data_50898 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50898 _Entry.Title ; hDVL2 DEP domain (401-510) S418E mutant ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-04-15 _Entry.Accession_date 2021-04-15 _Entry.Last_release_date 2021-04-15 _Entry.Original_release_date 2021-04-15 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _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 'Backbone resonance assignments and 15N relaxation data for human Dishevelled-2 (DVL2) DEP domain S418E mutant' _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 Gonzalo Beitia . . . 0000-0002-4303-5452 50898 2 Trevor Rutherford . J. . 0000-0001-7294-1668 50898 3 Stefan Freund . M.V. . 0000-0002-7031-9872 50898 4 Hugh Pelham . R.B. . 0000-0002-8137-0278 50898 5 Mariann Bienz . . . 0000-0002-7170-8706 50898 6 Melissa Gammons . V. . 0000-0001-9661-9331 50898 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50898 heteronucl_NOEs 1 50898 heteronucl_T2_relaxation 1 50898 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 309 50898 '15N chemical shifts' 102 50898 '1H chemical shifts' 213 50898 'T2 relaxation values' 97 50898 'heteronuclear NOE values' 101 50898 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 . . 2021-06-25 . original BMRB . 50898 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50897 'hDVL2 DEP (401-510)' 50898 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50898 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34155117 _Citation.DOI 10.1073/pnas.2103258118 _Citation.Full_citation . _Citation.Title ; Regulation of Dishevelled DEP domain swapping by conserved phosphorylation sites. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U. S. A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 118 _Citation.Journal_issue 26 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1091-6490 _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 e2103258118 _Citation.Page_last e2103258118 _Citation.Year 2021 _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 Gonzalo Beitia . . . . 50898 1 2 Trevor Rutherford . J. . . 50898 1 3 Stefan Freund . M.V. . . 50898 1 4 Hugh Pelham . R.B. . . 50898 1 5 Mariann Bienz . . . . 50898 1 6 Melissa Gammons . V. . . 50898 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'DEP domain swapping' 50898 1 Dishevelled 50898 1 'Wnt signaling' 50898 1 phosphorylation 50898 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50898 _Assembly.ID 1 _Assembly.Name 'DVL2 DEP S418E mutant' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 'DVL2 DEP S418E mutant' 1 $entity_1 . . yes native no no . . . 50898 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50898 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; SITSGSSLPDGCEGRGLEVH TDMASVTKAMAAPESGLEVR DRMWLKITIPNAFLGSDVVD WLYHHVEGFPERREARKYAS GLLKAGLIRHTVNKITFSEQ CYYVFGDLSG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 401-510 _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 110 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 12147 _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 'Wnt signalling' 50898 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 1 401 SER . 50898 1 2 402 ILE . 50898 1 3 403 THR . 50898 1 4 404 SER . 50898 1 5 405 GLY . 50898 1 6 406 SER . 50898 1 7 407 SER . 50898 1 8 408 LEU . 50898 1 9 409 PRO . 50898 1 10 410 ASP . 50898 1 11 411 GLY . 50898 1 12 412 CYS . 50898 1 13 413 GLU . 50898 1 14 414 GLY . 50898 1 15 415 ARG . 50898 1 16 416 GLY . 50898 1 17 417 LEU . 50898 1 18 418 GLU . 50898 1 19 419 VAL . 50898 1 20 420 HIS . 50898 1 21 421 THR . 50898 1 22 422 ASP . 50898 1 23 423 MET . 50898 1 24 424 ALA . 50898 1 25 425 SER . 50898 1 26 426 VAL . 50898 1 27 427 THR . 50898 1 28 428 LYS . 50898 1 29 429 ALA . 50898 1 30 430 MET . 50898 1 31 431 ALA . 50898 1 32 432 ALA . 50898 1 33 433 PRO . 50898 1 34 434 GLU . 50898 1 35 435 SER . 50898 1 36 436 GLY . 50898 1 37 437 LEU . 50898 1 38 438 GLU . 50898 1 39 439 VAL . 50898 1 40 440 ARG . 50898 1 41 441 ASP . 50898 1 42 442 ARG . 50898 1 43 443 MET . 50898 1 44 444 TRP . 50898 1 45 445 LEU . 50898 1 46 446 LYS . 50898 1 47 447 ILE . 50898 1 48 448 THR . 50898 1 49 449 ILE . 50898 1 50 450 PRO . 50898 1 51 451 ASN . 50898 1 52 452 ALA . 50898 1 53 453 PHE . 50898 1 54 454 LEU . 50898 1 55 455 GLY . 50898 1 56 456 SER . 50898 1 57 457 ASP . 50898 1 58 458 VAL . 50898 1 59 459 VAL . 50898 1 60 460 ASP . 50898 1 61 461 TRP . 50898 1 62 462 LEU . 50898 1 63 463 TYR . 50898 1 64 464 HIS . 50898 1 65 465 HIS . 50898 1 66 466 VAL . 50898 1 67 467 GLU . 50898 1 68 468 GLY . 50898 1 69 469 PHE . 50898 1 70 470 PRO . 50898 1 71 471 GLU . 50898 1 72 472 ARG . 50898 1 73 473 ARG . 50898 1 74 474 GLU . 50898 1 75 475 ALA . 50898 1 76 476 ARG . 50898 1 77 477 LYS . 50898 1 78 478 TYR . 50898 1 79 479 ALA . 50898 1 80 480 SER . 50898 1 81 481 GLY . 50898 1 82 482 LEU . 50898 1 83 483 LEU . 50898 1 84 484 LYS . 50898 1 85 485 ALA . 50898 1 86 486 GLY . 50898 1 87 487 LEU . 50898 1 88 488 ILE . 50898 1 89 489 ARG . 50898 1 90 490 HIS . 50898 1 91 491 THR . 50898 1 92 492 VAL . 50898 1 93 493 ASN . 50898 1 94 494 LYS . 50898 1 95 495 ILE . 50898 1 96 496 THR . 50898 1 97 497 PHE . 50898 1 98 498 SER . 50898 1 99 499 GLU . 50898 1 100 500 GLN . 50898 1 101 501 CYS . 50898 1 102 502 TYR . 50898 1 103 503 TYR . 50898 1 104 504 VAL . 50898 1 105 505 PHE . 50898 1 106 506 GLY . 50898 1 107 507 ASP . 50898 1 108 508 LEU . 50898 1 109 509 SER . 50898 1 110 510 GLY . 50898 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 . SER 1 1 50898 1 . ILE 2 2 50898 1 . THR 3 3 50898 1 . SER 4 4 50898 1 . GLY 5 5 50898 1 . SER 6 6 50898 1 . SER 7 7 50898 1 . LEU 8 8 50898 1 . PRO 9 9 50898 1 . ASP 10 10 50898 1 . GLY 11 11 50898 1 . CYS 12 12 50898 1 . GLU 13 13 50898 1 . GLY 14 14 50898 1 . ARG 15 15 50898 1 . GLY 16 16 50898 1 . LEU 17 17 50898 1 . GLU 18 18 50898 1 . VAL 19 19 50898 1 . HIS 20 20 50898 1 . THR 21 21 50898 1 . ASP 22 22 50898 1 . MET 23 23 50898 1 . ALA 24 24 50898 1 . SER 25 25 50898 1 . VAL 26 26 50898 1 . THR 27 27 50898 1 . LYS 28 28 50898 1 . ALA 29 29 50898 1 . MET 30 30 50898 1 . ALA 31 31 50898 1 . ALA 32 32 50898 1 . PRO 33 33 50898 1 . GLU 34 34 50898 1 . SER 35 35 50898 1 . GLY 36 36 50898 1 . LEU 37 37 50898 1 . GLU 38 38 50898 1 . VAL 39 39 50898 1 . ARG 40 40 50898 1 . ASP 41 41 50898 1 . ARG 42 42 50898 1 . MET 43 43 50898 1 . TRP 44 44 50898 1 . LEU 45 45 50898 1 . LYS 46 46 50898 1 . ILE 47 47 50898 1 . THR 48 48 50898 1 . ILE 49 49 50898 1 . PRO 50 50 50898 1 . ASN 51 51 50898 1 . ALA 52 52 50898 1 . PHE 53 53 50898 1 . LEU 54 54 50898 1 . GLY 55 55 50898 1 . SER 56 56 50898 1 . ASP 57 57 50898 1 . VAL 58 58 50898 1 . VAL 59 59 50898 1 . ASP 60 60 50898 1 . TRP 61 61 50898 1 . LEU 62 62 50898 1 . TYR 63 63 50898 1 . HIS 64 64 50898 1 . HIS 65 65 50898 1 . VAL 66 66 50898 1 . GLU 67 67 50898 1 . GLY 68 68 50898 1 . PHE 69 69 50898 1 . PRO 70 70 50898 1 . GLU 71 71 50898 1 . ARG 72 72 50898 1 . ARG 73 73 50898 1 . GLU 74 74 50898 1 . ALA 75 75 50898 1 . ARG 76 76 50898 1 . LYS 77 77 50898 1 . TYR 78 78 50898 1 . ALA 79 79 50898 1 . SER 80 80 50898 1 . GLY 81 81 50898 1 . LEU 82 82 50898 1 . LEU 83 83 50898 1 . LYS 84 84 50898 1 . ALA 85 85 50898 1 . GLY 86 86 50898 1 . LEU 87 87 50898 1 . ILE 88 88 50898 1 . ARG 89 89 50898 1 . HIS 90 90 50898 1 . THR 91 91 50898 1 . VAL 92 92 50898 1 . ASN 93 93 50898 1 . LYS 94 94 50898 1 . ILE 95 95 50898 1 . THR 96 96 50898 1 . PHE 97 97 50898 1 . SER 98 98 50898 1 . GLU 99 99 50898 1 . GLN 100 100 50898 1 . CYS 101 101 50898 1 . TYR 102 102 50898 1 . TYR 103 103 50898 1 . VAL 104 104 50898 1 . PHE 105 105 50898 1 . GLY 106 106 50898 1 . ASP 107 107 50898 1 . LEU 108 108 50898 1 . SER 109 109 50898 1 . GLY 110 110 50898 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50898 _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 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 50898 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50898 _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 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21- CodonPlus(DE3)-RIL' . . plasmid . . 'pETM-11, EMBL' . . . 50898 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50898 _Sample.ID 1 _Sample.Name 13C,15N _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 'DVL2 DEP S418E mutant' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 350 . . uM . . . . 50898 1 2 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 50898 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 50898 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50898 _Sample.ID 2 _Sample.Name '15N XNOE' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 'DVL2 DEP S418E mutant' '[U-100% 15N]' . . 1 $entity_1 . . 330 . . uM . . . . 50898 2 2 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 50898 2 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 50898 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 50898 _Sample.ID 3 _Sample.Name '15N T2' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 'DVL2 DEP S418E mutant' '[U-100% 15N]' . . 1 $entity_1 . . 400 . . uM . . . . 