data_27843 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27843 _Entry.Title ; Backbone 1H, 13C, and 15N chemical shift assignments for the ligand-binding domain of human ionotropic glutamate receptor 2 complexed with kainate ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-03-19 _Entry.Accession_date 2019-03-19 _Entry.Last_release_date 2019-03-20 _Entry.Original_release_date 2019-03-20 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'human flip variant form of GluR2-LBD complexed with kainate' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Masayoshi Sakakura . . . . 27843 2 Yumi Ohkubo . . . . 27843 3 Hiraku Oshima . . . . 27843 4 Suyong Re . . . . 27843 5 Masahiro Ito . . . . 27843 6 Yuij Sugita . . . . 27843 7 Hideo Takahashi . . . . 27843 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Functional Structure Biology Laboratory, Graduate School of Medical Life Science, Yokohama City University' . 27843 2 . 'Laboratory for Biomolecular Function Simulation, RIKEN Center for Biosystems Dynamics Research' . 27843 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27843 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 488 27843 '15N chemical shifts' 252 27843 '1H chemical shifts' 252 27843 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2020-01-13 2019-03-19 update BMRB 'update entry citation' 27843 1 . . 2019-09-26 2019-03-19 original author 'original release' 27843 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15496 'rat flop variant form of GluR2-LBD complexed with kainate' 27843 BMRB 27840 'human flip variant form of GluR2-LBD complexed with glutamate' 27843 BMRB 27841 'human T686A and flip variant form of GluR2-LBD complexed with glutamate' 27843 BMRB 27842 'human T686S and flip variant form of GluR2-LBD complexed with glutamate' 27843 PDB 1FTK 'rat flop variant form of GluR2-LBD complexed with kainate' 27843 PDB 1FW0 'rat flop variant form of GluR2-LBD complexed with kainate' 27843 PDB 1GR2 'rat flop variant form of GluR2-LBD complexed with kainate' 27843 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27843 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 31585769 _Citation.Full_citation . _Citation.Title ; Structural Mechanisms Underlying Activity Changes in an AMPA-type Glutamate Receptor Induced by Substitutions in Its Ligand-Binding Domain ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full . _Citation.Journal_volume 27 _Citation.Journal_issue 11 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1878-4186 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1698 _Citation.Page_last 1709 _Citation.Year 2019 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Masayoshi Sakakura . . . . 27843 1 2 Yumi Ohkubo . . . . 27843 1 3 Hiraku Oshima . . . . 27843 1 4 Suyong Re . . . . 27843 1 5 Masahiro Ito . . . . 27843 1 6 Yuij Sugita . . . . 27843 1 7 Hideo Takahashi . . . . 27843 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID AMPAR 27843 1 'hydrogen-deuterium exchange' 27843 1 'nuclear magnetic resonance' 27843 1 'relaxation dispersion' 27843 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27843 _Assembly.ID 1 _Assembly.Name hGluR2-LBD _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 hGluR2-LBD 1 $hGluR2-LBD A . yes native no no . 'ligand-binding domain' . 27843 1 2 kainate 2 $entity_KAI B . no native no no . ligand . 27843 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 206 206 SG . 1 . 1 CYS 261 261 SG . . . 718 CYS SG . . . 773 CYS SG 27843 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_hGluR2-LBD _Entity.Sf_category entity _Entity.Sf_framecode hGluR2-LBD _Entity.Entry_ID 27843 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name hGluR2-LBD _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GANKTVVVTTILESPYVMMK KNHEMLEGNERYEGYCVDLA AEIAKHCGFKYKLTIVGDGK YGARDADTKIWNGMVGELVY GKADIAIAPLTITLVREEVI DFSKPFMSLGISIMIKKGTP IESAEDLSKQTEIAYGTLDS GSTKEFFRRSKIAVFDKMWT YMRSAEPSVFVRTTAEGVAR VRKSKGKYAYLLESTMNEYI EQRKPCDTMKVGGNLDSKGY GIATPKGSSLRTPVNLAVLK LSEQGVLDKLKNKWWYDKGE CGA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 263 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'Ligand-binding domain' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 29236.77 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes NCBI NP_000817.2 . 'human glutamate receptor 2 isoform 1' . . . . . . . . . . . . . . 27843 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 390 GLY . 27843 1 2 391 ALA . 27843 1 3 392 ASN . 27843 1 4 393 LYS . 27843 1 5 394 THR . 27843 1 6 395 VAL . 27843 1 7 396 VAL . 27843 1 8 397 VAL . 27843 1 9 398 THR . 27843 1 10 399 THR . 27843 1 11 400 ILE . 27843 1 12 401 LEU . 27843 1 13 402 GLU . 27843 1 14 403 SER . 27843 1 15 404 PRO . 27843 1 16 405 TYR . 27843 1 17 406 VAL . 27843 1 18 407 MET . 27843 1 19 408 MET . 27843 1 20 409 LYS . 27843 1 21 410 LYS . 27843 1 22 411 ASN . 27843 1 23 412 HIS . 27843 1 24 413 GLU . 27843 1 25 414 MET . 27843 1 26 415 LEU . 27843 1 27 416 GLU . 27843 1 28 417 GLY . 27843 1 29 418 ASN . 27843 1 30 419 GLU . 27843 1 31 420 ARG . 27843 1 32 421 TYR . 27843 1 33 422 GLU . 27843 1 34 423 GLY . 27843 1 35 424 TYR . 27843 1 36 425 CYS . 27843 1 37 426 VAL . 27843 1 38 427 ASP . 27843 1 39 428 LEU . 27843 1 40 429 ALA . 27843 1 41 430 ALA . 27843 1 42 431 GLU . 27843 1 43 432 ILE . 27843 1 44 433 ALA . 27843 1 45 434 LYS . 27843 1 46 435 HIS . 27843 1 47 436 CYS . 27843 1 48 437 GLY . 27843 1 49 438 PHE . 27843 1 50 439 LYS . 27843 1 51 440 TYR . 27843 1 52 441 LYS . 27843 1 53 442 LEU . 27843 1 54 443 THR . 27843 1 55 444 ILE . 27843 1 56 445 VAL . 27843 1 57 446 GLY . 27843 1 58 447 ASP . 27843 1 59 448 GLY . 27843 1 60 449 LYS . 27843 1 61 450 TYR . 27843 1 62 451 GLY . 27843 1 63 452 ALA . 27843 1 64 453 ARG . 27843 1 65 454 ASP . 27843 1 66 455 ALA . 27843 1 67 456 ASP . 27843 1 68 457 THR . 27843 1 69 458 LYS . 27843 1 70 459 ILE . 27843 1 71 460 TRP . 27843 1 72 461 ASN . 27843 1 73 462 GLY . 27843 1 74 463 MET . 27843 1 75 464 VAL . 27843 1 76 465 GLY . 27843 1 77 466 GLU . 27843 1 78 467 LEU . 27843 1 79 468 VAL . 27843 1 80 469 TYR . 27843 1 81 470 GLY . 27843 1 82 471 LYS . 27843 1 83 472 ALA . 27843 1 84 473 ASP . 27843 1 85 474 ILE . 27843 1 86 475 ALA . 27843 1 87 476 ILE . 27843 1 88 477 ALA . 27843 1 89 478 PRO . 27843 1 90 479 LEU . 27843 1 91 480 THR . 27843 1 92 481 ILE . 27843 1 93 482 THR . 27843 1 94 483 LEU . 27843 1 95 484 VAL . 27843 1 96 485 ARG . 27843 1 97 486 GLU . 27843 1 98 487 GLU . 27843 1 99 488 VAL . 27843 1 100 489 ILE . 27843 1 101 490 ASP . 27843 1 102 491 PHE . 27843 1 103 492 SER . 27843 1 104 493 LYS . 27843 1 105 494 PRO . 27843 1 106 495 PHE . 27843 1 107 496 MET . 27843 1 108 497 SER . 27843 1 109 498 LEU . 27843 1 110 499 GLY . 27843 1 111 500 ILE . 27843 1 112 501 SER . 27843 1 113 502 ILE . 27843 1 114 503 MET . 27843 1 115 504 ILE . 27843 1 116 505 LYS . 27843 1 117 506 LYS . 27843 1 118 507 GLY . 27843 1 119 508 THR . 27843 1 120 509 PRO . 27843 1 121 510 ILE . 27843 1 122 511 GLU . 27843 1 123 635 SER . 27843 1 124 636 ALA . 27843 1 125 637 GLU . 27843 1 126 638 ASP . 27843 1 127 639 LEU . 27843 1 128 640 SER . 27843 1 129 641 LYS . 27843 1 130 642 GLN . 27843 1 131 643 THR . 27843 1 132 644 GLU . 27843 1 133 645 ILE . 27843 1 134 646 ALA . 27843 1 135 647 TYR . 27843 1 136 648 GLY . 27843 1 137 649 THR . 27843 1 138 650 LEU . 27843 1 139 651 ASP . 27843 1 140 652 SER . 27843 1 141 653 GLY . 27843 1 142 654 SER . 27843 1 143 655 THR . 27843 1 144 656 LYS . 27843 1 145 657 GLU . 27843 1 146 658 PHE . 27843 1 147 659 PHE . 27843 1 148 660 ARG . 27843 1 149 661 ARG . 27843 1 150 662 SER . 27843 1 151 663 LYS . 27843 1 152 664 ILE . 27843 1 153 665 ALA . 27843 1 154 666 VAL . 27843 1 155 667 PHE . 27843 1 156 668 ASP . 27843 1 157 669 LYS . 27843 1 158 670 MET . 27843 1 159 671 TRP . 27843 1 160 672 THR . 27843 1 161 673 TYR . 27843 1 162 674 MET . 27843 1 163 675 ARG . 27843 1 164 676 SER . 27843 1 165 677 ALA . 27843 1 166 678 GLU . 27843 1 167 679 PRO . 27843 1 168 680 SER . 27843 1 169 681 VAL . 27843 1 170 682 PHE . 27843 1 171 683 VAL . 27843 1 172 684 ARG . 27843 1 173 685 THR . 27843 1 174 686 THR . 27843 1 175 687 ALA . 27843 1 176 688 GLU . 27843 1 177 689 GLY . 27843 1 178 690 VAL . 27843 1 179 691 ALA . 27843 1 180 692 ARG . 27843 1 181 693 VAL . 27843 1 182 694 ARG . 27843 1 183 695 LYS . 27843 1 184 696 SER . 27843 1 185 697 LYS . 27843 1 186 698 GLY . 27843 1 187 699 LYS . 27843 1 188 700 TYR . 27843 1 189 701 ALA . 27843 1 190 702 TYR . 27843 1 191 703 LEU . 27843 1 192 704 LEU . 27843 1 193 705 GLU . 27843 1 194 706 SER . 27843 1 195 707 THR . 27843 1 196 708 MET . 27843 1 197 709 ASN . 27843 1 198 710 GLU . 27843 1 199 711 TYR . 27843 1 200 712 ILE . 27843 1 201 713 GLU . 27843 1 202 714 GLN . 27843 1 203 715 ARG . 27843 1 204 716 LYS . 27843 1 205 717 PRO . 27843 1 206 718 CYS . 27843 1 207 719 ASP . 27843 1 208 720 THR . 27843 1 209 721 MET . 27843 1 210 722 LYS . 27843 1 211 723 VAL . 27843 1 212 724 GLY . 27843 1 213 725 GLY . 27843 1 214 726 ASN . 27843 1 215 727 LEU . 27843 1 216 728 ASP . 27843 1 217 729 SER . 27843 1 218 730 LYS . 27843 1 219 731 GLY . 27843 1 220 732 TYR . 27843 1 221 733 GLY . 27843 1 222 734 ILE . 27843 1 223 735 ALA . 27843 1 224 736 THR . 27843 1 225 737 PRO . 27843 1 226 738 LYS . 27843 1 227 739 GLY . 27843 1 228 740 SER . 27843 1 229 741 SER . 27843 1 230 742 LEU . 27843 1 231 743 ARG . 27843 1 232 744 THR . 27843 1 233 745 PRO . 27843 1 234 746 VAL . 27843 1 235 747 ASN . 27843 1 236 748 LEU . 27843 1 237 749 ALA . 27843 1 238 750 VAL . 27843 1 239 751 LEU . 27843 1 240 752 LYS . 27843 1 241 753 LEU . 27843 1 242 754 SER . 27843 1 243 755 GLU . 27843 1 244 756 GLN . 27843 1 245 757 GLY . 27843 1 246 758 VAL . 27843 1 247 759 LEU . 27843 1 248 760 ASP . 27843 1 249 761 LYS . 27843 1 250 762 LEU . 27843 1 251 763 LYS . 27843 1 252 764 ASN . 27843 1 253 765 LYS . 27843 1 254 766 TRP . 27843 1 255 767 TRP . 27843 1 256 768 TYR . 27843 1 257 769 ASP . 27843 1 258 770 LYS . 27843 1 259 771 GLY . 27843 1 260 772 GLU . 27843 1 261 773 CYS . 27843 1 262 774 GLY . 27843 1 263 775 ALA . 27843 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 27843 1 . ALA 2 2 27843 1 . ASN 3 3 27843 1 . LYS 4 4 27843 1 . THR 5 5 27843 1 . VAL 6 6 27843 1 . VAL 7 7 27843 1 . VAL 8 8 27843 1 . THR 9 9 27843 1 . THR 10 10 27843 1 . ILE 11 11 27843 1 . LEU 12 12 27843 1 . GLU 13 13 27843 1 . SER 14 14 27843 1 . PRO 15 15 27843 1 . TYR 16 16 27843 1 . VAL 17 17 27843 1 . MET 18 18 27843 1 . MET 19 19 27843 1 . LYS 20 20 27843 1 . LYS 21 21 27843 1 . ASN 22 22 27843 1 . HIS 23 23 27843 1 . GLU 24 24 27843 1 . MET 25 25 27843 1 . LEU 26 26 27843 1 . GLU 27 27 27843 1 . GLY 28 28 27843 1 . ASN 29 29 27843 1 . GLU 30 30 27843 1 . ARG 31 31 27843 1 . TYR 32 32 27843 1 . GLU 33 33 27843 1 . GLY 34 34 27843 1 . TYR 35 35 27843 1 . CYS 36 36 27843 1 . VAL 37 37 27843 1 . ASP 38 38 27843 1 . LEU 39 39 27843 1 . ALA 40 40 27843 1 . ALA 41 41 27843 1 . GLU 42 42 27843 1 . ILE 43 43 27843 1 . ALA 44 44 27843 1 . LYS 45 45 27843 1 . HIS 46 46 27843 1 . CYS 47 47 27843 1 . GLY 48 48 27843 1 . PHE 49 49 27843 1 . LYS 50 50 27843 1 . TYR 51 51 27843 1 . LYS 52 52 27843 1 . LEU 53 53 27843 1 . THR 54 54 27843 1 . ILE 55 55 27843 1 . VAL 56 56 27843 1 . GLY 57 57 27843 1 . ASP 58 58 27843 1 . GLY 59 59 27843 1 . LYS 60 60 27843 1 . TYR 61 61 27843 1 . GLY 62 62 27843 1 . ALA 63 63 27843 1 . ARG 64 64 27843 1 . ASP 65 65 27843 1 . ALA 66 66 27843 1 . ASP 67 67 27843 1 . THR 68 68 27843 1 . LYS 69 69 27843 1 . ILE 70 70 27843 1 . TRP 71 71 27843 1 . ASN 72 72 27843 1 . GLY 73 73 27843 1 . MET 74 74 27843 1 . VAL 75 75 27843 1 . GLY 76 76 27843 1 . GLU 77 77 27843 1 . LEU 78 78 27843 1 . VAL 79 79 27843 1 . TYR 80 80 27843 1 . GLY 81 81 27843 1 . LYS 82 82 27843 1 . ALA 83 83 27843 1 . ASP 84 84 27843 1 . ILE 85 85 27843 1 . ALA 86 86 27843 1 . ILE 87 87 27843 1 . ALA 88 88 27843 1 . PRO 89 89 27843 1 . LEU 90 90 27843 1 . THR 91 91 27843 1 . ILE 92 92 27843 1 . THR 93 93 27843 1 . LEU 94 94 27843 1 . VAL 95 95 27843 1 . ARG 96 96 27843 1 . GLU 97 97 27843 1 . GLU 98 98 27843 1 . VAL 99 99 27843 1 . ILE 100 100 27843 1 . ASP 101 101 27843 1 . PHE 102 102 27843 1 . SER 103 103 27843 1 . LYS 104 104 27843 1 . PRO 105 105 27843 1 . PHE 106 106 27843 1 . MET 107 107 27843 1 . SER 108 108 27843 1 . LEU 109 109 27843 1 . GLY 110 110 27843 1 . ILE 111 111 27843 1 . SER 112 112 27843 1 . ILE 113 113 27843 1 . MET 114 114 27843 1 . ILE 115 115 27843 1 . LYS 116 116 27843 1 . LYS 117 117 27843 1 . GLY 118 118 27843 1 . THR 119 119 27843 1 . PRO 120 120 27843 1 . ILE 121 121 27843 1 . GLU 122 122 27843 1 . SER 123 123 27843 1 . ALA 