 GLU N N 123.697 0.033 . 455 653 126 LEU H H 7.668 0.055 . 456 653 126 LEU C C 175.267 0.036 . 457 653 126 LEU CA C 55.015 0.071 . 458 653 126 LEU N N 119.677 0.046 . 459 654 127 HIS H H 7.491 0.053 . 460 654 127 HIS C C 176.396 0.001 . 461 654 127 HIS CA C 56.575 0.079 . 462 654 127 HIS N N 115.763 0.045 . 463 655 128 ARG H H 8.686 0.057 . 464 655 128 ARG C C 176.059 0.131 . 465 655 128 ARG CA C 56.538 0.043 . 466 655 128 ARG N N 123.874 0.042 . 467 656 129 LEU H H 7.828 0.055 . 468 656 129 LEU C C 173.546 0.104 . 469 656 129 LEU CA C 51.471 0.002 . 470 656 129 LEU N N 114.851 0.028 . 471 657 130 GLN H H 7.918 0.062 . 472 657 130 GLN C C 173.656 0.140 . 473 657 130 GLN CA C 52.555 0.186 . 474 657 130 GLN N N 121.070 0.051 . 475 658 131 VAL H H 7.075 0.056 . 476 658 131 VAL C C 173.684 0.112 . 477 658 131 VAL CA C 61.240 0.026 . 478 658 131 VAL N N 119.871 0.018 . 479 659 132 SER H H 9.559 0.061 . 480 659 132 SER C C 172.311 0.060 . 481 659 132 SER CA C 53.974 0.016 . 482 659 132 SER N N 125.747 0.041 . 483 660 133 TYR H H 9.410 0.061 . 484 660 133 TYR C C 174.407 0.158 . 485 660 133 TYR CA C 56.864 0.098 . 486 660 133 TYR N N 122.810 0.027 . 487 661 134 GLU H H 9.041 0.064 . 488 661 134 GLU C C 176.490 0.025 . 489 661 134 GLU CA C 57.889 0.062 . 490 661 134 GLU N N 116.222 0.025 . 491 662 135 GLU H H 7.532 0.056 . 492 662 135 GLU C C 175.532 0.151 . 493 662 135 GLU CA C 56.698 0.029 . 494 662 135 GLU N N 117.657 0.036 . 495 663 136 TYR H H 8.605 0.060 . 496 663 136 TYR C C 173.846 0.088 . 497 663 136 TYR CA C 57.867 0.094 . 498 663 136 TYR N N 121.237 0.021 . 499 664 137 LEU H H 8.436 0.061 . 500 664 137 LEU C C 179.105 0.039 . 501 664 137 LEU CA C 54.002 0.045 . 502 664 137 LEU N N 119.615 0.036 . 503 665 138 CYS H H 7.383 0.063 . 504 665 138 CYS C C 173.906 0.000 . 505 665 138 CYS CA C 61.044 0.057 . 506 665 138 CYS N N 117.956 0.026 . 507 666 139 MET H H 8.731 0.071 . 508 666 139 MET HE H 2.047 0.000 . 509 666 139 MET C C 173.541 0.005 . 510 666 139 MET CA C 56.889 0.010 . 511 666 139 MET CE C 15.083 0.000 . 512 666 139 MET N N 119.879 0.043 . 513 667 140 LYS H H 8.824 0.059 . 514 667 140 LYS C C 173.319 0.122 . 515 667 140 LYS CA C 57.539 0.050 . 516 667 140 LYS N N 119.036 0.051 . 517 668 141 THR H H 7.697 0.065 . 518 668 141 THR C C 173.296 0.169 . 519 668 141 THR CA C 61.284 0.241 . 520 668 141 THR N N 108.317 0.055 . 521 669 142 LEU H H 7.402 0.057 . 522 669 142 LEU C C 177.999 0.089 . 523 669 142 LEU CA C 54.665 0.068 . 524 669 142 LEU N N 118.504 0.048 . 525 670 143 LEU H H 7.699 0.057 . 526 670 143 LEU C C 175.887 0.081 . 527 670 143 LEU CA C 54.453 0.020 . 528 670 143 LEU N N 122.045 0.029 . 529 671 144 LEU H H 7.123 0.056 . 530 671 144 LEU C C 172.880 0.022 . 531 671 144 LEU CA C 53.721 0.008 . 