50898 3 2 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 50898 3 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 50898 3 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 50898 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'double labelled' _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' 200 . mM 50898 1 pH 6.7 . pH 50898 1 pressure 1 . atm 50898 1 temperature 283 . K 50898 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 50898 _Sample_condition_list.ID 2 _Sample_condition_list.Name '15N XNOE' _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' 200 . mM 50898 2 pH 6.7 . pH 50898 2 pressure 1 . atm 50898 2 temperature 283 . K 50898 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 50898 _Sample_condition_list.ID 3 _Sample_condition_list.Name '15N T2' _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' 200 . mM 50898 3 pH 6.7 . pH 50898 3 pressure 1 . atm 50898 3 temperature 293 . K 50898 3 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50898 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50898 1 processing . 50898 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50898 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version 1.3 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 50898 2 'peak picking' . 50898 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50898 _Software.ID 3 _Software.Type . _Software.Name MARS _Software.Version 1.1 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50898 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 50898 _Software.ID 4 _Software.Type . _Software.Name TALOS+ _Software.Version 3.8 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 50898 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50898 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Av3 800' _NMR_spectrometer.Details '5mm TCI cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 50898 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Bruker Av3 600' _NMR_spectrometer.Details '5mm TCI cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 50898 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name 'Bruker Av1 600' _NMR_spectrometer.Details '5mm TCI cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE I' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_4 _NMR_spectrometer.Entry_ID 50898 _NMR_spectrometer.ID 4 _NMR_spectrometer.Name 'Bruker Av2+ 700' _NMR_spectrometer.Details '5mm TCI cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50898 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50898 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 50898 1 3 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50898 1 4 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50898 1 5 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50898 1 6 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50898 1 7 '3D (H)CCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50898 1 8 '1H-15N heteronoe' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50898 1 9 'T2/R2 relaxation' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 50898 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 50898 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'backbone resonances' _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 . . . . . 50898 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50898 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 50898 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50898 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'backbone resonances' _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 $chem_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' . . . 50898 1 2 '2D 1H-13C HSQC' . . . 50898 1 3 '3D HN(CA)CO' . . . 50898 1 5 '3D HNCACB' . . . 50898 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 50898 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 2 2 ILE HA H 1 4.316 0.11 . 1 . . . . . 402 ILE HA . 50898 1 2 . 1 . 1 2 2 ILE C C 13 176.791 0.03 . 1 . . . . . 402 ILE C . 50898 1 3 . 1 . 1 2 2 ILE CA C 13 61.619 0.13 . 1 . . . . . 402 ILE CA . 50898 1 4 . 1 . 1 2 2 ILE CB C 13 38.754 0.07 . 1 . . . . . 402 ILE CB . 50898 1 5 . 1 . 1 3 3 THR H H 1 8.386 0.01 . 1 . . . . . 403 THR H . 50898 1 6 . 1 . 1 3 3 THR HA H 1 4.405 0.11 . 1 . . . . . 403 THR HA . 50898 1 7 . 1 . 1 3 3 THR C C 13 174.837 0.03 . 1 . . . . . 403 THR C . 50898 1 8 . 1 . 1 3 3 THR CA C 13 61.787 0.13 . 1 . . . . . 403 THR CA . 50898 1 9 . 1 . 1 3 3 THR CB C 13 69.784 0.13 . 1 . . . . . 403 THR CB . 50898 1 10 . 1 . 1 3 3 THR N N 15 118.154 0.03 . 1 . . . . . 403 THR N . 50898 1 11 . 1 . 1 4 4 SER H H 1 8.435 0.01 . 1 . . . . . 404 SER H . 50898 1 12 . 1 . 1 4 4 SER HA H 1 4.473 0.11 . 1 . . . . . 404 SER HA . 50898 1 13 . 1 . 1 4 4 SER C C 13 175.247 0.03 . 1 . . . . . 404 SER C . 50898 1 14 . 1 . 1 4 4 SER CA C 13 58.674 0.13 . 1 . . . . . 404 SER CA . 50898 1 15 . 1 . 1 4 4 SER CB C 13 63.957 0.07 . 1 . . . . . 404 SER CB . 50898 1 16 . 1 . 1 4 4 SER N N 15 118.824 0.03 . 1 . . . . . 404 SER N . 50898 1 17 . 1 . 1 5 5 GLY H H 1 8.556 0.01 . 1 . . . . . 405 GLY H . 50898 1 18 . 1 . 1 5 5 GLY HA2 H 1 4.016 0.11 . 2 . . . . . 405 GLY HA2 . 50898 1 19 . 1 . 1 5 5 GLY HA3 H 1 4.002 0.11 . 2 . . . . . 405 GLY HA3 . 50898 1 20 . 1 . 1 5 5 GLY C C 13 174.360 0.03 . 1 . . . . . 405 GLY C . 50898 1 21 . 1 . 1 5 5 GLY CA C 13 45.345 0.13 . 1 . . . . . 405 GLY CA . 50898 1 22 . 1 . 1 5 5 GLY N N 15 111.392 0.03 . 1 . . . . . 405 GLY N . 50898 1 23 . 1 . 1 6 6 SER H H 1 8.281 0.01 . 1 . . . . . 406 SER H . 50898 1 24 . 1 . 1 6 6 SER HA H 1 4.517 0.11 . 1 . . . . . 406 SER HA . 50898 1 25 . 1 . 1 6 6 SER C C 13 174.708 0.03 . 1 . . . . . 406 SER C . 50898 1 26 . 1 . 1 6 6 SER CA C 13 58.090 0.13 . 1 . . . . . 406 SER CA . 50898 1 27 . 1 . 1 6 6 SER CB C 13 64.149 0.07 . 1 . . . . . 406 SER CB . 50898 1 28 . 1 . 1 6 6 SER N N 15 115.648 0.03 . 1 . . . . . 406 SER N . 50898 1 29 . 1 . 1 7 7 SER H H 1 8.474 0.01 . 1 . . . . . 407 SER H . 50898 1 30 . 1 . 1 7 7 SER HA H 1 4.484 0.11 . 1 . . . . . 407 SER HA . 50898 1 31 . 1 . 1 7 7 SER C C 13 174.259 0.03 . 1 . . . . . 407 SER C . 50898 1 32 . 1 . 1 7 7 SER CA C 13 58.344 0.13 . 1 . . . . . 407 SER CA . 50898 1 33 . 1 . 1 7 7 SER CB C 13 63.985 0.07 . 1 . . . . . 407 SER CB . 50898 1 34 . 1 . 1 7 7 SER N N 15 118.211 0.03 . 1 . . . . . 407 SER N . 50898 1 35 . 1 . 1 8 8 LEU H H 1 8.347 0.01 . 1 . . . . . 408 LEU H . 50898 1 36 . 1 . 1 8 8 LEU HA H 1 4.614 0.11 . 1 . . . . . 408 LEU HA . 50898 1 37 . 1 . 1 8 8 LEU C C 13 175.511 0.03 . 1 . . . . . 408 LEU C . 50898 1 38 . 1 . 1 8 8 LEU CA C 13 53.139 0.13 . 1 . . . . . 408 LEU CA . 50898 1 39 . 1 . 1 8 8 LEU CB C 13 41.658 0.07 . 1 . . . . . 408 LEU CB . 50898 1 40 . 1 . 1 8 8 LEU N N 15 125.085 0.03 . 1 . . . . . 408 LEU N . 50898 1 41 . 1 . 1 9 9 PRO HA H 1 4.408 0.11 . 1 . . . . . 409 PRO HA . 50898 1 42 . 1 . 1 9 9 PRO C C 13 176.864 0.03 . 1 . . . . . 409 PRO C . 50898 1 43 . 1 . 1 9 9 PRO CA C 13 63.196 0.13 . 1 . . . . . 409 PRO CA . 50898 1 44 . 1 . 1 9 9 PRO CB C 13 31.961 0.07 . 1 . . . . . 409 PRO CB . 50898 1 45 . 1 . 1 10 10 ASP H H 1 8.487 0.01 . 1 . . . . . 410 ASP H . 50898 1 46 . 1 . 1 10 10 ASP HA H 1 4.537 0.11 . 1 . . . . . 410 ASP HA . 50898 1 47 . 1 . 1 10 10 ASP C C 13 177.252 0.03 . 1 . . . . . 410 ASP C . 50898 1 48 . 1 . 1 10 10 ASP CA C 13 54.521 0.13 . 1 . . . . . 410 ASP CA . 50898 1 49 . 1 . 1 10 10 ASP CB C 13 41.138 0.07 . 1 . . . . . 410 ASP CB . 50898 1 50 . 1 . 1 10 10 ASP N N 15 120.548 0.03 . 1 . . . . . 410 ASP N . 50898 1 51 . 1 . 1 11 11 GLY H H 1 8.504 0.01 . 1 . . . . . 411 GLY H . 50898 1 52 . 1 . 1 11 11 GLY HA2 H 1 3.943 0.11 . 2 . . . . . 411 GLY HA2 . 50898 1 53 . 1 . 1 11 11 GLY HA3 H 1 3.932 0.11 . 2 . . . . . 411 GLY HA3 . 50898 1 54 . 1 . 1 11 11 GLY C C 13 174.798 0.03 . 1 . . . . . 411 GLY C . 50898 1 55 . 1 . 1 11 11 GLY CA C 13 45.573 0.13 . 1 . . . . . 411 GLY CA . 50898 1 56 . 1 . 1 11 11 GLY N N 15 109.870 0.03 . 1 . . . . . 411 GLY N . 50898 1 57 . 1 . 1 12 12 CYS H H 1 8.268 0.01 . 1 . . . . . 412 CYS H . 50898 1 58 . 1 . 1 12 12 CYS HA H 1 4.476 0.11 . 1 . . . . . 412 CYS HA . 50898 1 59 . 1 . 1 12 12 CYS C C 13 175.022 0.03 . 1 . . . . . 412 CYS C . 50898 1 60 . 1 . 1 12 12 CYS CA C 13 58.979 0.13 . 1 . . . . . 412 CYS CA . 50898 1 61 . 1 . 1 12 12 CYS CB C 13 28.070 0.07 . 1 . . . . . 412 CYS CB . 50898 1 62 . 1 . 1 12 12 CYS N N 15 118.735 0.03 . 1 . . . . . 412 CYS N . 50898 1 63 . 1 . 1 13 13 GLU H H 1 8.755 0.01 . 1 . . . . . 413 GLU H . 50898 1 64 . 1 . 1 13 13 GLU HA H 1 4.253 0.11 . 1 . . . . . 413 GLU HA . 50898 1 65 . 1 . 1 13 13 GLU C C 13 177.201 0.03 . 1 . . . . . 413 GLU C . 50898 1 66 . 1 . 1 13 13 GLU CA C 13 57.116 0.13 . 1 . . . . . 413 GLU CA . 50898 1 67 . 1 . 1 13 13 GLU CB C 13 29.796 0.07 . 1 . . . . . 413 GLU CB . 50898 1 68 . 1 . 1 13 13 GLU N N 15 123.179 0.03 . 1 . . . . . 413 GLU N . 50898 1 69 . 1 . 1 14 14 GLY H H 1 8.555 0.01 . 1 . . . . . 414 GLY H . 50898 1 70 . 1 . 1 14 14 GLY HA2 H 1 3.938 0.11 . 2 . . . . . 414 GLY HA2 . 50898 1 71 . 1 . 1 14 14 GLY HA3 H 1 3.935 0.11 . 2 . . . . . 414 GLY HA3 . 50898 1 72 . 1 . 1 14 14 GLY C C 13 174.439 0.03 . 1 . . . . . 414 GLY C . 50898 1 73 . 1 . 1 14 14 GLY CA C 13 45.497 0.13 . 1 . . . . . 414 GLY CA . 50898 1 74 . 1 . 1 14 14 GLY N N 15 110.069 0.03 . 1 . . . . . 414 GLY N . 50898 1 75 . 1 . 1 15 15 ARG H H 1 8.274 0.01 . 1 . . . . . 415 ARG H . 50898 1 76 . 1 . 1 15 15 ARG HA H 1 4.362 0.11 . 1 . . . . . 415 ARG HA . 50898 1 77 . 1 . 1 15 15 ARG C C 13 176.988 0.03 . 1 . . . . . 415 ARG C . 50898 1 78 . 1 . 1 15 15 ARG CA C 13 56.136 0.13 . 1 . . . . . 415 ARG CA . 50898 1 79 . 1 . 1 15 15 ARG CB C 13 30.810 0.07 . 1 . . . . . 415 ARG CB . 50898 1 80 . 1 . 