124 124 27843 1 . GLU 125 125 27843 1 . ASP 126 126 27843 1 . LEU 127 127 27843 1 . SER 128 128 27843 1 . LYS 129 129 27843 1 . GLN 130 130 27843 1 . THR 131 131 27843 1 . GLU 132 132 27843 1 . ILE 133 133 27843 1 . ALA 134 134 27843 1 . TYR 135 135 27843 1 . GLY 136 136 27843 1 . THR 137 137 27843 1 . LEU 138 138 27843 1 . ASP 139 139 27843 1 . SER 140 140 27843 1 . GLY 141 141 27843 1 . SER 142 142 27843 1 . THR 143 143 27843 1 . LYS 144 144 27843 1 . GLU 145 145 27843 1 . PHE 146 146 27843 1 . PHE 147 147 27843 1 . ARG 148 148 27843 1 . ARG 149 149 27843 1 . SER 150 150 27843 1 . LYS 151 151 27843 1 . ILE 152 152 27843 1 . ALA 153 153 27843 1 . VAL 154 154 27843 1 . PHE 155 155 27843 1 . ASP 156 156 27843 1 . LYS 157 157 27843 1 . MET 158 158 27843 1 . TRP 159 159 27843 1 . THR 160 160 27843 1 . TYR 161 161 27843 1 . MET 162 162 27843 1 . ARG 163 163 27843 1 . SER 164 164 27843 1 . ALA 165 165 27843 1 . GLU 166 166 27843 1 . PRO 167 167 27843 1 . SER 168 168 27843 1 . VAL 169 169 27843 1 . PHE 170 170 27843 1 . VAL 171 171 27843 1 . ARG 172 172 27843 1 . THR 173 173 27843 1 . THR 174 174 27843 1 . ALA 175 175 27843 1 . GLU 176 176 27843 1 . GLY 177 177 27843 1 . VAL 178 178 27843 1 . ALA 179 179 27843 1 . ARG 180 180 27843 1 . VAL 181 181 27843 1 . ARG 182 182 27843 1 . LYS 183 183 27843 1 . SER 184 184 27843 1 . LYS 185 185 27843 1 . GLY 186 186 27843 1 . LYS 187 187 27843 1 . TYR 188 188 27843 1 . ALA 189 189 27843 1 . TYR 190 190 27843 1 . LEU 191 191 27843 1 . LEU 192 192 27843 1 . GLU 193 193 27843 1 . SER 194 194 27843 1 . THR 195 195 27843 1 . MET 196 196 27843 1 . ASN 197 197 27843 1 . GLU 198 198 27843 1 . TYR 199 199 27843 1 . ILE 200 200 27843 1 . GLU 201 201 27843 1 . GLN 202 202 27843 1 . ARG 203 203 27843 1 . LYS 204 204 27843 1 . PRO 205 205 27843 1 . CYS 206 206 27843 1 . ASP 207 207 27843 1 . THR 208 208 27843 1 . MET 209 209 27843 1 . LYS 210 210 27843 1 . VAL 211 211 27843 1 . GLY 212 212 27843 1 . GLY 213 213 27843 1 . ASN 214 214 27843 1 . LEU 215 215 27843 1 . ASP 216 216 27843 1 . SER 217 217 27843 1 . LYS 218 218 27843 1 . GLY 219 219 27843 1 . TYR 220 220 27843 1 . GLY 221 221 27843 1 . ILE 222 222 27843 1 . ALA 223 223 27843 1 . THR 224 224 27843 1 . PRO 225 225 27843 1 . LYS 226 226 27843 1 . GLY 227 227 27843 1 . SER 228 228 27843 1 . SER 229 229 27843 1 . LEU 230 230 27843 1 . ARG 231 231 27843 1 . THR 232 232 27843 1 . PRO 233 233 27843 1 . VAL 234 234 27843 1 . ASN 235 235 27843 1 . LEU 236 236 27843 1 . ALA 237 237 27843 1 . VAL 238 238 27843 1 . LEU 239 239 27843 1 . LYS 240 240 27843 1 . LEU 241 241 27843 1 . SER 242 242 27843 1 . GLU 243 243 27843 1 . GLN 244 244 27843 1 . GLY 245 245 27843 1 . VAL 246 246 27843 1 . LEU 247 247 27843 1 . ASP 248 248 27843 1 . LYS 249 249 27843 1 . LEU 250 250 27843 1 . LYS 251 251 27843 1 . ASN 252 252 27843 1 . LYS 253 253 27843 1 . TRP 254 254 27843 1 . TRP 255 255 27843 1 . TYR 256 256 27843 1 . ASP 257 257 27843 1 . LYS 258 258 27843 1 . GLY 259 259 27843 1 . GLU 260 260 27843 1 . CYS 261 261 27843 1 . GLY 262 262 27843 1 . ALA 263 263 27843 1 stop_ save_ save_entity_KAI _Entity.Sf_category entity _Entity.Sf_framecode entity_KAI _Entity.Entry_ID 27843 _Entity.ID 2 _Entity.BMRB_code KAI _Entity.Name 3-(CARBOXYMETHYL)-4-ISOPROPENYLPROLINE _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID KAI _Entity.Nonpolymer_comp_label $chem_comp_KAI _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 213.230 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 3-(CARBOXYMETHYL)-4-ISOPROPENYLPROLINE BMRB 27843 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 3-(CARBOXYMETHYL)-4-ISOPROPENYLPROLINE BMRB 27843 2 KAI 'Three letter code' 27843 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 KAI $chem_comp_KAI 27843 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27843 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $hGluR2-LBD . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . 'flip variant' . . . . . . . . . . . 27843 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 27843 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $hGluR2-LBD . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'Origami B (DE3)' . . . . . pET15b . . . 27843 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_KAI _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_KAI _Chem_comp.Entry_ID 27843 _Chem_comp.ID KAI _Chem_comp.Provenance PDB _Chem_comp.Name 3-(CARBOXYMETHYL)-4-ISOPROPENYLPROLINE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code KAI _Chem_comp.PDB_code KAI _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code KAI _Chem_comp.Number_atoms_all 30 _Chem_comp.Number_atoms_nh 15 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/t6-,7+,9-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms KAINATE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H15 N O4' _Chem_comp.Formula_weight 213.230 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1GR2 _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(=C)C1CNC(C1CC(=O)O)C(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 27843 KAI CC(=C)[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27843 KAI CC(=C)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 27843 KAI CC(=C)[CH]1CN[CH]([CH]1CC(O)=O)C(O)=O SMILES CACTVS 3.341 27843 KAI InChI=1S/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/t6-,7+,9-/m0/s1 InChI InChI 1.03 27843 KAI O=C(O)C1NCC(\C(=C)C)C1CC(=O)O SMILES ACDLabs 10.04 27843 KAI VLSMHEGGTFMBBZ-OOZYFLPDSA-N InChIKey InChI 1.03 27843 KAI stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S,3S,4S)-3-(carboxymethyl)-4-prop-1-en-2-yl-pyrrolidine-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27843 KAI (3S,4S)-3-(carboxymethyl)-4-(1-methylethenyl)-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 27843 KAI stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . -8.613 . 9.631 . 8.439 . 0.221 -2.077 -1.007 1 . 27843 KAI CD CD CD CD . C . . N 0 . . . 1 no no . . . . -9.847 . 10.092 . 9.187 . -1.245 -1.855 -0.927 2 . 27843 KAI CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 no no . . . . -12.493 . 11.224 . 9.411 . -3.297 -0.024 -0.803 3 . 27843 KAI CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 no no . . . . -12.294 . 12.878 . 7.615 . -3.237 0.369 1.606 4 . 27843 KAI CA CA CA CA . C . . S 0 . . . 1 no no . . . . -8.728 . 10.083 . 7.074 . 0.845 -0.811 -0.564 5 . 27843 KAI CB CB CB CB . C . . S 0 . . . 1 no no . . . . -10.114 . 10.619 . 6.812 . -0.169 -0.103 0.353 6 . 27843 KAI CB1 CB1 CB1 CB1 . C . . N 0 . . . 1 no no . . . . -11.263 . 9.560 . 6.465 . -0.538 1.266 -0.221 7 . 27843 KAI CG CG CG CG . C . . S 0 . . . 1 no no . . . . -10.444 . 11.163 . 8.169 . -1.408 -1.028 0.373 8 . 27843 KAI CG1 CG1 CG1 CG1 . C . . N 0 . . . 1 no no . . . . -11.169 . 9.115 . 4.992 . 0.663 2.175 -0.166 9 . 27843 KAI CG2 CG2 CG2 CG2 . C . . N 0 . . . 1 no no . . . . -11.815 . 11.779 . 8.476 . -2.678 -0.218 0.335 10 . 27843 KAI C C C C . C . . N 0 . . . 1 no no . . . . -7.617 . 11.100 . 6.716 . 2.111 -1.102 0.199 11 . 27843 KAI O O O O . O . . N 0 . . . 1 no no . . . . -6.688 . 11.195 . 7.542 . 2.302 -2.205 0.656 12 . 27843 KAI OD1 OD1 OD1 OD1 . O . . N 0 . . . 1 no no . . . . -11.870 . 8.139 . 4.687 . 0.573 3.435 -0.618 13 . 27843 KAI OD2 OD2 OD2 OD2 . O . . N 0 . . . 1 no no . . . . -10.436 . 9.756 . 4.218 . 1.707 1.768 0.286 14 . 27843 KAI OXT OXT OXT OXT . O . . N 0 . . . 1 no no . . . . -7.771 . 11.729 . 5.644 . 3.028 -0.137 0.373 15 . 27843 KAI HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . -7.793 . 10.019 . 8.860 . 0.503 -2.845 -0.416 16 . 27843 KAI HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 no no . . . . -10.548 . 9.268 . 9.385 . -1.596 -1.288 -1.789 17 . 27843 KAI HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . -9.639 . 10.494 . 10.190 . -1.774 -2.804 -0.848 18 . 27843 KAI HD11 HD11 HD11 HD11 . H . . N 0 . . . 0 no no . . . . -13.472 . 11.673 . 9.485 . -4.256 0.472 -0.819 19 . 27843 KAI HD12 HD12 HD12 HD12 . H . . N 0 . . . 0 no no . . . . -12.135 . 10.420 . 10.037 . -2.849 -0.361 -1.726 20 . 27843 KAI HD21 HD21 HD21 HD21 . H . . N 0 . . . 0 no no . . . . -12.413 . 13.791 . 8.217 . -3.852 -0.376 2.110 21 . 27843 KAI HD22 HD22 HD22 HD22 . H . . N 0 . . . 0 no no . . . . -11.563 . 13.061 . 6.813 . -2.417 0.666 2.259 22 . 27843 KAI HD23 HD23 HD23 HD23 . H . . N 0 . . . 0 no no . . . . -13.263 . 12.602 . 7.173 . -3.846 1.241 1.367 23 . 27843 KAI HA HA HA HA . H . . N 0 . . . 1 no no . . . . -8.579 . 9.222 . 6.407 . 1.066 -0.184 -1.428 24 . 27843 KAI HB HB HB HB . H . . N 0 . . . 1 no no . . . . -10.094 . 11.284 . 5.936 . 0.240 0.006 1.357 25 . 27843 KAI HB11 HB11 HB11 HB11 . H . . N 0 . . . 0 no no . . . . -11.148 . 8.679 . 7.114 . -0.860 1.152 -1.256 26 . 27843 KAI HB12 HB12 HB12 HB12 . H . . N 0 . . . 0 no no . . . . -12.242 . 10.034 . 6.630 . -1.349 1.700 0.365 27 . 27843 KAI HG HG HG HG . H . . N 0 . . . 1 no no . . . . -9.977 . 12.153 . 8.273 . -1.390 -1.677 1.248 28 . 27843 KAI HOD1 HOD1 HOD1 HOD1 . H . . N 0 . . . 0 no no . . . . -11.764 . 7.949 . 3.762 . 1.370 3.980 -0.562 29 . 27843 KAI HXT HXT HXT HXT . H . . N 0 . . . 1 no no . . . . -7.046 . 12.331 . 5.523 . 3.824 -0.372 0.870 30 . 27843 KAI stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CD no N 1 . 27843 KAI 2 . SING N CA no N 2 . 27843 KAI 3 . SING N HN1 no N 3 . 27843 KAI 4 . SING CD CG no N 4 . 27843 KAI 5 . SING CD HD1 no N 5 . 27843 KAI 6 . SING CD HD2 no N 6 . 27843 KAI 7 . DOUB CD1 CG2 no N 7 . 27843 KAI 8 . SING CD1 HD11 no N 8 . 27843 KAI 9 . SING CD1 HD12 no N 9 . 27843 KAI 10 . SING CD2 CG2 no N 10 . 27843 KAI 11 . SING CD2 HD21 no N 11 . 27843 KAI 12 . SING CD2 HD22 no N 12 . 27843 KAI 13 . SING CD2 HD23 no N 13 . 27843 KAI 14 . SING CA CB no N 14 . 27843 KAI 15 . SING CA C no N 15 . 27843 KAI 16 . SING CA HA no N 16 . 27843 KAI 17 . SING CB CB1 no N 17 . 27843 KAI 18 . SING CB CG no N 18 . 27843 KAI 19 . SING CB HB no N 19 . 27843 KAI 20 . SING CB1 CG1 no N 20 . 27843 KAI 21 . SING CB1 HB11 no N 21 . 27843 KAI 22 . SING CB1 HB12 no N 22 . 27843 KAI 23 . SING CG CG2 no N 23 . 27843 KAI 24 . SING CG HG no N 24 . 27843 KAI 25 . SING CG1 OD1 no N 25 . 27843 KAI 26 . DOUB CG1 OD2 no N 26 . 27843 KAI 27 . DOUB C O no N 27 . 27843 KAI 28 . SING C OXT no N 28 . 27843 KAI 29 . SING OD1 HOD1 no N 29 . 27843 KAI 30 . SING OXT HXT no N 30 . 27843 KAI stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27843 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 hGluR2-LBD '[U-13C; U-15N]' . . 1 $hGluR2-LBD . . 0.19 . . mM . . . . 27843 1 2 kainate 'natural abundance' . . . . . . 2.9 . . mM . . . . 27843 1 3 'acetic acid' 'natural abundance' . . . . . . 10.1 . . mM . . . . 27843 1 4 'sodium acetate' 'natural abundance' . . . . . . 13.9 . . mM . . . . 27843 1 5 'sodium chloride' 'natural abundance' . . . . . . 24 . . mM . . . . 27843 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 27843 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.038 . M 27843 1 pH 4.9 . pH 27843 1 pressure 1 . atm 27843 1 temperature 298 . K 27843 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 27843 _Sample_condition_list.ID 2 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.038 . M 27843 2 pH 4.9 . pH 27843 2 pressure 1 . atm 27843 2 temperature 300.2 . K 27843 2 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27843 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27843 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 27843 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27843 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version 2012.090.12.09 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27843 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 27843 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27843 _Software.ID 3 _Software.Type . _Software.Name SPARKY _Software.Version 3.134 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27843 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 27843 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27843 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 27843 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27843 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 . . . 27843 1 2 spectrometer_2 Bruker Avance . 500 . . . 27843 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 27843 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27843 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 27843 1 3 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 27843 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 27843 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 27843 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27843 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 external indirect 0.251449530 'separate tube (no insert) not similar to the experimental sample tube' . . . . 