data_27747 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27747 _Entry.Title ; Assignment of the ARC4 domain of human Tankyrase ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-01-07 _Entry.Accession_date 2019-01-07 _Entry.Last_release_date 2019-01-07 _Entry.Original_release_date 2019-01-07 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details Assignment _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 Mark Pfuhl . . . . 27747 2 Sebastian Guettler . . . . 27747 3 Mariola Zaleska . . . . 27747 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Institute of Cancer Research' . 27747 2 . "King's College London" . 27747 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27747 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 174 27747 '1H chemical shifts' 186 27747 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 1 . . 2019-04-12 . original BMRB . 27747 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27747 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30847846 _Citation.Full_citation . _Citation.Title ; Assignment of the ARC4 domain of human Tankyrase ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 13 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1874-270X _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 255 _Citation.Page_last 260 _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 Mariola Zaleska M. . . . 27747 1 2 Katie Pollock K. . . . 27747 1 3 Ian Collins I. . . . 27747 1 4 Sebastian Guettler S. . . . 27747 1 5 Mark Pfuhl M. . . . 27747 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'ADP ribosylation' 27747 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27747 _Assembly.ID 1 _Assembly.Name 'ARC4 domain of human Tankyrase' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 17830 _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 'ARC4 domain of human Tankyrase' 1 $ARC4 A . yes native no no . 'peptide binding' . 27747 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ARC4 _Entity.Sf_category entity _Entity.Sf_framecode ARC4 _Entity.Entry_ID 27747 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ARC4 _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 ; GAMGNSEADRQLLEAAKAGD VETVKKLCTVQSVNCRDIEG RQSTPLHFAAGYNRVSVVEY LLQHGADVHAKDKGGLVPLH NACSYGHYEVAELLVKHGAV VNVADLWKFTPLHEAAAKGK YEICKLLLQHGADPTKKNRD GNTPLDLVKDGDTDIQDLLR GDAAL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'first residue is 485' _Entity.Polymer_author_seq_details 'the first three residues are a cloning artifact' _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 165 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'ankyrin repeat cluster' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 17830 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'ADP ribosylation' 27747 1 'protein-protein interaction' 27747 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 1 485 GLY . 27747 1 2 486 ALA . 27747 1 3 487 MET . 27747 1 4 488 GLY . 27747 1 5 489 ASN . 27747 1 6 490 SER . 27747 1 7 491 GLU . 27747 1 8 492 ALA . 27747 1 9 493 ASP . 27747 1 10 494 ARG . 27747 1 11 495 GLN . 27747 1 12 496 LEU . 27747 1 13 497 LEU . 27747 1 14 498 GLU . 27747 1 15 499 ALA . 27747 1 16 500 ALA . 27747 1 17 501 LYS . 27747 1 18 502 ALA . 27747 1 19 503 GLY . 27747 1 20 504 ASP . 27747 1 21 505 VAL . 27747 1 22 506 GLU . 27747 1 23 507 THR . 27747 1 24 508 VAL . 27747 1 25 509 LYS . 27747 1 26 510 LYS . 27747 1 27 511 LEU . 27747 1 28 512 CYS . 27747 1 29 513 THR . 27747 1 30 514 VAL . 27747 1 31 515 GLN . 27747 1 32 516 SER . 27747 1 33 517 VAL . 27747 1 34 518 ASN . 27747 1 35 519 CYS . 27747 1 36 520 ARG . 27747 1 37 521 ASP . 27747 1 38 522 ILE . 27747 1 39 523 GLU . 27747 1 40 524 GLY . 27747 1 41 525 ARG . 27747 1 42 526 GLN . 27747 1 43 527 SER . 27747 1 44 528 THR . 27747 1 45 529 PRO . 27747 1 46 530 LEU . 27747 1 47 531 HIS . 27747 1 48 532 PHE . 27747 1 49 533 ALA . 27747 1 50 534 ALA . 27747 1 51 535 GLY . 27747 1 52 536 TYR . 27747 1 53 537 ASN . 27747 1 54 538 ARG . 27747 1 55 539 VAL . 27747 1 56 540 SER . 27747 1 57 541 VAL . 27747 1 58 542 VAL . 27747 1 59 543 GLU . 27747 1 60 544 TYR . 27747 1 61 545 LEU . 27747 1 62 546 LEU . 27747 1 63 547 GLN . 27747 1 64 548 HIS . 27747 1 65 549 GLY . 27747 1 66 550 ALA . 27747 1 67 551 ASP . 27747 1 68 552 VAL . 27747 1 69 553 HIS . 27747 1 70 554 ALA . 27747 1 71 555 LYS . 27747 1 72 556 ASP . 27747 1 73 557 LYS . 27747 1 74 558 GLY . 27747 1 75 559 GLY . 27747 1 76 560 LEU . 27747 1 77 561 VAL . 27747 1 78 562 PRO . 27747 1 79 563 LEU . 27747 1 80 564 HIS . 27747 1 81 565 ASN . 27747 1 82 566 ALA . 27747 1 83 567 CYS . 27747 1 84 568 SER . 27747 1 85 569 TYR . 27747 1 86 570 GLY . 27747 1 87 571 HIS . 27747 1 88 572 TYR . 27747 1 89 573 GLU . 27747 1 90 574 VAL . 27747 1 91 575 ALA . 27747 1 92 576 GLU . 27747 1 93 577 LEU . 27747 1 94 578 LEU . 27747 1 95 579 VAL . 27747 1 96 580 LYS . 27747 1 97 581 HIS . 27747 1 98 582 GLY . 27747 1 99 583 ALA . 27747 1 100 584 VAL . 27747 1 101 585 VAL . 27747 1 102 586 ASN . 27747 1 103 587 VAL . 