1 15 15 ARG N N 15 120.494 0.03 . 1 . . . . . 415 ARG N . 50898 1 81 . 1 . 1 16 16 GLY H H 1 8.565 0.01 . 1 . . . . . 416 GLY H . 50898 1 82 . 1 . 1 16 16 GLY HA2 H 1 4.128 0.11 . 2 . . . . . 416 GLY HA2 . 50898 1 83 . 1 . 1 16 16 GLY HA3 H 1 3.874 0.11 . 2 . . . . . 416 GLY HA3 . 50898 1 84 . 1 . 1 16 16 GLY C C 13 174.062 0.03 . 1 . . . . . 416 GLY C . 50898 1 85 . 1 . 1 16 16 GLY CA C 13 45.214 0.13 . 1 . . . . . 416 GLY CA . 50898 1 86 . 1 . 1 16 16 GLY N N 15 110.041 0.03 . 1 . . . . . 416 GLY N . 50898 1 87 . 1 . 1 17 17 LEU H H 1 8.257 0.01 . 1 . . . . . 417 LEU H . 50898 1 88 . 1 . 1 17 17 LEU HA H 1 4.366 0.11 . 1 . . . . . 417 LEU HA . 50898 1 89 . 1 . 1 17 17 LEU C C 13 176.780 0.03 . 1 . . . . . 417 LEU C . 50898 1 90 . 1 . 1 17 17 LEU CA C 13 54.919 0.13 . 1 . . . . . 417 LEU CA . 50898 1 91 . 1 . 1 17 17 LEU CB C 13 43.138 0.07 . 1 . . . . . 417 LEU CB . 50898 1 92 . 1 . 1 17 17 LEU N N 15 120.934 0.03 . 1 . . . . . 417 LEU N . 50898 1 93 . 1 . 1 18 18 GLU H H 1 8.671 0.01 . 1 . . . . . 418 GLU H . 50898 1 94 . 1 . 1 18 18 GLU HA H 1 4.367 0.11 . 1 . . . . . 418 GLU HA . 50898 1 95 . 1 . 1 18 18 GLU C C 13 177.044 0.03 . 1 . . . . . 418 GLU C . 50898 1 96 . 1 . 1 18 18 GLU CA C 13 55.929 0.13 . 1 . . . . . 418 GLU CA . 50898 1 97 . 1 . 1 18 18 GLU CB C 13 31.303 0.07 . 1 . . . . . 418 GLU CB . 50898 1 98 . 1 . 1 18 18 GLU N N 15 122.701 0.03 . 1 . . . . . 418 GLU N . 50898 1 99 . 1 . 1 19 19 VAL H H 1 7.780 0.01 . 1 . . . . . 419 VAL H . 50898 1 100 . 1 . 1 19 19 VAL HA H 1 3.595 0.11 . 1 . . . . . 419 VAL HA . 50898 1 101 . 1 . 1 19 19 VAL CA C 13 64.122 0.13 . 1 . . . . . 419 VAL CA . 50898 1 102 . 1 . 1 19 19 VAL N N 15 118.201 0.03 . 1 . . . . . 419 VAL N . 50898 1 103 . 1 . 1 21 21 THR H H 1 8.185 0.01 . 1 . . . . . 421 THR H . 50898 1 104 . 1 . 1 21 21 THR HA H 1 4.169 0.11 . 1 . . . . . 421 THR HA . 50898 1 105 . 1 . 1 21 21 THR C C 13 173.855 0.03 . 1 . . . . . 421 THR C . 50898 1 106 . 1 . 1 21 21 THR CA C 13 63.762 0.13 . 1 . . . . . 421 THR CA . 50898 1 107 . 1 . 1 21 21 THR CB C 13 69.016 0.13 . 1 . . . . . 421 THR CB . 50898 1 108 . 1 . 1 21 21 THR N N 15 118.791 0.03 . 1 . . . . . 421 THR N . 50898 1 109 . 1 . 1 22 22 ASP H H 1 8.546 0.01 . 1 . . . . . 422 ASP H . 50898 1 110 . 1 . 1 22 22 ASP HA H 1 4.615 0.11 . 1 . . . . . 422 ASP HA . 50898 1 111 . 1 . 1 22 22 ASP C C 13 176.701 0.03 . 1 . . . . . 422 ASP C . 50898 1 112 . 1 . 1 22 22 ASP CA C 13 54.766 0.13 . 1 . . . . . 422 ASP CA . 50898 1 113 . 1 . 1 22 22 ASP CB C 13 41.850 0.07 . 1 . . . . . 422 ASP CB . 50898 1 114 . 1 . 1 22 22 ASP N N 15 124.586 0.03 . 1 . . . . . 422 ASP N . 50898 1 115 . 1 . 1 23 23 MET H H 1 8.770 0.01 . 1 . . . . . 423 MET H . 50898 1 116 . 1 . 1 23 23 MET HA H 1 4.223 0.11 . 1 . . . . . 423 MET HA . 50898 1 117 . 1 . 1 23 23 MET C C 13 179.469 0.03 . 1 . . . . . 423 MET C . 50898 1 118 . 1 . 1 23 23 MET CA C 13 59.932 0.13 . 1 . . . . . 423 MET CA . 50898 1 119 . 1 . 1 23 23 MET CB C 13 33.495 0.07 . 1 . . . . . 423 MET CB . 50898 1 120 . 1 . 1 23 23 MET N N 15 122.122 0.03 . 1 . . . . . 423 MET N . 50898 1 121 . 1 . 1 24 24 ALA H H 1 8.786 0.01 . 1 . . . . . 424 ALA H . 50898 1 122 . 1 . 1 24 24 ALA HA H 1 4.073 0.11 . 1 . . . . . 424 ALA HA . 50898 1 123 . 1 . 1 24 24 ALA C C 13 180.053 0.03 . 1 . . . . . 424 ALA C . 50898 1 124 . 1 . 1 24 24 ALA CA C 13 55.947 0.13 . 1 . . . . . 424 ALA CA . 50898 1 125 . 1 . 1 24 24 ALA CB C 13 17.551 0.07 . 1 . . . . . 424 ALA CB . 50898 1 126 . 1 . 1 24 24 ALA N N 15 123.620 0.03 . 1 . . . . . 424 ALA N . 50898 1 127 . 1 . 1 25 25 SER H H 1 8.054 0.01 . 1 . . . . . 425 SER H . 50898 1 128 . 1 . 1 25 25 SER HA H 1 4.178 0.11 . 1 . . . . . 425 SER HA . 50898 1 129 . 1 . 1 25 25 SER C C 13 177.869 0.03 . 1 . . . . . 425 SER C . 50898 1 130 . 1 . 1 25 25 SER CA C 13 62.258 0.13 . 1 . . . . . 425 SER CA . 50898 1 131 . 1 . 1 25 25 SER CB C 13 62.178 0.07 . 1 . . . . . 425 SER CB . 50898 1 132 . 1 . 1 25 25 SER N N 15 116.115 0.03 . 1 . . . . . 425 SER N . 50898 1 133 . 1 . 1 26 26 VAL H H 1 8.002 0.01 . 1 . . . . . 426 VAL H . 50898 1 134 . 1 . 1 26 26 VAL HA H 1 3.675 0.11 . 1 . . . . . 426 VAL HA . 50898 1 135 . 1 . 1 26 26 VAL C C 13 177.426 0.03 . 1 . . . . . 426 VAL C . 50898 1 136 . 1 . 1 26 26 VAL CA C 13 66.988 0.13 . 1 . . . . . 426 VAL CA . 50898 1 137 . 1 . 1 26 26 VAL CB C 13 31.933 0.07 . 1 . . . . . 426 VAL CB . 50898 1 138 . 1 . 1 26 26 VAL N N 15 124.238 0.03 . 1 . . . . . 426 VAL N . 50898 1 139 . 1 . 1 27 27 THR H H 1 8.149 0.01 . 1 . . . . . 427 THR H . 50898 1 140 . 1 . 1 27 27 THR HA H 1 3.663 0.11 . 1 . . . . . 427 THR HA . 50898 1 141 . 1 . 1 27 27 THR C C 13 176.179 0.03 . 1 . . . . . 427 THR C . 50898 1 142 . 1 . 1 27 27 THR CA C 13 68.059 0.13 . 1 . . . . . 427 THR CA . 50898 1 143 . 1 . 1 27 27 THR CB C 13 67.510 0.13 . 1 . . . . . 427 THR CB . 50898 1 144 . 1 . 1 27 27 THR N N 15 115.616 0.03 . 1 . . . . . 427 THR N . 50898 1 145 . 1 . 1 28 28 LYS H H 1 8.222 0.01 . 1 . . . . . 428 LYS H . 50898 1 146 . 1 . 1 28 28 LYS HA H 1 3.610 0.11 . 1 . . . . . 428 LYS HA . 50898 1 147 . 1 . 1 28 28 LYS C C 13 179.183 0.03 . 1 . . . . . 428 LYS C . 50898 1 148 . 1 . 1 28 28 LYS CA C 13 59.934 0.13 . 1 . . . . . 428 LYS CA . 50898 1 149 . 1 . 1 28 28 LYS CB C 13 32.481 0.07 . 1 . . . . . 428 LYS CB . 50898 1 150 . 1 . 1 28 28 LYS N N 15 120.327 0.03 . 1 . . . . . 428 LYS N . 50898 1 151 . 1 . 1 29 29 ALA H H 1 7.530 0.01 . 1 . . . . . 429 ALA H . 50898 1 152 . 1 . 1 29 29 ALA HA H 1 4.113 0.11 . 1 . . . . . 429 ALA HA . 50898 1 153 . 1 . 1 29 29 ALA C C 13 180.502 0.03 . 1 . . . . . 429 ALA C . 50898 1 154 . 1 . 1 29 29 ALA CA C 13 54.906 0.13 . 1 . . . . . 429 ALA CA . 50898 1 155 . 1 . 1 29 29 ALA CB C 13 18.181 0.07 . 1 . . . . . 429 ALA CB . 50898 1 156 . 1 . 1 29 29 ALA N N 15 121.071 0.03 . 1 . . . . . 429 ALA N . 50898 1 157 . 1 . 1 30 30 MET H H 1 7.714 0.01 . 1 . . . . . 430 MET H . 50898 1 158 . 1 . 1 30 30 MET HA H 1 2.589 0.11 . 1 . . . . . 430 MET HA . 50898 1 159 . 1 . 1 30 30 MET C C 13 176.791 0.03 . 1 . . . . . 430 MET C . 50898 1 160 . 1 . 1 30 30 MET CA C 13 59.106 0.13 . 1 . . . . . 430 MET CA . 50898 1 161 . 1 . 1 30 30 MET CB C 13 32.974 0.07 . 1 . . . . . 430 MET CB . 50898 1 162 . 1 . 1 30 30 MET N N 15 119.313 0.03 . 1 . . . . . 430 MET N . 50898 1 163 . 1 . 1 31 31 ALA H H 1 7.415 0.01 . 1 . . . . . 431 ALA H . 50898 1 164 . 1 . 1 31 31 ALA HA H 1 3.646 0.11 . 1 . . . . . 431 ALA HA . 50898 1 165 . 1 . 1 31 31 ALA C C 13 177.302 0.03 . 1 . . . . . 431 ALA C . 50898 1 166 . 1 . 1 31 31 ALA CA C 13 52.095 0.13 . 1 . . . . . 431 ALA CA . 50898 1 167 . 1 . 1 31 31 ALA CB C 13 17.880 0.07 . 1 . . . . . 431 ALA CB . 50898 1 168 . 1 . 1 31 31 ALA N N 15 118.638 0.03 . 1 . . . . . 431 ALA N . 50898 1 169 . 1 . 1 32 32 ALA H H 1 6.918 0.01 . 1 . . . . . 432 ALA H . 50898 1 170 . 1 . 1 32 32 ALA HA H 1 4.345 0.11 . 1 . . . . . 432 ALA HA . 50898 1 171 . 1 . 1 32 32 ALA C C 13 176.269 0.03 . 1 . . . . . 432 ALA C . 50898 1 172 . 1 . 1 32 32 ALA CA C 13 50.953 0.13 . 1 . . . . . 432 ALA CA . 50898 1 173 . 1 . 1 32 32 ALA CB C 13 17.250 0.07 . 1 . . . . . 432 ALA CB . 50898 1 174 . 1 . 1 32 32 ALA N N 15 123.970 0.03 . 1 . . . . . 432 ALA N . 50898 1 175 . 1 . 1 33 33 PRO HA H 1 4.397 0.11 . 1 . . . . . 433 PRO HA . 50898 1 176 . 1 . 1 33 33 PRO C C 13 178.296 0.03 . 1 . . . . . 433 PRO C . 50898 1 177 . 1 . 1 33 33 PRO CA C 13 64.277 0.13 . 1 . . . . . 433 PRO CA . 50898 1 178 . 1 . 1 33 33 PRO CB C 13 31.796 0.07 . 1 . . . . . 433 PRO CB . 50898 1 179 . 1 . 1 34 34 GLU H H 1 8.846 0.01 . 1 . . . . . 434 GLU H . 50898 1 180 . 1 . 1 34 34 GLU HA H 1 4.351 0.11 . 1 . . . . . 434 GLU HA . 50898 1 181 . 1 . 1 34 34 GLU C C 13 177.689 0.03 . 1 . . . . . 434 GLU C . 50898 1 182 . 1 . 1 34 34 GLU CA C 13 56.567 0.13 . 1 . . . . . 434 GLU CA . 50898 1 183 . 1 . 1 34 34 GLU CB C 13 27.249 0.07 . 1 . . . . . 434 GLU CB . 50898 1 184 . 1 . 1 34 34 GLU N N 15 115.930 0.03 . 1 . . . . . 434 GLU N . 50898 1 185 . 1 . 1 35 35 SER H H 1 8.079 0.01 . 1 . . . . . 435 SER H . 50898 1 186 . 1 . 1 35 35 SER HA H 1 4.270 0.11 . 1 . . . . . 435 SER HA . 50898 1 187 . 1 . 1 35 35 SER C C 13 177.111 0.03 . 1 . . . . . 435 SER C . 50898 1 188 . 1 . 1 35 35 SER CA C 13 59.968 0.13 . 1 . . . . . 435 SER CA . 50898 1 189 . 1 . 1 35 35 SER CB C 13 65.001 0.13 . 1 . . . . . 435 SER CB . 50898 1 190 . 1 . 1 35 35 SER N N 15 115.855 0.03 . 1 . . . . . 435 SER N . 50898 1 191 . 1 . 1 36 36 GLY H H 1 8.851 0.01 . 1 . . . . . 436 GLY H . 50898 1 192 . 1 . 1 36 36 GLY C C 13 174.377 0.03 . 1 . . . . . 436 GLY C . 50898 1 193 . 1 . 1 36 36 GLY CA C 13 44.863 0.07 . 1 . . . . . 436 GLY CA . 50898 1 194 . 1 . 1 36 36 GLY N N 15 112.299 0.03 . 1 . . . . . 436 GLY N . 50898 1 195 . 1 . 1 37 37 LEU H H 1 8.008 0.01 . 1 . . . . . 437 LEU H . 50898 1 196 . 1 . 1 37 37 LEU HA H 1 4.395 0.11 . 1 . . . . . 437 LEU HA . 50898 1 197 . 1 . 1 37 37 LEU C C 13 175.960 0.03 . 1 . . . . . 437 LEU C . 50898 1 198 . 1 . 1 37 37 LEU CA C 13 54.328 0.13 . 1 . . . . . 437 LEU CA . 50898 1 199 . 1 . 1 37 37 LEU CB C 13 41.932 0.07 . 1 . . . . . 437 LEU CB . 50898 1 200 . 1 . 1 37 37 LEU N N 15 124.356 0.03 . 1 . . . . . 437 LEU N . 50898 1 201 . 1 . 1 38 38 GLU H H 1 9.028 0.01 . 1 . . . . . 438 GLU H . 50898 1 202 . 1 . 1 38 38 GLU HA H 1 4.255 0.11 . 1 . . . . . 438 GLU HA . 50898 1 203 . 1 . 1 38 38 GLU C C 13 174.719 0.03 . 1 . . . . . 438 GLU C . 50898 1 204 . 1 . 1 38 38 GLU CA C 13 57.430 0.13 . 