27843 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 'separate tube (no insert) not similar to the experimental sample tube' . . . . 27843 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect 0.101329118 'separate tube (no insert) not similar to the experimental sample tube' . . . . 27843 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27843 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details '1H and 15N chemical shift measurements' _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27843 1 2 '3D HNCA' . . . 27843 1 3 '3D HN(CO)CA' . . . 27843 1 4 '3D HNCACB' . . . 27843 1 5 '3D CBCA(CO)NH' . . . 27843 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY CA C 13 43.332 0.469 . 1 . . . . . 390 GLY CA . 27843 1 2 . 1 1 2 2 ALA H H 1 8.615 0.007 . 1 . . . . . 391 ALA H . 27843 1 3 . 1 1 2 2 ALA CA C 13 52.493 0.469 . 1 . . . . . 391 ALA CA . 27843 1 4 . 1 1 2 2 ALA CB C 13 19.393 0.586 . 1 . . . . . 391 ALA CB . 27843 1 5 . 1 1 2 2 ALA N N 15 123.411 0.156 . 1 . . . . . 391 ALA N . 27843 1 6 . 1 1 3 3 ASN H H 1 8.592 0.007 . 1 . . . . . 392 ASN H . 27843 1 7 . 1 1 3 3 ASN CA C 13 53.247 0.469 . 1 . . . . . 392 ASN CA . 27843 1 8 . 1 1 3 3 ASN CB C 13 38.763 0.586 . 1 . . . . . 392 ASN CB . 27843 1 9 . 1 1 3 3 ASN N N 15 118.568 0.156 . 1 . . . . . 392 ASN N . 27843 1 10 . 1 1 4 4 LYS H H 1 8.228 0.007 . 1 . . . . . 393 LYS H . 27843 1 11 . 1 1 4 4 LYS CA C 13 56.139 0.469 . 1 . . . . . 393 LYS CA . 27843 1 12 . 1 1 4 4 LYS CB C 13 33.458 0.586 . 1 . . . . . 393 LYS CB . 27843 1 13 . 1 1 4 4 LYS N N 15 121.704 0.156 . 1 . . . . . 393 LYS N . 27843 1 14 . 1 1 5 5 THR H H 1 8.46 0.007 . 1 . . . . . 394 THR H . 27843 1 15 . 1 1 5 5 THR CA C 13 63.294 0.469 . 1 . . . . . 394 THR CA . 27843 1 16 . 1 1 5 5 THR CB C 13 68.898 0.586 . 1 . . . . . 394 THR CB . 27843 1 17 . 1 1 5 5 THR N N 15 121.015 0.156 . 1 . . . . . 394 THR N . 27843 1 18 . 1 1 6 6 VAL H H 1 8.744 0.007 . 1 . . . . . 395 VAL H . 27843 1 19 . 1 1 6 6 VAL CA C 13 62.812 0.469 . 1 . . . . . 395 VAL CA . 27843 1 20 . 1 1 6 6 VAL CB C 13 32.849 0.586 . 1 . . . . . 395 VAL CB . 27843 1 21 . 1 1 6 6 VAL N N 15 129.961 0.156 . 1 . . . . . 395 VAL N . 27843 1 22 . 1 1 7 7 VAL H H 1 9.889 0.007 . 1 . . . . . 396 VAL H . 27843 1 23 . 1 1 7 7 VAL CA C 13 63.617 0.469 . 1 . . . . . 396 VAL CA . 27843 1 24 . 1 1 7 7 VAL CB C 13 32.618 0.586 . 1 . . . . . 396 VAL CB . 27843 1 25 . 1 1 7 7 VAL N N 15 130.243 0.156 . 1 . . . . . 396 VAL N . 27843 1 26 . 1 1 8 8 VAL H H 1 8.752 0.007 . 1 . . . . . 397 VAL H . 27843 1 27 . 1 1 8 8 VAL CA C 13 59.776 0.469 . 1 . . . . . 397 VAL CA . 27843 1 28 . 1 1 8 8 VAL CB C 13 33.155 0.586 . 1 . . . . . 397 VAL CB . 27843 1 29 . 1 1 8 8 VAL N N 15 130.708 0.156 . 1 . . . . . 397 VAL N . 27843 1 30 . 1 1 9 9 THR H H 1 9.022 0.007 . 1 . . . . . 398 THR H . 27843 1 31 . 1 1 9 9 THR CA C 13 59.619 0.469 . 1 . . . . . 398 THR CA . 27843 1 32 . 1 1 9 9 THR CB C 13 68.688 0.586 . 1 . . . . . 398 THR CB . 27843 1 33 . 1 1 9 9 THR N N 15 124.292 0.156 . 1 . . . . . 398 THR N . 27843 1 34 . 1 1 10 10 THR H H 1 7.948 0.007 . 1 . . . . . 399 THR H . 27843 1 35 . 1 1 10 10 THR CA C 13 61.165 0.469 . 1 . . . . . 399 THR CA . 27843 1 36 . 1 1 10 10 THR CB C 13 68.661 0.586 . 1 . . . . . 399 THR CB . 27843 1 37 . 1 1 10 10 THR N N 15 123.887 0.156 . 1 . . . . . 399 THR N . 27843 1 38 . 1 1 11 11 ILE H H 1 8.141 0.007 . 1 . . . . . 400 ILE H . 27843 1 39 . 1 1 11 11 ILE CA C 13 59.427 0.469 . 1 . . . . . 400 ILE CA . 27843 1 40 . 1 1 11 11 ILE CB C 13 42.593 0.586 . 1 . . . . . 400 ILE CB . 27843 1 41 . 1 1 11 11 ILE N N 15 119.427 0.156 . 1 . . . . . 400 ILE N . 27843 1 42 . 1 1 12 12 LEU H H 1 7.571 0.007 . 1 . . . . . 401 LEU H . 27843 1 43 . 1 1 12 12 LEU CA C 13 55.124 0.469 . 1 . . . . . 401 LEU CA . 27843 1 44 . 1 1 12 12 LEU CB C 13 40.037 0.586 . 1 . . . . . 401 LEU CB . 27843 1 45 . 1 1 12 12 LEU N N 15 122.049 0.156 . 1 . . . . . 401 LEU N . 27843 1 46 . 1 1 13 13 GLU H H 1 7.87 0.007 . 1 . . . . . 402 GLU H . 27843 1 47 . 1 1 13 13 GLU CA C 13 55.941 0.469 . 1 . . . . . 402 GLU CA . 27843 1 48 . 1 1 13 13 GLU CB C 13 32.124 0.586 . 1 . . . . . 402 GLU CB . 27843 1 49 . 1 1 13 13 GLU N N 15 127.155 0.156 . 1 . . . . . 402 GLU N . 27843 1 50 . 1 1 14 14 SER H H 1 9.6 0.007 . 1 . . . . . 403 SER H . 27843 1 51 . 1 1 14 14 SER CA C 13 58.677 0.469 . 1 . . . . . 403 SER CA . 27843 1 52 . 1 1 14 14 SER CB C 13 62.476 0.586 . 1 . . . . . 403 SER CB . 27843 1 53 . 1 1 14 14 SER N N 15 130.888 0.156 . 1 . . . . . 403 SER N . 27843 1 54 . 1 1 15 15 PRO CA C 13 63.759 0.469 . 1 . . . . . 404 PRO CA . 27843 1 55 . 1 1 16 16 TYR H H 1 8.115 0.007 . 1 . . . . . 405 TYR H . 27843 1 56 . 1 1 16 16 TYR CA C 13 62.253 0.469 . 1 . . . . . 405 TYR CA . 27843 1 57 . 1 1 16 16 TYR CB C 13 37.472 0.586 . 1 . . . . . 405 TYR CB . 27843 1 58 . 1 1 16 16 TYR N N 15 124.834 0.156 . 1 . . . . . 405 TYR N . 27843 1 59 . 1 1 17 17 VAL H H 1 7.916 0.007 . 1 . . . . . 406 VAL H . 27843 1 60 . 1 1 17 17 VAL CA C 13 63.898 0.469 . 1 . . . . . 406 VAL CA . 27843 1 61 . 1 1 17 17 VAL CB C 13 34.492 0.586 . 1 . . . . . 406 VAL CB . 27843 1 62 . 1 1 17 17 VAL N N 15 116.726 0.156 . 1 . . . . . 406 VAL N . 27843 1 63 . 1 1 18 18 MET H H 1 9.364 0.007 . 1 . . . . . 407 MET H . 27843 1 64 . 1 1 18 18 MET CA C 13 53.84 0.469 . 1 . . . . . 407 MET CA . 27843 1 65 . 1 1 18 18 MET CB C 13 35.968 0.586 . 1 . . . . . 407 MET CB . 27843 1 66 . 1 1 18 18 MET N N 15 125.387 0.156 . 1 . . . . . 407 MET N . 27843 1 67 . 1 1 19 19 MET H H 1 8.813 0.007 . 1 . . . . . 408 MET H . 27843 1 68 . 1 1 19 19 MET CA C 13 54.668 0.469 . 1 . . . . . 408 MET CA . 27843 1 69 . 1 1 19 19 MET CB C 13 31.178 0.586 . 1 . . . . . 408 MET CB . 27843 1 70 . 1 1 19 19 MET N N 15 119.262 0.156 . 1 . . . . . 408 MET N . 27843 1 71 . 1 1 20 20 LYS H H 1 8.571 0.007 . 1 . . . . . 409 LYS H . 27843 1 72 . 1 1 20 20 LYS CA C 13 57.392 0.469 . 1 . . . . . 409 LYS CA . 27843 1 73 . 1 1 20 20 LYS CB C 13 34.064 0.586 . 1 . . . . . 409 LYS CB . 27843 1 74 . 1 1 20 20 LYS N N 15 125.763 0.156 . 1 . . . . . 409 LYS N . 27843 1 75 . 1 1 21 21 LYS H H 1 8.942 0.007 . 1 . . . . . 410 LYS H . 27843 1 76 . 1 1 21 21 LYS CA C 13 58.593 0.469 . 1 . . . . . 410 LYS CA . 27843 1 77 . 1 1 21 21 LYS CB C 13 31.995 0.586 . 1 . . . . . 410 LYS CB . 27843 1 78 . 1 1 21 21 LYS N N 15 123.543 0.156 . 1 . . . . . 410 LYS N . 27843 1 79 . 1 1 22 22 ASN H H 1 8.798 0.007 . 1 . . . . . 411 ASN H . 27843 1 80 . 1 1 22 22 ASN CA C 13 53.21 0.469 . 1 . . . . . 411 ASN CA . 27843 1 81 . 1 1 22 22 ASN CB C 13 36.706 0.586 . 1 . . . . . 411 ASN CB . 27843 1 82 . 1 1 22 22 ASN N N 15 116.305 0.156 . 1 . . . . . 411 ASN N . 27843 1 83 . 1 1 23 23 HIS H H 1 7.723 0.007 . 1 . . . . . 412 HIS H . 27843 1 84 . 1 1 23 23 HIS CA C 13 58.586 0.469 . 1 . . . . . 412 HIS CA . 27843 1 85 . 1 1 23 23 HIS CB C 13 28.416 0.586 . 1 . . . . . 412 HIS CB . 27843 1 86 . 1 1 23 23 HIS N N 15 114.525 0.156 . 1 . . . . . 412 HIS N . 27843 1 87 . 1 1 24 24 GLU H H 1 8.809 0.007 . 1 . . . . . 413 GLU H . 27843 1 88 . 1 1 24 24 GLU CA C 13 58.927 0.469 . 1 . . . . . 413 GLU CA . 27843 1 89 . 1 1 24 24 GLU CB C 13 28.519 0.586 . 1 . . . . . 413 GLU CB . 27843 1 90 . 1 1 24 24 GLU N N 15 120.328 0.156 . 1 . . . . . 413 GLU N . 27843 1 91 . 1 1 25 25 MET H H 1 7.912 0.007 . 1 . . . . . 414 MET H . 27843 1 92 . 1 1 25 25 MET CA C 13 54.951 0.469 . 1 . . . . . 414 MET CA . 27843 1 93 . 1 1 25 25 MET CB C 13 32.134 0.586 . 1 . . . . . 414 MET CB . 27843 1 94 . 1 1 25 25 MET N N 15 115.965 0.156 . 1 . . . . . 414 MET N . 27843 1 95 . 1 1 26 26 LEU H H 1 7.495 0.007 . 1 . . . . . 415 LEU H . 27843 1 96 . 1 1 26 26 LEU CA C 13 53.394 0.469 . 1 . . . . . 415 LEU CA . 27843 1 97 . 1 1 26 26 LEU CB C 13 44.39 0.586 . 1 . . . . . 415 LEU CB . 27843 1 98 . 1 1 26 26 LEU N N 15 121.358 0.156 . 1 . . . . . 415 LEU N . 27843 1 99 . 1 1 27 27 GLU H H 1 8.391 0.007 . 1 . . . . . 416 GLU H . 27843 1 100 . 1 1 27 27 GLU CA C 13 54.333 0.469 . 1 . . . . . 416 GLU CA . 27843 1 101 . 1 1 27 27 GLU CB C 13 32.986 0.586 . 1 . . . . . 416 GLU CB . 27843 1 102 . 1 1 27 27 GLU N N 15 117.56 0.156 . 1 . . . . . 416 GLU N . 27843 1 103 . 1 1 28 28 GLY H H 1 8.897 0.007 . 1 . . . . . 417 GLY H . 27843 1 104 . 1 1 28 28 GLY CA C 13 46.48 0.469 . 1 . . . . . 417 GLY CA . 27843 1 105 . 1 1 28 28 GLY N N 15 108.926 0.156 . 1 . . . . . 417 GLY N . 27843 1 106 . 1 1 29 29 ASN H H 1 9.574 0.007 . 1 . . . . . 418 ASN H . 27843 1 107 . 1 1 29 29 ASN CA C 13 55.46 0.469 . 1 . . . . . 418 ASN CA . 27843 1 108 . 1 1 29 29 ASN CB C 13 37.154 0.586 . 1 . . . . . 418 ASN CB . 27843 1 109 . 1 1 29 29 ASN N N 15 124.787 0.156 . 1 . . . . . 418 ASN N . 27843 1 110 . 1 1 30 30 GLU H H 1 7.878 0.007 . 1 . . . . . 419 GLU H . 27843 1 111 . 1 1 30 30 GLU CA C 13 57.417 0.469 . 1 . . . . . 419 GLU CA . 27843 1 112 . 1 1 30 30 GLU CB C 13 29.574 0.586 . 1 . . . . . 419 GLU CB . 27843 1 113 . 1 1 30 30 GLU N N 15 115.739 0.156 . 1 . . . . . 419 GLU N . 27843 1 114 . 1 1 31 31 ARG H H 1 6.929 0.007 . 1 . . . . . 420 ARG H . 27843 1 115 . 1 1 31 31 ARG CA C 13 58.708 0.469 . 1 . . . . . 420 ARG CA . 27843 1 116 . 1 1 31 31 ARG CB C 13 31.258 0.586 . 1 . . . . . 420 ARG CB . 27843 1 117 . 1 1 31 31 ARG N N 15 113.988 0.156 . 1 . . . . . 420 ARG N . 27843 1 118 . 1 1 32 32 TYR H H 1 6.926 0.007 . 1 . . . . . 421 TYR H . 27843 1 119 . 1 1 32 32 TYR CA C 13 55.704 0.469 . 1 . . . . . 421 TYR CA . 27843 1 120 . 1 1 32 32 TYR CB C 13 42.857 0.586 . 1 . . . . . 421 TYR CB . 27843 1 121 . 1 1 32 32 TYR N N 15 113.624 0.156 . 1 . . . . . 421 TYR N . 27843 1 122 . 1 1 33 33 GLU H H 1 9.227 0.007 . 1 . . . . . 422 GLU H . 27843 1 123 . 1 1 33 33 GLU CA C 13 53.858 0.469 . 1 . . . . . 422 GLU CA . 27843 1 124 . 1 1 33 33 GLU CB C 13 33.213 0.586 . 1 . . . . . 422 GLU CB . 27843 1 125 . 1 1 33 33 GLU N N 15 115.46 0.156 . 1 . . . . . 422 GLU N . 27843 1 126 . 1 1 34 34 GLY H H 1 8.302 0.007 . 1 . . . . . 423 GLY H . 27843 1 127 . 1 1 34 34 GLY CA C 13 42.43 0.469 . 1 . . . . . 423 GLY CA . 27843 1 128 . 1 1 34 34 GLY N N 15 108.241 0.156 . 1 . . . . . 423 GLY N . 27843 1 129 . 1 1 35 35 TYR H H 1 7.437 0.007 . 1 . . . . . 424 TYR H . 27843 1 130 . 1 1 35 35 TYR CA C 13 63.125 0.469 . 1 . . . . . 424 TYR CA . 27843 1 131 . 1 1 35 35 TYR CB C 13 40.1 0.586 . 1 . . . . . 424 TYR CB . 27843 1 132 . 1 1 35 35 TYR N N 15 118.692 0.156 . 1 . . . . . 424 TYR N . 27843 1 133 . 1 1 36 36 CYS H H 1 10.354 0.007 . 1 . . . . . 425 CYS H . 27843 1 134 . 1 1 36 36 CYS CA C 13 64.03 0.469 . 1 . . . . . 425 CYS CA . 27843 1 135 . 1 1 36 36 CYS CB C 13 27.206 0.586 . 1 . . . . . 425 CYS CB . 27843 1 136 . 1 1 36 36 CYS N N 15 114.438 0.156 . 1 . . . . . 425 CYS N . 27843 1 137 . 1 1 37 37 VAL H H 1 6.648 0.007 . 1 . . . . . 426 VAL H . 27843 1 138 . 1 1 37 37 VAL CA C 13 66.525 0.469 . 1 . . . . . 426 VAL CA . 27843 1 139 . 1 1 37 37 VAL CB C 13 31.096 0.586 . 1 . . . . . 426 VAL CB . 27843 1 140 . 1 1 37 37 VAL N N 15 122.773 0.156 . 1 . . . . . 426 VAL N . 27843 1 141 . 1 1 38 38 ASP H H 1 8.14 0.007 . 1 . . . . . 427 ASP H . 27843 1 142 . 1 1 38 38 ASP CA C 13 57.323 0.469 . 1 . . . . . 427 ASP CA . 27843 1 143 . 1 1 38 38 ASP CB C 13 41.09 0.586 . 1 . . . . . 427 ASP CB . 27843 1 144 . 1 1 38 38 ASP N N 15 122.437 0.156 . 1 . . . . . 427 ASP N . 27843 1 145 . 1 1 39 39 LEU H H 1 8.418 0.007 . 1 . . . . . 428 LEU H . 27843 1 146 . 1 1 39 39 LEU CA C 13 57.898 0.469 . 1 . . . . . 428 LEU CA . 27843 1 147 . 1 1 39 39 LEU CB C 13 41.829 0.586 . 1 . . . . . 428 LEU CB . 27843 1 148 . 1 1 39 39 LEU N N 15 120.19 0.156 . 1 . . . . . 428 LEU N . 27843 1 149 . 1 1 40 40 ALA H H 1 8.012 0.007 . 1 . . . . . 429 ALA H . 27843 1 150 . 1 1 40 40 ALA CA C 13 55.645 0.469 . 1 . . . . . 429 ALA CA . 27843 1 151 . 1 1 40 40 ALA CB C 13 17.525 0.586 . 1 . . . . . 429 ALA CB . 27843 1 152 . 1 1 40 40 ALA N N 15 120.161 0.156 . 1 . . . . . 429 ALA N . 27843 1 153 . 1 1 41 41 ALA H H 1 7.245 0.007 . 1 . . . . . 430 ALA H . 27843 1 154 . 1 1 41 41 ALA CA C 13 55.371 0.469 . 1 . . . . . 430 ALA CA . 27843 1 155 . 1 1 41 41 ALA CB C 13 18.033 0.586 . 1 . . . . . 430 ALA CB . 27843 1 156 . 1 1 41 41 ALA N N 15 117.918 0.156 . 1 . . . . . 430 ALA N . 27843 1 157 . 1 1 42 42 GLU H H 1 7.752 0.007 . 1 . . . . . 431 GLU H . 27843 1 158 . 1 1 42 42 GLU CA C 13 58.748 0.469 . 1 . . . . . 431 GLU CA . 27843 1 159 . 1 1 42 42 GLU CB C 13 29.971 0.586 . 1 . . . . . 431 GLU CB . 27843 1 160 . 1 1 42 42 GLU N N 15 117.687 0.156 . 1 . . . . . 431 GLU N . 27843 1 161 . 1 1 43 43 ILE H H 1 8.672 0.007 . 