27747 1 104 588 ALA . 27747 1 105 589 ASP . 27747 1 106 590 LEU . 27747 1 107 591 TRP . 27747 1 108 592 LYS . 27747 1 109 593 PHE . 27747 1 110 594 THR . 27747 1 111 595 PRO . 27747 1 112 596 LEU . 27747 1 113 597 HIS . 27747 1 114 598 GLU . 27747 1 115 599 ALA . 27747 1 116 600 ALA . 27747 1 117 601 ALA . 27747 1 118 602 LYS . 27747 1 119 603 GLY . 27747 1 120 604 LYS . 27747 1 121 605 TYR . 27747 1 122 606 GLU . 27747 1 123 607 ILE . 27747 1 124 608 CYS . 27747 1 125 609 LYS . 27747 1 126 610 LEU . 27747 1 127 611 LEU . 27747 1 128 612 LEU . 27747 1 129 613 GLN . 27747 1 130 614 HIS . 27747 1 131 615 GLY . 27747 1 132 616 ALA . 27747 1 133 617 ASP . 27747 1 134 618 PRO . 27747 1 135 619 THR . 27747 1 136 620 LYS . 27747 1 137 621 LYS . 27747 1 138 622 ASN . 27747 1 139 623 ARG . 27747 1 140 624 ASP . 27747 1 141 625 GLY . 27747 1 142 626 ASN . 27747 1 143 627 THR . 27747 1 144 628 PRO . 27747 1 145 629 LEU . 27747 1 146 630 ASP . 27747 1 147 631 LEU . 27747 1 148 632 VAL . 27747 1 149 633 LYS . 27747 1 150 634 ASP . 27747 1 151 635 GLY . 27747 1 152 636 ASP . 27747 1 153 637 THR . 27747 1 154 638 ASP . 27747 1 155 639 ILE . 27747 1 156 640 GLN . 27747 1 157 641 ASP . 27747 1 158 642 LEU . 27747 1 159 643 LEU . 27747 1 160 644 ARG . 27747 1 161 645 GLY . 27747 1 162 646 ASP . 27747 1 163 647 ALA . 27747 1 164 648 ALA . 27747 1 165 649 LEU . 27747 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 27747 1 . ALA 2 2 27747 1 . MET 3 3 27747 1 . GLY 4 4 27747 1 . ASN 5 5 27747 1 . SER 6 6 27747 1 . GLU 7 7 27747 1 . ALA 8 8 27747 1 . ASP 9 9 27747 1 . ARG 10 10 27747 1 . GLN 11 11 27747 1 . LEU 12 12 27747 1 . LEU 13 13 27747 1 . GLU 14 14 27747 1 . ALA 15 15 27747 1 . ALA 16 16 27747 1 . LYS 17 17 27747 1 . ALA 18 18 27747 1 . GLY 19 19 27747 1 . ASP 20 20 27747 1 . VAL 21 21 27747 1 . GLU 22 22 27747 1 . THR 23 23 27747 1 . VAL 24 24 27747 1 . LYS 25 25 27747 1 . LYS 26 26 27747 1 . LEU 27 27 27747 1 . CYS 28 28 27747 1 . THR 29 29 27747 1 . VAL 30 30 27747 1 . GLN 31 31 27747 1 . SER 32 32 27747 1 . VAL 33 33 27747 1 . ASN 34 34 27747 1 . CYS 35 35 27747 1 . ARG 36 36 27747 1 . ASP 37 37 27747 1 . ILE 38 38 27747 1 . GLU 39 39 27747 1 . GLY 40 40 27747 1 . ARG 41 41 27747 1 . GLN 42 42 27747 1 . SER 43 43 27747 1 . THR 44 44 27747 1 . PRO 45 45 27747 1 . LEU 46 46 27747 1 . HIS 47 47 27747 1 . PHE 48 48 27747 1 . ALA 49 49 27747 1 . ALA 50 50 27747 1 . GLY 51 51 27747 1 . TYR 52 52 27747 1 . ASN 53 53 27747 1 . ARG 54 54 27747 1 . VAL 55 55 27747 1 . SER 56 56 27747 1 . VAL 57 57 27747 1 . VAL 58 58 27747 1 . GLU 59 59 27747 1 . TYR 60 60 27747 1 . LEU 61 61 27747 1 . LEU 62 62 27747 1 . GLN 63 63 27747 1 . HIS 64 64 27747 1 . GLY 65 65 27747 1 . ALA 66 66 27747 1 . ASP 67 67 27747 1 . VAL 68 68 27747 1 . HIS 69 69 27747 1 . ALA 70 70 27747 1 . LYS 71 71 27747 1 . ASP 72 72 27747 1 . LYS 73 73 27747 1 . GLY 74 74 27747 1 . GLY 75 75 27747 1 . LEU 76 76 27747 1 . VAL 77 77 27747 1 . PRO 78 78 27747 1 . LEU 79 79 27747 1 . HIS 80 80 27747 1 . ASN 81 81 27747 1 . ALA 82 82 27747 1 . CYS 83 83 27747 1 . SER 84 84 27747 1 . TYR 85 85 27747 1 . GLY 86 86 27747 1 . HIS 87 87 27747 1 . TYR 88 88 27747 1 . GLU 89 89 27747 1 . VAL 90 90 27747 1 . ALA 91 91 27747 1 . GLU 92 92 27747 1 . LEU 93 93 27747 1 . LEU 94 94 27747 1 . VAL 95 95 27747 1 . LYS 96 96 27747 1 . HIS 97 97 27747 1 . GLY 98 98 27747 1 . ALA 99 99 27747 1 . VAL 100 100 27747 1 . VAL 101 101 27747 1 . ASN 102 102 27747 1 . VAL 103 103 27747 1 . ALA 104 104 27747 1 . ASP 105 105 27747 1 . LEU 106 106 27747 1 . TRP 107 107 27747 1 . LYS 108 108 27747 1 . PHE 109 109 27747 1 . THR 110 110 27747 1 . PRO 111 111 27747 1 . LEU 112 112 27747 1 . HIS 113 113 27747 1 . GLU 114 114 27747 1 . ALA 115 115 27747 1 . ALA 116 116 27747 1 . ALA 117 117 27747 1 . LYS 118 118 27747 1 . GLY 119 119 27747 1 . LYS 120 120 27747 1 . TYR 121 121 27747 1 . GLU 122 122 27747 1 . ILE 123 123 27747 1 . CYS 124 124 27747 1 . LYS 125 125 27747 1 . LEU 126 126 27747 1 . LEU 127 127 27747 1 . LEU 128 128 27747 1 . GLN 129 129 27747 1 . HIS 130 130 27747 1 . GLY 131 131 27747 1 . ALA 132 132 27747 1 . ASP 133 133 27747 1 . PRO 134 134 27747 1 . THR 135 135 27747 1 . LYS 136 136 27747 1 . LYS 137 137 27747 1 . ASN 138 138 27747 1 . ARG 139 139 27747 1 . ASP 140 140 27747 1 . GLY 141 141 27747 1 . ASN 142 142 27747 1 . THR 143 143 27747 1 . PRO 144 144 27747 1 . LEU 145 145 27747 1 . ASP 146 146 27747 1 . LEU 147 147 27747 1 . VAL 148 148 27747 1 . LYS 149 149 27747 1 . ASP 150 150 27747 1 . GLY 151 151 27747 1 . ASP 152 152 27747 1 . THR 153 153 27747 1 . ASP 154 154 27747 1 . ILE 155 155 27747 1 . GLN 156 156 27747 1 . ASP 157 157 27747 1 . LEU 158 158 27747 1 . LEU 159 159 27747 1 . ARG 160 160 27747 1 . GLY 161 161 27747 1 . ASP 162 162 27747 1 . ALA 163 163 27747 1 . ALA 164 164 27747 1 . LEU 165 165 27747 1 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 27747 _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 $ARC4 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . TNKS2 . 