532 671 144 LEU N N 121.886 0.037 . 533 672 145 LEU H H 6.916 0.057 . 534 672 145 LEU C C 174.029 0.030 . 535 672 145 LEU CA C 49.126 0.072 . 536 672 145 LEU N N 115.409 0.051 . 537 673 146 SER H H 6.842 0.064 . 538 673 146 SER CA C 57.397 0.000 . 539 673 146 SER N N 110.993 0.022 . 540 674 147 SER C C 169.584 0.000 . 541 674 147 SER CA C 55.347 0.000 . 542 675 148 VAL H H 8.320 0.057 . 543 675 148 VAL C C 169.304 0.000 . 544 675 148 VAL CA C 54.338 0.000 . 545 675 148 VAL N N 114.350 0.014 . 546 676 149 PRO C C 175.288 0.000 . 547 676 149 PRO CA C 64.134 0.000 . 548 677 150 LYS H H 8.310 0.064 . 549 677 150 LYS C C 174.683 0.000 . 550 677 150 LYS CA C 57.029 0.008 . 551 677 150 LYS N N 119.418 0.036 . 552 678 151 ASP H H 8.324 0.064 . 553 678 151 ASP C C 173.473 0.000 . 554 678 151 ASP CA C 50.807 0.056 . 555 678 151 ASP N N 114.864 0.028 . 556 679 152 GLY H H 7.498 0.057 . 557 679 152 GLY C C 169.846 0.037 . 558 679 152 GLY CA C 41.299 0.077 . 559 679 152 GLY N N 107.393 0.030 . 560 680 153 LEU H H 7.941 0.059 . 561 680 153 LEU C C 174.723 0.048 . 562 680 153 LEU CA C 49.981 0.015 . 563 680 153 LEU N N 119.620 0.036 . 564 681 154 LYS H H 10.733 0.066 . 565 681 154 LYS C C 177.753 0.000 . 566 681 154 LYS CA C 56.782 0.045 . 567 681 154 LYS N N 126.163 0.019 . 568 682 155 SER H H 10.751 0.068 . 569 682 155 SER C C 172.742 0.000 . 570 682 155 SER CA C 52.134 0.026 . 571 682 155 SER N N 121.887 0.016 . 572 683 156 GLN H H 6.916 0.050 . 573 683 156 GLN C C 173.879 0.097 . 574 683 156 GLN CA C 56.038 0.034 . 575 683 156 GLN N N 120.507 0.026 . 576 684 157 GLU H H 8.679 0.059 . 577 684 157 GLU C C 177.082 0.078 . 578 684 157 GLU CA C 56.932 0.030 . 579 684 157 GLU N N 117.434 0.013 . 580 685 158 LEU H H 7.916 0.058 . 581 685 158 LEU C C 175.685 0.039 . 582 685 158 LEU CA C 54.265 0.029 . 583 685 158 LEU N N 121.650 0.026 . 584 686 159 PHE H H 8.323 0.059 . 585 686 159 PHE C C 173.760 0.085 . 586 686 159 PHE CA C 59.251 0.110 . 587 686 159 PHE N N 120.491 0.053 . 588 687 160 ASP H H 8.749 0.055 . 589 687 160 ASP C C 176.746 0.024 . 590 687 160 ASP CA C 54.855 0.200 . 591 687 160 ASP N N 120.185 0.044 . 592 688 161 GLU H H 7.598 0.052 . 593 688 161 GLU C C 177.552 0.037 . 594 688 161 GLU CA C 56.035 0.150 . 595 688 161 GLU N N 121.392 0.019 . 596 689 162 ILE H H 8.711 0.061 . 597 689 162 ILE C C 174.870 0.000 . 598 689 162 ILE CA C 62.980 0.040 . 599 689 162 ILE N N 124.301 0.057 . 600 690 163 ARG H H 8.776 0.058 . 601 690 163 ARG C C 175.553 0.106 . 602 690 163 ARG CA C 57.742 0.035 . 603 690 163 ARG N N 120.939 0.062 . 604 691 164 MET H H 7.903 0.055 . 605 691 164 MET HE H 1.956 0.000 . 606 691 164 MET C C 175.661 0.013 . 607 691 164 MET CA C 53.930 0.079 . 608 691 164 MET CE C 13.870 0.000 . 