1 . . . . . 438 GLU CA . 50898 1 205 . 1 . 1 38 38 GLU CB C 13 29.468 0.07 . 1 . . . . . 438 GLU CB . 50898 1 206 . 1 . 1 38 38 GLU N N 15 130.410 0.03 . 1 . . . . . 438 GLU N . 50898 1 207 . 1 . 1 39 39 VAL H H 1 8.309 0.01 . 1 . . . . . 439 VAL H . 50898 1 208 . 1 . 1 39 39 VAL HA H 1 4.617 0.11 . 1 . . . . . 439 VAL HA . 50898 1 209 . 1 . 1 39 39 VAL C C 13 175.960 0.03 . 1 . . . . . 439 VAL C . 50898 1 210 . 1 . 1 39 39 VAL CA C 13 61.201 0.13 . 1 . . . . . 439 VAL CA . 50898 1 211 . 1 . 1 39 39 VAL CB C 13 33.906 0.07 . 1 . . . . . 439 VAL CB . 50898 1 212 . 1 . 1 39 39 VAL N N 15 127.958 0.03 . 1 . . . . . 439 VAL N . 50898 1 213 . 1 . 1 40 40 ARG H H 1 9.056 0.01 . 1 . . . . . 440 ARG H . 50898 1 214 . 1 . 1 40 40 ARG HA H 1 4.885 0.11 . 1 . . . . . 440 ARG HA . 50898 1 215 . 1 . 1 40 40 ARG C C 13 175.202 0.03 . 1 . . . . . 440 ARG C . 50898 1 216 . 1 . 1 40 40 ARG CA C 13 55.018 0.13 . 1 . . . . . 440 ARG CA . 50898 1 217 . 1 . 1 40 40 ARG CB C 13 33.056 0.07 . 1 . . . . . 440 ARG CB . 50898 1 218 . 1 . 1 40 40 ARG N N 15 122.142 0.03 . 1 . . . . . 440 ARG N . 50898 1 219 . 1 . 1 41 41 ASP H H 1 8.879 0.01 . 1 . . . . . 441 ASP H . 50898 1 220 . 1 . 1 41 41 ASP HA H 1 5.026 0.11 . 1 . . . . . 441 ASP HA . 50898 1 221 . 1 . 1 41 41 ASP C C 13 176.595 0.03 . 1 . . . . . 441 ASP C . 50898 1 222 . 1 . 1 41 41 ASP CA C 13 54.842 0.13 . 1 . . . . . 441 ASP CA . 50898 1 223 . 1 . 1 41 41 ASP CB C 13 39.960 0.07 . 1 . . . . . 441 ASP CB . 50898 1 224 . 1 . 1 41 41 ASP N N 15 124.145 0.03 . 1 . . . . . 441 ASP N . 50898 1 225 . 1 . 1 42 42 ARG H H 1 8.853 0.01 . 1 . . . . . 442 ARG H . 50898 1 226 . 1 . 1 42 42 ARG HA H 1 4.571 0.11 . 1 . . . . . 442 ARG HA . 50898 1 227 . 1 . 1 42 42 ARG C C 13 174.781 0.03 . 1 . . . . . 442 ARG C . 50898 1 228 . 1 . 1 42 42 ARG CA C 13 52.860 0.13 . 1 . . . . . 442 ARG CA . 50898 1 229 . 1 . 1 42 42 ARG CB C 13 32.700 0.07 . 1 . . . . . 442 ARG CB . 50898 1 230 . 1 . 1 42 42 ARG N N 15 121.872 0.03 . 1 . . . . . 442 ARG N . 50898 1 231 . 1 . 1 43 43 MET H H 1 8.511 0.01 . 1 . . . . . 443 MET H . 50898 1 232 . 1 . 1 43 43 MET HA H 1 5.086 0.11 . 1 . . . . . 443 MET HA . 50898 1 233 . 1 . 1 43 43 MET C C 13 175.646 0.03 . 1 . . . . . 443 MET C . 50898 1 234 . 1 . 1 43 43 MET CA C 13 54.703 0.13 . 1 . . . . . 443 MET CA . 50898 1 235 . 1 . 1 43 43 MET CB C 13 33.385 0.07 . 1 . . . . . 443 MET CB . 50898 1 236 . 1 . 1 43 43 MET N N 15 122.633 0.03 . 1 . . . . . 443 MET N . 50898 1 237 . 1 . 1 44 44 TRP H H 1 8.941 0.01 . 1 . . . . . 444 TRP H . 50898 1 238 . 1 . 1 44 44 TRP HA H 1 4.808 0.11 . 1 . . . . . 444 TRP HA . 50898 1 239 . 1 . 1 44 44 TRP C C 13 174.534 0.03 . 1 . . . . . 444 TRP C . 50898 1 240 . 1 . 1 44 44 TRP CA C 13 56.696 0.13 . 1 . . . . . 444 TRP CA . 50898 1 241 . 1 . 1 44 44 TRP CB C 13 31.248 0.07 . 1 . . . . . 444 TRP CB . 50898 1 242 . 1 . 1 44 44 TRP N N 15 127.578 0.03 . 1 . . . . . 444 TRP N . 50898 1 243 . 1 . 1 45 45 LEU H H 1 8.719 0.01 . 1 . . . . . 445 LEU H . 50898 1 244 . 1 . 1 45 45 LEU HA H 1 3.573 0.11 . 1 . . . . . 445 LEU HA . 50898 1 245 . 1 . 1 45 45 LEU C C 13 176.898 0.03 . 1 . . . . . 445 LEU C . 50898 1 246 . 1 . 1 45 45 LEU CA C 13 56.385 0.13 . 1 . . . . . 445 LEU CA . 50898 1 247 . 1 . 1 45 45 LEU CB C 13 38.700 0.07 . 1 . . . . . 445 LEU CB . 50898 1 248 . 1 . 1 45 45 LEU N N 15 125.092 0.03 . 1 . . . . . 445 LEU N . 50898 1 249 . 1 . 1 46 46 LYS H H 1 8.161 0.01 . 1 . . . . . 446 LYS H . 50898 1 250 . 1 . 1 46 46 LYS HA H 1 4.090 0.11 . 1 . . . . . 446 LYS HA . 50898 1 251 . 1 . 1 46 46 LYS C C 13 176.252 0.03 . 1 . . . . . 446 LYS C . 50898 1 252 . 1 . 1 46 46 LYS CA C 13 57.268 0.13 . 1 . . . . . 446 LYS CA . 50898 1 253 . 1 . 1 46 46 LYS CB C 13 31.193 0.07 . 1 . . . . . 446 LYS CB . 50898 1 254 . 1 . 1 46 46 LYS N N 15 114.301 0.03 . 1 . . . . . 446 LYS N . 50898 1 255 . 1 . 1 47 47 ILE H H 1 8.297 0.01 . 1 . . . . . 447 ILE H . 50898 1 256 . 1 . 1 47 47 ILE HA H 1 4.414 0.11 . 1 . . . . . 447 ILE HA . 50898 1 257 . 1 . 1 47 47 ILE C C 13 175.444 0.03 . 1 . . . . . 447 ILE C . 50898 1 258 . 1 . 1 47 47 ILE CA C 13 60.045 0.13 . 1 . . . . . 447 ILE CA . 50898 1 259 . 1 . 1 47 47 ILE CB C 13 40.152 0.07 . 1 . . . . . 447 ILE CB . 50898 1 260 . 1 . 1 47 47 ILE N N 15 121.574 0.03 . 1 . . . . . 447 ILE N . 50898 1 261 . 1 . 1 48 48 THR H H 1 8.453 0.01 . 1 . . . . . 448 THR H . 50898 1 262 . 1 . 1 48 48 THR HA H 1 4.737 0.11 . 1 . . . . . 448 THR HA . 50898 1 263 . 1 . 1 48 48 THR C C 13 174.326 0.03 . 1 . . . . . 448 THR C . 50898 1 264 . 1 . 1 48 48 THR CA C 13 62.551 0.13 . 1 . . . . . 448 THR CA . 50898 1 265 . 1 . 1 48 48 THR CB C 13 69.554 0.13 . 1 . . . . . 448 THR CB . 50898 1 266 . 1 . 1 48 48 THR N N 15 121.113 0.03 . 1 . . . . . 448 THR N . 50898 1 267 . 1 . 1 49 49 ILE H H 1 9.324 0.01 . 1 . . . . . 449 ILE H . 50898 1 268 . 1 . 1 49 49 ILE HA H 1 4.429 0.11 . 1 . . . . . 449 ILE HA . 50898 1 269 . 1 . 1 49 49 ILE C C 13 173.405 0.03 . 1 . . . . . 449 ILE C . 50898 1 270 . 1 . 1 49 49 ILE CA C 13 57.692 0.13 . 1 . . . . . 449 ILE CA . 50898 1 271 . 1 . 1 49 49 ILE CB C 13 39.220 0.07 . 1 . . . . . 449 ILE CB . 50898 1 272 . 1 . 1 49 49 ILE N N 15 130.755 0.03 . 1 . . . . . 449 ILE N . 50898 1 273 . 1 . 1 50 50 PRO HA H 1 4.496 0.11 . 1 . . . . . 450 PRO HA . 50898 1 274 . 1 . 1 50 50 PRO C C 13 177.347 0.03 . 1 . . . . . 450 PRO C . 50898 1 275 . 1 . 1 50 50 PRO CA C 13 61.926 0.13 . 1 . . . . . 450 PRO CA . 50898 1 276 . 1 . 1 50 50 PRO CB C 13 32.399 0.07 . 1 . . . . . 450 PRO CB . 50898 1 277 . 1 . 1 51 51 ASN H H 1 8.719 0.01 . 1 . . . . . 451 ASN H . 50898 1 278 . 1 . 1 51 51 ASN HA H 1 3.857 0.11 . 1 . . . . . 451 ASN HA . 50898 1 279 . 1 . 1 51 51 ASN C C 13 171.940 0.03 . 1 . . . . . 451 ASN C . 50898 1 280 . 1 . 1 51 51 ASN CA C 13 54.786 0.13 . 1 . . . . . 451 ASN CA . 50898 1 281 . 1 . 1 51 51 ASN CB C 13 38.097 0.07 . 1 . . . . . 451 ASN CB . 50898 1 282 . 1 . 1 51 51 ASN N N 15 115.770 0.03 . 1 . . . . . 451 ASN N . 50898 1 283 . 1 . 1 52 52 ALA H H 1 7.656 0.01 . 1 . . . . . 452 ALA H . 50898 1 284 . 1 . 1 52 52 ALA HA H 1 5.226 0.11 . 1 . . . . . 452 ALA HA . 50898 1 285 . 1 . 1 52 52 ALA C C 13 178.279 0.03 . 1 . . . . . 452 ALA C . 50898 1 286 . 1 . 1 52 52 ALA CA C 13 50.383 0.13 . 1 . . . . . 452 ALA CA . 50898 1 287 . 1 . 1 52 52 ALA CB C 13 22.674 0.07 . 1 . . . . . 452 ALA CB . 50898 1 288 . 1 . 1 52 52 ALA N N 15 119.282 0.03 . 1 . . . . . 452 ALA N . 50898 1 289 . 1 . 1 53 53 PHE H H 1 8.487 0.01 . 1 . . . . . 453 PHE H . 50898 1 290 . 1 . 1 53 53 PHE HA H 1 5.244 0.11 . 1 . . . . . 453 PHE HA . 50898 1 291 . 1 . 1 53 53 PHE C C 13 174.629 0.03 . 1 . . . . . 453 PHE C . 50898 1 292 . 1 . 1 53 53 PHE CA C 13 54.418 0.13 . 1 . . . . . 453 PHE CA . 50898 1 293 . 1 . 1 53 53 PHE CB C 13 40.782 0.07 . 1 . . . . . 453 PHE CB . 50898 1 294 . 1 . 1 53 53 PHE N N 15 116.170 0.03 . 1 . . . . . 453 PHE N . 50898 1 295 . 1 . 1 54 54 LEU H H 1 9.536 0.01 . 1 . . . . . 454 LEU H . 50898 1 296 . 1 . 1 54 54 LEU HA H 1 4.317 0.11 . 1 . . . . . 454 LEU HA . 50898 1 297 . 1 . 1 54 54 LEU C C 13 179.868 0.03 . 1 . . . . . 454 LEU C . 50898 1 298 . 1 . 1 54 54 LEU CA C 13 54.409 0.13 . 1 . . . . . 454 LEU CA . 50898 1 299 . 1 . 1 54 54 LEU CB C 13 44.562 0.07 . 1 . . . . . 454 LEU CB . 50898 1 300 . 1 . 1 54 54 LEU N N 15 124.132 0.03 . 1 . . . . . 454 LEU N . 50898 1 301 . 1 . 1 55 55 GLY H H 1 9.292 0.01 . 1 . . . . . 455 GLY H . 50898 1 302 . 1 . 1 55 55 GLY HA2 H 1 4.087 0.11 . 2 . . . . . 455 GLY HA2 . 50898 1 303 . 1 . 1 55 55 GLY HA3 H 1 3.894 0.11 . 2 . . . . . 455 GLY HA3 . 50898 1 304 . 1 . 1 55 55 GLY C C 13 176.314 0.03 . 1 . . . . . 455 GLY C . 50898 1 305 . 1 . 1 55 55 GLY CA C 13 49.624 0.13 . 1 . . . . . 455 GLY CA . 50898 1 306 . 1 . 1 55 55 GLY N N 15 112.441 0.03 . 1 . . . . . 455 GLY N . 50898 1 307 . 1 . 1 56 56 SER H H 1 9.025 0.01 . 1 . . . . . 456 SER H . 50898 1 308 . 1 . 1 56 56 SER HA H 1 3.737 0.11 . 1 . . . . . 456 SER HA . 50898 1 309 . 1 . 1 56 56 SER C C 13 176.269 0.03 . 1 . . . . . 456 SER C . 50898 1 310 . 1 . 1 56 56 SER CA C 13 61.572 0.13 . 1 . . . . . 456 SER CA . 50898 1 311 . 1 . 1 56 56 SER CB C 13 62.314 0.07 . 1 . . . . . 456 SER CB . 50898 1 312 . 1 . 1 56 56 SER N N 15 117.759 0.03 . 1 . . . . . 456 SER N . 50898 1 313 . 1 . 1 57 57 ASP H H 1 6.919 0.01 . 1 . . . . . 457 ASP H . 50898 1 314 . 1 . 1 57 57 ASP HA H 1 4.679 0.11 . 1 . . . . . 457 ASP HA . 50898 1 315 . 1 . 1 57 57 ASP C C 13 179.879 0.03 . 1 . . . . . 457 ASP C . 50898 1 316 . 1 . 1 57 57 ASP CA C 13 57.053 0.13 . 1 . . . . . 457 ASP CA . 50898 1 317 . 1 . 1 57 57 ASP CB C 13 39.905 0.07 . 1 . . . . . 457 ASP CB . 50898 1 318 . 1 . 1 57 57 ASP N N 15 120.769 0.03 . 1 . . . . . 457 ASP N . 50898 1 319 . 1 . 1 58 58 VAL H H 1 7.998 0.01 . 1 . . . . . 458 VAL H . 50898 1 320 . 1 . 1 58 58 VAL HA H 1 3.754 0.11 . 1 . . . . . 458 VAL HA . 50898 1 321 . 1 . 1 58 58 VAL C C 13 177.004 0.03 . 1 . . . . . 458 VAL C . 50898 1 322 . 1 . 1 58 58 VAL CA C 13 66.255 0.13 . 1 . . . . . 458 VAL CA . 50898 1 323 . 1 . 1 58 58 VAL CB C 13 31.741 0.07 . 1 . . . . . 458 VAL CB . 50898 1 324 . 1 . 1 58 58 VAL N N 15 122.734 0.03 . 1 . . . . . 458 VAL N . 50898 1 325 . 1 . 1 59 59 VAL H H 1 7.867 0.01 . 1 . . . . . 459 VAL H . 50898 1 326 . 1 . 1 59 59 VAL HA H 1 3.233 0.11 . 1 . . . . . 459 VAL HA . 50898 1 327 . 1 . 1 59 59 VAL C C 13 177.661 0.03 . 1 . . . . . 459 VAL C . 50898 1 328 . 1 . 1 59 59 VAL CA C 13 67.957 0.13 . 1 . . . . . 