27747 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 27747 _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 $ARC4 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 . . . . . pETM30 . . . 27747 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27747 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 ARC4 '[U-98% 15N]' . . 1 $ARC4 . . 1 . . mM . . . . 27747 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 27747 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 27747 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 27747 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 ARC4 '[U-95% 13C; U-95% 15N]' . . 1 $ARC4 . . 1 . . mM . . . . 27747 2 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 27747 2 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 27747 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 27747 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.05 . M 27747 1 pH 7.0 . pH 27747 1 pressure 1 . atm 27747 1 temperature 293 . K 27747 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27747 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.5 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27747 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27747 1 processing 27747 1 stop_ save_ save_CCPnmr _Software.Sf_category software _Software.Sf_framecode CCPnmr _Software.Entry_ID 27747 _Software.ID 2 _Software.Type . _Software.Name CCPnmr _Software.Version 2.4 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 27747 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27747 2 'data analysis' 27747 2 'peak picking' 27747 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Avance700 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Avance700 _NMR_spectrometer.Entry_ID 27747 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_Avance800 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Avance800 _NMR_spectrometer.Entry_ID 27747 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27747 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 Avance700 Bruker Avance . 700 . . . 27747 1 2 Avance800 Bruker Avance . 800 . . . 27747 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 27747 _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 $Avance700 . . . . . . . . . . . . . . . . 27747 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $Avance800 . . . . . . . . . . . . . . . . 27747 1 3 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $Avance700 . . . . . . . . . . . . . . . . 27747 1 4 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $Avance700 . . . . . . . . . . . . . . . . 27747 1 5 '3D HN(CA)CO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $Avance700 . . . . . . . . . . . . . . . . 27747 1 6 '3D (H)C(CCO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $Avance700 . . . . . . . . . . . . . . . . 27747 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $Avance800 . . . . . . . . . . . . . . . . 27747 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 27747 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27747 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27747 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27747 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 27747 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27747 1 3 '3D HNCACB' . . . 27747 1 4 '3D HNCO' . . . 27747 1 6 '3D (H)C(CCO)NH' . . . 27747 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 MET H H 1 8.483 0.007 . 1 . . . . . 487 MET H . 27747 1 2 . 1 1 3 3 MET N N 15 120.917 0.107 . 1 . . . . . 487 MET N . 27747 1 3 . 1 1 4 4 GLY H H 1 8.312 0.005 . 1 . . . . . 488 GLY H . 27747 1 4 . 1 1 4 4 GLY N N 15 109.700 0.018 . 1 . . . . . 488 GLY N . 27747 1 5 . 1 1 5 5 ASN H H 1 8.650 0.003 . 1 . . . . . 489 ASN H . 27747 1 6 . 1 1 5 5 ASN HD21 H 1 7.770 0.000 . 1 . . . . . 489 ASN HD21 . 27747 1 7 . 1 1 5 5 ASN N N 15 119.857 0.014 . 1 . . . . . 489 ASN N . 27747 1 8 . 1 1 5 5 ASN ND2 N 15 112.103 0.000 . 1 . . . . . 489 ASN ND2 . 27747 1 9 . 1 1 6 6 SER H H 1 8.857 0.003 . 1 . . . . . 490 SER H . 27747 1 10 . 1 1 6 6 SER N N 15 118.229 0.008 . 1 . . . . . 490 SER N . 27747 1 11 . 1 1 7 7 GLU H H 1 8.664 0.002 . 1 . . . . . 491 GLU H . 27747 1 12 . 1 1 7 7 GLU N N 15 123.664 0.011 . 1 . . . . . 491 GLU N . 27747 1 13 . 1 1 8 8 ALA H H 1 8.167 0.002 . 1 . . . . . 492 ALA H . 27747 1 14 . 1 1 8 8 ALA N N 15 122.430 0.012 . 1 . . . . . 492 ALA N . 27747 1 15 . 1 1 9 9 ASP H H 1 7.783 0.002 . 1 . . . . . 493 ASP H . 27747 1 16 . 1 1 9 9 ASP N N 15 120.801 0.013 . 1 . . . . . 493 ASP N . 27747 1 17 . 1 1 10 10 ARG H H 1 8.038 0.002 . 1 . . . . . 494 ARG H . 27747 1 18 . 1 1 10 10 ARG HE H 1 7.510 0.002 . 1 . . . . . 494 ARG HE . 27747 1 19 . 1 1 10 10 ARG N N 15 119.719 0.009 . 1 . . . . . 494 ARG N . 27747 1 20 . 1 1 10 10 ARG NE N 15 84.070 0.574 . 1 . . . . . 494 ARG NE . 27747 1 21 . 1 1 11 11 GLN H H 1 8.199 0.002 . 1 . . . . . 495 GLN H . 27747 1 22 . 1 1 11 11 GLN HE21 H 1 6.622 0.000 . 1 . . . . . 495 GLN HE21 . 27747 1 23 . 1 1 11 11 GLN HE22 H 1 7.405 0.000 . 1 . . . . . 495 GLN HE22 . 