609 691 164 MET N N 116.442 0.042 . 610 692 165 THR H H 8.010 0.063 . 611 692 165 THR C C 174.284 0.000 . 612 692 165 THR CA C 64.912 0.121 . 613 692 165 THR N N 118.031 0.042 . 614 693 166 TYR H H 7.660 0.053 . 615 693 166 TYR C C 175.036 0.054 . 616 693 166 TYR CA C 60.880 0.055 . 617 693 166 TYR N N 120.341 0.035 . 618 694 167 ILE H H 8.472 0.057 . 619 694 167 ILE C C 175.387 0.015 . 620 694 167 ILE CA C 64.058 0.078 . 621 694 167 ILE N N 125.879 0.014 . 622 695 168 LYS H H 7.627 0.057 . 623 695 168 LYS C C 176.103 0.241 . 624 695 168 LYS CA C 55.320 0.144 . 625 695 168 LYS N N 120.840 0.022 . 626 696 169 GLU H H 8.703 0.078 . 627 696 169 GLU N N 122.602 0.029 . 628 698 171 GLY C C 171.961 0.000 . 629 698 171 GLY CA C 44.746 0.000 . 630 699 172 LYS H H 7.999 0.063 . 631 699 172 LYS C C 176.314 0.000 . 632 699 172 LYS CA C 56.502 0.011 . 633 699 172 LYS N N 121.412 0.025 . 634 700 173 ALA H H 8.053 0.056 . 635 700 173 ALA C C 177.362 0.006 . 636 700 173 ALA CA C 51.433 0.057 . 637 700 173 ALA N N 123.124 0.013 . 638 701 174 ILE H H 7.994 0.065 . 639 701 174 ILE C C 176.150 0.000 . 640 701 174 ILE CA C 61.460 0.132 . 641 701 174 ILE N N 120.225 0.013 . 642 702 175 VAL H H 7.857 0.059 . 643 702 175 VAL CA C 61.704 0.000 . 644 702 175 VAL N N 119.095 0.009 . 645 703 176 LYS C C 174.764 0.000 . 646 703 176 LYS CA C 55.165 0.000 . 647 704 177 ARG H H 7.528 0.053 . 648 704 177 ARG C C 174.057 0.000 . 649 704 177 ARG CA C 54.226 0.000 . 650 704 177 ARG N N 118.086 0.016 . 651 705 178 GLU C C 174.095 0.000 . 652 705 178 GLU CA C 53.988 0.000 . 653 706 179 GLY H H 8.420 0.063 . 654 706 179 GLY C C 173.681 0.000 . 655 706 179 GLY CA C 41.648 0.202 . 656 706 179 GLY N N 110.083 0.016 . 657 707 180 ASN H H 8.141 0.072 . 658 707 180 ASN CA C 50.938 0.000 . 659 707 180 ASN N N 115.582 0.020 . 660 711 184 ASN C C 173.292 0.000 . 661 711 184 ASN CA C 49.294 0.000 . 662 712 185 TRP H H 8.411 0.067 . 663 712 185 TRP HE1 H 9.545 0.000 . 664 712 185 TRP C C 176.542 0.000 . 665 712 185 TRP CA C 51.608 0.000 . 666 712 185 TRP N N 126.289 0.053 . 667 712 185 TRP NE1 N 128.206 0.000 . 668 713 186 GLN H H 8.607 0.059 . 669 713 186 GLN C C 174.969 0.174 . 670 713 186 GLN CA C 59.394 0.016 . 671 713 186 GLN N N 121.887 0.015 . 672 714 187 ARG H H 8.093 0.050 . 673 714 187 ARG C C 174.446 0.000 . 674 714 187 ARG CA C 56.177 0.157 . 675 714 187 ARG N N 122.887 0.103 . 676 715 188 PHE H H 8.438 0.054 . 677 715 188 PHE C C 176.055 0.077 . 678 715 188 PHE CA C 59.311 0.005 . 679 715 188 PHE N N 120.823 0.016 . 680 716 189 TYR H H 8.958 0.058 . 681 716 189 TYR C C 173.567 0.108 . 682 716 189 TYR CA C 59.856 0.132 . 683 716 189 TYR N N 123.216 0.038 . 684 717 190 GLN H H 8.395 0.061 . 685 717 190 GLN C C 176.060 0.000 . 686 717 190 GLN CA C 56.340 0.039 . 