1 . . . . . 432 ILE H . 27843 1 162 . 1 1 43 43 ILE CA C 13 63.768 0.469 . 1 . . . . . 432 ILE CA . 27843 1 163 . 1 1 43 43 ILE CB C 13 36.172 0.586 . 1 . . . . . 432 ILE CB . 27843 1 164 . 1 1 43 43 ILE N N 15 121.004 0.156 . 1 . . . . . 432 ILE N . 27843 1 165 . 1 1 44 44 ALA H H 1 8.214 0.007 . 1 . . . . . 433 ALA H . 27843 1 166 . 1 1 44 44 ALA CA C 13 55.362 0.469 . 1 . . . . . 433 ALA CA . 27843 1 167 . 1 1 44 44 ALA CB C 13 20.184 0.586 . 1 . . . . . 433 ALA CB . 27843 1 168 . 1 1 44 44 ALA N N 15 122.755 0.156 . 1 . . . . . 433 ALA N . 27843 1 169 . 1 1 45 45 LYS H H 1 7.665 0.007 . 1 . . . . . 434 LYS H . 27843 1 170 . 1 1 45 45 LYS CA C 13 59.021 0.469 . 1 . . . . . 434 LYS CA . 27843 1 171 . 1 1 45 45 LYS CB C 13 32.233 0.586 . 1 . . . . . 434 LYS CB . 27843 1 172 . 1 1 45 45 LYS N N 15 117.264 0.156 . 1 . . . . . 434 LYS N . 27843 1 173 . 1 1 46 46 HIS H H 1 7.661 0.007 . 1 . . . . . 435 HIS H . 27843 1 174 . 1 1 46 46 HIS CA C 13 59.45 0.469 . 1 . . . . . 435 HIS CA . 27843 1 175 . 1 1 46 46 HIS CB C 13 29.967 0.586 . 1 . . . . . 435 HIS CB . 27843 1 176 . 1 1 46 46 HIS N N 15 116.122 0.156 . 1 . . . . . 435 HIS N . 27843 1 177 . 1 1 47 47 CYS H H 1 8.087 0.007 . 1 . . . . . 436 CYS H . 27843 1 178 . 1 1 47 47 CYS CA C 13 60.71 0.469 . 1 . . . . . 436 CYS CA . 27843 1 179 . 1 1 47 47 CYS CB C 13 29.804 0.586 . 1 . . . . . 436 CYS CB . 27843 1 180 . 1 1 47 47 CYS N N 15 114.057 0.156 . 1 . . . . . 436 CYS N . 27843 1 181 . 1 1 48 48 GLY H H 1 7.954 0.007 . 1 . . . . . 437 GLY H . 27843 1 182 . 1 1 48 48 GLY CA C 13 46.718 0.469 . 1 . . . . . 437 GLY CA . 27843 1 183 . 1 1 48 48 GLY N N 15 109.009 0.156 . 1 . . . . . 437 GLY N . 27843 1 184 . 1 1 49 49 PHE H H 1 7.141 0.007 . 1 . . . . . 438 PHE H . 27843 1 185 . 1 1 49 49 PHE CA C 13 54.266 0.469 . 1 . . . . . 438 PHE CA . 27843 1 186 . 1 1 49 49 PHE CB C 13 41.109 0.586 . 1 . . . . . 438 PHE CB . 27843 1 187 . 1 1 49 49 PHE N N 15 113.7 0.156 . 1 . . . . . 438 PHE N . 27843 1 188 . 1 1 50 50 LYS H H 1 8.877 0.007 . 1 . . . . . 439 LYS H . 27843 1 189 . 1 1 50 50 LYS CA C 13 55.234 0.469 . 1 . . . . . 439 LYS CA . 27843 1 190 . 1 1 50 50 LYS CB C 13 33.864 0.586 . 1 . . . . . 439 LYS CB . 27843 1 191 . 1 1 50 50 LYS N N 15 121.169 0.156 . 1 . . . . . 439 LYS N . 27843 1 192 . 1 1 51 51 TYR H H 1 8.48 0.007 . 1 . . . . . 440 TYR H . 27843 1 193 . 1 1 51 51 TYR CA C 13 55.65 0.469 . 1 . . . . . 440 TYR CA . 27843 1 194 . 1 1 51 51 TYR CB C 13 42.727 0.586 . 1 . . . . . 440 TYR CB . 27843 1 195 . 1 1 51 51 TYR N N 15 116.928 0.156 . 1 . . . . . 440 TYR N . 27843 1 196 . 1 1 52 52 LYS H H 1 8.905 0.007 . 1 . . . . . 441 LYS H . 27843 1 197 . 1 1 52 52 LYS CA C 13 54.354 0.469 . 1 . . . . . 441 LYS CA . 27843 1 198 . 1 1 52 52 LYS CB C 13 35.97 0.586 . 1 . . . . . 441 LYS CB . 27843 1 199 . 1 1 52 52 LYS N N 15 122.081 0.156 . 1 . . . . . 441 LYS N . 27843 1 200 . 1 1 53 53 LEU H H 1 8.782 0.007 . 1 . . . . . 442 LEU H . 27843 1 201 . 1 1 53 53 LEU CA C 13 55.134 0.469 . 1 . . . . . 442 LEU CA . 27843 1 202 . 1 1 53 53 LEU CB C 13 42.798 0.586 . 1 . . . . . 442 LEU CB . 27843 1 203 . 1 1 53 53 LEU N N 15 124.994 0.156 . 1 . . . . . 442 LEU N . 27843 1 204 . 1 1 54 54 THR H H 1 8.755 0.007 . 1 . . . . . 443 THR H . 27843 1 205 . 1 1 54 54 THR CA C 13 60.005 0.469 . 1 . . . . . 443 THR CA . 27843 1 206 . 1 1 54 54 THR CB C 13 71.434 0.586 . 1 . . . . . 443 THR CB . 27843 1 207 . 1 1 54 54 THR N N 15 118.927 0.156 . 1 . . . . . 443 THR N . 27843 1 208 . 1 1 55 55 ILE H H 1 8.166 0.007 . 1 . . . . . 444 ILE H . 27843 1 209 . 1 1 55 55 ILE CA C 13 57.323 0.469 . 1 . . . . . 444 ILE CA . 27843 1 210 . 1 1 55 55 ILE CB C 13 35.354 0.586 . 1 . . . . . 444 ILE CB . 27843 1 211 . 1 1 55 55 ILE N N 15 122.91 0.156 . 1 . . . . . 444 ILE N . 27843 1 212 . 1 1 56 56 VAL H H 1 8.799 0.007 . 1 . . . . . 445 VAL H . 27843 1 213 . 1 1 56 56 VAL CA C 13 61.394 0.469 . 1 . . . . . 445 VAL CA . 27843 1 214 . 1 1 56 56 VAL CB C 13 30.846 0.586 . 1 . . . . . 445 VAL CB . 27843 1 215 . 1 1 56 56 VAL N N 15 130.697 0.156 . 1 . . . . . 445 VAL N . 27843 1 216 . 1 1 57 57 GLY H H 1 8.862 0.007 . 1 . . . . . 446 GLY H . 27843 1 217 . 1 1 57 57 GLY CA C 13 48.21 0.469 . 1 . . . . . 446 GLY CA . 27843 1 218 . 1 1 57 57 GLY N N 15 117.557 0.156 . 1 . . . . . 446 GLY N . 27843 1 219 . 1 1 58 58 ASP H H 1 7.906 0.007 . 1 . . . . . 447 ASP H . 27843 1 220 . 1 1 58 58 ASP CA C 13 52.637 0.469 . 1 . . . . . 447 ASP CA . 27843 1 221 . 1 1 58 58 ASP CB C 13 40.51 0.586 . 1 . . . . . 447 ASP CB . 27843 1 222 . 1 1 58 58 ASP N N 15 116.765 0.156 . 1 . . . . . 447 ASP N . 27843 1 223 . 1 1 59 59 GLY H H 1 7.3 0.007 . 1 . . . . . 448 GLY H . 27843 1 224 . 1 1 59 59 GLY CA C 13 46.729 0.469 . 1 . . . . . 448 GLY CA . 27843 1 225 . 1 1 59 59 GLY N N 15 105.372 0.156 . 1 . . . . . 448 GLY N . 27843 1 226 . 1 1 60 60 LYS H H 1 7.818 0.007 . 1 . . . . . 449 LYS H . 27843 1 227 . 1 1 60 60 LYS CA C 13 54.722 0.469 . 1 . . . . . 449 LYS CA . 27843 1 228 . 1 1 60 60 LYS CB C 13 34.691 0.586 . 1 . . . . . 449 LYS CB . 27843 1 229 . 1 1 60 60 LYS N N 15 118.604 0.156 . 1 . . . . . 449 LYS N . 27843 1 230 . 1 1 61 61 TYR H H 1 8.432 0.007 . 1 . . . . . 450 TYR H . 27843 1 231 . 1 1 61 61 TYR CA C 13 61.689 0.469 . 1 . . . . . 450 TYR CA . 27843 1 232 . 1 1 61 61 TYR CB C 13 38.247 0.586 . 1 . . . . . 450 TYR CB . 27843 1 233 . 1 1 61 61 TYR N N 15 119.645 0.156 . 1 . . . . . 450 TYR N . 27843 1 234 . 1 1 62 62 GLY H H 1 8.298 0.007 . 1 . . . . . 451 GLY H . 27843 1 235 . 1 1 62 62 GLY CA C 13 47.892 0.469 . 1 . . . . . 451 GLY CA . 27843 1 236 . 1 1 62 62 GLY N N 15 104.545 0.156 . 1 . . . . . 451 GLY N . 27843 1 237 . 1 1 63 63 ALA H H 1 8.743 0.007 . 1 . . . . . 452 ALA H . 27843 1 238 . 1 1 63 63 ALA CA C 13 51.564 0.469 . 1 . . . . . 452 ALA CA . 27843 1 239 . 1 1 63 63 ALA CB C 13 22.162 0.586 . 1 . . . . . 452 ALA CB . 27843 1 240 . 1 1 63 63 ALA N N 15 135.025 0.156 . 1 . . . . . 452 ALA N . 27843 1 241 . 1 1 64 64 ARG H H 1 7.833 0.007 . 1 . . . . . 453 ARG H . 27843 1 242 . 1 1 64 64 ARG CA C 13 54.392 0.469 . 1 . . . . . 453 ARG CA . 27843 1 243 . 1 1 64 64 ARG CB C 13 30.377 0.586 . 1 . . . . . 453 ARG CB . 27843 1 244 . 1 1 64 64 ARG N N 15 121.782 0.156 . 1 . . . . . 453 ARG N . 27843 1 245 . 1 1 65 65 ASP H H 1 7.898 0.007 . 1 . . . . . 454 ASP H . 27843 1 246 . 1 1 65 65 ASP CA C 13 55.036 0.469 . 1 . . . . . 454 ASP CA . 27843 1 247 . 1 1 65 65 ASP CB C 13 42.897 0.586 . 1 . . . . . 454 ASP CB . 27843 1 248 . 1 1 65 65 ASP N N 15 129.673 0.156 . 1 . . . . . 454 ASP N . 27843 1 249 . 1 1 66 66 ALA H H 1 8.764 0.007 . 1 . . . . . 455 ALA H . 27843 1 250 . 1 1 66 66 ALA CA C 13 54.843 0.469 . 1 . . . . . 455 ALA CA . 27843 1 251 . 1 1 66 66 ALA CB C 13 18.917 0.586 . 1 . . . . . 455 ALA CB . 27843 1 252 . 1 1 66 66 ALA N N 15 129.128 0.156 . 1 . . . . . 455 ALA N . 27843 1 253 . 1 1 67 67 ASP H H 1 8.45 0.007 . 1 . . . . . 456 ASP H . 27843 1 254 . 1 1 67 67 ASP CA C 13 56.203 0.469 . 1 . . . . . 456 ASP CA . 27843 1 255 . 1 1 67 67 ASP CB C 13 41.634 0.586 . 1 . . . . . 456 ASP CB . 27843 1 256 . 1 1 67 67 ASP N N 15 115.463 0.156 . 1 . . . . . 456 ASP N . 27843 1 257 . 1 1 68 68 THR H H 1 8.611 0.007 . 1 . . . . . 457 THR H . 27843 1 258 . 1 1 68 68 THR CA C 13 62.333 0.469 . 1 . . . . . 457 THR CA . 27843 1 259 . 1 1 68 68 THR CB C 13 70.307 0.586 . 1 . . . . . 457 THR CB . 27843 1 260 . 1 1 68 68 THR N N 15 109.728 0.156 . 1 . . . . . 457 THR N . 27843 1 261 . 1 1 69 69 LYS H H 1 7.852 0.007 . 1 . . . . . 458 LYS H . 27843 1 262 . 1 1 69 69 LYS CA C 13 57.611 0.469 . 1 . . . . . 458 LYS CA . 27843 1 263 . 1 1 69 69 LYS CB C 13 29.075 0.586 . 1 . . . . . 458 LYS CB . 27843 1 264 . 1 1 69 69 LYS N N 15 113.982 0.156 . 1 . . . . . 458 LYS N . 27843 1 265 . 1 1 70 70 ILE H H 1 7.424 0.007 . 1 . . . . . 459 ILE H . 27843 1 266 . 1 1 70 70 ILE CA C 13 60.248 0.469 . 1 . . . . . 459 ILE CA . 27843 1 267 . 1 1 70 70 ILE CB C 13 39.038 0.586 . 1 . . . . . 459 ILE CB . 27843 1 268 . 1 1 70 70 ILE N N 15 119.441 0.156 . 1 . . . . . 459 ILE N . 27843 1 269 . 1 1 71 71 TRP H H 1 8.724 0.007 . 1 . . . . . 460 TRP H . 27843 1 270 . 1 1 71 71 TRP HE1 H 1 10.132 0.007 . 1 . . . . . 460 TRP HE1 . 27843 1 271 . 1 1 71 71 TRP CA C 13 58.438 0.469 . 1 . . . . . 460 TRP CA . 27843 1 272 . 1 1 71 71 TRP CB C 13 29.956 0.586 . 1 . . . . . 460 TRP CB . 27843 1 273 . 1 1 71 71 TRP N N 15 129.27 0.156 . 1 . . . . . 460 TRP N . 27843 1 274 . 1 1 71 71 TRP NE1 N 15 130.057 0.156 . 1 . . . . . 460 TRP NE1 . 27843 1 275 . 1 1 72 72 ASN H H 1 8.42 0.007 . 1 . . . . . 461 ASN H . 27843 1 276 . 1 1 72 72 ASN CA C 13 49.923 0.469 . 1 . . . . . 461 ASN CA . 27843 1 277 . 1 1 72 72 ASN CB C 13 39.965 0.586 . 1 . . . . . 461 ASN CB . 27843 1 278 . 1 1 72 72 ASN N N 15 120.455 0.156 . 1 . . . . . 461 ASN N . 27843 1 279 . 1 1 73 73 GLY H H 1 10.196 0.007 . 1 . . . . . 462 GLY H . 27843 1 280 . 1 1 73 73 GLY CA C 13 46.64 0.469 . 1 . . . . . 462 GLY CA . 27843 1 281 . 1 1 73 73 GLY N N 15 106.526 0.156 . 1 . . . . . 462 GLY N . 27843 1 282 . 1 1 74 74 MET H H 1 7.399 0.007 . 1 . . . . . 463 MET H . 27843 1 283 . 1 1 74 74 MET CA C 13 59.355 0.469 . 1 . . . . . 463 MET CA . 27843 1 284 . 1 1 74 74 MET CB C 13 34.07 0.586 . 1 . . . . . 463 MET CB . 27843 1 285 . 1 1 74 74 MET N N 15 123.489 0.156 . 1 . . . . . 463 MET N . 27843 1 286 . 1 1 75 75 VAL H H 1 7.673 0.007 . 1 . . . . . 464 VAL H . 27843 1 287 . 1 1 75 75 VAL CA C 13 67.549 0.469 . 1 . . . . . 464 VAL CA . 27843 1 288 . 1 1 75 75 VAL CB C 13 31.805 0.586 . 1 . . . . . 464 VAL CB . 27843 1 289 . 1 1 75 75 VAL N N 15 114.588 0.156 . 1 . . . . . 464 VAL N . 27843 1 290 . 1 1 76 76 GLY H H 1 7.85 0.007 . 1 . . . . . 465 GLY H . 27843 1 291 . 1 1 76 76 GLY CA C 13 47.27 0.469 . 1 . . . . . 465 GLY CA . 27843 1 292 . 1 1 76 76 GLY N N 15 106.679 0.156 . 1 . . . . . 465 GLY N . 27843 1 293 . 1 1 77 77 GLU H H 1 7.766 0.007 . 1 . . . . . 466 GLU H . 27843 1 294 . 1 1 77 77 GLU CA C 13 60.629 0.469 . 1 . . . . . 466 GLU CA . 27843 1 295 . 1 1 77 77 GLU CB C 13 28.896 0.586 . 1 . . . . . 466 GLU CB . 27843 1 296 . 1 1 77 77 GLU N N 15 118.687 0.156 . 1 . . . . . 466 GLU N . 27843 1 297 . 1 1 78 78 LEU H H 1 7.385 0.007 . 1 . . . . . 467 LEU H . 27843 1 298 . 1 1 78 78 LEU CA C 13 56.979 0.469 . 1 . . . . . 467 LEU CA . 27843 1 299 . 1 1 78 78 LEU CB C 13 42.075 0.586 . 1 . . . . . 467 LEU CB . 27843 1 300 . 1 1 78 78 LEU N N 15 116.613 0.156 . 1 . . . . . 467 LEU N . 27843 1 301 . 1 1 79 79 VAL H H 1 8.261 0.007 . 1 . . . . . 468 VAL H . 27843 1 302 . 1 1 79 79 VAL CA C 13 65.649 0.469 . 1 . . . . . 468 VAL CA . 27843 1 303 . 1 1 79 79 VAL CB C 13 31.801 0.586 . 1 . . . . . 468 VAL CB . 27843 1 304 . 1 1 79 79 VAL N N 15 119.504 0.156 . 1 . . . . . 468 VAL N . 27843 1 305 . 1 1 80 80 TYR H H 1 8.188 0.007 . 1 . . . . . 469 TYR H . 27843 1 306 . 1 1 80 80 TYR CA C 13 56.836 0.469 . 1 . . . . . 469 TYR CA . 27843 1 307 . 1 1 80 80 TYR CB C 13 36.588 0.586 . 1 . . . . . 469 TYR CB . 27843 1 308 . 1 1 80 80 TYR N N 15 114.633 0.156 . 1 . . . . . 469 TYR N . 27843 1 309 . 1 1 81 81 GLY H H 1 7.261 0.007 . 1 . . . . . 470 GLY H . 27843 1 310 . 1 1 81 81 GLY CA C 13 47.216 0.469 . 1 . . . . . 470 GLY CA . 27843 1 311 . 1 1 81 81 GLY N N 15 106.631 0.156 . 1 . . . . . 470 GLY N . 27843 1 312 . 1 1 82 82 LYS H H 1 8.722 0.007 . 1 . . . . . 471 LYS H . 27843 1 313 . 1 1 82 82 LYS CA C 13 56.284 0.469 . 1 . . . . . 471 LYS CA . 27843 1 314 . 1 1 82 82 LYS CB C 13 33.228 0.586 . 1 . . . . . 471 LYS CB . 27843 1 315 . 1 1 82 82 LYS N N 15 118.544 0.156 . 1 . . . . . 471 LYS N . 27843 1 316 . 1 1 83 83 ALA H H 1 7.493 0.007 . 1 . . . . . 472 ALA H . 27843 1 317 . 1 1 83 83 ALA CA C 13 50.59 0.469 . 1 . . . . . 472 ALA CA . 27843 1 318 . 1 1 83 83 ALA CB C 13 22.33 0.586 . 1 . . . . . 472 ALA CB . 27843 1 319 . 1 1 83 83 ALA N N 15 119.26 0.156 . 1 . . . . . 472 ALA N . 27843 1 320 . 1 1 84 84 ASP H H 1 8.698 0.007 . 1 . . . . . 473 ASP H . 27843 1 321 . 1 1 84 84 ASP CA C 13 56.396 0.469 . 1 . . . . . 473 ASP CA . 27843 1 322 . 1 1 84 84 ASP CB C 13 44.174 0.586 . 1 . . . . . 473 ASP CB . 27843 1 323 . 1 1 84 84 ASP N N 15 117.425 0.156 . 1 . . . . . 473 ASP N . 27843 1 324 . 1 1 85 85 ILE H H 1 7.628 0.007 . 1 . . . . . 474 ILE H . 27843 1 325 . 1 1 85 85 ILE CA C 13 59.537 0.469 . 1 . . . . . 474 ILE CA . 27843 1 326 . 1 1 85 85 ILE CB C 13 41.624 0.586 . 1 . . . . . 474 ILE CB . 27843 1 327 . 1 1 85 85 ILE N N 15 114.242 0.156 . 1 . . . . . 474 ILE N . 27843 1 328 . 1 1 86 86 ALA H H 1 9.17 0.007 . 1 . . . . . 475 ALA H . 27843 1 329 . 1 1 86 86 ALA CA C 13 50.506 0.469 . 1 . . . . . 475 ALA CA . 27843 1 330 . 1 1 86 86 ALA CB C 13 22.204 0.586 . 1 . . . . . 475 ALA CB . 27843 1 331 . 