27747 1 24 . 1 1 11 11 GLN N N 15 117.872 0.016 . 1 . . . . . 495 GLN N . 27747 1 25 . 1 1 11 11 GLN NE2 N 15 111.218 0.000 . 1 . . . . . 495 GLN NE2 . 27747 1 26 . 1 1 12 12 LEU H H 1 8.184 0.012 . 1 . . . . . 496 LEU H . 27747 1 27 . 1 1 12 12 LEU N N 15 124.398 0.026 . 1 . . . . . 496 LEU N . 27747 1 28 . 1 1 13 13 LEU H H 1 8.331 0.006 . 1 . . . . . 497 LEU H . 27747 1 29 . 1 1 13 13 LEU N N 15 121.237 0.015 . 1 . . . . . 497 LEU N . 27747 1 30 . 1 1 14 14 GLU H H 1 8.035 0.001 . 1 . . . . . 498 GLU H . 27747 1 31 . 1 1 14 14 GLU N N 15 116.513 0.014 . 1 . . . . . 498 GLU N . 27747 1 32 . 1 1 15 15 ALA H H 1 8.231 0.002 . 1 . . . . . 499 ALA H . 27747 1 33 . 1 1 15 15 ALA N N 15 123.726 0.012 . 1 . . . . . 499 ALA N . 27747 1 34 . 1 1 16 16 ALA H H 1 8.448 0.002 . 1 . . . . . 500 ALA H . 27747 1 35 . 1 1 16 16 ALA N N 15 122.144 0.014 . 1 . . . . . 500 ALA N . 27747 1 36 . 1 1 17 17 LYS H H 1 7.334 0.001 . 1 . . . . . 501 LYS H . 27747 1 37 . 1 1 17 17 LYS N N 15 115.400 0.013 . 1 . . . . . 501 LYS N . 27747 1 38 . 1 1 18 18 ALA H H 1 7.760 0.002 . 1 . . . . . 502 ALA H . 27747 1 39 . 1 1 18 18 ALA N N 15 118.146 0.014 . 1 . . . . . 502 ALA N . 27747 1 40 . 1 1 19 19 GLY H H 1 7.657 0.002 . 1 . . . . . 503 GLY H . 27747 1 41 . 1 1 19 19 GLY N N 15 106.581 0.019 . 1 . . . . . 503 GLY N . 27747 1 42 . 1 1 20 20 ASP H H 1 8.135 0.002 . 1 . . . . . 504 ASP H . 27747 1 43 . 1 1 20 20 ASP N N 15 120.570 0.009 . 1 . . . . . 504 ASP N . 27747 1 44 . 1 1 21 21 VAL H H 1 7.756 0.002 . 1 . . . . . 505 VAL H . 27747 1 45 . 1 1 21 21 VAL N N 15 126.354 0.013 . 1 . . . . . 505 VAL N . 27747 1 46 . 1 1 22 22 GLU H H 1 8.360 0.002 . 1 . . . . . 506 GLU H . 27747 1 47 . 1 1 22 22 GLU N N 15 120.481 0.015 . 1 . . . . . 506 GLU N . 27747 1 48 . 1 1 23 23 THR H H 1 7.300 0.002 . 1 . . . . . 507 THR H . 27747 1 49 . 1 1 23 23 THR N N 15 118.827 0.015 . 1 . . . . . 507 THR N . 27747 1 50 . 1 1 24 24 VAL H H 1 7.618 0.002 . 1 . . . . . 508 VAL H . 27747 1 51 . 1 1 24 24 VAL N N 15 122.169 0.013 . 1 . . . . . 508 VAL N . 27747 1 52 . 1 1 25 25 LYS H H 1 8.064 0.002 . 1 . . . . . 509 LYS H . 27747 1 53 . 1 1 25 25 LYS N N 15 117.338 0.021 . 1 . . . . . 509 LYS N . 27747 1 54 . 1 1 26 26 LYS H H 1 7.139 0.001 . 1 . . . . . 510 LYS H . 27747 1 55 . 1 1 26 26 LYS N N 15 117.649 0.013 . 1 . . . . . 510 LYS N . 27747 1 56 . 1 1 27 27 LEU H H 1 7.454 0.001 . 1 . . . . . 511 LEU H . 27747 1 57 . 1 1 27 27 LEU N N 15 115.654 0.010 . 1 . . . . . 511 LEU N . 27747 1 58 . 1 1 28 28 CYS H H 1 8.166 0.001 . 1 . . . . . 512 CYS H . 27747 1 59 . 1 1 28 28 CYS N N 15 121.769 0.034 . 1 . . . . . 512 CYS N . 27747 1 60 . 1 1 29 29 THR H H 1 8.371 0.005 . 1 . . . . . 513 THR H . 27747 1 61 . 1 1 29 29 THR N N 15 123.265 0.274 . 1 . . . . . 513 THR N . 27747 1 62 . 1 1 30 30 VAL H H 1 8.720 0.001 . 1 . . . . . 514 VAL H . 27747 1 63 . 1 1 30 30 VAL N N 15 119.290 0.003 . 1 . . . . . 514 VAL N . 27747 1 64 . 1 1 31 31 GLN H H 1 7.815 0.002 . 1 . . . . . 515 GLN H . 27747 1 65 . 1 1 31 31 GLN HE21 H 1 6.878 0.000 . 1 . . . . . 515 GLN HE21 . 27747 1 66 . 1 1 31 31 GLN HE22 H 1 7.580 0.000 . 1 . . . . . 515 GLN HE22 . 27747 1 67 . 1 1 31 31 GLN N N 15 116.787 0.018 . 1 . . . . . 515 GLN N . 27747 1 68 . 1 1 31 31 GLN NE2 N 15 112.929 0.000 . 1 . . . . . 515 GLN NE2 . 27747 1 69 . 1 1 32 32 SER H H 1 8.117 0.002 . 1 . . . . . 516 SER H . 27747 1 70 . 1 1 32 32 SER N N 15 116.930 0.019 . 1 . . . . . 516 SER N . 27747 1 71 . 1 1 33 33 VAL H H 1 8.113 0.012 . 1 . . . . . 517 VAL H . 27747 1 72 . 1 1 33 33 VAL N N 15 122.799 0.022 . 1 . . . . . 517 VAL N . 27747 1 73 . 1 1 34 34 ASN H H 1 7.635 0.002 . 1 . . . . . 518 ASN H . 27747 1 74 . 1 1 34 34 ASN HD21 H 1 7.744 0.000 . 1 . . . . . 518 ASN HD21 . 27747 1 75 . 1 1 34 34 ASN HD22 H 1 6.503 0.000 . 1 . . . . . 518 ASN HD22 . 27747 1 76 . 1 1 34 34 ASN N N 15 116.328 0.013 . 1 . . . . . 518 ASN N . 27747 1 77 . 1 1 34 34 ASN ND2 N 15 114.664 0.000 . 1 . . . . . 518 ASN ND2 . 27747 1 78 . 1 1 35 35 CYS H H 1 7.499 0.002 . 1 . . . . . 519 CYS H . 27747 1 79 . 1 1 35 35 CYS N N 15 118.411 0.012 . 1 . . . . . 519 CYS N . 27747 1 80 . 1 1 36 36 ARG H H 1 7.846 0.002 . 1 . . . . . 520 ARG H . 27747 1 81 . 1 1 36 36 ARG N N 15 113.265 0.011 . 1 . . . . . 520 ARG N . 27747 1 82 . 1 1 37 37 ASP H H 1 8.679 0.006 . 1 . . . . . 521 ASP H . 27747 1 83 . 1 1 37 37 ASP N N 15 120.289 0.025 . 1 . . . . . 521 ASP N . 27747 1 84 . 1 1 38 38 ILE H H 1 8.216 0.002 . 1 . . . . . 522 ILE H . 27747 1 85 . 1 1 38 38 ILE N N 15 126.776 0.013 . 1 . . . . . 522 ILE N . 27747 1 86 . 1 1 39 39 GLU H H 1 8.064 0.002 . 1 . . . . . 523 GLU H . 27747 1 87 . 1 1 39 39 GLU N N 15 119.792 0.012 . 1 . . . . . 523 GLU N . 27747 1 88 . 1 1 40 40 GLY H H 1 7.591 0.002 . 1 . . . . . 524 GLY H . 27747 1 89 . 1 1 40 40 GLY N N 15 109.186 0.010 . 1 . . . . . 524 GLY N . 27747 1 90 . 1 1 42 42 GLN H H 1 8.357 0.002 . 1 . . . . . 526 GLN H . 27747 1 91 . 1 1 42 42 GLN HE21 H 1 6.696 0.000 . 1 . . . . . 526 GLN HE21 . 27747 1 92 . 1 1 42 42 GLN HE22 H 1 7.376 0.000 . 1 . . . . . 