459 VAL CA . 50898 1 329 . 1 . 1 59 59 VAL CB C 13 31.550 0.07 . 1 . . . . . 459 VAL CB . 50898 1 330 . 1 . 1 59 59 VAL N N 15 119.761 0.03 . 1 . . . . . 459 VAL N . 50898 1 331 . 1 . 1 60 60 ASP H H 1 8.338 0.01 . 1 . . . . . 460 ASP H . 50898 1 332 . 1 . 1 60 60 ASP HA H 1 4.419 0.11 . 1 . . . . . 460 ASP HA . 50898 1 333 . 1 . 1 60 60 ASP C C 13 178.290 0.03 . 1 . . . . . 460 ASP C . 50898 1 334 . 1 . 1 60 60 ASP CA C 13 58.041 0.13 . 1 . . . . . 460 ASP CA . 50898 1 335 . 1 . 1 60 60 ASP CB C 13 40.754 0.07 . 1 . . . . . 460 ASP CB . 50898 1 336 . 1 . 1 60 60 ASP N N 15 117.921 0.03 . 1 . . . . . 460 ASP N . 50898 1 337 . 1 . 1 61 61 TRP H H 1 8.656 0.01 . 1 . . . . . 461 TRP H . 50898 1 338 . 1 . 1 61 61 TRP HA H 1 4.219 0.11 . 1 . . . . . 461 TRP HA . 50898 1 339 . 1 . 1 61 61 TRP C C 13 180.705 0.03 . 1 . . . . . 461 TRP C . 50898 1 340 . 1 . 1 61 61 TRP CA C 13 63.342 0.13 . 1 . . . . . 461 TRP CA . 50898 1 341 . 1 . 1 61 61 TRP CB C 13 29.577 0.07 . 1 . . . . . 461 TRP CB . 50898 1 342 . 1 . 1 61 61 TRP N N 15 121.436 0.03 . 1 . . . . . 461 TRP N . 50898 1 343 . 1 . 1 62 62 LEU H H 1 9.021 0.01 . 1 . . . . . 462 LEU H . 50898 1 344 . 1 . 1 62 62 LEU HA H 1 4.029 0.11 . 1 . . . . . 462 LEU HA . 50898 1 345 . 1 . 1 62 62 LEU C C 13 177.712 0.03 . 1 . . . . . 462 LEU C . 50898 1 346 . 1 . 1 62 62 LEU CA C 13 58.228 0.13 . 1 . . . . . 462 LEU CA . 50898 1 347 . 1 . 1 62 62 LEU CB C 13 43.138 0.07 . 1 . . . . . 462 LEU CB . 50898 1 348 . 1 . 1 62 62 LEU N N 15 120.993 0.03 . 1 . . . . . 462 LEU N . 50898 1 349 . 1 . 1 63 63 TYR H H 1 8.416 0.01 . 1 . . . . . 463 TYR H . 50898 1 350 . 1 . 1 63 63 TYR HA H 1 4.384 0.11 . 1 . . . . . 463 TYR HA . 50898 1 351 . 1 . 1 63 63 TYR C C 13 176.802 0.03 . 1 . . . . . 463 TYR C . 50898 1 352 . 1 . 1 63 63 TYR CA C 13 59.131 0.13 . 1 . . . . . 463 TYR CA . 50898 1 353 . 1 . 1 63 63 TYR CB C 13 38.371 0.07 . 1 . . . . . 463 TYR CB . 50898 1 354 . 1 . 1 63 63 TYR N N 15 115.717 0.03 . 1 . . . . . 463 TYR N . 50898 1 355 . 1 . 1 64 64 HIS H H 1 7.768 0.01 . 1 . . . . . 464 HIS H . 50898 1 356 . 1 . 1 64 64 HIS HA H 1 4.258 0.11 . 1 . . . . . 464 HIS HA . 50898 1 357 . 1 . 1 64 64 HIS C C 13 175.893 0.03 . 1 . . . . . 464 HIS C . 50898 1 358 . 1 . 1 64 64 HIS CA C 13 56.679 0.13 . 1 . . . . . 464 HIS CA . 50898 1 359 . 1 . 1 64 64 HIS CB C 13 29.988 0.07 . 1 . . . . . 464 HIS CB . 50898 1 360 . 1 . 1 64 64 HIS N N 15 111.150 0.03 . 1 . . . . . 464 HIS N . 50898 1 361 . 1 . 1 65 65 HIS H H 1 7.985 0.01 . 1 . . . . . 465 HIS H . 50898 1 362 . 1 . 1 65 65 HIS HA H 1 4.343 0.11 . 1 . . . . . 465 HIS HA . 50898 1 363 . 1 . 1 65 65 HIS C C 13 173.304 0.03 . 1 . . . . . 465 HIS C . 50898 1 364 . 1 . 1 65 65 HIS CA C 13 57.071 0.13 . 1 . . . . . 465 HIS CA . 50898 1 365 . 1 . 1 65 65 HIS CB C 13 28.427 0.07 . 1 . . . . . 465 HIS CB . 50898 1 366 . 1 . 1 65 65 HIS N N 15 113.656 0.03 . 1 . . . . . 465 HIS N . 50898 1 367 . 1 . 1 66 66 VAL H H 1 7.890 0.01 . 1 . . . . . 466 VAL H . 50898 1 368 . 1 . 1 66 66 VAL HA H 1 4.011 0.11 . 1 . . . . . 466 VAL HA . 50898 1 369 . 1 . 1 66 66 VAL C C 13 174.321 0.03 . 1 . . . . . 466 VAL C . 50898 1 370 . 1 . 1 66 66 VAL CA C 13 61.342 0.13 . 1 . . . . . 466 VAL CA . 50898 1 371 . 1 . 1 66 66 VAL CB C 13 31.933 0.07 . 1 . . . . . 466 VAL CB . 50898 1 372 . 1 . 1 66 66 VAL N N 15 122.190 0.03 . 1 . . . . . 466 VAL N . 50898 1 373 . 1 . 1 67 67 GLU H H 1 8.365 0.01 . 1 . . . . . 467 GLU H . 50898 1 374 . 1 . 1 67 67 GLU HA H 1 3.944 0.11 . 1 . . . . . 467 GLU HA . 50898 1 375 . 1 . 1 67 67 GLU C C 13 176.712 0.03 . 1 . . . . . 467 GLU C . 50898 1 376 . 1 . 1 67 67 GLU CA C 13 57.332 0.13 . 1 . . . . . 467 GLU CA . 50898 1 377 . 1 . 1 67 67 GLU CB C 13 30.262 0.07 . 1 . . . . . 467 GLU CB . 50898 1 378 . 1 . 1 67 67 GLU N N 15 127.068 0.03 . 1 . . . . . 467 GLU N . 50898 1 379 . 1 . 1 68 68 GLY H H 1 8.425 0.01 . 1 . . . . . 468 GLY H . 50898 1 380 . 1 . 1 68 68 GLY C C 13 175.253 0.03 . 1 . . . . . 468 GLY C . 50898 1 381 . 1 . 1 68 68 GLY CA C 13 45.083 0.07 . 1 . . . . . 468 GLY CA . 50898 1 382 . 1 . 1 68 68 GLY N N 15 108.235 0.03 . 1 . . . . . 468 GLY N . 50898 1 383 . 1 . 1 69 69 PHE H H 1 8.030 0.01 . 1 . . . . . 469 PHE H . 50898 1 384 . 1 . 1 69 69 PHE HA H 1 5.199 0.11 . 1 . . . . . 469 PHE HA . 50898 1 385 . 1 . 1 69 69 PHE CA C 13 54.818 0.13 . 1 . . . . . 469 PHE CA . 50898 1 386 . 1 . 1 69 69 PHE CB C 13 39.001 0.07 . 1 . . . . . 469 PHE CB . 50898 1 387 . 1 . 1 69 69 PHE N N 15 120.158 0.03 . 1 . . . . . 469 PHE N . 50898 1 388 . 1 . 1 70 70 PRO HA H 1 4.514 0.11 . 1 . . . . . 470 PRO HA . 50898 1 389 . 1 . 1 70 70 PRO C C 13 176.404 0.03 . 1 . . . . . 470 PRO C . 50898 1 390 . 1 . 1 70 70 PRO CA C 13 64.514 0.13 . 1 . . . . . 470 PRO CA . 50898 1 391 . 1 . 1 70 70 PRO CB C 13 32.289 0.07 . 1 . . . . . 470 PRO CB . 50898 1 392 . 1 . 1 71 71 GLU H H 1 7.141 0.01 . 1 . . . . . 471 GLU H . 50898 1 393 . 1 . 1 71 71 GLU HA H 1 4.780 0.11 . 1 . . . . . 471 GLU HA . 50898 1 394 . 1 . 1 71 71 GLU C C 13 176.460 0.03 . 1 . . . . . 471 GLU C . 50898 1 395 . 1 . 1 71 71 GLU CA C 13 54.149 0.13 . 1 . . . . . 471 GLU CA . 50898 1 396 . 1 . 1 71 71 GLU CB C 13 32.782 0.07 . 1 . . . . . 471 GLU CB . 50898 1 397 . 1 . 1 71 71 GLU N N 15 110.113 0.03 . 1 . . . . . 471 GLU N . 50898 1 398 . 1 . 1 72 72 ARG H H 1 8.963 0.01 . 1 . . . . . 472 ARG H . 50898 1 399 . 1 . 1 72 72 ARG HA H 1 2.699 0.11 . 1 . . . . . 472 ARG HA . 50898 1 400 . 1 . 1 72 72 ARG C C 13 178.459 0.03 . 1 . . . . . 472 ARG C . 50898 1 401 . 1 . 1 72 72 ARG CA C 13 60.223 0.13 . 1 . . . . . 472 ARG CA . 50898 1 402 . 1 . 1 72 72 ARG CB C 13 29.139 0.07 . 1 . . . . . 472 ARG CB . 50898 1 403 . 1 . 1 72 72 ARG N N 15 126.508 0.03 . 1 . . . . . 472 ARG N . 50898 1 404 . 1 . 1 73 73 ARG H H 1 8.806 0.01 . 1 . . . . . 473 ARG H . 50898 1 405 . 1 . 1 73 73 ARG HA H 1 3.940 0.11 . 1 . . . . . 473 ARG HA . 50898 1 406 . 1 . 1 73 73 ARG C C 13 179.020 0.03 . 1 . . . . . 473 ARG C . 50898 1 407 . 1 . 1 73 73 ARG CA C 13 59.273 0.13 . 1 . . . . . 473 ARG CA . 50898 1 408 . 1 . 1 73 73 ARG CB C 13 29.577 0.07 . 1 . . . . . 473 ARG CB . 50898 1 409 . 1 . 1 73 73 ARG N N 15 117.222 0.03 . 1 . . . . . 473 ARG N . 50898 1 410 . 1 . 1 74 74 GLU H H 1 7.539 0.01 . 1 . . . . . 474 GLU H . 50898 1 411 . 1 . 1 74 74 GLU HA H 1 4.270 0.11 . 1 . . . . . 474 GLU HA . 50898 1 412 . 1 . 1 74 74 GLU C C 13 179.009 0.03 . 1 . . . . . 474 GLU C . 50898 1 413 . 1 . 1 74 74 GLU CA C 13 58.509 0.13 . 1 . . . . . 474 GLU CA . 50898 1 414 . 1 . 1 74 74 GLU CB C 13 29.385 0.07 . 1 . . . . . 474 GLU CB . 50898 1 415 . 1 . 1 74 74 GLU N N 15 118.148 0.03 . 1 . . . . . 474 GLU N . 50898 1 416 . 1 . 1 75 75 ALA H H 1 6.995 0.01 . 1 . . . . . 475 ALA H . 50898 1 417 . 1 . 1 75 75 ALA HA H 1 3.014 0.11 . 1 . . . . . 475 ALA HA . 50898 1 418 . 1 . 1 75 75 ALA C C 13 178.571 0.03 . 1 . . . . . 475 ALA C . 50898 1 419 . 1 . 1 75 75 ALA CA C 13 54.238 0.13 . 1 . . . . . 475 ALA CA . 50898 1 420 . 1 . 1 75 75 ALA CB C 13 17.551 0.07 . 1 . . . . . 475 ALA CB . 50898 1 421 . 1 . 1 75 75 ALA N N 15 124.333 0.03 . 1 . . . . . 475 ALA N . 50898 1 422 . 1 . 1 76 76 ARG H H 1 7.740 0.01 . 1 . . . . . 476 ARG H . 50898 1 423 . 1 . 1 76 76 ARG HA H 1 3.706 0.11 . 1 . . . . . 476 ARG HA . 50898 1 424 . 1 . 1 76 76 ARG C C 13 178.021 0.03 . 1 . . . . . 476 ARG C . 50898 1 425 . 1 . 1 76 76 ARG CA C 13 59.433 0.13 . 1 . . . . . 476 ARG CA . 50898 1 426 . 1 . 1 76 76 ARG CB C 13 29.194 0.07 . 1 . . . . . 476 ARG CB . 50898 1 427 . 1 . 1 76 76 ARG N N 15 119.993 0.03 . 1 . . . . . 476 ARG N . 50898 1 428 . 1 . 1 77 77 LYS H H 1 7.598 0.01 . 1 . . . . . 477 LYS H . 50898 1 429 . 1 . 1 77 77 LYS HA H 1 3.983 0.11 . 1 . . . . . 477 LYS HA . 50898 1 430 . 1 . 1 77 77 LYS C C 13 179.649 0.03 . 1 . . . . . 477 LYS C . 50898 1 431 . 1 . 1 77 77 LYS CA C 13 59.390 0.13 . 1 . . . . . 477 LYS CA . 50898 1 432 . 1 . 1 77 77 LYS CB C 13 32.125 0.07 . 1 . . . . . 477 LYS CB . 50898 1 433 . 1 . 1 77 77 LYS N N 15 119.983 0.03 . 1 . . . . . 477 LYS N . 50898 1 434 . 1 . 1 78 78 TYR H H 1 7.688 0.01 . 1 . . . . . 478 TYR H . 50898 1 435 . 1 . 1 78 78 TYR HA H 1 4.076 0.11 . 1 . . . . . 478 TYR HA . 50898 1 436 . 1 . 1 78 78 TYR C C 13 178.459 0.03 . 1 . . . . . 478 TYR C . 50898 1 437 . 1 . 1 78 78 TYR CA C 13 61.477 0.13 . 1 . . . . . 478 TYR CA . 50898 1 438 . 1 . 1 78 78 TYR CB C 13 38.946 0.07 . 1 . . . . . 478 TYR CB . 50898 1 439 . 1 . 1 78 78 TYR N N 15 123.142 0.03 . 1 . . . . . 478 TYR N . 50898 1 440 . 1 . 1 79 79 ALA H H 1 8.122 0.01 . 1 . . . . . 479 ALA H . 50898 1 441 . 1 . 1 79 79 ALA HA H 1 3.513 0.11 . 1 . . . . . 479 ALA HA . 50898 1 442 . 1 . 1 79 79 ALA C C 13 178.588 0.03 . 1 . . . . . 479 ALA C . 50898 1 443 . 1 . 1 79 79 ALA CA C 13 55.477 0.13 . 1 . . . . . 479 ALA CA . 50898 1 444 . 1 . 1 79 79 ALA CB C 13 17.660 0.07 . 1 . . . . . 479 ALA CB . 50898 1 445 . 1 . 1 79 79 ALA N N 15 122.570 0.03 . 1 . . . . . 479 ALA N . 50898 1 446 . 1 . 1 80 80 SER H H 1 7.633 0.01 . 1 . . . . . 480 SER H . 50898 1 447 . 1 . 1 80 80 SER C C 13 177.476 0.03 . 1 . . . . . 480 SER C . 50898 1 448 . 1 . 1 80 80 SER CA C 13 61.465 0.07 . 1 . . . . . 480 SER CA . 50898 1 449 . 1 . 1 80 80 SER CB C 13 62.259 0.07 . 1 . . . . . 480 SER CB . 50898 1 450 . 1 . 1 80 80 SER N N 15 111.674 0.03 . 1 . . . . . 480 SER N . 50898 1 451 . 1 . 1 81 81 GLY H H 1 7.843 0.01 . 1 . . . . . 481 GLY H . 50898 1 452 . 1 . 1 81 81 GLY HA2 H 1 3.827 0.11 . 2 . . . . . 