1 1 86 86 ALA N N 15 127.544 0.156 . 1 . . . . . 475 ALA N . 27843 1 332 . 1 1 87 87 ILE H H 1 7.498 0.007 . 1 . . . . . 476 ILE H . 27843 1 333 . 1 1 87 87 ILE CA C 13 62.047 0.469 . 1 . . . . . 476 ILE CA . 27843 1 334 . 1 1 87 87 ILE CB C 13 37.976 0.586 . 1 . . . . . 476 ILE CB . 27843 1 335 . 1 1 87 87 ILE N N 15 122.429 0.156 . 1 . . . . . 476 ILE N . 27843 1 336 . 1 1 88 88 ALA H H 1 9.433 0.007 . 1 . . . . . 477 ALA H . 27843 1 337 . 1 1 88 88 ALA CA C 13 51.336 0.469 . 1 . . . . . 477 ALA CA . 27843 1 338 . 1 1 88 88 ALA CB C 13 21.979 0.586 . 1 . . . . . 477 ALA CB . 27843 1 339 . 1 1 88 88 ALA N N 15 131.485 0.156 . 1 . . . . . 477 ALA N . 27843 1 340 . 1 1 89 89 PRO CA C 13 60.898 0.469 . 1 . . . . . 478 PRO CA . 27843 1 341 . 1 1 89 89 PRO CB C 13 26.298 0.586 . 1 . . . . . 478 PRO CB . 27843 1 342 . 1 1 90 90 LEU H H 1 7.882 0.007 . 1 . . . . . 479 LEU H . 27843 1 343 . 1 1 90 90 LEU CA C 13 53.113 0.469 . 1 . . . . . 479 LEU CA . 27843 1 344 . 1 1 90 90 LEU CB C 13 44.446 0.586 . 1 . . . . . 479 LEU CB . 27843 1 345 . 1 1 90 90 LEU N N 15 124.862 0.156 . 1 . . . . . 479 LEU N . 27843 1 346 . 1 1 91 91 THR H H 1 8.173 0.007 . 1 . . . . . 480 THR H . 27843 1 347 . 1 1 91 91 THR CA C 13 65.24 0.469 . 1 . . . . . 480 THR CA . 27843 1 348 . 1 1 91 91 THR CB C 13 67.15 0.586 . 1 . . . . . 480 THR CB . 27843 1 349 . 1 1 91 91 THR N N 15 123.742 0.156 . 1 . . . . . 480 THR N . 27843 1 350 . 1 1 92 92 ILE H H 1 8.118 0.007 . 1 . . . . . 481 ILE H . 27843 1 351 . 1 1 92 92 ILE CA C 13 62.846 0.469 . 1 . . . . . 481 ILE CA . 27843 1 352 . 1 1 92 92 ILE CB C 13 37.218 0.586 . 1 . . . . . 481 ILE CB . 27843 1 353 . 1 1 92 92 ILE N N 15 127.109 0.156 . 1 . . . . . 481 ILE N . 27843 1 354 . 1 1 93 93 THR H H 1 6.512 0.007 . 1 . . . . . 482 THR H . 27843 1 355 . 1 1 93 93 THR CA C 13 58.029 0.469 . 1 . . . . . 482 THR CA . 27843 1 356 . 1 1 93 93 THR CB C 13 71.88 0.586 . 1 . . . . . 482 THR CB . 27843 1 357 . 1 1 93 93 THR N N 15 117.267 0.156 . 1 . . . . . 482 THR N . 27843 1 358 . 1 1 94 94 LEU H H 1 8.588 0.007 . 1 . . . . . 483 LEU H . 27843 1 359 . 1 1 94 94 LEU CA C 13 58.2 0.469 . 1 . . . . . 483 LEU CA . 27843 1 360 . 1 1 94 94 LEU CB C 13 41.767 0.586 . 1 . . . . . 483 LEU CB . 27843 1 361 . 1 1 94 94 LEU N N 15 124.078 0.156 . 1 . . . . . 483 LEU N . 27843 1 362 . 1 1 95 95 VAL H H 1 8.007 0.007 . 1 . . . . . 484 VAL H . 27843 1 363 . 1 1 95 95 VAL CA C 13 65.458 0.469 . 1 . . . . . 484 VAL CA . 27843 1 364 . 1 1 95 95 VAL CB C 13 31.69 0.586 . 1 . . . . . 484 VAL CB . 27843 1 365 . 1 1 95 95 VAL N N 15 115.654 0.156 . 1 . . . . . 484 VAL N . 27843 1 366 . 1 1 96 96 ARG H H 1 7.384 0.007 . 1 . . . . . 485 ARG H . 27843 1 367 . 1 1 96 96 ARG CA C 13 59.767 0.469 . 1 . . . . . 485 ARG CA . 27843 1 368 . 1 1 96 96 ARG CB C 13 31.318 0.586 . 1 . . . . . 485 ARG CB . 27843 1 369 . 1 1 96 96 ARG N N 15 118.385 0.156 . 1 . . . . . 485 ARG N . 27843 1 370 . 1 1 97 97 GLU H H 1 8.494 0.007 . 1 . . . . . 486 GLU H . 27843 1 371 . 1 1 97 97 GLU CA C 13 57.678 0.469 . 1 . . . . . 486 GLU CA . 27843 1 372 . 1 1 97 97 GLU CB C 13 29.452 0.586 . 1 . . . . . 486 GLU CB . 27843 1 373 . 1 1 97 97 GLU N N 15 118.329 0.156 . 1 . . . . . 486 GLU N . 27843 1 374 . 1 1 98 98 GLU H H 1 7.314 0.007 . 1 . . . . . 487 GLU H . 27843 1 375 . 1 1 98 98 GLU CA C 13 59.103 0.469 . 1 . . . . . 487 GLU CA . 27843 1 376 . 1 1 98 98 GLU CB C 13 30.518 0.586 . 1 . . . . . 487 GLU CB . 27843 1 377 . 1 1 98 98 GLU N N 15 116.308 0.156 . 1 . . . . . 487 GLU N . 27843 1 378 . 1 1 99 99 VAL H H 1 7.346 0.007 . 1 . . . . . 488 VAL H . 27843 1 379 . 1 1 99 99 VAL CA C 13 61.347 0.469 . 1 . . . . . 488 VAL CA . 27843 1 380 . 1 1 99 99 VAL CB C 13 33.976 0.586 . 1 . . . . . 488 VAL CB . 27843 1 381 . 1 1 99 99 VAL N N 15 105.773 0.156 . 1 . . . . . 488 VAL N . 27843 1 382 . 1 1 100 100 ILE H H 1 7.733 0.007 . 1 . . . . . 489 ILE H . 27843 1 383 . 1 1 100 100 ILE CA C 13 59.441 0.469 . 1 . . . . . 489 ILE CA . 27843 1 384 . 1 1 100 100 ILE CB C 13 41.429 0.586 . 1 . . . . . 489 ILE CB . 27843 1 385 . 1 1 100 100 ILE N N 15 116.707 0.156 . 1 . . . . . 489 ILE N . 27843 1 386 . 1 1 101 101 ASP H H 1 8.341 0.007 . 1 . . . . . 490 ASP H . 27843 1 387 . 1 1 101 101 ASP CA C 13 52.764 0.469 . 1 . . . . . 490 ASP CA . 27843 1 388 . 1 1 101 101 ASP CB C 13 43.063 0.586 . 1 . . . . . 490 ASP CB . 27843 1 389 . 1 1 101 101 ASP N N 15 115.412 0.156 . 1 . . . . . 490 ASP N . 27843 1 390 . 1 1 102 102 PHE H H 1 8.915 0.007 . 1 . . . . . 491 PHE H . 27843 1 391 . 1 1 102 102 PHE CA C 13 56.551 0.469 . 1 . . . . . 491 PHE CA . 27843 1 392 . 1 1 102 102 PHE CB C 13 43.173 0.586 . 1 . . . . . 491 PHE CB . 27843 1 393 . 1 1 102 102 PHE N N 15 116.193 0.156 . 1 . . . . . 491 PHE N . 27843 1 394 . 1 1 103 103 SER H H 1 8.866 0.007 . 1 . . . . . 492 SER H . 27843 1 395 . 1 1 103 103 SER CA C 13 58.359 0.469 . 1 . . . . . 492 SER CA . 27843 1 396 . 1 1 103 103 SER CB C 13 67.566 0.586 . 1 . . . . . 492 SER CB . 27843 1 397 . 1 1 103 103 SER N N 15 116.456 0.156 . 1 . . . . . 492 SER N . 27843 1 398 . 1 1 104 104 LYS H H 1 8.606 0.007 . 1 . . . . . 493 LYS H . 27843 1 399 . 1 1 104 104 LYS CA C 13 54.979 0.469 . 1 . . . . . 493 LYS CA . 27843 1 400 . 1 1 104 104 LYS CB C 13 31.846 0.586 . 1 . . . . . 493 LYS CB . 27843 1 401 . 1 1 104 104 LYS N N 15 119.9 0.156 . 1 . . . . . 493 LYS N . 27843 1 402 . 1 1 105 105 PRO CA C 13 63.176 0.469 . 1 . . . . . 494 PRO CA . 27843 1 403 . 1 1 105 105 PRO CB C 13 31.767 0.586 . 1 . . . . . 494 PRO CB . 27843 1 404 . 1 1 106 106 PHE H H 1 8.296 0.007 . 1 . . . . . 495 PHE H . 27843 1 405 . 1 1 106 106 PHE CA C 13 55.58 0.469 . 1 . . . . . 495 PHE CA . 27843 1 406 . 1 1 106 106 PHE CB C 13 39.339 0.586 . 1 . . . . . 495 PHE CB . 27843 1 407 . 1 1 106 106 PHE N N 15 116.536 0.156 . 1 . . . . . 495 PHE N . 27843 1 408 . 1 1 107 107 MET H H 1 6.8 0.007 . 1 . . . . . 496 MET H . 27843 1 409 . 1 1 107 107 MET CA C 13 56.156 0.469 . 1 . . . . . 496 MET CA . 27843 1 410 . 1 1 107 107 MET CB C 13 37.062 0.586 . 1 . . . . . 496 MET CB . 27843 1 411 . 1 1 107 107 MET N N 15 119.295 0.156 . 1 . . . . . 496 MET N . 27843 1 412 . 1 1 108 108 SER H H 1 8.314 0.007 . 1 . . . . . 497 SER H . 27843 1 413 . 1 1 108 108 SER CA C 13 57.566 0.469 . 1 . . . . . 497 SER CA . 27843 1 414 . 1 1 108 108 SER CB C 13 64.457 0.586 . 1 . . . . . 497 SER CB . 27843 1 415 . 1 1 108 108 SER N N 15 120.18 0.156 . 1 . . . . . 497 SER N . 27843 1 416 . 1 1 109 109 LEU H H 1 8.128 0.007 . 1 . . . . . 498 LEU H . 27843 1 417 . 1 1 109 109 LEU CA C 13 55.187 0.469 . 1 . . . . . 498 LEU CA . 27843 1 418 . 1 1 109 109 LEU CB C 13 43.098 0.586 . 1 . . . . . 498 LEU CB . 27843 1 419 . 1 1 109 109 LEU N N 15 118.812 0.156 . 1 . . . . . 498 LEU N . 27843 1 420 . 1 1 110 110 GLY H H 1 8.129 0.007 . 1 . . . . . 499 GLY H . 27843 1 421 . 1 1 110 110 GLY CA C 13 45.084 0.469 . 1 . . . . . 499 GLY CA . 27843 1 422 . 1 1 110 110 GLY N N 15 104.808 0.156 . 1 . . . . . 499 GLY N . 27843 1 423 . 1 1 111 111 ILE H H 1 9.43 0.007 . 1 . . . . . 500 ILE H . 27843 1 424 . 1 1 111 111 ILE CA C 13 64.705 0.469 . 1 . . . . . 500 ILE CA . 27843 1 425 . 1 1 111 111 ILE CB C 13 37.645 0.586 . 1 . . . . . 500 ILE CB . 27843 1 426 . 1 1 111 111 ILE N N 15 124.484 0.156 . 1 . . . . . 500 ILE N . 27843 1 427 . 1 1 112 112 SER H H 1 8.886 0.007 . 1 . . . . . 501 SER H . 27843 1 428 . 1 1 112 112 SER CA C 13 56.676 0.469 . 1 . . . . . 501 SER CA . 27843 1 429 . 1 1 112 112 SER CB C 13 69.19 0.586 . 1 . . . . . 501 SER CB . 27843 1 430 . 1 1 112 112 SER N N 15 121.483 0.156 . 1 . . . . . 501 SER N . 27843 1 431 . 1 1 113 113 ILE H H 1 8.494 0.007 . 1 . . . . . 502 ILE H . 27843 1 432 . 1 1 113 113 ILE CA C 13 61.227 0.469 . 1 . . . . . 502 ILE CA . 27843 1 433 . 1 1 113 113 ILE CB C 13 37.549 0.586 . 1 . . . . . 502 ILE CB . 27843 1 434 . 1 1 113 113 ILE N N 15 118.329 0.156 . 1 . . . . . 502 ILE N . 27843 1 435 . 1 1 114 114 MET H H 1 9.538 0.007 . 1 . . . . . 503 MET H . 27843 1 436 . 1 1 114 114 MET CA C 13 54.574 0.469 . 1 . . . . . 503 MET CA . 27843 1 437 . 1 1 114 114 MET N N 15 130.924 0.156 . 1 . . . . . 503 MET N . 27843 1 438 . 1 1 115 115 ILE H H 1 8.418 0.007 . 1 . . . . . 504 ILE H . 27843 1 439 . 1 1 115 115 ILE CA C 13 58.48 0.469 . 1 . . . . . 504 ILE CA . 27843 1 440 . 1 1 115 115 ILE N N 15 116.908 0.156 . 1 . . . . . 504 ILE N . 27843 1 441 . 1 1 116 116 LYS H H 1 8.636 0.007 . 1 . . . . . 505 LYS H . 27843 1 442 . 1 1 116 116 LYS CA C 13 55.468 0.469 . 1 . . . . . 505 LYS CA . 27843 1 443 . 1 1 116 116 LYS CB C 13 33.112 0.586 . 1 . . . . . 505 LYS CB . 27843 1 444 . 1 1 116 116 LYS N N 15 122.417 0.156 . 1 . . . . . 505 LYS N . 27843 1 445 . 1 1 117 117 LYS H H 1 8.738 0.007 . 1 . . . . . 506 LYS H . 27843 1 446 . 1 1 117 117 LYS CA C 13 60.015 0.469 . 1 . . . . . 506 LYS CA . 27843 1 447 . 1 1 117 117 LYS CB C 13 32.322 0.586 . 1 . . . . . 506 LYS CB . 27843 1 448 . 1 1 117 117 LYS N N 15 130.165 0.156 . 1 . . . . . 506 LYS N . 27843 1 449 . 1 1 118 118 GLY H H 1 8.779 0.007 . 1 . . . . . 507 GLY H . 27843 1 450 . 1 1 118 118 GLY CA C 13 44.719 0.469 . 1 . . . . . 507 GLY CA . 27843 1 451 . 1 1 118 118 GLY N N 15 112.797 0.156 . 1 . . . . . 507 GLY N . 27843 1 452 . 1 1 123 123 SER CA C 13 56.689 0.469 . 1 . . . . . 635 SER CA . 27843 1 453 . 1 1 123 123 SER CB C 13 66.66 0.586 . 1 . . . . . 635 SER CB . 27843 1 454 . 1 1 124 124 ALA H H 1 9.164 0.007 . 1 . . . . . 636 ALA H . 27843 1 455 . 1 1 124 124 ALA CA C 13 55.264 0.469 . 1 . . . . . 636 ALA CA . 27843 1 456 . 1 1 124 124 ALA CB C 13 17.673 0.586 . 1 . . . . . 636 ALA CB . 27843 1 457 . 1 1 124 124 ALA N N 15 123.093 0.156 . 1 . . . . . 636 ALA N . 27843 1 458 . 1 1 125 125 GLU H H 1 8.617 0.007 . 1 . . . . . 637 GLU H . 27843 1 459 . 1 1 125 125 GLU CA C 13 60.079 0.469 . 1 . . . . . 637 GLU CA . 27843 1 460 . 1 1 125 125 GLU CB C 13 28.573 0.586 . 1 . . . . . 637 GLU CB . 27843 1 461 . 1 1 125 125 GLU N N 15 117.579 0.156 . 1 . . . . . 637 GLU N . 27843 1 462 . 1 1 126 126 ASP H H 1 7.928 0.007 . 1 . . . . . 638 ASP H . 27843 1 463 . 1 1 126 126 ASP CA C 13 57.37 0.469 . 1 . . . . . 638 ASP CA . 27843 1 464 . 1 1 126 126 ASP CB C 13 40.737 0.586 . 1 . . . . . 638 ASP CB . 27843 1 465 . 1 1 126 126 ASP N N 15 119.287 0.156 . 1 . . . . . 638 ASP N . 27843 1 466 . 1 1 127 127 LEU CA C 13 57.597 0.469 . 1 . . . . . 639 LEU CA . 27843 1 467 . 1 1 127 127 LEU CB C 13 40.567 0.586 . 1 . . . . . 639 LEU CB . 27843 1 468 . 1 1 128 128 SER H H 1 8.061 0.007 . 1 . . . . . 640 SER H . 27843 1 469 . 1 1 128 128 SER CA C 13 61.118 0.469 . 1 . . . . . 640 SER CA . 27843 1 470 . 1 1 128 128 SER CB C 13 63.879 0.586 . 1 . . . . . 640 SER CB . 27843 1 471 . 1 1 128 128 SER N N 15 111.345 0.156 . 1 . . . . . 640 SER N . 27843 1 472 . 1 1 129 129 LYS H H 1 7.066 0.007 . 1 . . . . . 641 LYS H . 27843 1 473 . 1 1 129 129 LYS CA C 13 56.521 0.469 . 1 . . . . . 641 LYS CA . 27843 1 474 . 1 1 129 129 LYS CB C 13 33.436 0.586 . 1 . . . . . 641 LYS CB . 27843 1 475 . 1 1 129 129 LYS N N 15 120.082 0.156 . 1 . . . . . 641 LYS N . 27843 1 476 . 1 1 130 130 GLN H H 1 7.76 0.007 . 1 . . . . . 642 GLN H . 27843 1 477 . 1 1 130 130 GLN CA C 13 53.523 0.469 . 1 . . . . . 642 GLN CA . 27843 1 478 . 1 1 130 130 GLN CB C 13 31.214 0.586 . 1 . . . . . 642 GLN CB . 27843 1 479 . 1 1 130 130 GLN N N 15 116.053 0.156 . 1 . . . . . 642 GLN N . 27843 1 480 . 1 1 131 131 THR H H 1 8.601 0.007 . 1 . . . . . 643 THR H . 27843 1 481 . 1 1 131 131 THR CA C 13 61.175 0.469 . 1 . . . . . 643 THR CA . 27843 1 482 . 1 1 131 131 THR CB C 13 70.529 0.586 . 1 . . . . . 643 THR CB . 27843 1 483 . 1 1 131 131 THR N N 15 106.361 0.156 . 1 . . . . . 643 THR N . 27843 1 484 . 1 1 132 132 GLU H H 1 7.407 0.007 . 1 . . . . . 644 GLU H . 27843 1 485 . 1 1 132 132 GLU CA C 13 59.277 0.469 . 1 . . . . . 644 GLU CA . 27843 1 486 . 1 1 132 132 GLU CB C 13 30.52 0.586 . 1 . . . . . 644 GLU CB . 27843 1 487 . 1 1 132 132 GLU N N 15 124.817 0.156 . 1 . . . . . 644 GLU N . 27843 1 488 . 1 1 133 133 ILE H H 1 9.792 0.007 . 1 . . . . . 645 ILE H . 27843 1 489 . 1 1 133 133 ILE CA C 13 61.014 0.469 . 1 . . . . . 645 ILE CA . 27843 1 490 . 1 1 133 133 ILE CB C 13 38.097 0.586 . 1 . . . . . 645 ILE CB . 27843 1 491 . 1 1 133 133 ILE N N 15 121.841 0.156 . 1 . . . . . 645 ILE N . 27843 1 492 . 1 1 134 134 ALA H H 1 7.908 0.007 . 1 . . . . . 646 ALA H . 27843 1 493 . 1 1 134 134 ALA CA C 13 51.366 0.469 . 1 . . . . . 646 ALA CA . 27843 1 494 . 1 1 134 134 ALA CB C 13 21.055 0.586 . 1 . . . . . 646 ALA CB . 27843 1 495 . 1 1 134 134 ALA N N 15 130.025 0.156 . 1 . . . . . 646 ALA N . 27843 1 496 . 1 1 135 135 TYR H H 1 6.469 0.007 . 1 . . . . . 647 TYR H . 27843 1 497 . 1 1 135 135 TYR CA C 13 54.306 0.469 . 