526 GLN HE22 . 27747 1 93 . 1 1 42 42 GLN N N 15 113.122 0.012 . 1 . . . . . 526 GLN N . 27747 1 94 . 1 1 42 42 GLN NE2 N 15 111.782 0.000 . 1 . . . . . 526 GLN NE2 . 27747 1 95 . 1 1 43 43 SER H H 1 7.429 0.002 . 1 . . . . . 527 SER H . 27747 1 96 . 1 1 43 43 SER N N 15 112.667 0.018 . 1 . . . . . 527 SER N . 27747 1 97 . 1 1 44 44 THR H H 1 8.213 0.004 . 1 . . . . . 528 THR H . 27747 1 98 . 1 1 44 44 THR N N 15 115.105 0.020 . 1 . . . . . 528 THR N . 27747 1 99 . 1 1 46 46 LEU H H 1 8.897 0.003 . 1 . . . . . 530 LEU H . 27747 1 100 . 1 1 46 46 LEU N N 15 117.299 0.013 . 1 . . . . . 530 LEU N . 27747 1 101 . 1 1 47 47 HIS H H 1 7.899 0.002 . 1 . . . . . 531 HIS H . 27747 1 102 . 1 1 47 47 HIS HE2 H 1 12.055 0.004 . 1 . . . . . 531 HIS HE2 . 27747 1 103 . 1 1 47 47 HIS N N 15 118.030 0.014 . 1 . . . . . 531 HIS N . 27747 1 104 . 1 1 47 47 HIS NE2 N 15 169.16 0.566 . 1 . . . . . 531 HIS NE2 . 27747 1 105 . 1 1 48 48 PHE H H 1 7.532 0.001 . 1 . . . . . 532 PHE H . 27747 1 106 . 1 1 48 48 PHE N N 15 118.002 0.013 . 1 . . . . . 532 PHE N . 27747 1 107 . 1 1 49 49 ALA H H 1 8.969 0.003 . 1 . . . . . 533 ALA H . 27747 1 108 . 1 1 49 49 ALA N N 15 121.668 0.005 . 1 . . . . . 533 ALA N . 27747 1 109 . 1 1 50 50 ALA H H 1 8.399 0.001 . 1 . . . . . 534 ALA H . 27747 1 110 . 1 1 50 50 ALA N N 15 117.604 0.011 . 1 . . . . . 534 ALA N . 27747 1 111 . 1 1 51 51 GLY H H 1 8.226 0.003 . 1 . . . . . 535 GLY H . 27747 1 112 . 1 1 51 51 GLY N N 15 103.475 0.022 . 1 . . . . . 535 GLY N . 27747 1 113 . 1 1 52 52 TYR H H 1 7.823 0.002 . 1 . . . . . 536 TYR H . 27747 1 114 . 1 1 52 52 TYR N N 15 115.946 0.015 . 1 . . . . . 536 TYR N . 27747 1 115 . 1 1 53 53 ASN H H 1 7.349 0.001 . 1 . . . . . 537 ASN H . 27747 1 116 . 1 1 53 53 ASN HD21 H 1 6.563 0.000 . 1 . . . . . 537 ASN HD21 . 27747 1 117 . 1 1 53 53 ASN HD22 H 1 7.119 0.000 . 1 . . . . . 537 ASN HD22 . 27747 1 118 . 1 1 53 53 ASN N N 15 117.346 0.016 . 1 . . . . . 537 ASN N . 27747 1 119 . 1 1 53 53 ASN ND2 N 15 107.053 0.000 . 1 . . . . . 537 ASN ND2 . 27747 1 120 . 1 1 54 54 ARG H H 1 8.774 0.003 . 1 . . . . . 538 ARG H . 27747 1 121 . 1 1 54 54 ARG HE H 1 6.654 0.002 . 1 . . . . . 538 ARG HE . 27747 1 122 . 1 1 54 54 ARG N N 15 117.567 0.014 . 1 . . . . . 538 ARG N . 27747 1 123 . 1 1 54 54 ARG NE N 15 86.051 0.565 . 1 . . . . . 538 ARG NE . 27747 1 124 . 1 1 55 55 VAL H H 1 7.490 0.001 . 1 . . . . . 539 VAL H . 27747 1 125 . 1 1 55 55 VAL N N 15 123.554 0.013 . 1 . . . . . 539 VAL N . 27747 1 126 . 1 1 56 56 SER H H 1 8.548 0.002 . 1 . . . . . 540 SER H . 27747 1 127 . 1 1 56 56 SER N N 15 114.085 0.018 . 1 . . . . . 540 SER N . 27747 1 128 . 1 1 57 57 VAL H H 1 7.148 0.002 . 1 . . . . . 541 VAL H . 27747 1 129 . 1 1 57 57 VAL N N 15 122.664 0.018 . 1 . . . . . 541 VAL N . 27747 1 130 . 1 1 58 58 VAL H H 1 8.557 0.002 . 1 . . . . . 542 VAL H . 27747 1 131 . 1 1 58 58 VAL N N 15 121.668 0.010 . 1 . . . . . 542 VAL N . 27747 1 132 . 1 1 59 59 GLU H H 1 8.359 0.011 . 1 . . . . . 543 GLU H . 27747 1 133 . 1 1 59 59 GLU N N 15 117.310 0.027 . 1 . . . . . 543 GLU N . 27747 1 134 . 1 1 60 60 TYR H H 1 7.554 0.002 . 1 . . . . . 544 TYR H . 27747 1 135 . 1 1 60 60 TYR N N 15 118.748 0.008 . 1 . . . . . 544 TYR N . 27747 1 136 . 1 1 61 61 LEU H H 1 9.063 0.003 . 1 . . . . . 545 LEU H . 27747 1 137 . 1 1 61 61 LEU N N 15 119.766 0.028 . 1 . . . . . 545 LEU N . 27747 1 138 . 1 1 62 62 LEU H H 1 8.334 0.002 . 1 . . . . . 546 LEU H . 27747 1 139 . 1 1 62 62 LEU N N 15 119.352 0.020 . 1 . . . . . 546 LEU N . 27747 1 140 . 1 1 63 63 GLN H H 1 7.499 0.001 . 1 . . . . . 547 GLN H . 27747 1 141 . 1 1 63 63 GLN HE21 H 1 6.759 0.000 . 1 . . . . . 547 GLN HE21 . 27747 1 142 . 1 1 63 63 GLN HE22 H 1 7.423 0.000 . 1 . . . . . 547 GLN HE22 . 27747 1 143 . 1 1 63 63 GLN N N 15 117.219 0.013 . 1 . . . . . 547 GLN N . 27747 1 144 . 1 1 63 63 GLN NE2 N 15 111.957 0.000 . 1 . . . . . 547 GLN NE2 . 27747 1 145 . 1 1 64 64 HIS H H 1 7.406 0.002 . 1 . . . . . 548 HIS H . 27747 1 146 . 1 1 64 64 HIS N N 15 117.161 0.006 . 1 . . . . . 548 HIS N . 27747 1 147 . 1 1 65 65 GLY H H 1 7.388 0.002 . 1 . . . . . 549 GLY H . 27747 1 148 . 1 1 65 65 GLY N N 15 103.949 0.025 . 1 . . . . . 549 GLY N . 27747 1 149 . 1 1 66 66 ALA H H 1 7.964 0.002 . 1 . . . . . 550 ALA H . 27747 1 150 . 1 1 66 66 ALA N N 15 123.527 0.010 . 1 . . . . . 550 ALA N . 27747 1 151 . 1 1 67 67 ASP H H 1 9.018 0.004 . 1 . . . . . 551 ASP H . 27747 1 152 . 1 1 67 67 ASP N N 15 121.670 0.011 . 1 . . . . . 551 ASP N . 27747 1 153 . 1 1 68 68 VAL H H 1 8.449 0.003 . 1 . . . . . 552 VAL H . 27747 1 154 . 1 1 68 68 VAL N N 15 125.093 0.025 . 1 . . . . . 552 VAL N . 27747 1 155 . 1 1 69 69 HIS H H 1 7.970 0.001 . 1 . . . . . 553 HIS H . 27747 1 156 . 1 1 69 69 HIS N N 15 118.047 0.008 . 1 . . . . . 553 HIS N . 27747 1 157 . 1 1 70 70 ALA H H 1 6.748 0.001 . 1 . . . . . 554 ALA H . 27747 1 158 . 1 1 70 70 ALA N N 15 124.326 0.014 . 1 . . . . . 554 ALA N . 27747 1 159 . 1 1 71 71 LYS H H 1 8.554 0.003 . 1 . . . . . 555 LYS H . 27747 1 160 . 1 1 71 71 LYS N N 15 120.394 0.008 . 1 . . . . . 