687 717 190 GLN N N 117.174 0.022 . 688 718 191 LEU H H 8.261 0.058 . 689 718 191 LEU C C 175.952 0.116 . 690 718 191 LEU CA C 54.928 0.092 . 691 718 191 LEU N N 122.637 0.053 . 692 719 192 THR H H 8.188 0.068 . 693 719 192 THR C C 174.576 0.000 . 694 719 192 THR CA C 62.426 0.162 . 695 719 192 THR N N 105.041 0.027 . 696 720 193 LYS H H 8.004 0.060 . 697 720 193 LYS C C 176.790 0.103 . 698 720 193 LYS CA C 55.934 0.094 . 699 720 193 LYS N N 124.284 0.062 . 700 721 194 LEU H H 7.351 0.057 . 701 721 194 LEU C C 176.892 0.035 . 702 721 194 LEU CA C 54.855 0.001 . 703 721 194 LEU N N 122.538 0.031 . 704 722 195 LEU H H 8.286 0.058 . 705 722 195 LEU C C 173.918 0.005 . 706 722 195 LEU CA C 62.611 0.045 . 707 722 195 LEU N N 118.451 0.018 . 708 723 196 ASP H H 7.657 0.057 . 709 723 196 ASP C C 174.253 0.000 . 710 723 196 ASP CA C 58.228 0.086 . 711 723 196 ASP N N 118.474 0.031 . 712 724 197 SER H H 7.379 0.064 . 713 724 197 SER C C 173.264 0.014 . 714 724 197 SER CA C 58.846 0.178 . 715 724 197 SER N N 124.072 0.027 . 716 725 198 MET H H 8.043 0.059 . 717 725 198 MET HE H 1.966 0.000 . 718 725 198 MET C C 175.683 0.056 . 719 725 198 MET CA C 52.258 0.175 . 720 725 198 MET CE C 12.283 0.000 . 721 725 198 MET N N 119.469 0.022 . 722 726 199 HIS H H 7.829 0.059 . 723 726 199 HIS C C 175.328 0.074 . 724 726 199 HIS CA C 58.037 0.135 . 725 726 199 HIS N N 117.961 0.020 . 726 727 200 GLU H H 7.543 0.058 . 727 727 200 GLU C C 176.293 0.039 . 728 727 200 GLU CA C 56.159 0.121 . 729 727 200 GLU N N 119.939 0.016 . 730 728 201 VAL H H 7.323 0.061 . 731 728 201 VAL C C 175.377 0.000 . 732 728 201 VAL CA C 63.348 0.109 . 733 728 201 VAL N N 120.085 0.027 . 734 729 202 VAL H H 8.372 0.063 . 735 729 202 VAL C C 174.317 0.000 . 736 729 202 VAL CA C 63.969 0.033 . 737 729 202 VAL N N 118.182 0.037 . 738 730 203 GLU H H 7.932 0.050 . 739 730 203 GLU C C 175.577 0.011 . 740 730 203 GLU CA C 57.423 0.013 . 741 730 203 GLU N N 121.165 0.023 . 742 731 204 ASN H H 7.065 0.057 . 743 731 204 ASN C C 175.171 0.082 . 744 731 204 ASN CA C 53.523 0.031 . 745 731 204 ASN N N 115.638 0.025 . 746 732 205 LEU H H 7.797 0.056 . 747 732 205 LEU C C 176.817 0.042 . 748 732 205 LEU CA C 54.883 0.069 . 749 732 205 LEU N N 119.481 0.024 . 750 733 206 LEU H H 9.290 0.059 . 751 733 206 LEU C C 175.163 0.088 . 752 733 206 LEU CA C 53.833 0.010 . 753 733 206 LEU N N 119.784 0.020 . 754 734 207 ASN H H 7.779 0.056 . 755 734 207 ASN C C 175.123 0.083 . 756 734 207 ASN CA C 53.741 0.025 . 757 734 207 ASN N N 117.441 0.029 . 758 735 208 TYR H H 7.175 0.057 . 759 735 208 TYR C C 173.588 0.175 . 760 735 208 TYR CA C 58.748 0.038 . 761 735 208 TYR N N 118.722 0.021 . 762 736 209 CYS H H 8.734 0.051 . 763 736 209 CYS C C 173.791 0.025 . 