481 GLY HA2 . 50898 1 453 . 1 . 1 81 81 GLY HA3 H 1 3.814 0.11 . 2 . . . . . 481 GLY HA3 . 50898 1 454 . 1 . 1 81 81 GLY C C 13 176.892 0.03 . 1 . . . . . 481 GLY C . 50898 1 455 . 1 . 1 81 81 GLY CA C 13 46.970 0.13 . 1 . . . . . 481 GLY CA . 50898 1 456 . 1 . 1 81 81 GLY N N 15 111.564 0.03 . 1 . . . . . 481 GLY N . 50898 1 457 . 1 . 1 82 82 LEU H H 1 7.962 0.01 . 1 . . . . . 482 LEU H . 50898 1 458 . 1 . 1 82 82 LEU HA H 1 4.022 0.11 . 1 . . . . . 482 LEU HA . 50898 1 459 . 1 . 1 82 82 LEU C C 13 179.391 0.03 . 1 . . . . . 482 LEU C . 50898 1 460 . 1 . 1 82 82 LEU CA C 13 57.963 0.13 . 1 . . . . . 482 LEU CA . 50898 1 461 . 1 . 1 82 82 LEU CB C 13 41.823 0.07 . 1 . . . . . 482 LEU CB . 50898 1 462 . 1 . 1 82 82 LEU N N 15 123.185 0.03 . 1 . . . . . 482 LEU N . 50898 1 463 . 1 . 1 83 83 LEU H H 1 7.509 0.01 . 1 . . . . . 483 LEU H . 50898 1 464 . 1 . 1 83 83 LEU HA H 1 4.494 0.11 . 1 . . . . . 483 LEU HA . 50898 1 465 . 1 . 1 83 83 LEU C C 13 180.671 0.03 . 1 . . . . . 483 LEU C . 50898 1 466 . 1 . 1 83 83 LEU CA C 13 57.084 0.13 . 1 . . . . . 483 LEU CA . 50898 1 467 . 1 . 1 83 83 LEU CB C 13 42.398 0.07 . 1 . . . . . 483 LEU CB . 50898 1 468 . 1 . 1 83 83 LEU N N 15 120.580 0.03 . 1 . . . . . 483 LEU N . 50898 1 469 . 1 . 1 84 84 LYS H H 1 8.329 0.01 . 1 . . . . . 484 LYS H . 50898 1 470 . 1 . 1 84 84 LYS HA H 1 4.077 0.11 . 1 . . . . . 484 LYS HA . 50898 1 471 . 1 . 1 84 84 LYS C C 13 178.633 0.03 . 1 . . . . . 484 LYS C . 50898 1 472 . 1 . 1 84 84 LYS CA C 13 59.433 0.13 . 1 . . . . . 484 LYS CA . 50898 1 473 . 1 . 1 84 84 LYS CB C 13 32.289 0.07 . 1 . . . . . 484 LYS CB . 50898 1 474 . 1 . 1 84 84 LYS N N 15 122.077 0.03 . 1 . . . . . 484 LYS N . 50898 1 475 . 1 . 1 85 85 ALA H H 1 7.786 0.01 . 1 . . . . . 485 ALA H . 50898 1 476 . 1 . 1 85 85 ALA HA H 1 4.361 0.11 . 1 . . . . . 485 ALA HA . 50898 1 477 . 1 . 1 85 85 ALA C C 13 177.981 0.03 . 1 . . . . . 485 ALA C . 50898 1 478 . 1 . 1 85 85 ALA CA C 13 52.605 0.13 . 1 . . . . . 485 ALA CA . 50898 1 479 . 1 . 1 85 85 ALA CB C 13 19.523 0.13 . 1 . . . . . 485 ALA CB . 50898 1 480 . 1 . 1 85 85 ALA N N 15 117.349 0.03 . 1 . . . . . 485 ALA N . 50898 1 481 . 1 . 1 86 86 GLY H H 1 8.060 0.01 . 1 . . . . . 486 GLY H . 50898 1 482 . 1 . 1 86 86 GLY C C 13 174.725 0.03 . 1 . . . . . 486 GLY C . 50898 1 483 . 1 . 1 86 86 GLY CA C 13 45.329 0.07 . 1 . . . . . 486 GLY CA . 50898 1 484 . 1 . 1 86 86 GLY N N 15 107.126 0.03 . 1 . . . . . 486 GLY N . 50898 1 485 . 1 . 1 87 87 LEU H H 1 7.991 0.01 . 1 . . . . . 487 LEU H . 50898 1 486 . 1 . 1 87 87 LEU HA H 1 4.157 0.11 . 1 . . . . . 487 LEU HA . 50898 1 487 . 1 . 1 87 87 LEU C C 13 179.082 0.03 . 1 . . . . . 487 LEU C . 50898 1 488 . 1 . 1 87 87 LEU CA C 13 57.379 0.13 . 1 . . . . . 487 LEU CA . 50898 1 489 . 1 . 1 87 87 LEU CB C 13 42.014 0.07 . 1 . . . . . 487 LEU CB . 50898 1 490 . 1 . 1 87 87 LEU N N 15 121.911 0.03 . 1 . . . . . 487 LEU N . 50898 1 491 . 1 . 1 88 88 ILE H H 1 7.304 0.01 . 1 . . . . . 488 ILE H . 50898 1 492 . 1 . 1 88 88 ILE HA H 1 5.039 0.11 . 1 . . . . . 488 ILE HA . 50898 1 493 . 1 . 1 88 88 ILE C C 13 174.203 0.03 . 1 . . . . . 488 ILE C . 50898 1 494 . 1 . 1 88 88 ILE CA C 13 59.817 0.13 . 1 . . . . . 488 ILE CA . 50898 1 495 . 1 . 1 88 88 ILE CB C 13 41.001 0.07 . 1 . . . . . 488 ILE CB . 50898 1 496 . 1 . 1 88 88 ILE N N 15 108.811 0.03 . 1 . . . . . 488 ILE N . 50898 1 497 . 1 . 1 89 89 ARG H H 1 9.254 0.01 . 1 . . . . . 489 ARG H . 50898 1 498 . 1 . 1 89 89 ARG HA H 1 4.846 0.11 . 1 . . . . . 489 ARG HA . 50898 1 499 . 1 . 1 89 89 ARG C C 13 175.865 0.03 . 1 . . . . . 489 ARG C . 50898 1 500 . 1 . 1 89 89 ARG CA C 13 54.713 0.13 . 1 . . . . . 489 ARG CA . 50898 1 501 . 1 . 1 89 89 ARG CB C 13 34.152 0.07 . 1 . . . . . 489 ARG CB . 50898 1 502 . 1 . 1 89 89 ARG N N 15 117.310 0.03 . 1 . . . . . 489 ARG N . 50898 1 503 . 1 . 1 90 90 HIS H H 1 8.834 0.01 . 1 . . . . . 490 HIS H . 50898 1 504 . 1 . 1 90 90 HIS HA H 1 4.355 0.11 . 1 . . . . . 490 HIS HA . 50898 1 505 . 1 . 1 90 90 HIS C C 13 177.106 0.03 . 1 . . . . . 490 HIS C . 50898 1 506 . 1 . 1 90 90 HIS CA C 13 58.090 0.13 . 1 . . . . . 490 HIS CA . 50898 1 507 . 1 . 1 90 90 HIS CB C 13 33.029 0.07 . 1 . . . . . 490 HIS CB . 50898 1 508 . 1 . 1 90 90 HIS N N 15 121.138 0.03 . 1 . . . . . 490 HIS N . 50898 1 509 . 1 . 1 91 91 THR H H 1 8.912 0.01 . 1 . . . . . 491 THR H . 50898 1 510 . 1 . 1 91 91 THR HA H 1 4.216 0.11 . 1 . . . . . 491 THR HA . 50898 1 511 . 1 . 1 91 91 THR C C 13 175.022 0.03 . 1 . . . . . 491 THR C . 50898 1 512 . 1 . 1 91 91 THR CA C 13 62.080 0.13 . 1 . . . . . 491 THR CA . 50898 1 513 . 1 . 1 91 91 THR CB C 13 69.820 0.13 . 1 . . . . . 491 THR CB . 50898 1 514 . 1 . 1 91 91 THR N N 15 111.022 0.03 . 1 . . . . . 491 THR N . 50898 1 515 . 1 . 1 92 92 VAL H H 1 7.705 0.01 . 1 . . . . . 492 VAL H . 50898 1 516 . 1 . 1 92 92 VAL C C 13 175.932 0.03 . 1 . . . . . 492 VAL C . 50898 1 517 . 1 . 1 92 92 VAL CA C 13 60.095 0.07 . 1 . . . . . 492 VAL CA . 50898 1 518 . 1 . 1 92 92 VAL CB C 13 33.467 0.07 . 1 . . . . . 492 VAL CB . 50898 1 519 . 1 . 1 92 92 VAL N N 15 116.646 0.03 . 1 . . . . . 492 VAL N . 50898 1 520 . 1 . 1 93 93 ASN H H 1 8.427 0.01 . 1 . . . . . 493 ASN H . 50898 1 521 . 1 . 1 93 93 ASN HA H 1 4.601 0.11 . 1 . . . . . 493 ASN HA . 50898 1 522 . 1 . 1 93 93 ASN C C 13 174.208 0.03 . 1 . . . . . 493 ASN C . 50898 1 523 . 1 . 1 93 93 ASN CA C 13 53.546 0.13 . 1 . . . . . 493 ASN CA . 50898 1 524 . 1 . 1 93 93 ASN CB C 13 37.138 0.07 . 1 . . . . . 493 ASN CB . 50898 1 525 . 1 . 1 93 93 ASN N N 15 118.765 0.03 . 1 . . . . . 493 ASN N . 50898 1 526 . 1 . 1 94 94 LYS H H 1 7.602 0.01 . 1 . . . . . 494 LYS H . 50898 1 527 . 1 . 1 94 94 LYS HA H 1 4.257 0.11 . 1 . . . . . 494 LYS HA . 50898 1 528 . 1 . 1 94 94 LYS C C 13 175.281 0.03 . 1 . . . . . 494 LYS C . 50898 1 529 . 1 . 1 94 94 LYS CA C 13 55.304 0.13 . 1 . . . . . 494 LYS CA . 50898 1 530 . 1 . 1 94 94 LYS CB C 13 35.248 0.07 . 1 . . . . . 494 LYS CB . 50898 1 531 . 1 . 1 94 94 LYS N N 15 123.640 0.03 . 1 . . . . . 494 LYS N . 50898 1 532 . 1 . 1 95 95 ILE H H 1 8.333 0.01 . 1 . . . . . 495 ILE H . 50898 1 533 . 1 . 1 95 95 ILE HA H 1 4.319 0.11 . 1 . . . . . 495 ILE HA . 50898 1 534 . 1 . 1 95 95 ILE C C 13 176.825 0.03 . 1 . . . . . 495 ILE C . 50898 1 535 . 1 . 1 95 95 ILE CA C 13 62.508 0.13 . 1 . . . . . 495 ILE CA . 50898 1 536 . 1 . 1 95 95 ILE CB C 13 39.932 0.07 . 1 . . . . . 495 ILE CB . 50898 1 537 . 1 . 1 95 95 ILE N N 15 117.536 0.03 . 1 . . . . . 495 ILE N . 50898 1 538 . 1 . 1 96 96 THR H H 1 7.827 0.01 . 1 . . . . . 496 THR H . 50898 1 539 . 1 . 1 96 96 THR HA H 1 4.414 0.11 . 1 . . . . . 496 THR HA . 50898 1 540 . 1 . 1 96 96 THR C C 13 175.466 0.03 . 1 . . . . . 496 THR C . 50898 1 541 . 1 . 1 96 96 THR CA C 13 61.493 0.13 . 1 . . . . . 496 THR CA . 50898 1 542 . 1 . 1 96 96 THR CB C 13 70.150 0.13 . 1 . . . . . 496 THR CB . 50898 1 543 . 1 . 1 96 96 THR N N 15 113.582 0.03 . 1 . . . . . 496 THR N . 50898 1 544 . 1 . 1 97 97 PHE H H 1 9.408 0.01 . 1 . . . . . 497 PHE H . 50898 1 545 . 1 . 1 97 97 PHE HA H 1 4.158 0.11 . 1 . . . . . 497 PHE HA . 50898 1 546 . 1 . 1 97 97 PHE C C 13 174.332 0.03 . 1 . . . . . 497 PHE C . 50898 1 547 . 1 . 1 97 97 PHE CA C 13 60.375 0.13 . 1 . . . . . 497 PHE CA . 50898 1 548 . 1 . 1 97 97 PHE CB C 13 39.467 0.07 . 1 . . . . . 497 PHE CB . 50898 1 549 . 1 . 1 97 97 PHE N N 15 125.051 0.03 . 1 . . . . . 497 PHE N . 50898 1 550 . 1 . 1 98 98 SER H H 1 6.929 0.01 . 1 . . . . . 498 SER H . 50898 1 551 . 1 . 1 98 98 SER HA H 1 4.620 0.11 . 1 . . . . . 498 SER HA . 50898 1 552 . 1 . 1 98 98 SER CA C 13 55.424 0.13 . 1 . . . . . 498 SER CA . 50898 1 553 . 1 . 1 98 98 SER CB C 13 64.998 0.07 . 1 . . . . . 498 SER CB . 50898 1 554 . 1 . 1 98 98 SER N N 15 119.541 0.03 . 1 . . . . . 498 SER N . 50898 1 555 . 1 . 1 99 99 GLU HA H 1 3.489 0.11 . 1 . . . . . 499 GLU HA . 50898 1 556 . 1 . 1 99 99 GLU C C 13 175.949 0.03 . 1 . . . . . 499 GLU C . 50898 1 557 . 1 . 1 99 99 GLU CA C 13 60.351 0.13 . 1 . . . . . 499 GLU CA . 50898 1 558 . 1 . 1 99 99 GLU CB C 13 30.372 0.07 . 1 . . . . . 499 GLU CB . 50898 1 559 . 1 . 1 100 100 GLN H H 1 7.896 0.01 . 1 . . . . . 500 GLN H . 50898 1 560 . 1 . 1 100 100 GLN HA H 1 4.727 0.11 . 1 . . . . . 500 GLN HA . 50898 1 561 . 1 . 1 100 100 GLN C C 13 175.865 0.03 . 1 . . . . . 500 GLN C . 50898 1 562 . 1 . 1 100 100 GLN CA C 13 56.068 0.13 . 1 . . . . . 500 GLN CA . 50898 1 563 . 1 . 1 100 100 GLN CB C 13 28.920 0.07 . 1 . . . . . 500 GLN CB . 50898 1 564 . 1 . 1 100 100 GLN N N 15 114.516 0.03 . 1 . . . . . 500 GLN N . 50898 1 565 . 1 . 1 101 101 CYS H H 1 6.570 0.01 . 1 . . . . . 501 CYS H . 50898 1 566 . 1 . 1 101 101 CYS HA H 1 4.161 0.11 . 1 . . . . . 501 CYS HA . 50898 1 567 . 1 . 1 101 101 CYS C C 13 171.367 0.03 . 1 . . . . . 501 CYS C . 50898 1 568 . 1 . 1 101 101 CYS CA C 13 58.528 0.13 . 1 . . . . . 501 CYS CA . 50898 1 569 . 1 . 1 101 101 CYS CB C 13 29.522 0.07 . 1 . . . . . 501 CYS CB . 50898 1 570 . 1 . 1 101 101 CYS N N 15 115.571 0.03 . 1 . . . . . 501 CYS N . 50898 1 571 . 1 . 1 102 102 TYR H H 1 8.098 0.01 . 1 . . . . . 502 TYR H . 50898 1 572 . 1 . 1 102 102 TYR HA H 1 5.006 0.11 . 1 . . . . . 502 TYR HA . 50898 1 573 . 1 . 1 102 102 TYR C C 13 175.702 0.03 . 1 . . . . . 502 TYR C . 50898 1 574 . 1 . 1 102 102 TYR CA C 13 56.948 0.13 . 1 . . . . . 502 TYR CA . 50898 1 575 . 1 . 1 102 102 TYR CB C 13 40.179 0.07 . 1 . . . . . 502 TYR CB . 50898 1 576 . 1 . 1 102 102 TYR N N 15 117.390 0.03 . 