555 LYS N . 27747 1 161 . 1 1 72 72 ASP H H 1 8.656 0.002 . 1 . . . . . 556 ASP H . 27747 1 162 . 1 1 72 72 ASP N N 15 125.316 0.016 . 1 . . . . . 556 ASP N . 27747 1 163 . 1 1 73 73 LYS H H 1 8.400 0.003 . 1 . . . . . 557 LYS H . 27747 1 164 . 1 1 73 73 LYS N N 15 117.406 0.047 . 1 . . . . . 557 LYS N . 27747 1 165 . 1 1 74 74 GLY H H 1 8.247 0.002 . 1 . . . . . 558 GLY H . 27747 1 166 . 1 1 74 74 GLY N N 15 106.725 0.014 . 1 . . . . . 558 GLY N . 27747 1 167 . 1 1 75 75 GLY H H 1 8.339 0.002 . 1 . . . . . 559 GLY H . 27747 1 168 . 1 1 75 75 GLY N N 15 110.108 0.022 . 1 . . . . . 559 GLY N . 27747 1 169 . 1 1 76 76 LEU H H 1 8.354 0.003 . 1 . . . . . 560 LEU H . 27747 1 170 . 1 1 76 76 LEU N N 15 121.278 0.010 . 1 . . . . . 560 LEU N . 27747 1 171 . 1 1 77 77 VAL H H 1 10.283 0.003 . 1 . . . . . 561 VAL H . 27747 1 172 . 1 1 77 77 VAL N N 15 122.420 0.015 . 1 . . . . . 561 VAL N . 27747 1 173 . 1 1 79 79 LEU H H 1 8.587 0.002 . 1 . . . . . 563 LEU H . 27747 1 174 . 1 1 79 79 LEU N N 15 114.696 0.016 . 1 . . . . . 563 LEU N . 27747 1 175 . 1 1 80 80 HIS H H 1 8.119 0.001 . 1 . . . . . 564 HIS H . 27747 1 176 . 1 1 80 80 HIS N N 15 118.983 0.026 . 1 . . . . . 564 HIS N . 27747 1 177 . 1 1 81 81 ASN H H 1 7.129 0.001 . 1 . . . . . 565 ASN H . 27747 1 178 . 1 1 81 81 ASN HD21 H 1 6.825 0.000 . 1 . . . . . 565 ASN HD21 . 27747 1 179 . 1 1 81 81 ASN HD22 H 1 7.140 0.000 . 1 . . . . . 565 ASN HD22 . 27747 1 180 . 1 1 81 81 ASN N N 15 116.035 0.015 . 1 . . . . . 565 ASN N . 27747 1 181 . 1 1 81 81 ASN ND2 N 15 106.615 0.000 . 1 . . . . . 565 ASN ND2 . 27747 1 182 . 1 1 82 82 ALA H H 1 7.811 0.002 . 1 . . . . . 566 ALA H . 27747 1 183 . 1 1 82 82 ALA N N 15 118.608 0.014 . 1 . . . . . 566 ALA N . 27747 1 184 . 1 1 83 83 CYS H H 1 7.646 0.002 . 1 . . . . . 567 CYS H . 27747 1 185 . 1 1 83 83 CYS N N 15 113.906 0.008 . 1 . . . . . 567 CYS N . 27747 1 186 . 1 1 84 84 SER H H 1 8.397 0.002 . 1 . . . . . 568 SER H . 27747 1 187 . 1 1 84 84 SER N N 15 113.421 0.019 . 1 . . . . . 568 SER N . 27747 1 188 . 1 1 85 85 TYR H H 1 6.940 0.001 . 1 . . . . . 569 TYR H . 27747 1 189 . 1 1 85 85 TYR N N 15 112.815 0.016 . 1 . . . . . 569 TYR N . 27747 1 190 . 1 1 86 86 GLY H H 1 7.245 0.002 . 1 . . . . . 570 GLY H . 27747 1 191 . 1 1 86 86 GLY N N 15 107.331 0.017 . 1 . . . . . 570 GLY N . 27747 1 192 . 1 1 87 87 HIS H H 1 8.271 0.004 . 1 . . . . . 571 HIS H . 27747 1 193 . 1 1 87 87 HIS N N 15 122.664 0.010 . 1 . . . . . 571 HIS N . 27747 1 194 . 1 1 88 88 TYR H H 1 8.633 0.002 . 1 . . . . . 572 TYR H . 27747 1 195 . 1 1 88 88 TYR N N 15 128.424 0.012 . 1 . . . . . 572 TYR N . 27747 1 196 . 1 1 89 89 GLU H H 1 9.096 0.002 . 1 . . . . . 573 GLU H . 27747 1 197 . 1 1 89 89 GLU N N 15 118.706 0.014 . 1 . . . . . 573 GLU N . 27747 1 198 . 1 1 90 90 VAL H H 1 7.841 0.003 . 1 . . . . . 574 VAL H . 27747 1 199 . 1 1 90 90 VAL N N 15 117.579 0.018 . 1 . . . . . 574 VAL N . 27747 1 200 . 1 1 91 91 ALA H H 1 8.115 0.008 . 1 . . . . . 575 ALA H . 27747 1 201 . 1 1 91 91 ALA N N 15 122.789 0.050 . 1 . . . . . 575 ALA N . 27747 1 202 . 1 1 92 92 GLU H H 1 8.484 0.002 . 1 . . . . . 576 GLU H . 27747 1 203 . 1 1 92 92 GLU N N 15 117.152 0.013 . 1 . . . . . 576 GLU N . 27747 1 204 . 1 1 93 93 LEU H H 1 7.633 0.002 . 1 . . . . . 577 LEU H . 27747 1 205 . 1 1 93 93 LEU N N 15 120.666 0.016 . 1 . . . . . 577 LEU N . 27747 1 206 . 1 1 94 94 LEU H H 1 8.141 0.002 . 1 . . . . . 578 LEU H . 27747 1 207 . 1 1 94 94 LEU N N 15 117.883 0.016 . 1 . . . . . 578 LEU N . 27747 1 208 . 1 1 95 95 VAL H H 1 8.100 0.002 . 1 . . . . . 579 VAL H . 27747 1 209 . 1 1 95 95 VAL N N 15 119.071 0.017 . 1 . . . . . 579 VAL N . 27747 1 210 . 1 1 96 96 LYS H H 1 8.341 0.002 . 1 . . . . . 580 LYS H . 27747 1 211 . 1 1 96 96 LYS N N 15 123.064 0.009 . 1 . . . . . 580 LYS N . 27747 1 212 . 1 1 97 97 HIS H H 1 7.514 0.001 . 1 . . . . . 581 HIS H . 27747 1 213 . 1 1 97 97 HIS N N 15 117.386 0.026 . 1 . . . . . 581 HIS N . 27747 1 214 . 1 1 98 98 GLY H H 1 7.424 0.001 . 1 . . . . . 582 GLY H . 27747 1 215 . 1 1 98 98 GLY N N 15 104.745 0.018 . 1 . . . . . 582 GLY N . 27747 1 216 . 1 1 99 99 ALA H H 1 8.067 0.001 . 1 . . . . . 583 ALA H . 27747 1 217 . 1 1 99 99 ALA N N 15 122.507 0.010 . 1 . . . . . 583 ALA N . 27747 1 218 . 1 1 101 101 VAL H H 1 8.228 0.004 . 1 . . . . . 585 VAL H . 27747 1 219 . 1 1 101 101 VAL N N 15 120.732 0.110 . 1 . . . . . 585 VAL N . 27747 1 220 . 1 1 102 102 ASN H H 1 7.609 0.002 . 1 . . . . . 586 ASN H . 27747 1 221 . 1 1 102 102 ASN HD21 H 1 6.846 0.000 . 1 . . . . . 586 ASN HD21 . 27747 1 222 . 1 1 102 102 ASN HD22 H 1 7.807 0.000 . 1 . . . . . 586 ASN HD22 . 27747 1 223 . 1 1 102 102 ASN N N 15 118.404 0.012 . 1 . . . . . 586 ASN N . 27747 1 224 . 1 1 102 102 ASN ND2 N 15 115.887 0.000 . 1 . . . . . 586 ASN ND2 . 27747 1 225 . 1 1 103 103 VAL H H 1 6.751 0.001 . 1 . . . . . 587 VAL H . 27747 1 226 . 1 1 103 103 VAL N N 15 120.114 0.012 . 1 . . . . . 587 VAL N . 27747 1 227 . 1 1 104 104 ALA H H 1 8.227 0.002 . 1 . . . . . 588 ALA H . 27747 1 228 . 1 1 104 104 ALA N N 15 125.957 0.013 . 