764 736 209 CYS CA C 59.240 0.081 . 765 736 209 CYS N N 122.609 0.022 . 766 737 210 PHE H H 9.482 0.061 . 767 737 210 PHE C C 175.623 0.000 . 768 737 210 PHE CA C 54.749 0.181 . 769 737 210 PHE N N 117.885 0.030 . 770 738 211 GLN H H 8.166 0.066 . 771 738 211 GLN C C 175.328 0.000 . 772 738 211 GLN CA C 54.092 0.000 . 773 738 211 GLN N N 116.651 0.051 . 774 739 212 THR H H 8.440 0.067 . 775 739 212 THR C C 172.737 0.000 . 776 739 212 THR CA C 61.042 0.000 . 777 739 212 THR N N 113.219 0.020 . 778 740 213 PHE H H 8.119 0.062 . 779 740 213 PHE C C 173.743 0.045 . 780 740 213 PHE CA C 57.877 0.000 . 781 740 213 PHE N N 126.651 0.009 . 782 741 214 LEU H H 7.742 0.057 . 783 741 214 LEU C C 174.533 0.000 . 784 741 214 LEU CA C 51.870 0.076 . 785 741 214 LEU N N 115.681 0.020 . 786 742 215 ASP H H 7.261 0.064 . 787 742 215 ASP C C 174.406 0.000 . 788 742 215 ASP CA C 51.193 0.061 . 789 742 215 ASP N N 119.602 0.016 . 790 743 216 LYS H H 8.646 0.062 . 791 743 216 LYS C C 176.565 0.000 . 792 743 216 LYS CA C 53.706 0.000 . 793 743 216 LYS N N 126.241 0.005 . 794 744 217 THR H H 8.408 0.074 . 795 744 217 THR C C 174.139 0.000 . 796 744 217 THR CA C 63.537 0.000 . 797 744 217 THR N N 111.174 0.012 . 798 745 218 MET H H 8.625 0.059 . 799 745 218 MET HE H 1.976 0.000 . 800 745 218 MET C C 174.492 0.070 . 801 745 218 MET CA C 57.645 0.028 . 802 745 218 MET CE C 14.573 0.000 . 803 745 218 MET N N 118.552 0.021 . 804 746 219 SER H H 8.430 0.059 . 805 746 219 SER C C 175.024 0.000 . 806 746 219 SER CA C 59.225 0.000 . 807 746 219 SER N N 121.067 0.024 . 808 747 220 ILE H H 8.060 0.066 . 809 747 220 ILE C C 172.010 0.000 . 810 747 220 ILE CA C 56.706 0.000 . 811 747 220 ILE N N 122.476 0.010 . 812 748 221 GLU H H 8.819 0.057 . 813 748 221 GLU CA C 55.107 0.000 . 814 748 221 GLU N N 118.836 0.022 . 815 750 223 PRO C C 174.505 0.000 . 816 751 224 GLU H H 9.241 0.064 . 817 751 224 GLU C C 175.715 0.000 . 818 751 224 GLU CA C 57.222 0.171 . 819 751 224 GLU N N 123.669 0.017 . 820 752 225 MET H H 9.124 0.061 . 821 752 225 MET HE H 1.927 0.000 . 822 752 225 MET C C 175.256 0.000 . 823 752 225 MET CA C 55.085 0.051 . 824 752 225 MET CE C 16.710 0.000 . 825 752 225 MET N N 116.579 0.014 . 826 753 226 LEU H H 6.497 0.079 . 827 753 226 LEU C C 174.852 0.000 . 828 753 226 LEU CA C 53.241 0.066 . 829 753 226 LEU N N 111.310 0.017 . 830 754 227 ALA H H 8.415 0.059 . 831 754 227 ALA C C 177.171 0.020 . 832 754 227 ALA CA C 52.352 0.102 . 833 754 227 ALA N N 121.669 0.023 . 834 755 228 GLU H H 8.364 0.061 . 835 755 228 GLU C C 175.899 0.041 . 836 755 228 GLU CA C 56.868 0.000 . 837 755 228 GLU N N 118.916 0.020 . 838 756 229 ILE H H 6.951 0.061 . 839 756 229 ILE C C 175.472 0.027 . 840 756 229 ILE CA C 62.715 0.166 . 841 756 229 ILE N N 119.170 0.016 . 