1 . . . . . 502 TYR N . 50898 1 577 . 1 . 1 103 103 TYR H H 1 9.239 0.01 . 1 . . . . . 503 TYR H . 50898 1 578 . 1 . 1 103 103 TYR HA H 1 4.808 0.11 . 1 . . . . . 503 TYR HA . 50898 1 579 . 1 . 1 103 103 TYR C C 13 172.350 0.03 . 1 . . . . . 503 TYR C . 50898 1 580 . 1 . 1 103 103 TYR CA C 13 56.999 0.13 . 1 . . . . . 503 TYR CA . 50898 1 581 . 1 . 1 103 103 TYR CB C 13 43.713 0.07 . 1 . . . . . 503 TYR CB . 50898 1 582 . 1 . 1 103 103 TYR N N 15 123.274 0.03 . 1 . . . . . 503 TYR N . 50898 1 583 . 1 . 1 104 104 VAL H H 1 7.988 0.01 . 1 . . . . . 504 VAL H . 50898 1 584 . 1 . 1 104 104 VAL HA H 1 4.395 0.11 . 1 . . . . . 504 VAL HA . 50898 1 585 . 1 . 1 104 104 VAL C C 13 177.049 0.03 . 1 . . . . . 504 VAL C . 50898 1 586 . 1 . 1 104 104 VAL CA C 13 58.827 0.13 . 1 . . . . . 504 VAL CA . 50898 1 587 . 1 . 1 104 104 VAL CB C 13 35.275 0.07 . 1 . . . . . 504 VAL CB . 50898 1 588 . 1 . 1 104 104 VAL N N 15 106.570 0.03 . 1 . . . . . 504 VAL N . 50898 1 589 . 1 . 1 105 105 PHE H H 1 8.966 0.01 . 1 . . . . . 505 PHE H . 50898 1 590 . 1 . 1 105 105 PHE HA H 1 4.857 0.11 . 1 . . . . . 505 PHE HA . 50898 1 591 . 1 . 1 105 105 PHE C C 13 177.914 0.03 . 1 . . . . . 505 PHE C . 50898 1 592 . 1 . 1 105 105 PHE CA C 13 61.467 0.13 . 1 . . . . . 505 PHE CA . 50898 1 593 . 1 . 1 105 105 PHE CB C 13 40.206 0.07 . 1 . . . . . 505 PHE CB . 50898 1 594 . 1 . 1 105 105 PHE N N 15 119.001 0.03 . 1 . . . . . 505 PHE N . 50898 1 595 . 1 . 1 106 106 GLY H H 1 8.197 0.01 . 1 . . . . . 506 GLY H . 50898 1 596 . 1 . 1 106 106 GLY HA2 H 1 4.186 0.11 . 2 . . . . . 506 GLY HA2 . 50898 1 597 . 1 . 1 106 106 GLY HA3 H 1 3.801 0.11 . 2 . . . . . 506 GLY HA3 . 50898 1 598 . 1 . 1 106 106 GLY C C 13 172.395 0.03 . 1 . . . . . 506 GLY C . 50898 1 599 . 1 . 1 106 106 GLY CA C 13 43.673 0.13 . 1 . . . . . 506 GLY CA . 50898 1 600 . 1 . 1 106 106 GLY N N 15 108.036 0.03 . 1 . . . . . 506 GLY N . 50898 1 601 . 1 . 1 107 107 ASP H H 1 8.233 0.01 . 1 . . . . . 507 ASP H . 50898 1 602 . 1 . 1 107 107 ASP HA H 1 4.555 0.11 . 1 . . . . . 507 ASP HA . 50898 1 603 . 1 . 1 107 107 ASP C C 13 176.774 0.03 . 1 . . . . . 507 ASP C . 50898 1 604 . 1 . 1 107 107 ASP CA C 13 54.460 0.13 . 1 . . . . . 507 ASP CA . 50898 1 605 . 1 . 1 107 107 ASP CB C 13 40.535 0.07 . 1 . . . . . 507 ASP CB . 50898 1 606 . 1 . 1 107 107 ASP N N 15 119.461 0.03 . 1 . . . . . 507 ASP N . 50898 1 607 . 1 . 1 108 108 LEU H H 1 8.552 0.01 . 1 . . . . . 508 LEU H . 50898 1 608 . 1 . 1 108 108 LEU HA H 1 4.439 0.11 . 1 . . . . . 508 LEU HA . 50898 1 609 . 1 . 1 108 108 LEU C C 13 177.729 0.03 . 1 . . . . . 508 LEU C . 50898 1 610 . 1 . 1 108 108 LEU CA C 13 54.313 0.13 . 1 . . . . . 508 LEU CA . 50898 1 611 . 1 . 1 108 108 LEU CB C 13 41.193 0.07 . 1 . . . . . 508 LEU CB . 50898 1 612 . 1 . 1 108 108 LEU N N 15 126.066 0.03 . 1 . . . . . 508 LEU N . 50898 1 613 . 1 . 1 109 109 SER H H 1 8.345 0.01 . 1 . . . . . 509 SER H . 50898 1 614 . 1 . 1 109 109 SER HA H 1 4.330 0.11 . 1 . . . . . 509 SER HA . 50898 1 615 . 1 . 1 109 109 SER C C 13 174.455 0.03 . 1 . . . . . 509 SER C . 50898 1 616 . 1 . 1 109 109 SER CA C 13 59.182 0.13 . 1 . . . . . 509 SER CA . 50898 1 617 . 1 . 1 109 109 SER CB C 13 64.259 0.07 . 1 . . . . . 509 SER CB . 50898 1 618 . 1 . 1 109 109 SER N N 15 116.571 0.03 . 1 . . . . . 509 SER N . 50898 1 619 . 1 . 1 110 110 GLY H H 1 8.168 0.01 . 1 . . . . . 510 GLY H . 50898 1 620 . 1 . 1 110 110 GLY HA2 H 1 3.733 0.11 . 2 . . . . . 510 GLY HA2 . 50898 1 621 . 1 . 1 110 110 GLY HA3 H 1 3.730 0.11 . 2 . . . . . 510 GLY HA3 . 50898 1 622 . 1 . 1 110 110 GLY C C 13 179.379 0.03 . 1 . . . . . 510 GLY C . 50898 1 623 . 1 . 1 110 110 GLY CA C 13 46.157 0.13 . 1 . . . . . 510 GLY CA . 50898 1 624 . 1 . 1 110 110 GLY N N 15 116.789 0.03 . 1 . . . . . 510 GLY N . 50898 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronucl_NOEs_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronucl_NOEs_1 _Heteronucl_NOE_list.Entry_ID 50898 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Name XNOE _Heteronucl_NOE_list.Sample_condition_list_ID 2 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_2 _Heteronucl_NOE_list.Spectrometer_frequency_1H 800 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'peak height' _Heteronucl_NOE_list.NOE_ref_val 1 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 8 '1H-15N heteronoe' . . . 50898 1 stop_ loop_ _Heteronucl_NOE_software.Software_ID _Heteronucl_NOE_software.Software_label _Heteronucl_NOE_software.Method_ID _Heteronucl_NOE_software.Method_label _Heteronucl_NOE_software.Entry_ID _Heteronucl_NOE_software.Heteronucl_NOE_list_ID 2 $software_2 . . 50898 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 3 3 THR N N 15 . 1 1 3 3 THR H H 1 -0.214 0.007 . . . . . . . . . . 50898 1 2 . 1 1 4 4 SER N N 15 . 1 1 4 4 SER H H 1 0.049 0.002 . . . . . . . . . . 50898 1 3 . 1 1 5 5 GLY N N 15 . 1 1 5 5 GLY H H 1 0.098 0.003 . . . . . . . . . . 50898 1 4 . 1 1 6 6 SER N N 15 . 1 1 6 6 SER H H 1 0.243 0.008 . . . . . . . . . . 50898 1 5 . 1 1 7 7 SER N N 15 . 1 1 7 7 SER H H 1 0.231 0.007 . . . . . . . . . . 50898 1 6 . 1 1 8 8 LEU N N 15 . 1 1 8 8 LEU H H 1 0.276 0.009 . . . . . . . . . . 50898 1 7 . 1 1 10 10 ASP N N 15 . 1 1 10 10 ASP H H 1 0.412 0.013 . . . . . . . . . . 50898 1 8 . 1 1 11 11 GLY N N 15 . 1 1 11 11 GLY H H 1 0.403 0.013 . . . . . . . . . . 50898 1 9 . 1 1 12 12 CYS N N 15 . 1 1 12 12 CYS H H 1 0.462 0.015 . . . . . . . . . . 50898 1 10 . 1 1 13 13 GLU N N 15 . 1 1 13 13 GLU H H 1 0.415 0.013 . . . . . . . . . . 50898 1 11 . 1 1 14 14 GLY N N 15 . 1 1 14 14 GLY H H 1 0.404 0.013 . . . . . . . . . . 50898 1 12 . 1 1 15 15 ARG N N 15 . 1 1 15 15 ARG H H 1 0.468 0.015 . . . . . . . . . . 50898 1 13 . 1 1 16 16 GLY N N 15 . 1 1 16 16 GLY H H 1 0.496 0.016 . . . . . . . . . . 50898 1 14 . 1 1 17 17 LEU N N 15 . 1 1 17 17 LEU H H 1 0.550 0.018 . . . . . . . . . . 50898 1 15 . 1 1 18 18 GLU N N 15 . 1 1 18 18 GLU H H 1 0.644 0.021 . . . . . . . . . . 50898 1 16 . 1 1 19 19 VAL N N 15 . 1 1 19 19 VAL H H 1 0.677 0.022 . . . . . . . . . . 50898 1 17 . 1 1 21 21 THR N N 15 . 1 1 21 21 THR H H 1 0.757 0.024 . . . . . . . . . . 50898 1 18 . 1 1 22 22 ASP N N 15 . 1 1 22 22 ASP H H 1 0.675 0.022 . . . . . . . . . . 50898 1 19 . 1 1 23 23 MET N N 15 . 1 1 23 23 MET H H 1 0.772 0.025 . . . . . . . . . . 50898 1 20 . 1 1 24 24 ALA N N 15 . 1 1 24 24 ALA H H 1 0.845 0.027 . . . . . . . . . . 50898 1 21 . 1 1 25 25 SER N N 15 . 1 1 25 25 SER H H 1 0.811 0.026 . . . . . . . . . . 50898 1 22 . 1 1 26 26 VAL N N 15 . 1 1 26 26 VAL H H 1 0.790 0.025 . . . . . . . . . . 50898 1 23 . 1 1 27 27 THR N N 15 . 1 1 27 27 THR H H 1 0.840 0.027 . . . . . . . . . . 50898 1 24 . 1 1 28 28 LYS N N 15 . 1 1 28 28 LYS H H 1 0.855 0.027 . . . . . . . . . . 50898 1 25 . 1 1 29 29 ALA N N 15 . 1 1 29 29 ALA H H 1 0.833 0.027 . . . . . . . . . . 50898 1 26 . 1 1 30 30 MET N N 15 . 1 1 30 30 MET H H 1 0.812 0.026 . . . . . . . . . . 50898 1 27 . 1 1 31 31 ALA N N 15 . 1 1 31 31 ALA H H 1 0.832 0.027 . . . . . . . . . . 50898 1 28 . 1 1 32 32 ALA N N 15 . 1 1 32 32 ALA H H 1 0.849 0.027 . . . . . . . . . . 50898 1 29 . 1 1 34 34 GLU N N 15 . 1 1 34 34 GLU H H 1 0.901 0.029 . . . . . . . . . . 50898 1 30 . 1 1 35 35 SER N N 15 . 1 1 35 35 SER H H 1 0.737 0.024 . . . . . . . . . . 50898 1 31 . 1 1 36 36 GLY N N 15 . 1 1 36 36 GLY H H 1 0.779 0.025 . . . . . . . . . . 50898 1 32 . 1 1 37 37 LEU N N 15 . 1 1 37 37 LEU H H 1 0.887 0.028 . . . . . . . . . . 50898 1 33 . 1 1 38 38 GLU N N 15 . 1 1 38 38 GLU H H 1 0.781 0.025 . . . . . . . . . . 50898 1 34 . 1 1 39 39 VAL N N 15 . 1 1 39 39 VAL H H 1 0.832 0.027 . . . . . . . . . . 50898 1 35 . 1 1 40 40 ARG N N 15 . 1 1 40 40 ARG H H 1 0.778 0.025 . . . . . . . . . . 50898 1 36 . 1 1 41 41 ASP N N 15 . 1 1 41 41 ASP H H 1 0.742 0.024 . . . . . . . . . . 50898 1 37 . 1 1 42 42 ARG N N 15 . 1 1 42 42 ARG H H 1 0.773 0.025 . . . . . . . . . . 50898 1 38 . 1 1 43 43 MET N N 15 . 1 1 43 43 MET H H 1 0.692 0.022 . . . . . . . . . . 50898 1 39 . 1 1 44 44 TRP N N 15 . 1 1 44 44 TRP H H 1 0.699 0.022 . . . . . . . . . . 50898 1 40 . 1 1 45 45 LEU N N 15 . 1 1 45 45 LEU H H 1 0.632 0.020 . . . . . . . . . . 50898 1 41 . 1 1 46 46 LYS N N 15 . 1 1 46 46 LYS H H 1 0.632 0.020 . . . . . . . . . . 50898 1 42 . 1 1 47 47 ILE N N 15 . 1 1 47 47 ILE H H 1 0.681 0.022 . . . . . . . . . . 50898 1 43 . 1 1 48 48 THR N N 15 . 1 1 48 48 THR H H 1 0.653 0.021 . . . . . . . . . . 50898 1 44 . 1 1 49 49 ILE N N 15 . 1 1 49 49 ILE H H 1 0.772 0.025 . . . . . . . . . . 50898 1 45 . 1 1 51 51 ASN N N 15 . 1 1 51 51 ASN H H 1 0.836 0.027 . . . . . . . . . . 50898 1 46 . 1 1 52 52 ALA N N 15 . 1 1 52 52 ALA H H 1 0.801 0.026 . . . . . . . . . . 50898 1 47 . 1 1 53 53 PHE N N 15 . 1 1 53 53 PHE H H 1 0.846 0.027 . . . . . . . . . . 50898 1 48 . 1 1 54 54 LEU N N 15 . 1 1 54 54 LEU H H 1 0.891 0.029 . . . . . . . . . . 50898 1 49 . 1 1 55 55 GLY N N 15 . 1 1 55 55 GLY H H 1 0.877 0.028 . . . . . . . . . . 50898 1 50 . 1 1 56 56 SER N N 15 . 1 1 56 56 SER H H 1 0.847 0.027 . . . . . . . . . . 50898 1 51 . 1 1 57 57 ASP N N 15 . 1 1 57 57 ASP H H 1 0.843 0.027 . . . . . . . . . . 50898 1 52 . 1 1 58 58 VAL N N 15 . 1 1 58 58 VAL H H 1 0.835 0.027 . . . . . . . . . . 50898 1 53 . 1 1 59 59 VAL N N 15 . 1 1 59 59 VAL H H 1 0.834 0.027 . . . . . . . . . . 50898 1 54 . 1 1 60 60 ASP N N 15 . 1 1 60 60 ASP H H 1 0.925 0.030 . . . . . . . . . . 50898 1 55 . 