1 . . . . . 588 ALA N . 27747 1 229 . 1 1 105 105 ASP H H 1 8.210 0.003 . 1 . . . . . 589 ASP H . 27747 1 230 . 1 1 105 105 ASP N N 15 122.650 0.013 . 1 . . . . . 589 ASP N . 27747 1 231 . 1 1 106 106 LEU H H 1 7.596 0.002 . 1 . . . . . 590 LEU H . 27747 1 232 . 1 1 106 106 LEU N N 15 117.481 0.017 . 1 . . . . . 590 LEU N . 27747 1 233 . 1 1 107 107 TRP H H 1 8.396 0.002 . 1 . . . . . 591 TRP H . 27747 1 234 . 1 1 107 107 TRP HE1 H 1 9.959 0.003 . 1 . . . . . 591 TRP HE1 . 27747 1 235 . 1 1 107 107 TRP N N 15 122.089 0.014 . 1 . . . . . 591 TRP N . 27747 1 236 . 1 1 107 107 TRP NE1 N 15 128.837 0.008 . 1 . . . . . 591 TRP NE1 . 27747 1 237 . 1 1 108 108 LYS H H 1 8.451 0.002 . 1 . . . . . 592 LYS H . 27747 1 238 . 1 1 108 108 LYS N N 15 114.549 0.015 . 1 . . . . . 592 LYS N . 27747 1 239 . 1 1 109 109 PHE H H 1 9.705 0.004 . 1 . . . . . 593 PHE H . 27747 1 240 . 1 1 109 109 PHE N N 15 121.000 0.014 . 1 . . . . . 593 PHE N . 27747 1 241 . 1 1 110 110 THR H H 1 9.684 0.005 . 1 . . . . . 594 THR H . 27747 1 242 . 1 1 110 110 THR N N 15 122.454 0.012 . 1 . . . . . 594 THR N . 27747 1 243 . 1 1 112 112 LEU H H 1 8.595 0.002 . 1 . . . . . 596 LEU H . 27747 1 244 . 1 1 112 112 LEU N N 15 117.372 0.014 . 1 . . . . . 596 LEU N . 27747 1 245 . 1 1 113 113 HIS H H 1 7.980 0.002 . 1 . . . . . 597 HIS H . 27747 1 246 . 1 1 113 113 HIS HE2 H 1 11.606 0.005 . 1 . . . . . 597 HIS HE2 . 27747 1 247 . 1 1 113 113 HIS N N 15 117.744 0.008 . 1 . . . . . 597 HIS N . 27747 1 248 . 1 1 113 113 HIS NE2 N 15 168.31 0.529 . 1 . . . . . 597 HIS NE2 . 27747 1 249 . 1 1 114 114 GLU H H 1 7.468 0.002 . 1 . . . . . 598 GLU H . 27747 1 250 . 1 1 114 114 GLU N N 15 116.406 0.010 . 1 . . . . . 598 GLU N . 27747 1 251 . 1 1 115 115 ALA H H 1 8.457 0.002 . 1 . . . . . 599 ALA H . 27747 1 252 . 1 1 115 115 ALA N N 15 120.442 0.014 . 1 . . . . . 599 ALA N . 27747 1 253 . 1 1 116 116 ALA H H 1 8.193 0.012 . 1 . . . . . 600 ALA H . 27747 1 254 . 1 1 116 116 ALA N N 15 120.818 0.079 . 1 . . . . . 600 ALA N . 27747 1 255 . 1 1 117 117 ALA H H 1 8.085 0.003 . 1 . . . . . 601 ALA H . 27747 1 256 . 1 1 117 117 ALA N N 15 120.742 0.024 . 1 . . . . . 601 ALA N . 27747 1 257 . 1 1 118 118 LYS H H 1 7.690 0.002 . 1 . . . . . 602 LYS H . 27747 1 258 . 1 1 118 118 LYS N N 15 114.078 0.013 . 1 . . . . . 602 LYS N . 27747 1 259 . 1 1 119 119 GLY H H 1 7.721 0.002 . 1 . . . . . 603 GLY H . 27747 1 260 . 1 1 119 119 GLY N N 15 109.683 0.015 . 1 . . . . . 603 GLY N . 27747 1 261 . 1 1 120 120 LYS H H 1 8.299 0.003 . 1 . . . . . 604 LYS H . 27747 1 262 . 1 1 120 120 LYS N N 15 119.187 0.012 . 1 . . . . . 604 LYS N . 27747 1 263 . 1 1 121 121 TYR H H 1 8.502 0.002 . 1 . . . . . 605 TYR H . 27747 1 264 . 1 1 121 121 TYR N N 15 129.165 0.015 . 1 . . . . . 605 TYR N . 27747 1 265 . 1 1 122 122 GLU H H 1 9.350 0.002 . 1 . . . . . 606 GLU H . 27747 1 266 . 1 1 122 122 GLU N N 15 117.911 0.010 . 1 . . . . . 606 GLU N . 27747 1 267 . 1 1 123 123 ILE H H 1 7.470 0.002 . 1 . . . . . 607 ILE H . 27747 1 268 . 1 1 123 123 ILE N N 15 117.949 0.014 . 1 . . . . . 607 ILE N . 27747 1 269 . 1 1 124 124 CYS H H 1 7.970 0.002 . 1 . . . . . 608 CYS H . 27747 1 270 . 1 1 124 124 CYS N N 15 118.435 0.017 . 1 . . . . . 608 CYS N . 27747 1 271 . 1 1 125 125 LYS H H 1 7.925 0.002 . 1 . . . . . 609 LYS H . 27747 1 272 . 1 1 125 125 LYS N N 15 119.131 0.014 . 1 . . . . . 609 LYS N . 27747 1 273 . 1 1 126 126 LEU H H 1 7.721 0.002 . 1 . . . . . 610 LEU H . 27747 1 274 . 1 1 126 126 LEU N N 15 121.842 0.016 . 1 . . . . . 610 LEU N . 27747 1 275 . 1 1 127 127 LEU H H 1 8.384 0.004 . 1 . . . . . 611 LEU H . 27747 1 276 . 1 1 127 127 LEU N N 15 117.272 0.016 . 1 . . . . . 611 LEU N . 27747 1 277 . 1 1 128 128 LEU H H 1 8.404 0.006 . 1 . . . . . 612 LEU H . 27747 1 278 . 1 1 128 128 LEU N N 15 117.105 0.034 . 1 . . . . . 612 LEU N . 27747 1 279 . 1 1 129 129 GLN H H 1 8.387 0.002 . 1 . . . . . 613 GLN H . 27747 1 280 . 1 1 129 129 GLN HE21 H 1 7.339 0.000 . 1 . . . . . 613 GLN HE21 . 27747 1 281 . 1 1 129 129 GLN HE22 H 1 6.765 0.000 . 1 . . . . . 613 GLN HE22 . 27747 1 282 . 1 1 129 129 GLN N N 15 121.417 0.018 . 1 . . . . . 613 GLN N . 27747 1 283 . 1 1 129 129 GLN NE2 N 15 111.716 0.000 . 1 . . . . . 613 GLN NE2 . 27747 1 284 . 1 1 130 130 HIS H H 1 7.382 0.002 . 1 . . . . . 614 HIS H . 27747 1 285 . 1 1 130 130 HIS N N 15 116.740 0.008 . 1 . . . . . 614 HIS N . 27747 1 286 . 1 1 131 131 GLY H H 1 7.580 0.001 . 1 . . . . . 615 GLY H . 27747 1 287 . 1 1 131 131 GLY N N 15 105.638 0.019 . 1 . . . . . 615 GLY N . 27747 1 288 . 1 1 132 132 ALA H H 1 8.355 0.002 . 1 . . . . . 616 ALA H . 27747 1 289 . 1 1 132 132 ALA N N 15 124.860 0.020 . 1 . . . . . 616 ALA N . 27747 1 290 . 1 1 133 133 ASP H H 1 8.702 0.003 . 1 . . . . . 617 ASP H . 27747 1 291 . 1 1 133 133 ASP N N 15 122.100 0.012 . 1 . . . . . 617 ASP N . 27747 1 292 . 1 1 135 135 THR H H 1 8.646 0.002 . 1 . . . . . 619 THR H . 27747 1 293 . 1 1 135 135 THR N N 15 111.360 0.016 . 1 . . . . . 619 THR N . 27747 1 294 . 1 1 136 136 LYS H H 1 6.476 0.001 . 1 . . . . . 620 LYS H . 27747 1 295 . 