1 . . . . . 647 TYR CA . 27843 1 498 . 1 1 135 135 TYR CB C 13 39.527 0.586 . 1 . . . . . 647 TYR CB . 27843 1 499 . 1 1 135 135 TYR N N 15 111.686 0.156 . 1 . . . . . 647 TYR N . 27843 1 500 . 1 1 136 136 GLY H H 1 6.971 0.007 . 1 . . . . . 648 GLY H . 27843 1 501 . 1 1 136 136 GLY CA C 13 45.042 0.469 . 1 . . . . . 648 GLY CA . 27843 1 502 . 1 1 136 136 GLY N N 15 99.974 0.156 . 1 . . . . . 648 GLY N . 27843 1 503 . 1 1 137 137 THR H H 1 6.24 0.007 . 1 . . . . . 649 THR H . 27843 1 504 . 1 1 137 137 THR CA C 13 60.119 0.469 . 1 . . . . . 649 THR CA . 27843 1 505 . 1 1 137 137 THR CB C 13 72.662 0.586 . 1 . . . . . 649 THR CB . 27843 1 506 . 1 1 137 137 THR N N 15 105.156 0.156 . 1 . . . . . 649 THR N . 27843 1 507 . 1 1 138 138 LEU H H 1 8.815 0.007 . 1 . . . . . 650 LEU H . 27843 1 508 . 1 1 138 138 LEU CA C 13 56.671 0.469 . 1 . . . . . 650 LEU CA . 27843 1 509 . 1 1 138 138 LEU CB C 13 43.96 0.586 . 1 . . . . . 650 LEU CB . 27843 1 510 . 1 1 138 138 LEU N N 15 121.258 0.156 . 1 . . . . . 650 LEU N . 27843 1 511 . 1 1 139 139 ASP H H 1 8.77 0.007 . 1 . . . . . 651 ASP H . 27843 1 512 . 1 1 139 139 ASP CA C 13 55.439 0.469 . 1 . . . . . 651 ASP CA . 27843 1 513 . 1 1 139 139 ASP CB C 13 40.698 0.586 . 1 . . . . . 651 ASP CB . 27843 1 514 . 1 1 139 139 ASP N N 15 119.148 0.156 . 1 . . . . . 651 ASP N . 27843 1 515 . 1 1 140 140 SER H H 1 7.624 0.007 . 1 . . . . . 652 SER H . 27843 1 516 . 1 1 140 140 SER CA C 13 57.234 0.469 . 1 . . . . . 652 SER CA . 27843 1 517 . 1 1 140 140 SER CB C 13 65.043 0.586 . 1 . . . . . 652 SER CB . 27843 1 518 . 1 1 140 140 SER N N 15 112.564 0.156 . 1 . . . . . 652 SER N . 27843 1 519 . 1 1 141 141 GLY H H 1 8.491 0.007 . 1 . . . . . 653 GLY H . 27843 1 520 . 1 1 141 141 GLY CA C 13 44.72 0.469 . 1 . . . . . 653 GLY CA . 27843 1 521 . 1 1 141 141 GLY N N 15 110.164 0.156 . 1 . . . . . 653 GLY N . 27843 1 522 . 1 1 142 142 SER H H 1 8.473 0.007 . 1 . . . . . 654 SER H . 27843 1 523 . 1 1 142 142 SER CA C 13 62.667 0.469 . 1 . . . . . 654 SER CA . 27843 1 524 . 1 1 142 142 SER N N 15 115.564 0.156 . 1 . . . . . 654 SER N . 27843 1 525 . 1 1 143 143 THR H H 1 9.833 0.007 . 1 . . . . . 655 THR H . 27843 1 526 . 1 1 143 143 THR CA C 13 68.026 0.469 . 1 . . . . . 655 THR CA . 27843 1 527 . 1 1 143 143 THR CB C 13 65.715 0.586 . 1 . . . . . 655 THR CB . 27843 1 528 . 1 1 143 143 THR N N 15 126.786 0.156 . 1 . . . . . 655 THR N . 27843 1 529 . 1 1 144 144 LYS H H 1 9.022 0.007 . 1 . . . . . 656 LYS H . 27843 1 530 . 1 1 144 144 LYS CA C 13 61.12 0.469 . 1 . . . . . 656 LYS CA . 27843 1 531 . 1 1 144 144 LYS CB C 13 32.057 0.586 . 1 . . . . . 656 LYS CB . 27843 1 532 . 1 1 144 144 LYS N N 15 123.761 0.156 . 1 . . . . . 656 LYS N . 27843 1 533 . 1 1 145 145 GLU H H 1 7.648 0.007 . 1 . . . . . 657 GLU H . 27843 1 534 . 1 1 145 145 GLU CA C 13 58.458 0.469 . 1 . . . . . 657 GLU CA . 27843 1 535 . 1 1 145 145 GLU CB C 13 29.901 0.586 . 1 . . . . . 657 GLU CB . 27843 1 536 . 1 1 145 145 GLU N N 15 114.06 0.156 . 1 . . . . . 657 GLU N . 27843 1 537 . 1 1 146 146 PHE H H 1 7.888 0.007 . 1 . . . . . 658 PHE H . 27843 1 538 . 1 1 146 146 PHE CA C 13 61.069 0.469 . 1 . . . . . 658 PHE CA . 27843 1 539 . 1 1 146 146 PHE CB C 13 38.615 0.586 . 1 . . . . . 658 PHE CB . 27843 1 540 . 1 1 146 146 PHE N N 15 120.048 0.156 . 1 . . . . . 658 PHE N . 27843 1 541 . 1 1 147 147 PHE H H 1 7.356 0.007 . 1 . . . . . 659 PHE H . 27843 1 542 . 1 1 147 147 PHE CA C 13 63.524 0.469 . 1 . . . . . 659 PHE CA . 27843 1 543 . 1 1 147 147 PHE CB C 13 40.29 0.586 . 1 . . . . . 659 PHE CB . 27843 1 544 . 1 1 147 147 PHE N N 15 116.39 0.156 . 1 . . . . . 659 PHE N . 27843 1 545 . 1 1 148 148 ARG H H 1 7.489 0.007 . 1 . . . . . 660 ARG H . 27843 1 546 . 1 1 148 148 ARG CA C 13 58.012 0.469 . 1 . . . . . 660 ARG CA . 27843 1 547 . 1 1 148 148 ARG CB C 13 30.145 0.586 . 1 . . . . . 660 ARG CB . 27843 1 548 . 1 1 148 148 ARG N N 15 118.208 0.156 . 1 . . . . . 660 ARG N . 27843 1 549 . 1 1 149 149 ARG H H 1 7.104 0.007 . 1 . . . . . 661 ARG H . 27843 1 550 . 1 1 149 149 ARG CA C 13 55.016 0.469 . 1 . . . . . 661 ARG CA . 27843 1 551 . 1 1 149 149 ARG CB C 13 30.663 0.586 . 1 . . . . . 661 ARG CB . 27843 1 552 . 1 1 149 149 ARG N N 15 111.637 0.156 . 1 . . . . . 661 ARG N . 27843 1 553 . 1 1 150 150 SER H H 1 6.93 0.007 . 1 . . . . . 662 SER H . 27843 1 554 . 1 1 150 150 SER CA C 13 60.55 0.469 . 1 . . . . . 662 SER CA . 27843 1 555 . 1 1 150 150 SER CB C 13 63.361 0.586 . 1 . . . . . 662 SER CB . 27843 1 556 . 1 1 150 150 SER N N 15 114.409 0.156 . 1 . . . . . 662 SER N . 27843 1 557 . 1 1 151 151 LYS H H 1 8.85 0.007 . 1 . . . . . 663 LYS H . 27843 1 558 . 1 1 151 151 LYS CA C 13 55.063 0.469 . 1 . . . . . 663 LYS CA . 27843 1 559 . 1 1 151 151 LYS CB C 13 32.123 0.586 . 1 . . . . . 663 LYS CB . 27843 1 560 . 1 1 151 151 LYS N N 15 125.176 0.156 . 1 . . . . . 663 LYS N . 27843 1 561 . 1 1 152 152 ILE H H 1 8.131 0.007 . 1 . . . . . 664 ILE H . 27843 1 562 . 1 1 152 152 ILE CA C 13 60.752 0.469 . 1 . . . . . 664 ILE CA . 27843 1 563 . 1 1 152 152 ILE CB C 13 37.397 0.586 . 1 . . . . . 664 ILE CB . 27843 1 564 . 1 1 152 152 ILE N N 15 124.69 0.156 . 1 . . . . . 664 ILE N . 27843 1 565 . 1 1 153 153 ALA H H 1 8.709 0.007 . 1 . . . . . 665 ALA H . 27843 1 566 . 1 1 153 153 ALA CA C 13 56.712 0.469 . 1 . . . . . 665 ALA CA . 27843 1 567 . 1 1 153 153 ALA CB C 13 18.1 0.586 . 1 . . . . . 665 ALA CB . 27843 1 568 . 1 1 153 153 ALA N N 15 131.835 0.156 . 1 . . . . . 665 ALA N . 27843 1 569 . 1 1 154 154 VAL H H 1 8.099 0.007 . 1 . . . . . 666 VAL H . 27843 1 570 . 1 1 154 154 VAL CA C 13 66.223 0.469 . 1 . . . . . 666 VAL CA . 27843 1 571 . 1 1 154 154 VAL CB C 13 31.291 0.586 . 1 . . . . . 666 VAL CB . 27843 1 572 . 1 1 154 154 VAL N N 15 116.349 0.156 . 1 . . . . . 666 VAL N . 27843 1 573 . 1 1 155 155 PHE H H 1 6.267 0.007 . 1 . . . . . 667 PHE H . 27843 1 574 . 1 1 155 155 PHE CA C 13 57.882 0.469 . 1 . . . . . 667 PHE CA . 27843 1 575 . 1 1 155 155 PHE CB C 13 35.813 0.586 . 1 . . . . . 667 PHE CB . 27843 1 576 . 1 1 155 155 PHE N N 15 119.909 0.156 . 1 . . . . . 667 PHE N . 27843 1 577 . 1 1 156 156 ASP H H 1 8.83 0.007 . 1 . . . . . 668 ASP H . 27843 1 578 . 1 1 156 156 ASP CA C 13 56.908 0.469 . 1 . . . . . 668 ASP CA . 27843 1 579 . 1 1 156 156 ASP CB C 13 40.948 0.586 . 1 . . . . . 668 ASP CB . 27843 1 580 . 1 1 156 156 ASP N N 15 121.797 0.156 . 1 . . . . . 668 ASP N . 27843 1 581 . 1 1 157 157 LYS H H 1 8.515 0.007 . 1 . . . . . 669 LYS H . 27843 1 582 . 1 1 157 157 LYS CA C 13 60.035 0.469 . 1 . . . . . 669 LYS CA . 27843 1 583 . 1 1 157 157 LYS CB C 13 32.154 0.586 . 1 . . . . . 669 LYS CB . 27843 1 584 . 1 1 157 157 LYS N N 15 122.618 0.156 . 1 . . . . . 669 LYS N . 27843 1 585 . 1 1 158 158 MET H H 1 8.154 0.007 . 1 . . . . . 670 MET H . 27843 1 586 . 1 1 158 158 MET CA C 13 59.009 0.469 . 1 . . . . . 670 MET CA . 27843 1 587 . 1 1 158 158 MET CB C 13 34.568 0.586 . 1 . . . . . 670 MET CB . 27843 1 588 . 1 1 158 158 MET N N 15 118.911 0.156 . 1 . . . . . 670 MET N . 27843 1 589 . 1 1 159 159 TRP H H 1 9.288 0.007 . 1 . . . . . 671 TRP H . 27843 1 590 . 1 1 159 159 TRP HE1 H 1 10.243 0.007 . 1 . . . . . 671 TRP HE1 . 27843 1 591 . 1 1 159 159 TRP CA C 13 59.809 0.469 . 1 . . . . . 671 TRP CA . 27843 1 592 . 1 1 159 159 TRP CB C 13 30.648 0.586 . 1 . . . . . 671 TRP CB . 27843 1 593 . 1 1 159 159 TRP N N 15 121.802 0.156 . 1 . . . . . 671 TRP N . 27843 1 594 . 1 1 159 159 TRP NE1 N 15 127.861 0.156 . 1 . . . . . 671 TRP NE1 . 27843 1 595 . 1 1 160 160 THR H H 1 8.697 0.007 . 1 . . . . . 672 THR H . 27843 1 596 . 1 1 160 160 THR CA C 13 67.127 0.469 . 1 . . . . . 672 THR CA . 27843 1 597 . 1 1 160 160 THR CB C 13 68.648 0.586 . 1 . . . . . 672 THR CB . 27843 1 598 . 1 1 160 160 THR N N 15 113.964 0.156 . 1 . . . . . 672 THR N . 27843 1 599 . 1 1 161 161 TYR H H 1 7.753 0.007 . 1 . . . . . 673 TYR H . 27843 1 600 . 1 1 161 161 TYR CA C 13 60.904 0.469 . 1 . . . . . 673 TYR CA . 27843 1 601 . 1 1 161 161 TYR CB C 13 37.491 0.586 . 1 . . . . . 673 TYR CB . 27843 1 602 . 1 1 161 161 TYR N N 15 121.623 0.156 . 1 . . . . . 673 TYR N . 27843 1 603 . 1 1 162 162 MET H H 1 8.601 0.007 . 1 . . . . . 674 MET H . 27843 1 604 . 1 1 162 162 MET CA C 13 59.793 0.469 . 1 . . . . . 674 MET CA . 27843 1 605 . 1 1 162 162 MET CB C 13 34.301 0.586 . 1 . . . . . 674 MET CB . 27843 1 606 . 1 1 162 162 MET N N 15 119.997 0.156 . 1 . . . . . 674 MET N . 27843 1 607 . 1 1 163 163 ARG H H 1 8.266 0.007 . 1 . . . . . 675 ARG H . 27843 1 608 . 1 1 163 163 ARG CA C 13 58.021 0.469 . 1 . . . . . 675 ARG CA . 27843 1 609 . 1 1 163 163 ARG CB C 13 28.619 0.586 . 1 . . . . . 675 ARG CB . 27843 1 610 . 1 1 163 163 ARG N N 15 113.636 0.156 . 1 . . . . . 675 ARG N . 27843 1 611 . 1 1 164 164 SER H H 1 6.777 0.007 . 1 . . . . . 676 SER H . 27843 1 612 . 1 1 164 164 SER CA C 13 57.935 0.469 . 1 . . . . . 676 SER CA . 27843 1 613 . 1 1 164 164 SER CB C 13 64.918 0.586 . 1 . . . . . 676 SER CB . 27843 1 614 . 1 1 164 164 SER N N 15 111.434 0.156 . 1 . . . . . 676 SER N . 27843 1 615 . 1 1 165 165 ALA H H 1 6.88 0.007 . 1 . . . . . 677 ALA H . 27843 1 616 . 1 1 165 165 ALA CA C 13 53.753 0.469 . 1 . . . . . 677 ALA CA . 27843 1 617 . 1 1 165 165 ALA CB C 13 18.736 0.586 . 1 . . . . . 677 ALA CB . 27843 1 618 . 1 1 165 165 ALA N N 15 126.472 0.156 . 1 . . . . . 677 ALA N . 27843 1 619 . 1 1 166 166 GLU H H 1 8.114 0.007 . 1 . . . . . 678 GLU H . 27843 1 620 . 1 1 166 166 GLU CA C 13 53.4 0.469 . 1 . . . . . 678 GLU CA . 27843 1 621 . 1 1 166 166 GLU CB C 13 32.197 0.586 . 1 . . . . . 678 GLU CB . 27843 1 622 . 1 1 166 166 GLU N N 15 121.53 0.156 . 1 . . . . . 678 GLU N . 27843 1 623 . 1 1 167 167 PRO CA C 13 62.745 0.469 . 1 . . . . . 679 PRO CA . 27843 1 624 . 1 1 167 167 PRO CB C 13 34.576 0.586 . 1 . . . . . 679 PRO CB . 27843 1 625 . 1 1 168 168 SER H H 1 8.472 0.007 . 1 . . . . . 680 SER H . 27843 1 626 . 1 1 168 168 SER CA C 13 58.149 0.469 . 1 . . . . . 680 SER CA . 27843 1 627 . 1 1 168 168 SER CB C 13 63.943 0.586 . 1 . . . . . 680 SER CB . 27843 1 628 . 1 1 168 168 SER N N 15 111.786 0.156 . 1 . . . . . 680 SER N . 27843 1 629 . 1 1 169 169 VAL H H 1 8.057 0.007 . 1 . . . . . 681 VAL H . 27843 1 630 . 1 1 169 169 VAL CA C 13 61.994 0.469 . 1 . . . . . 681 VAL CA . 27843 1 631 . 1 1 169 169 VAL CB C 13 31.727 0.586 . 1 . . . . . 681 VAL CB . 27843 1 632 . 1 1 169 169 VAL N N 15 120.184 0.156 . 1 . . . . . 681 VAL N . 27843 1 633 . 1 1 170 170 PHE H H 1 7.911 0.007 . 1 . . . . . 682 PHE H . 27843 1 634 . 1 1 170 170 PHE CA C 13 57.926 0.469 . 1 . . . . . 682 PHE CA . 27843 1 635 . 1 1 170 170 PHE CB C 13 40.504 0.586 . 1 . . . . . 682 PHE CB . 27843 1 636 . 1 1 170 170 PHE N N 15 121.208 0.156 . 1 . . . . . 682 PHE N . 27843 1 637 . 1 1 171 171 VAL H H 1 8.047 0.007 . 1 . . . . . 683 VAL H . 27843 1 638 . 1 1 171 171 VAL CA C 13 59.039 0.469 . 1 . . . . . 683 VAL CA . 27843 1 639 . 1 1 171 171 VAL CB C 13 35.222 0.586 . 1 . . . . . 683 VAL CB . 27843 1 640 . 1 1 171 171 VAL N N 15 111.734 0.156 . 1 . . . . . 683 VAL N . 27843 1 641 . 1 1 172 172 ARG H H 1 8.862 0.007 . 1 . . . . . 684 ARG H . 27843 1 642 . 1 1 172 172 ARG CA C 13 58.079 0.469 . 1 . . . . . 684 ARG CA . 27843 1 643 . 1 1 172 172 ARG CB C 13 32.05 0.586 . 1 . . . . . 684 ARG CB . 27843 1 644 . 1 1 172 172 ARG N N 15 118.356 0.156 . 1 . . . . . 684 ARG N . 27843 1 645 . 1 1 173 173 THR H H 1 7.124 0.007 . 1 . . . . . 685 THR H . 27843 1 646 . 1 1 173 173 THR CA C 13 59.004 0.469 . 1 . . . . . 685 THR CA . 27843 1 647 . 1 1 173 173 THR CB C 13 73.558 0.586 . 1 . . . . . 685 THR CB . 27843 1 648 . 1 1 173 173 THR N N 15 105.705 0.156 . 1 . . . . . 685 THR N . 27843 1 649 . 1 1 174 174 THR H H 1 9.417 0.007 . 1 . . . . . 686 THR H . 27843 1 650 . 1 1 174 174 THR CA C 13 66.421 0.469 . 1 . . . . . 686 THR CA . 27843 1 651 . 1 1 174 174 THR CB C 13 68.665 0.586 . 1 . . . . . 686 THR CB . 27843 1 652 . 1 1 174 174 THR N N 15 120.784 0.156 . 1 . . . . . 686 THR N . 27843 1 653 . 1 1 175 175 ALA H H 1 8.623 0.007 . 1 . . . . . 687 ALA H . 27843 1 654 . 1 1 175 175 ALA CA C 13 55.285 0.469 . 1 . . . . . 687 ALA CA . 27843 1 655 . 1 1 175 175 ALA CB C 13 18.07 0.586 . 1 . . . . . 687 ALA CB . 27843 1 656 . 1 1 175 175 ALA N N 15 121.424 0.156 . 1 . . . . . 687 ALA N . 27843 1 657 . 1 1 176 176 GLU H H 1 8.116 0.007 . 1 . . . . . 688 GLU H . 27843 1 658 . 1 1 176 176 GLU CA C 13 59.277 0.469 . 1 . . . . . 688 GLU CA . 27843 1 659 . 1 1 176 176 GLU CB C 13 30.501 0.586 . 1 . . . . . 688 GLU CB . 27843 1 660 . 1 1 176 176 GLU N N 15 119.954 0.156 . 1 . . . . . 688 GLU N . 27843 1 661 . 1 1 177 177 GLY H H 1 7.874 0.007 . 1 . . . . . 689 GLY H . 27843 1 662 . 1 1 177 177 GLY CA C 13 47.74 0.469 . 1 . . . . . 