842 757 230 ILE H H 8.590 0.062 . 843 757 230 ILE C C 174.911 0.130 . 844 757 230 ILE CA C 63.151 0.135 . 845 757 230 ILE N N 120.900 0.014 . 846 758 231 THR H H 7.874 0.058 . 847 758 231 THR C C 173.644 0.000 . 848 758 231 THR CA C 63.971 0.120 . 849 758 231 THR N N 112.819 0.015 . 850 759 232 ASN H H 7.314 0.056 . 851 759 232 ASN C C 174.329 0.086 . 852 759 232 ASN CA C 53.127 0.004 . 853 759 232 ASN N N 117.544 0.032 . 854 760 233 GLN H H 8.165 0.055 . 855 760 233 GLN CA C 54.114 0.000 . 856 760 233 GLN N N 117.456 0.043 . 857 762 235 PRO C C 176.148 0.000 . 858 762 235 PRO CA C 62.686 0.000 . 859 763 236 LYS H H 6.833 0.056 . 860 763 236 LYS C C 175.957 0.060 . 861 763 236 LYS CA C 55.222 0.034 . 862 763 236 LYS N N 115.924 0.023 . 863 764 237 TYR H H 7.966 0.064 . 864 764 237 TYR C C 176.917 0.080 . 865 764 237 TYR CA C 57.962 0.166 . 866 764 237 TYR N N 117.961 0.030 . 867 765 238 SER H H 8.487 0.065 . 868 765 238 SER C C 172.265 0.000 . 869 765 238 SER CA C 58.303 0.004 . 870 765 238 SER N N 116.015 0.020 . 871 766 239 ASN H H 7.574 0.056 . 872 766 239 ASN C C 173.146 0.014 . 873 766 239 ASN CA C 49.868 0.009 . 874 766 239 ASN N N 116.138 0.013 . 875 767 240 GLY H H 7.690 0.055 . 876 767 240 GLY C C 172.888 0.183 . 877 767 240 GLY CA C 43.403 0.073 . 878 767 240 GLY N N 108.576 0.023 . 879 768 241 ASN H H 8.412 0.052 . 880 768 241 ASN C C 171.154 0.101 . 881 768 241 ASN CA C 49.170 0.100 . 882 768 241 ASN N N 118.743 0.026 . 883 769 242 ILE H H 8.049 0.057 . 884 769 242 ILE C C 170.300 0.124 . 885 769 242 ILE CA C 58.084 0.001 . 886 769 242 ILE N N 121.837 0.031 . 887 770 243 LYS H H 9.376 0.058 . 888 770 243 LYS C C 171.285 0.008 . 889 770 243 LYS CA C 52.003 0.009 . 890 770 243 LYS N N 131.095 0.028 . 891 771 244 LYS H H 8.404 0.061 . 892 771 244 LYS C C 173.330 0.083 . 893 771 244 LYS CA C 50.301 0.000 . 894 771 244 LYS N N 126.033 0.052 . 895 772 245 LEU H H 7.539 0.053 . 896 772 245 LEU C C 173.369 0.000 . 897 772 245 LEU CA C 50.484 0.069 . 898 772 245 LEU N N 124.155 0.053 . 899 773 246 LEU H H 7.523 0.071 . 900 773 246 LEU C C 175.389 0.032 . 901 773 246 LEU CA C 50.493 0.000 . 902 773 246 LEU N N 124.192 0.040 . 903 774 247 PHE H H 11.957 0.067 . 904 774 247 PHE C C 174.146 0.000 . 905 774 247 PHE CA C 58.454 0.013 . 906 774 247 PHE N N 126.267 0.025 . 907 775 248 HIS H H 9.443 0.060 . 908 775 248 HIS C C 172.412 0.104 . 909 775 248 HIS CA C 52.145 0.064 . 910 775 248 HIS N N 120.878 0.035 . 911 776 249 GLN H H 8.225 0.056 . 912 776 249 GLN C C 172.462 0.026 . 913 776 249 GLN CA C 52.597 0.008 . 914 776 249 GLN N N 121.846 0.017 . 915 777 250 LYS H H 8.024 0.059 . 916 777 250 LYS C C 178.525 0.000 . 917 777 250 LYS CA C 54.781 0.000 . 918 777 250 LYS N N 128.373 0.015 . stop_ save_