1 1 136 136 LYS N N 15 122.113 0.012 . 1 . . . . . 620 LYS N . 27747 1 296 . 1 1 137 137 LYS H H 1 8.519 0.001 . 1 . . . . . 621 LYS H . 27747 1 297 . 1 1 137 137 LYS N N 15 121.989 0.025 . 1 . . . . . 621 LYS N . 27747 1 298 . 1 1 138 138 ASN H H 1 8.159 0.002 . 1 . . . . . 622 ASN H . 27747 1 299 . 1 1 138 138 ASN HD21 H 1 8.330 0.000 . 1 . . . . . 622 ASN HD21 . 27747 1 300 . 1 1 138 138 ASN HD22 H 1 3.594 0.000 . 1 . . . . . 622 ASN HD22 . 27747 1 301 . 1 1 138 138 ASN N N 15 121.467 0.008 . 1 . . . . . 622 ASN N . 27747 1 302 . 1 1 138 138 ASN ND2 N 15 112.736 0.000 . 1 . . . . . 622 ASN ND2 . 27747 1 303 . 1 1 139 139 ARG H H 1 7.965 0.001 . 1 . . . . . 623 ARG H . 27747 1 304 . 1 1 139 139 ARG N N 15 117.662 0.010 . 1 . . . . . 623 ARG N . 27747 1 305 . 1 1 140 140 ASP H H 1 7.122 0.001 . 1 . . . . . 624 ASP H . 27747 1 306 . 1 1 140 140 ASP N N 15 117.354 0.006 . 1 . . . . . 624 ASP N . 27747 1 307 . 1 1 141 141 GLY H H 1 8.028 0.002 . 1 . . . . . 625 GLY H . 27747 1 308 . 1 1 141 141 GLY N N 15 106.835 0.016 . 1 . . . . . 625 GLY N . 27747 1 309 . 1 1 142 142 ASN H H 1 7.427 0.002 . 1 . . . . . 626 ASN H . 27747 1 310 . 1 1 142 142 ASN HD21 H 1 7.062 0.000 . 1 . . . . . 626 ASN HD21 . 27747 1 311 . 1 1 142 142 ASN HD22 H 1 8.221 0.000 . 1 . . . . . 626 ASN HD22 . 27747 1 312 . 1 1 142 142 ASN N N 15 116.452 0.014 . 1 . . . . . 626 ASN N . 27747 1 313 . 1 1 142 142 ASN ND2 N 15 115.514 0.000 . 1 . . . . . 626 ASN ND2 . 27747 1 314 . 1 1 143 143 THR H H 1 10.263 0.003 . 1 . . . . . 627 THR H . 27747 1 315 . 1 1 143 143 THR N N 15 121.538 0.018 . 1 . . . . . 627 THR N . 27747 1 316 . 1 1 145 145 LEU H H 1 7.629 0.002 . 1 . . . . . 629 LEU H . 27747 1 317 . 1 1 145 145 LEU N N 15 115.098 0.016 . 1 . . . . . 629 LEU N . 27747 1 318 . 1 1 146 146 ASP H H 1 7.295 0.002 . 1 . . . . . 630 ASP H . 27747 1 319 . 1 1 146 146 ASP N N 15 117.825 0.013 . 1 . . . . . 630 ASP N . 27747 1 320 . 1 1 147 147 LEU H H 1 7.323 0.002 . 1 . . . . . 631 LEU H . 27747 1 321 . 1 1 147 147 LEU N N 15 115.931 0.013 . 1 . . . . . 631 LEU N . 27747 1 322 . 1 1 148 148 VAL H H 1 7.088 0.002 . 1 . . . . . 632 VAL H . 27747 1 323 . 1 1 148 148 VAL N N 15 120.023 0.015 . 1 . . . . . 632 VAL N . 27747 1 324 . 1 1 149 149 LYS H H 1 8.971 0.003 . 1 . . . . . 633 LYS H . 27747 1 325 . 1 1 149 149 LYS N N 15 130.592 0.016 . 1 . . . . . 633 LYS N . 27747 1 326 . 1 1 150 150 ASP H H 1 8.536 0.005 . 1 . . . . . 634 ASP H . 27747 1 327 . 1 1 150 150 ASP N N 15 122.172 0.005 . 1 . . . . . 634 ASP N . 27747 1 328 . 1 1 151 151 GLY H H 1 8.427 0.002 . 1 . . . . . 635 GLY H . 27747 1 329 . 1 1 151 151 GLY N N 15 109.400 0.018 . 1 . . . . . 635 GLY N . 27747 1 330 . 1 1 152 152 ASP H H 1 7.717 0.002 . 1 . . . . . 636 ASP H . 27747 1 331 . 1 1 152 152 ASP N N 15 124.404 0.014 . 1 . . . . . 636 ASP N . 27747 1 332 . 1 1 153 153 THR H H 1 8.017 0.002 . 1 . . . . . 637 THR H . 27747 1 333 . 1 1 153 153 THR N N 15 116.771 0.012 . 1 . . . . . 637 THR N . 27747 1 334 . 1 1 154 154 ASP H H 1 8.497 0.002 . 1 . . . . . 638 ASP H . 27747 1 335 . 1 1 154 154 ASP N N 15 121.673 0.009 . 1 . . . . . 638 ASP N . 27747 1 336 . 1 1 155 155 ILE H H 1 7.930 0.002 . 1 . . . . . 639 ILE H . 27747 1 337 . 1 1 155 155 ILE N N 15 121.608 0.016 . 1 . . . . . 639 ILE N . 27747 1 338 . 1 1 156 156 GLN H H 1 7.884 0.002 . 1 . . . . . 640 GLN H . 27747 1 339 . 1 1 156 156 GLN HE21 H 1 6.815 0.000 . 1 . . . . . 640 GLN HE21 . 27747 1 340 . 1 1 156 156 GLN HE22 H 1 6.957 0.000 . 1 . . . . . 640 GLN HE22 . 27747 1 341 . 1 1 156 156 GLN N N 15 119.703 0.008 . 1 . . . . . 640 GLN N . 27747 1 342 . 1 1 156 156 GLN NE2 N 15 111.620 0.000 . 1 . . . . . 640 GLN NE2 . 27747 1 343 . 1 1 157 157 ASP H H 1 8.388 0.001 . 1 . . . . . 641 ASP H . 27747 1 344 . 1 1 157 157 ASP N N 15 117.812 0.008 . 1 . . . . . 641 ASP N . 27747 1 345 . 1 1 158 158 LEU H H 1 7.606 0.002 . 1 . . . . . 642 LEU H . 27747 1 346 . 1 1 158 158 LEU N N 15 121.293 0.017 . 1 . . . . . 642 LEU N . 27747 1 347 . 1 1 159 159 LEU H H 1 7.903 0.002 . 1 . . . . . 643 LEU H . 27747 1 348 . 1 1 159 159 LEU N N 15 116.592 0.012 . 1 . . . . . 643 LEU N . 27747 1 349 . 1 1 160 160 ARG H H 1 8.014 0.002 . 1 . . . . . 644 ARG H . 27747 1 350 . 1 1 160 160 ARG N N 15 119.313 0.010 . 1 . . . . . 644 ARG N . 27747 1 351 . 1 1 161 161 GLY H H 1 7.676 0.002 . 1 . . . . . 645 GLY H . 27747 1 352 . 1 1 161 161 GLY N N 15 107.459 0.013 . 1 . . . . . 645 GLY N . 27747 1 353 . 1 1 162 162 ASP H H 1 8.107 0.002 . 1 . . . . . 646 ASP H . 27747 1 354 . 1 1 162 162 ASP N N 15 121.106 0.008 . 1 . . . . . 646 ASP N . 27747 1 355 . 1 1 163 163 ALA H H 1 8.032 0.002 . 1 . . . . . 647 ALA H . 27747 1 356 . 1 1 163 163 ALA N N 15 124.634 0.013 . 1 . . . . . 647 ALA N . 27747 1 357 . 1 1 164 164 ALA H H 1 8.292 0.027 . 1 . . . . . 648 ALA H . 27747 1 358 . 1 1 164 164 ALA N N 15 125.612 0.012 . 1 . . . . . 648 ALA N . 27747 1 359 . 1 1 165 165 LEU H H 1 7.872 0.002 . 1 . . . . . 649 LEU H . 27747 1 360 . 1 1 165 165 LEU N N 15 128.840 0.010 . 1 . . . . . 649 LEU N . 27747 1 stop_ save_