689 GLY CA . 27843 1 663 . 1 1 177 177 GLY N N 15 108.509 0.156 . 1 . . . . . 689 GLY N . 27843 1 664 . 1 1 178 178 VAL H H 1 8.295 0.007 . 1 . . . . . 690 VAL H . 27843 1 665 . 1 1 178 178 VAL CA C 13 66.336 0.469 . 1 . . . . . 690 VAL CA . 27843 1 666 . 1 1 178 178 VAL CB C 13 31.876 0.586 . 1 . . . . . 690 VAL CB . 27843 1 667 . 1 1 178 178 VAL N N 15 120.904 0.156 . 1 . . . . . 690 VAL N . 27843 1 668 . 1 1 179 179 ALA H H 1 8.176 0.007 . 1 . . . . . 691 ALA H . 27843 1 669 . 1 1 179 179 ALA CA C 13 54.99 0.469 . 1 . . . . . 691 ALA CA . 27843 1 670 . 1 1 179 179 ALA CB C 13 17.803 0.586 . 1 . . . . . 691 ALA CB . 27843 1 671 . 1 1 179 179 ALA N N 15 120.865 0.156 . 1 . . . . . 691 ALA N . 27843 1 672 . 1 1 180 180 ARG H H 1 7.924 0.007 . 1 . . . . . 692 ARG H . 27843 1 673 . 1 1 180 180 ARG CA C 13 59.925 0.469 . 1 . . . . . 692 ARG CA . 27843 1 674 . 1 1 180 180 ARG CB C 13 29.426 0.586 . 1 . . . . . 692 ARG CB . 27843 1 675 . 1 1 180 180 ARG N N 15 119.161 0.156 . 1 . . . . . 692 ARG N . 27843 1 676 . 1 1 181 181 VAL H H 1 8.221 0.007 . 1 . . . . . 693 VAL H . 27843 1 677 . 1 1 181 181 VAL CA C 13 66.86 0.469 . 1 . . . . . 693 VAL CA . 27843 1 678 . 1 1 181 181 VAL N N 15 122.149 0.156 . 1 . . . . . 693 VAL N . 27843 1 679 . 1 1 182 182 ARG H H 1 8.336 0.007 . 1 . . . . . 694 ARG H . 27843 1 680 . 1 1 182 182 ARG CA C 13 61 0.469 . 1 . . . . . 694 ARG CA . 27843 1 681 . 1 1 182 182 ARG CB C 13 30.308 0.586 . 1 . . . . . 694 ARG CB . 27843 1 682 . 1 1 182 182 ARG N N 15 117.709 0.156 . 1 . . . . . 694 ARG N . 27843 1 683 . 1 1 183 183 LYS H H 1 8.619 0.007 . 1 . . . . . 695 LYS H . 27843 1 684 . 1 1 183 183 LYS CA C 13 57.775 0.469 . 1 . . . . . 695 LYS CA . 27843 1 685 . 1 1 183 183 LYS CB C 13 32.822 0.586 . 1 . . . . . 695 LYS CB . 27843 1 686 . 1 1 183 183 LYS N N 15 118.047 0.156 . 1 . . . . . 695 LYS N . 27843 1 687 . 1 1 184 184 SER H H 1 7.476 0.007 . 1 . . . . . 696 SER H . 27843 1 688 . 1 1 184 184 SER CA C 13 59.893 0.469 . 1 . . . . . 696 SER CA . 27843 1 689 . 1 1 184 184 SER CB C 13 63.981 0.586 . 1 . . . . . 696 SER CB . 27843 1 690 . 1 1 184 184 SER N N 15 112.1 0.156 . 1 . . . . . 696 SER N . 27843 1 691 . 1 1 185 185 LYS H H 1 8.616 0.007 . 1 . . . . . 697 LYS H . 27843 1 692 . 1 1 185 185 LYS CA C 13 57.911 0.469 . 1 . . . . . 697 LYS CA . 27843 1 693 . 1 1 185 185 LYS CB C 13 29.965 0.586 . 1 . . . . . 697 LYS CB . 27843 1 694 . 1 1 185 185 LYS N N 15 119.014 0.156 . 1 . . . . . 697 LYS N . 27843 1 695 . 1 1 186 186 GLY H H 1 8.263 0.007 . 1 . . . . . 698 GLY H . 27843 1 696 . 1 1 186 186 GLY CA C 13 45.574 0.469 . 1 . . . . . 698 GLY CA . 27843 1 697 . 1 1 186 186 GLY N N 15 104.279 0.156 . 1 . . . . . 698 GLY N . 27843 1 698 . 1 1 187 187 LYS H H 1 7.411 0.007 . 1 . . . . . 699 LYS H . 27843 1 699 . 1 1 187 187 LYS CA C 13 55.634 0.469 . 1 . . . . . 699 LYS CA . 27843 1 700 . 1 1 187 187 LYS CB C 13 31.136 0.586 . 1 . . . . . 699 LYS CB . 27843 1 701 . 1 1 187 187 LYS N N 15 115.47 0.156 . 1 . . . . . 699 LYS N . 27843 1 702 . 1 1 188 188 TYR H H 1 7.647 0.007 . 1 . . . . . 700 TYR H . 27843 1 703 . 1 1 188 188 TYR CA C 13 57.724 0.469 . 1 . . . . . 700 TYR CA . 27843 1 704 . 1 1 188 188 TYR CB C 13 42.29 0.586 . 1 . . . . . 700 TYR CB . 27843 1 705 . 1 1 188 188 TYR N N 15 121.498 0.156 . 1 . . . . . 700 TYR N . 27843 1 706 . 1 1 189 189 ALA H H 1 8.653 0.007 . 1 . . . . . 701 ALA H . 27843 1 707 . 1 1 189 189 ALA CA C 13 50.126 0.469 . 1 . . . . . 701 ALA CA . 27843 1 708 . 1 1 189 189 ALA CB C 13 21.343 0.586 . 1 . . . . . 701 ALA CB . 27843 1 709 . 1 1 189 189 ALA N N 15 133.093 0.156 . 1 . . . . . 701 ALA N . 27843 1 710 . 1 1 190 190 TYR H H 1 8.159 0.007 . 1 . . . . . 702 TYR H . 27843 1 711 . 1 1 190 190 TYR CA C 13 53.153 0.469 . 1 . . . . . 702 TYR CA . 27843 1 712 . 1 1 190 190 TYR CB C 13 42.711 0.586 . 1 . . . . . 702 TYR CB . 27843 1 713 . 1 1 190 190 TYR N N 15 120.361 0.156 . 1 . . . . . 702 TYR N . 27843 1 714 . 1 1 191 191 LEU H H 1 8.514 0.007 . 1 . . . . . 703 LEU H . 27843 1 715 . 1 1 191 191 LEU CA C 13 53.531 0.469 . 1 . . . . . 703 LEU CA . 27843 1 716 . 1 1 191 191 LEU CB C 13 41.731 0.586 . 1 . . . . . 703 LEU CB . 27843 1 717 . 1 1 191 191 LEU N N 15 129.548 0.156 . 1 . . . . . 703 LEU N . 27843 1 718 . 1 1 192 192 LEU H H 1 8.505 0.007 . 1 . . . . . 704 LEU H . 27843 1 719 . 1 1 192 192 LEU CA C 13 54.238 0.469 . 1 . . . . . 704 LEU CA . 27843 1 720 . 1 1 192 192 LEU CB C 13 42.335 0.586 . 1 . . . . . 704 LEU CB . 27843 1 721 . 1 1 192 192 LEU N N 15 121.804 0.156 . 1 . . . . . 704 LEU N . 27843 1 722 . 1 1 193 193 GLU H H 1 10.092 0.007 . 1 . . . . . 705 GLU H . 27843 1 723 . 1 1 193 193 GLU CA C 13 58.93 0.469 . 1 . . . . . 705 GLU CA . 27843 1 724 . 1 1 193 193 GLU CB C 13 28.619 0.586 . 1 . . . . . 705 GLU CB . 27843 1 725 . 1 1 193 193 GLU N N 15 125.233 0.156 . 1 . . . . . 705 GLU N . 27843 1 726 . 1 1 194 194 SER H H 1 9.568 0.007 . 1 . . . . . 706 SER H . 27843 1 727 . 1 1 194 194 SER CA C 13 62.62 0.469 . 1 . . . . . 706 SER CA . 27843 1 728 . 1 1 194 194 SER CB C 13 61.832 0.586 . 1 . . . . . 706 SER CB . 27843 1 729 . 1 1 194 194 SER N N 15 120.054 0.156 . 1 . . . . . 706 SER N . 27843 1 730 . 1 1 195 195 THR H H 1 7.443 0.007 . 1 . . . . . 707 THR H . 27843 1 731 . 1 1 195 195 THR CA C 13 63.01 0.469 . 1 . . . . . 707 THR CA . 27843 1 732 . 1 1 195 195 THR CB C 13 67.036 0.586 . 1 . . . . . 707 THR CB . 27843 1 733 . 1 1 195 195 THR N N 15 111.313 0.156 . 1 . . . . . 707 THR N . 27843 1 734 . 1 1 196 196 MET H H 1 7.376 0.007 . 1 . . . . . 708 MET H . 27843 1 735 . 1 1 196 196 MET CA C 13 59.618 0.469 . 1 . . . . . 708 MET CA . 27843 1 736 . 1 1 196 196 MET CB C 13 32.703 0.586 . 1 . . . . . 708 MET CB . 27843 1 737 . 1 1 196 196 MET N N 15 122.464 0.156 . 1 . . . . . 708 MET N . 27843 1 738 . 1 1 197 197 ASN H H 1 7.895 0.007 . 1 . . . . . 709 ASN H . 27843 1 739 . 1 1 197 197 ASN CA C 13 55.934 0.469 . 1 . . . . . 709 ASN CA . 27843 1 740 . 1 1 197 197 ASN CB C 13 39.935 0.586 . 1 . . . . . 709 ASN CB . 27843 1 741 . 1 1 197 197 ASN N N 15 119.62 0.156 . 1 . . . . . 709 ASN N . 27843 1 742 . 1 1 198 198 GLU H H 1 9.064 0.007 . 1 . . . . . 710 GLU H . 27843 1 743 . 1 1 198 198 GLU CA C 13 58.877 0.469 . 1 . . . . . 710 GLU CA . 27843 1 744 . 1 1 198 198 GLU CB C 13 30.629 0.586 . 1 . . . . . 710 GLU CB . 27843 1 745 . 1 1 198 198 GLU N N 15 115.702 0.156 . 1 . . . . . 710 GLU N . 27843 1 746 . 1 1 199 199 TYR H H 1 7.515 0.007 . 1 . . . . . 711 TYR H . 27843 1 747 . 1 1 199 199 TYR CA C 13 61.8 0.469 . 1 . . . . . 711 TYR CA . 27843 1 748 . 1 1 199 199 TYR CB C 13 37.77 0.586 . 1 . . . . . 711 TYR CB . 27843 1 749 . 1 1 199 199 TYR N N 15 118.251 0.156 . 1 . . . . . 711 TYR N . 27843 1 750 . 1 1 200 200 ILE H H 1 8.034 0.007 . 1 . . . . . 712 ILE H . 27843 1 751 . 1 1 200 200 ILE CA C 13 62.402 0.469 . 1 . . . . . 712 ILE CA . 27843 1 752 . 1 1 200 200 ILE CB C 13 36.554 0.586 . 1 . . . . . 712 ILE CB . 27843 1 753 . 1 1 200 200 ILE N N 15 119.647 0.156 . 1 . . . . . 712 ILE N . 27843 1 754 . 1 1 201 201 GLU H H 1 7.99 0.007 . 1 . . . . . 713 GLU H . 27843 1 755 . 1 1 201 201 GLU CA C 13 58.398 0.469 . 1 . . . . . 713 GLU CA . 27843 1 756 . 1 1 201 201 GLU CB C 13 29.76 0.586 . 1 . . . . . 713 GLU CB . 27843 1 757 . 1 1 201 201 GLU N N 15 118.719 0.156 . 1 . . . . . 713 GLU N . 27843 1 758 . 1 1 202 202 GLN H H 1 7.07 0.007 . 1 . . . . . 714 GLN H . 27843 1 759 . 1 1 202 202 GLN CA C 13 54.136 0.469 . 1 . . . . . 714 GLN CA . 27843 1 760 . 1 1 202 202 GLN CB C 13 28.338 0.586 . 1 . . . . . 714 GLN CB . 27843 1 761 . 1 1 202 202 GLN N N 15 112.103 0.156 . 1 . . . . . 714 GLN N . 27843 1 762 . 1 1 203 203 ARG H H 1 7.635 0.007 . 1 . . . . . 715 ARG H . 27843 1 763 . 1 1 203 203 ARG CA C 13 53.121 0.469 . 1 . . . . . 715 ARG CA . 27843 1 764 . 1 1 203 203 ARG CB C 13 32.246 0.586 . 1 . . . . . 715 ARG CB . 27843 1 765 . 1 1 203 203 ARG N N 15 119.578 0.156 . 1 . . . . . 715 ARG N . 27843 1 766 . 1 1 204 204 LYS H H 1 9.205 0.007 . 1 . . . . . 716 LYS H . 27843 1 767 . 1 1 204 204 LYS CA C 13 56.319 0.469 . 1 . . . . . 716 LYS CA . 27843 1 768 . 1 1 204 204 LYS CB C 13 31.602 0.586 . 1 . . . . . 716 LYS CB . 27843 1 769 . 1 1 204 204 LYS N N 15 123.632 0.156 . 1 . . . . . 716 LYS N . 27843 1 770 . 1 1 205 205 PRO CA C 13 63.577 0.469 . 1 . . . . . 717 PRO CA . 27843 1 771 . 1 1 205 205 PRO CB C 13 33.004 0.586 . 1 . . . . . 717 PRO CB . 27843 1 772 . 1 1 206 206 CYS H H 1 9.6 0.007 . 1 . . . . . 718 CYS H . 27843 1 773 . 1 1 206 206 CYS CA C 13 56.177 0.469 . 1 . . . . . 718 CYS CA . 27843 1 774 . 1 1 206 206 CYS CB C 13 37.08 0.586 . 1 . . . . . 718 CYS CB . 27843 1 775 . 1 1 206 206 CYS N N 15 121.316 0.156 . 1 . . . . . 718 CYS N . 27843 1 776 . 1 1 207 207 ASP H H 1 8.776 0.007 . 1 . . . . . 719 ASP H . 27843 1 777 . 1 1 207 207 ASP CA C 13 53.249 0.469 . 1 . . . . . 719 ASP CA . 27843 1 778 . 1 1 207 207 ASP CB C 13 41.32 0.586 . 1 . . . . . 719 ASP CB . 27843 1 779 . 1 1 207 207 ASP N N 15 116.716 0.156 . 1 . . . . . 719 ASP N . 27843 1 780 . 1 1 208 208 THR H H 1 7.824 0.007 . 1 . . . . . 720 THR H . 27843 1 781 . 1 1 208 208 THR CA C 13 60.124 0.469 . 1 . . . . . 720 THR CA . 27843 1 782 . 1 1 208 208 THR CB C 13 72.287 0.586 . 1 . . . . . 720 THR CB . 27843 1 783 . 1 1 208 208 THR N N 15 110.931 0.156 . 1 . . . . . 720 THR N . 27843 1 784 . 1 1 209 209 MET H H 1 8.901 0.007 . 1 . . . . . 721 MET H . 27843 1 785 . 1 1 209 209 MET CA C 13 54.779 0.469 . 1 . . . . . 721 MET CA . 27843 1 786 . 1 1 209 209 MET CB C 13 36.955 0.586 . 1 . . . . . 721 MET CB . 27843 1 787 . 1 1 209 209 MET N N 15 115.427 0.156 . 1 . . . . . 721 MET N . 27843 1 788 . 1 1 210 210 LYS H H 1 8.099 0.007 . 1 . . . . . 722 LYS H . 27843 1 789 . 1 1 210 210 LYS CA C 13 54.857 0.469 . 1 . . . . . 722 LYS CA . 27843 1 790 . 1 1 210 210 LYS CB C 13 33.269 0.586 . 1 . . . . . 722 LYS CB . 27843 1 791 . 1 1 210 210 LYS N N 15 123.965 0.156 . 1 . . . . . 722 LYS N . 27843 1 792 . 1 1 211 211 VAL H H 1 8.046 0.007 . 1 . . . . . 723 VAL H . 27843 1 793 . 1 1 211 211 VAL CA C 13 60.154 0.469 . 1 . . . . . 723 VAL CA . 27843 1 794 . 1 1 211 211 VAL CB C 13 34.722 0.586 . 1 . . . . . 723 VAL CB . 27843 1 795 . 1 1 211 211 VAL N N 15 123.179 0.156 . 1 . . . . . 723 VAL N . 27843 1 796 . 1 1 212 212 GLY H H 1 8.619 0.007 . 1 . . . . . 724 GLY H . 27843 1 797 . 1 1 212 212 GLY CA C 13 45.232 0.469 . 1 . . . . . 724 GLY CA . 27843 1 798 . 1 1 212 212 GLY N N 15 112.879 0.156 . 1 . . . . . 724 GLY N . 27843 1 799 . 1 1 213 213 GLY H H 1 8.136 0.007 . 1 . . . . . 725 GLY H . 27843 1 800 . 1 1 213 213 GLY CA C 13 44.172 0.469 . 1 . . . . . 725 GLY CA . 27843 1 801 . 1 1 213 213 GLY N N 15 107.064 0.156 . 1 . . . . . 725 GLY N . 27843 1 802 . 1 1 214 214 ASN H H 1 8.59 0.007 . 1 . . . . . 726 ASN H . 27843 1 803 . 1 1 214 214 ASN CA C 13 52.154 0.469 . 1 . . . . . 726 ASN CA . 27843 1 804 . 1 1 214 214 ASN CB C 13 38.083 0.586 . 1 . . . . . 726 ASN CB . 27843 1 805 . 1 1 214 214 ASN N N 15 120.528 0.156 . 1 . . . . . 726 ASN N . 27843 1 806 . 1 1 215 215 LEU H H 1 9.274 0.007 . 1 . . . . . 727 LEU H . 27843 1 807 . 1 1 215 215 LEU CA C 13 56.919 0.469 . 1 . . . . . 727 LEU CA . 27843 1 808 . 1 1 215 215 LEU CB C 13 41.4 0.586 . 1 . . . . . 727 LEU CB . 27843 1 809 . 1 1 215 215 LEU N N 15 121.701 0.156 . 1 . . . . . 727 LEU N . 27843 1 810 . 1 1 216 216 ASP H H 1 7.398 0.007 . 1 . . . . . 728 ASP H . 27843 1 811 . 1 1 216 216 ASP CA C 13 52.086 0.469 . 1 . . . . . 728 ASP CA . 27843 1 812 . 1 1 216 216 ASP CB C 13 40.656 0.586 . 1 . . . . . 728 ASP CB . 27843 1 813 . 1 1 216 216 ASP N N 15 116.705 0.156 . 1 . . . . . 728 ASP N . 27843 1 814 . 1 1 217 217 SER H H 1 7.757 0.007 . 1 . . . . . 729 SER H . 27843 1 815 . 1 1 217 217 SER CA C 13 57.511 0.469 . 1 . . . . . 729 SER CA . 27843 1 816 . 1 1 217 217 SER CB C 13 64.111 0.586 . 1 . . . . . 729 SER CB . 27843 1 817 . 1 1 217 217 SER N N 15 110.35 0.156 . 1 . . . . . 729 SER N . 27843 1 818 . 1 1 218 218 LYS H H 1 9.051 0.007 . 1 . . . . . 730 LYS H . 27843 1 819 . 1 1 218 218 LYS CA C 13 55.271 0.469 . 1 . . . . . 730 LYS CA . 27843 1 820 . 1 1 218 218 LYS CB C 13 32.761 0.586 . 1 . . . . . 730 LYS CB . 27843 1 821 . 1 1 218 218 LYS N N 15 124.924 0.156 . 1 . . . . . 730 LYS N . 27843 1 822 . 1 1 219 219 GLY H H 1 7.257 0.007 . 1 . . . . . 731 GLY H . 27843 1 823 . 1 1 219 219 GLY CA C 13 45.386 0.469 . 1 . . . . . 731 GLY CA . 27843 1 824 . 1 1 219 219 GLY N N 15 105.57 0.156 . 1 . . . . . 731 GLY N . 27843 1 825 . 1 1 220 220 TYR H H 1 7.243 0.007 . 1 . . . . . 732 TYR H . 27843 1 826 . 1 1 220 220 TYR CA C 13 53.494 0.469 . 1 . . . . . 732 TYR CA . 27843 1 827 . 1 1 220 220 TYR CB C 13 40.281 0.586 . 1 . . . . . 732 TYR CB . 27843 1 828 . 1 1 220 220 TYR N N 15 116.979 0.156 . 1 . . . . . 732 TYR N . 27843 1 829 . 1 1 221 221 GLY H H 1 7.367 0.007 . 1 . . . . . 733 GLY H . 27843 1 830 . 1 1 221 221 GLY CA C 13 43.868 0.469 . 1 . . . . . 733 GLY CA . 27843 1 831 . 1 1 221 221 GLY N N 15 103.79 0.156 . 1 . . . . . 733 GLY N . 27843 1 832 . 1 1 222 222 ILE H H 1 8.921 0.007 . 1 . . . . . 734 ILE H . 27843 1 833 . 1 1 222 222 ILE CA C 13 61.968 0.469 . 1 . . . . . 734 ILE CA . 27843 1 834 . 1 1 222 222 ILE CB C 13 37.037 0.586 . 1 . . . . . 734 ILE CB . 27843 1 835 . 1 1 222 222 ILE N N 15 121.135 0.156 . 1 . . . . . 734 ILE N . 27843 1 836 . 1 1 223 223 ALA H H 1 8.182 0.007 . 1 . . . . . 735 ALA H . 27843 1 837 . 1 1 223 223 ALA CA C 13 49.98 0.469 . 1 . . . . . 735 ALA CA . 27843 1 838 . 1 1 223 223 ALA CB C 13 23.443 0.586 . 1 . . . . . 735 ALA CB . 27843 1 839 . 1 1 223 223 ALA N N 15 131.641 0.156 . 1 . . . . . 735 ALA N . 27843 1 840 . 1 1 224 224 THR H H 1 8.709 0.007 . 1 . . . . . 736 THR H . 27843 1 841 . 1 1 224 224 THR CA C 13 57.609 0.469 . 1 . . . . . 736 THR CA . 27843 1 842 . 1 1 224 224 THR CB C 13 68.964 0.586 . 1 . . . . . 736 THR CB . 27843 1 843 . 1 1 224 224 THR N N 15 111.132 0.156 . 1 . . . . . 736 THR N . 27843 1 844 . 1 1 225 225 PRO CA C 13 61.892 0.469 . 1 . . . . . 737 PRO CA . 27843 1 845 . 1 1 225 225 PRO CB C 13 31.612 0.586 . 1 . . . . . 737 PRO CB . 27843 1 846 . 1 1 226 226 LYS H H 1 9.358 0.007 . 1 . . . . . 738 LYS H . 27843 1 847 . 1 1 226 226 LYS CA C 13 57.392 0.469 . 1 . . . . . 738 LYS CA . 27843 1 848 . 1 1 226 226 LYS CB C 13 31.199 0.586 . 1 . . . . . 738 LYS CB . 27843 1 849 . 1 1 226 226 LYS N N 15 124.153 0.156 . 1 . . . . . 738 LYS N . 27843 1 850 . 1 1 227 227 GLY H H 1 9.311 0.007 . 1 . . . . . 739 GLY H . 27843 1 851 . 1 1 227 227 GLY CA C 13 45.128 0.469 . 1 . . . . . 739 GLY CA . 27843 1 852 . 1 1 227 227 GLY N N 15 111.385 0.156 . 1 . . . . . 739 GLY N . 27843 1 853 . 1 1 228 228 SER H H 1 7.247 0.007 . 1 . . . . . 740 SER H . 27843 1 854 . 1 1 228 228 SER CA C 13 58.434 0.469 . 1 . . . . . 740 SER CA . 27843 1 855 . 1 1 228 228 SER CB C 13 64.349 0.586 . 1 . . . . . 740 SER CB . 27843 1 856 . 1 1 228 228 SER N N 15 111.953 0.156 . 1 . . . . . 740 SER N . 27843 1 857 . 1 1 229 229 SER H H 1 9.395 0.007 . 1 . . . . . 741 SER H . 27843 1 858 . 1 1 229 229 SER CA C 13 60.549 0.469 . 1 . . . . . 741 SER CA . 27843 1 859 . 1 1 229 229 SER CB C 13 62.81 0.586 . 1 . . . . . 741 SER CB . 27843 1 860 . 1 1 229 229 SER N N 15 126.659 0.156 . 1 . . . . . 741 SER N . 27843 1 861 . 1 1 230 230 LEU H H 1 8.712 0.007 . 1 . . . . . 742 LEU H . 27843 1 862 . 1 1 230 230 LEU CA C 13 55.087 0.469 . 1 . . . . . 742 LEU CA . 27843 1 863 . 1 1 230 230 LEU CB C 13 42.737 0.586 . 1 . . . . . 742 LEU CB . 27843 1 864 . 1 1 230 230 LEU N N 15 120.634 0.156 . 1 . . . . . 742 LEU N . 27843 1 865 . 1 1 231 231 ARG H H 1 6.908 0.007 . 1 . . . . . 743 ARG H . 27843 1 866 . 1 1 231 231 ARG CA C 13 61.631 0.469 . 1 . . . . . 743 ARG CA . 27843 1 867 . 1 1 231 231 ARG CB C 13 30.749 0.586 . 1 . . . . . 743 ARG CB . 27843 1 868 . 1 1 231 231 ARG N N 15 119.829 0.156 . 1 . . . . . 743 ARG N . 27843 1 869 . 1 1 232 232 THR H H 1 9.15 0.007 . 1 . . . . . 744 THR H . 27843 1 870 . 1 1 232 232 THR CA C 13 68.547 0.469 . 1 . . . . . 744 THR CA . 27843 1 871 . 1 1 232 232 THR CB C 13 66.72 0.586 . 1 . . . . . 744 THR CB . 27843 1 872 . 1 1 232 232 THR N N 15 116.137 0.156 . 1 . . . . . 744 THR N . 27843 1 873 . 1 1 233 233 PRO CA C 13 66.696 0.469 . 1 . . . . . 745 PRO CA . 27843 1 874 . 1 1 233 233 PRO CB C 13 31.124 0.586 . 1 . . . . . 745 PRO CB . 27843 1 875 . 1 1 234 234 VAL H H 1 8.186 0.007 . 1 . . . . . 746 VAL H . 27843 1 876 . 1 1 234 234 VAL CA C 13 66.8 0.469 . 1 . . . . . 746 VAL CA . 27843 1 877 . 1 1 234 234 VAL CB C 13 31.175 0.586 . 1 . . . . . 746 VAL CB . 27843 1 878 . 1 1 234 234 VAL N N 15 115.864 0.156 . 1 . . . . . 746 VAL N . 27843 1 879 . 1 1 235 235 ASN H H 1 7.84 0.007 . 1 . . . . . 747 ASN H . 27843 1 880 . 1 1 235 235 ASN CA C 13 57.645 0.469 . 1 . . . . . 747 ASN CA . 27843 1 881 . 1 1 235 235 ASN CB C 13 39.15 0.586 . 1 . . . . . 747 ASN CB . 27843 1 882 . 1 1 235 235 ASN N N 15 120.081 0.156 . 1 . . . . . 747 ASN N . 27843 1 883 . 1 1 236 236 LEU H H 1 8.369 0.007 . 1 . . . . . 748 LEU H . 27843 1 884 . 1 1 236 236 LEU CA C 13 57.766 0.469 . 1 . . . . . 748 LEU CA . 27843 1 885 . 1 1 236 236 LEU CB C 13 41.216 0.586 . 1 . . . . . 748 LEU CB . 27843 1 886 . 1 1 236 236 LEU N N 15 116.79 0.156 . 1 . . . . . 748 LEU N . 27843 1 887 . 1 1 237 237 ALA H H 1 8.057 0.007 . 1 . . . . . 749 ALA H . 27843 1 888 . 1 1 237 237 ALA CA C 13 55.243 0.469 . 1 . . . . . 749 ALA CA . 27843 1 889 . 1 1 237 237 ALA CB C 13 19.043 0.586 . 1 . . . . . 749 ALA CB . 27843 1 890 . 1 1 237 237 ALA N N 15 121.437 0.156 . 1 . . . . . 749 ALA N . 27843 1 891 . 1 1 238 238 VAL H H 1 8.264 0.007 . 1 . . . . . 750 VAL H . 27843 1 892 . 1 1 238 238 VAL CA C 13 68.538 0.469 . 1 . . . . . 750 VAL CA . 27843 1 893 . 1 1 238 238 VAL CB C 13 31.394 0.586 . 1 . . . . . 750 VAL CB . 27843 1 894 . 1 1 238 238 VAL N N 15 118.652 0.156 . 1 . . . . . 750 VAL N . 27843 1 895 . 1 1 239 239 LEU H H 1 8.083 0.007 . 1 . . . . . 751 LEU H . 27843 1 896 . 1 1 239 239 LEU CA C 13 58.605 0.469 . 1 . . . . . 751 LEU CA . 27843 1 897 . 1 1 239 239 LEU CB C 13 41.582 0.586 . 1 . . . . . 751 LEU CB . 27843 1 898 . 1 1 239 239 LEU N N 15 119.57 0.156 . 1 . . . . . 751 LEU N . 27843 1 899 . 1 1 240 240 LYS H H 1 8.098 0.007 . 1 . . . . . 752 LYS H . 27843 1 900 . 1 1 240 240 LYS CA C 13 58.66 0.469 . 1 . . . . . 752 LYS CA . 27843 1 901 . 1 1 240 240 LYS CB C 13 31.279 0.586 . 1 . . . . . 752 LYS CB . 27843 1 902 . 1 1 240 240 LYS N N 15 120.57 0.156 . 1 . . . . . 752 LYS N . 27843 1 903 . 1 1 241 241 LEU H H 1 8.601 0.007 . 1 . . . . . 753 LEU H . 27843 1 904 . 1 1 241 241 LEU CA C 13 57.907 0.469 . 1 . . . . . 753 LEU CA . 27843 1 905 . 1 1 241 241 LEU CB C 13 41.684 0.586 . 1 . . . . . 753 LEU CB . 27843 1 906 . 1 1 241 241 LEU N N 15 118.246 0.156 . 1 . . . . . 753 LEU N . 27843 1 907 . 1 1 242 242 SER H H 1 8.501 0.007 . 1 . . . . . 754 SER H . 27843 1 908 . 1 1 242 242 SER CA C 13 61 0.469 . 1 . . . . . 754 SER CA . 27843 1 909 . 1 1 242 242 SER CB C 13 63.069 0.586 . 1 . . . . . 754 SER CB . 27843 1 910 . 1 1 242 242 SER N N 15 114.172 0.156 . 1 . . . . . 754 SER N . 27843 1 911 . 1 1 243 243 GLU H H 1 8.373 0.007 . 1 . . . . . 755 GLU H . 27843 1 912 . 1 1 243 243 GLU CA C 13 59.239 0.469 . 1 . . . . . 755 GLU CA . 27843 1 913 . 1 1 243 243 GLU CB C 13 29.489 0.586 . 1 . . . . . 755 GLU CB . 27843 1 914 . 1 1 243 243 GLU N N 15 122.886 0.156 . 1 . . . . . 755 GLU N . 27843 1 915 . 1 1 244 244 GLN H H 1 8.24 0.007 . 1 . . . . . 756 GLN H . 27843 1 916 . 1 1 244 244 GLN CA C 13 56.35 0.469 . 1 . . . . . 756 GLN CA . 27843 1 917 . 1 1 244 244 GLN CB C 13 29.751 0.586 . 1 . . . . . 756 GLN CB . 27843 1 918 . 1 1 244 244 GLN N N 15 114.517 0.156 . 1 . . . . . 756 GLN N . 27843 1 919 . 1 1 245 245 GLY H H 1 7.828 0.007 . 1 . . . . . 757 GLY H . 27843 1 920 . 1 1 245 245 GLY CA C 13 45.914 0.469 . 1 . . . . . 757 GLY CA . 27843 1 921 . 1 1 245 245 GLY N N 15 106.941 0.156 . 1 . . . . . 757 GLY N . 27843 1 922 . 1 1 246 246 VAL H H 1 8.024 0.007 . 1 . . . . . 758 VAL H . 27843 1 923 . 1 1 246 246 VAL CA C 13 65.765 0.469 . 1 . . . . . 758 VAL CA . 27843 1 924 . 1 1 246 246 VAL CB C 13 32.4 0.586 . 1 . . . . . 758 VAL CB . 27843 1 925 . 1 1 246 246 VAL N N 15 121.025 0.156 . 1 . . . . . 758 VAL N . 27843 1 926 . 1 1 247 247 LEU H H 1 7.143 0.007 . 1 . . . . . 759 LEU H . 27843 1 927 . 1 1 247 247 LEU CA C 13 58.386 0.469 . 1 . . . . . 759 LEU CA . 27843 1 928 . 1 1 247 247 LEU CB C 13 38.819 0.586 . 1 . . . . . 759 LEU CB . 27843 1 929 . 1 1 247 247 LEU N N 15 115.843 0.156 . 1 . . . . . 759 LEU N . 27843 1 930 . 1 1 248 248 ASP H H 1 7.826 0.007 . 1 . . . . . 760 ASP H . 27843 1 931 . 1 1 248 248 ASP CA C 13 57.599 0.469 . 1 . . . . . 760 ASP CA . 27843 1 932 . 1 1 248 248 ASP CB C 13 40.394 0.586 . 1 . . . . . 760 ASP CB . 27843 1 933 . 1 1 248 248 ASP N N 15 120.739 0.156 . 1 . . . . . 760 ASP N . 27843 1 934 . 1 1 249 249 LYS H H 1 7.779 0.007 . 1 . . . . . 761 LYS H . 27843 1 935 . 1 1 249 249 LYS CA C 13 60.02 0.469 . 1 . . . . . 761 LYS CA . 27843 1 936 . 1 1 249 249 LYS CB C 13 32.386 0.586 . 1 . . . . . 761 LYS CB . 27843 1 937 . 1 1 249 249 LYS N N 15 120.7 0.156 . 1 . . . . . 761 LYS N . 27843 1 938 . 1 1 250 250 LEU H H 1 8.671 0.007 . 1 . . . . . 762 LEU H . 27843 1 939 . 1 1 250 250 LEU CA C 13 58.096 0.469 . 1 . . . . . 762 LEU CA . 27843 1 940 . 1 1 250 250 LEU CB C 13 43.119 0.586 . 1 . . . . . 762 LEU CB . 27843 1 941 . 1 1 250 250 LEU N N 15 119.965 0.156 . 1 . . . . . 762 LEU N . 27843 1 942 . 1 1 251 251 LYS H H 1 8.284 0.007 . 1 . . . . . 763 LYS H . 27843 1 943 . 1 1 251 251 LYS CA C 13 59.735 0.469 . 1 . . . . . 763 LYS CA . 27843 1 944 . 1 1 251 251 LYS CB C 13 31.272 0.586 . 1 . . . . . 763 LYS CB . 27843 1 945 . 1 1 251 251 LYS N N 15 121.457 0.156 . 1 . . . . . 763 LYS N . 27843 1 946 . 1 1 252 252 ASN H H 1 8.238 0.007 . 1 . . . . . 764 ASN H . 27843 1 947 . 1 1 252 252 ASN CA C 13 57.762 0.469 . 1 . . . . . 764 ASN CA . 27843 1 948 . 1 1 252 252 ASN N N 15 117.88 0.156 . 1 . . . . . 764 ASN N . 27843 1 949 . 1 1 253 253 LYS CA C 13 59.429 0.469 . 1 . . . . . 765 LYS CA . 27843 1 950 . 1 1 253 253 LYS CB C 13 33.429 0.586 . 1 . . . . . 765 LYS CB . 27843 1 951 . 1 1 254 254 TRP H H 1 7.639 0.007 . 1 . . . . . 766 TRP H . 27843 1 952 . 1 1 254 254 TRP HE1 H 1 10.945 0.007 . 1 . . . . . 766 TRP HE1 . 27843 1 953 . 1 1 254 254 TRP CA C 13 59.361 0.469 . 1 . . . . . 766 TRP CA . 27843 1 954 . 1 1 254 254 TRP CB C 13 30.73 0.586 . 1 . . . . . 766 TRP CB . 27843 1 955 . 1 1 254 254 TRP N N 15 114.559 0.156 . 1 . . . . . 766 TRP N . 27843 1 956 . 1 1 254 254 TRP NE1 N 15 130.412 0.156 . 1 . . . . . 766 TRP NE1 . 27843 1 957 . 1 1 255 255 TRP H H 1 9.215 0.007 . 1 . . . . . 767 TRP H . 27843 1 958 . 1 1 255 255 TRP HE1 H 1 10.469 0.007 . 1 . . . . . 767 TRP HE1 . 27843 1 959 . 1 1 255 255 TRP CA C 13 62.074 0.469 . 1 . . . . . 767 TRP CA . 27843 1 960 . 1 1 255 255 TRP CB C 13 31.492 0.586 . 1 . . . . . 767 TRP CB . 27843 1 961 . 1 1 255 255 TRP N N 15 120.275 0.156 . 1 . . . . . 767 TRP N . 27843 1 962 . 1 1 255 255 TRP NE1 N 15 127.408 0.156 . 1 . . . . . 767 TRP NE1 . 27843 1 963 . 1 1 256 256 TYR H H 1 7.362 0.007 . 1 . . . . . 768 TYR H . 27843 1 964 . 1 1 256 256 TYR CA C 13 59.522 0.469 . 1 . . . . . 768 TYR CA . 27843 1 965 . 1 1 256 256 TYR CB C 13 39.966 0.586 . 1 . . . . . 768 TYR CB . 27843 1 966 . 1 1 256 256 TYR N N 15 114.843 0.156 . 1 . . . . . 768 TYR N . 27843 1 967 . 1 1 257 257 ASP H H 1 9.158 0.007 . 1 . . . . . 769 ASP H . 27843 1 968 . 1 1 257 257 ASP CA C 13 57.678 0.469 . 1 . . . . . 769 ASP CA . 27843 1 969 . 1 1 257 257 ASP CB C 13 40.008 0.586 . 1 . . . . . 769 ASP CB . 27843 1 970 . 1 1 257 257 ASP N N 15 124.108 0.156 . 1 . . . . . 769 ASP N . 27843 1 971 . 1 1 258 258 LYS H H 1 7.635 0.007 . 1 . . . . . 770 LYS H . 27843 1 972 . 1 1 258 258 LYS CA C 13 54.966 0.469 . 1 . . . . . 770 LYS CA . 27843 1 973 . 1 1 258 258 LYS CB C 13 31.779 0.586 . 1 . . . . . 770 LYS CB . 27843 1 974 . 1 1 258 258 LYS N N 15 116.321 0.156 . 1 . . . . . 770 LYS N . 27843 1 975 . 1 1 259 259 GLY H H 1 7.654 0.007 . 1 . . . . . 771 GLY H . 27843 1 976 . 1 1 259 259 GLY CA C 13 46.313 0.469 . 1 . . . . . 771 GLY CA . 27843 1 977 . 1 1 259 259 GLY N N 15 107.57 0.156 . 1 . . . . . 771 GLY N . 27843 1 978 . 1 1 260 260 GLU H H 1 8.822 0.007 . 1 . . . . . 772 GLU H . 27843 1 979 . 1 1 260 260 GLU CA C 13 56.001 0.469 . 1 . . . . . 772 GLU CA . 27843 1 980 . 1 1 260 260 GLU CB C 13 32.377 0.586 . 1 . . . . . 772 GLU CB . 27843 1 981 . 1 1 260 260 GLU N N 15 118.902 0.156 . 1 . . . . . 772 GLU N . 27843 1 982 . 1 1 261 261 CYS H H 1 8.379 0.007 . 1 . . . . . 773 CYS H . 27843 1 983 . 1 1 261 261 CYS CA C 13 53.936 0.469 . 1 . . . . . 773 CYS CA . 27843 1 984 . 1 1 261 261 CYS CB C 13 40.666 0.586 . 1 . . . . . 773 CYS CB . 27843 1 985 . 1 1 261 261 CYS N N 15 117.653 0.156 . 1 . . . . . 773 CYS N . 27843 1 986 . 1 1 262 262 GLY H H 1 8.525 0.007 . 1 . . . . . 774 GLY H . 27843 1 987 . 1 1 262 262 GLY CA C 13 45.388 0.469 . 1 . . . . . 774 GLY CA . 27843 1 988 . 1 1 262 262 GLY N N 15 111.334 0.156 . 1 . . . . . 774 GLY N . 27843 1 989 . 1 1 263 263 ALA H H 1 7.976 0.007 . 1 . . . . . 775 ALA H . 27843 1 990 . 1 1 263 263 ALA CA C 13 53.686 0.469 . 1 . . . . . 775 ALA CA . 27843 1 991 . 1 1 263 263 ALA CB C 13 20.064 0.586 . 1 . . . . . 775 ALA CB . 27843 1 992 . 1 1 263 263 ALA N N 15 129.175 0.156 . 1 . . . . . 775 ALA N . 27843 1 stop_ save_