1 1 61 61 TRP N N 15 . 1 1 61 61 TRP H H 1 0.857 0.027 . . . . . . . . . . 50898 1 56 . 1 1 62 62 LEU N N 15 . 1 1 62 62 LEU H H 1 0.871 0.028 . . . . . . . . . . 50898 1 57 . 1 1 63 63 TYR N N 15 . 1 1 63 63 TYR H H 1 0.836 0.027 . . . . . . . . . . 50898 1 58 . 1 1 64 64 HIS N N 15 . 1 1 64 64 HIS H H 1 0.790 0.025 . . . . . . . . . . 50898 1 59 . 1 1 65 65 HIS N N 15 . 1 1 65 65 HIS H H 1 0.835 0.027 . . . . . . . . . . 50898 1 60 . 1 1 66 66 VAL N N 15 . 1 1 66 66 VAL H H 1 0.818 0.026 . . . . . . . . . . 50898 1 61 . 1 1 67 67 GLU N N 15 . 1 1 67 67 GLU H H 1 0.770 0.025 . . . . . . . . . . 50898 1 62 . 1 1 68 68 GLY N N 15 . 1 1 68 68 GLY H H 1 0.699 0.022 . . . . . . . . . . 50898 1 63 . 1 1 69 69 PHE N N 15 . 1 1 69 69 PHE H H 1 0.791 0.025 . . . . . . . . . . 50898 1 64 . 1 1 71 71 GLU N N 15 . 1 1 71 71 GLU H H 1 0.735 0.024 . . . . . . . . . . 50898 1 65 . 1 1 72 72 ARG N N 15 . 1 1 72 72 ARG H H 1 0.862 0.028 . . . . . . . . . . 50898 1 66 . 1 1 73 73 ARG N N 15 . 1 1 73 73 ARG H H 1 0.809 0.026 . . . . . . . . . . 50898 1 67 . 1 1 74 74 GLU N N 15 . 1 1 74 74 GLU H H 1 0.812 0.026 . . . . . . . . . . 50898 1 68 . 1 1 75 75 ALA N N 15 . 1 1 75 75 ALA H H 1 0.846 0.027 . . . . . . . . . . 50898 1 69 . 1 1 76 76 ARG N N 15 . 1 1 76 76 ARG H H 1 0.854 0.027 . . . . . . . . . . 50898 1 70 . 1 1 77 77 LYS N N 15 . 1 1 77 77 LYS H H 1 0.831 0.027 . . . . . . . . . . 50898 1 71 . 1 1 78 78 TYR N N 15 . 1 1 78 78 TYR H H 1 0.861 0.028 . . . . . . . . . . 50898 1 72 . 1 1 79 79 ALA N N 15 . 1 1 79 79 ALA H H 1 0.825 0.026 . . . . . . . . . . 50898 1 73 . 1 1 80 80 SER N N 15 . 1 1 80 80 SER H H 1 0.824 0.026 . . . . . . . . . . 50898 1 74 . 1 1 81 81 GLY N N 15 . 1 1 81 81 GLY H H 1 0.893 0.029 . . . . . . . . . . 50898 1 75 . 1 1 82 82 LEU N N 15 . 1 1 82 82 LEU H H 1 0.866 0.028 . . . . . . . . . . 50898 1 76 . 1 1 83 83 LEU N N 15 . 1 1 83 83 LEU H H 1 0.834 0.027 . . . . . . . . . . 50898 1 77 . 1 1 84 84 LYS N N 15 . 1 1 84 84 LYS H H 1 0.805 0.026 . . . . . . . . . . 50898 1 78 . 1 1 85 85 ALA N N 15 . 1 1 85 85 ALA H H 1 0.874 0.028 . . . . . . . . . . 50898 1 79 . 1 1 86 86 GLY N N 15 . 1 1 86 86 GLY H H 1 0.888 0.028 . . . . . . . . . . 50898 1 80 . 1 1 87 87 LEU N N 15 . 1 1 87 87 LEU H H 1 0.897 0.029 . . . . . . . . . . 50898 1 81 . 1 1 88 88 ILE N N 15 . 1 1 88 88 ILE H H 1 0.886 0.028 . . . . . . . . . . 50898 1 82 . 1 1 89 89 ARG N N 15 . 1 1 89 89 ARG H H 1 0.808 0.026 . . . . . . . . . . 50898 1 83 . 1 1 90 90 HIS N N 15 . 1 1 90 90 HIS H H 1 0.843 0.027 . . . . . . . . . . 50898 1 84 . 1 1 91 91 THR N N 15 . 1 1 91 91 THR H H 1 0.929 0.030 . . . . . . . . . . 50898 1 85 . 1 1 92 92 VAL N N 15 . 1 1 92 92 VAL H H 1 0.751 0.024 . . . . . . . . . . 50898 1 86 . 1 1 94 94 LYS N N 15 . 1 1 94 94 LYS H H 1 1.061 0.034 . . . . . . . . . . 50898 1 87 . 1 1 95 95 ILE N N 15 . 1 1 95 95 ILE H H 1 0.641 0.021 . . . . . . . . . . 50898 1 88 . 1 1 96 96 THR N N 15 . 1 1 96 96 THR H H 1 0.707 0.023 . . . . . . . . . . 50898 1 89 . 1 1 97 97 PHE N N 15 . 1 1 97 97 PHE H H 1 0.841 0.027 . . . . . . . . . . 50898 1 90 . 1 1 98 98 SER N N 15 . 1 1 98 98 SER H H 1 0.865 0.028 . . . . . . . . . . 50898 1 91 . 1 1 100 100 GLN N N 15 . 1 1 100 100 GLN H H 1 0.743 0.024 . . . . . . . . . . 50898 1 92 . 1 1 101 101 CYS N N 15 . 1 1 101 101 CYS H H 1 0.693 0.022 . . . . . . . . . . 50898 1 93 . 1 1 102 102 TYR N N 15 . 1 1 102 102 TYR H H 1 0.818 0.026 . . . . . . . . . . 50898 1 94 . 1 1 103 103 TYR N N 15 . 1 1 103 103 TYR H H 1 0.776 0.025 . . . . . . . . . . 50898 1 95 . 1 1 104 104 VAL N N 15 . 1 1 104 104 VAL H H 1 0.861 0.028 . . . . . . . . . . 50898 1 96 . 1 1 105 105 PHE N N 15 . 1 1 105 105 PHE H H 1 0.916 0.029 . . . . . . . . . . 50898 1 97 . 1 1 106 106 GLY N N 15 . 1 1 106 106 GLY H H 1 0.824 0.026 . . . . . . . . . . 50898 1 98 . 1 1 107 107 ASP N N 15 . 1 1 107 107 ASP H H 1 0.531 0.017 . . . . . . . . . . 50898 1 99 . 1 1 108 108 LEU N N 15 . 1 1 108 108 LEU H H 1 0.399 0.013 . . . . . . . . . . 50898 1 100 . 1 1 109 109 SER N N 15 . 1 1 109 109 SER H H 1 0.382 0.012 . . . . . . . . . . 50898 1 101 . 1 1 110 110 GLY N N 15 . 1 1 110 110 GLY H H 1 0.163 0.005 . . . . . . . . . . 50898 1 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronucl_T2_relaxation_1 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronucl_T2_relaxation_1 _Heteronucl_T2_list.Entry_ID 50898 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Name '15N T2' _Heteronucl_T2_list.Sample_condition_list_ID 3 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_3 _Heteronucl_T2_list.Temp_calibration_method 'monoethylene glycol' _Heteronucl_T2_list.Temp_control_method 'temperature compensation block' _Heteronucl_T2_list.Spectrometer_frequency_1H 600 _Heteronucl_T2_list.T2_coherence_type S(+,-) _Heteronucl_T2_list.T2_val_units s _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 9 'T2/R2 relaxation' . . . 50898 1 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 2 $software_2 . . 50898 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 3 3 THR N N 15 0.301 0.027 . . . . . . . 50898 1 2 . 1 1 4 4 SER N N 15 0.318 0.034 . . . . . . . 50898 1 3 . 1 1 5 5 GLY N N 15 0.374 0.027 . . . . . . . 50898 1 4 . 1 1 6 6 SER N N 15 0.371 0.015 . . . . . . . 50898 1 5 . 1 1 7 7 SER N N 15 0.315 0.024 . . . . . . . 50898 1 6 . 1 1 8 8 LEU N N 15 0.304 0.010 . . . . . . . 50898 1 7 . 1 1 10 10 ASP N N 15 0.255 0.007 . . . . . . . 50898 1 8 . 1 1 11 11 GLY N N 15 0.268 0.009 . . . . . . . 50898 1 9 . 1 1 12 12 CYS N N 15 0.219 0.007 . . . . . . . 50898 1 10 . 1 1 13 13 GLU N N 15 0.235 0.006 . . . . . . . 50898 1 11 . 1 1 14 14 GLY N N 15 0.224 0.010 . . . . . . . 50898 1 12 . 1 1 15 15 ARG N N 15 0.194 0.004 . . . . . . . 50898 1 13 . 1 1 16 16 GLY N N 15 0.172 0.009 . . . . . . . 50898 1 14 . 1 1 17 17 LEU N N 15 0.125 0.002 . . . . . . . 50898 1 15 . 1 1 18 18 GLU N N 15 0.097 0.002 . . . . . . . 50898 1 16 . 1 1 19 19 VAL N N 15 0.043 0.002 . . . . . . . 50898 1 17 . 1 1 21 21 THR N N 15 0.042 0.004 . . . . . . . 50898 1 18 . 1 1 22 22 ASP N N 15 0.053 0.002 . . . . . . . 50898 1 19 . 1 1 23 23 MET N N 15 0.067 0.002 . . . . . . . 50898 1 20 . 1 1 24 24 ALA N N 15 0.079 0.001 . . . . . . . 50898 1 21 . 1 1 25 25 SER N N 15 0.081 0.001 . . . . . . . 50898 1 22 . 1 1 26 26 VAL N N 15 0.079 0.001 . . . . . . . 50898 1 23 . 1 1 27 27 THR N N 15 0.091 0.006 . . . . . . . 50898 1 24 . 1 1 29 29 ALA N N 15 0.073 0.002 . . . . . . . 50898 1 25 . 1 1 30 30 MET N N 15 0.075 0.001 . . . . . . . 50898 1 26 . 1 1 31 31 ALA N N 15 0.065 0.003 . . . . . . . 50898 1 27 . 1 1 32 32 ALA N N 15 0.071 0.001 . . . . . . . 50898 1 28 . 1 1 34 34 GLU N N 15 0.074 0.004 . . . . . . . 50898 1 29 . 1 1 35 35 SER N N 15 0.048 0.001 . . . . . . . 50898 1 30 . 1 1 36 36 GLY N N 15 0.075 0.004 . . . . . . . 50898 1 31 . 1 1 37 37 LEU N N 15 0.072 0.002 . . . . . . . 50898 1 32 . 1 1 38 38 GLU N N 15 0.055 0.002 . . . . . . . 50898 1 33 . 1 1 39 39 VAL N N 15 0.059 0.002 . . . . . . . 50898 1 34 . 1 1 40 40 ARG N N 15 0.078 0.003 . . . . . . . 50898 1 35 . 1 1 41 41 ASP N N 15 0.086 0.002 . . . . . . . 50898 1 36 . 1 1 42 42 ARG N N 15 0.107 0.006 . . . . . . . 50898 1 37 . 1 1 43 43 MET N N 15 0.086 0.004 . . . . . . . 50898 1 38 . 1 1 44 44 TRP N N 15 0.074 0.003 . . . . . . . 50898 1 39 . 1 1 45 45 LEU N N 15 0.088 0.003 . . . . . . . 50898 1 40 . 1 1 46 46 LYS N N 15 0.050 0.003 . . . . . . . 50898 1 41 . 1 1 47 47 ILE N N 15 0.080 0.002 . . . . . . . 50898 1 42 . 1 1 48 48 THR N N 15 0.112 0.002 . . . . . . . 50898 1 43 . 1 1 49 49 ILE N N 15 0.067 0.002 . . . . . . . 50898 1 44 . 1 1 51 51 ASN N N 15 0.073 0.002 . . . . . . . 50898 1 45 . 1 1 52 52 ALA N N 15 0.079 0.003 . . . . . . . 50898 1 46 . 1 1 53 53 PHE N N 15 0.073 0.003 . . . . . . . 50898 1 47 . 1 1 54 54 LEU N N 15 0.072 0.002 . . . . . . . 50898 1 48 . 1 1 55 55 GLY N N 15 0.072 0.004 . . . . . . . 50898 1 49 . 1 1 56 56 SER N N 15 0.062 0.003 . . . . . . . 50898 1 50 . 1 1 57 57 ASP N N 15 0.067 0.003 . . . . . . . 50898 1 51 . 1 1 58 58 VAL N N 15 0.063 0.002 . . . . . . . 50898 1 52 . 1 1 59 59 VAL N N 15 0.058 0.004 . . . . . . . 50898 1 53 . 1 1 61 61 TRP N N 15 0.066 0.004 . . . . . . . 50898 1 54 . 1 1 62 62 LEU N N 15 0.069 0.003 . . . . . . . 50898 1 55 . 1 1 63 63 TYR N N 15 0.058 0.002 . . . . . . . 50898 1 56 . 1 1 64 64 HIS N N 15 0.068 0.001 . . . . . . . 50898 1 57 . 1 1 65 65 HIS N N 15 0.081 0.003 . . . . . . . 50898 1 58 . 1 1 66 66 VAL N N 15 0.076 0.003 . . . . . . . 50898 1 59 . 1 1 67 67 GLU N N 15 0.080 0.002 . . . . . . . 50898 1 60 . 1 1 68 68 GLY N N 15 0.080 0.004 . . . . . . . 50898 1 61 . 1 1 69 69 PHE N N 15 0.083 0.003 . . . . . . . 50898 1 62 . 1 1 71 71 GLU N N 15 0.091 0.003 . . . . . . . 50898 1 63 . 1 1 72 72 ARG N N 15 0.076 0.005 . . . . . . . 50898 1 64 . 1 1 73 73 ARG N N 15 0.074 0.003 . . . . . . . 50898 1 65 . 1 1 74 74 GLU N N 15 0.069 0.003 . . . . . . . 50898 1 66 . 1 1 75 75 ALA N N 15 0.074 0.001 . . . . . . . 50898 1 67 . 1 1 76 76 ARG N N 15 0.071 0.005 . . . . . . . 50898 1 68 . 1 1 77 77 LYS N N 15 0.070 0.002 . . . . . . . 50898 1 69 . 1 1 78 78 TYR N N 15 0.077 0.001 . . . . . . . 50898 1 70 . 1 1 80 80 SER N N 15 0.082 0.002 . . . . . . . 50898 1 71 . 1 1 81 81 GLY N N 15 0.073 0.003 . . . . . . . 50898 1 72 . 1 1 82 82 LEU N N 15 0.085 0.002 . . . . . . . 50898 1 73 . 1 1 83 83 LEU N N 15 0.073 0.002 . . . . . . . 50898 1 74 . 1 1 84 84 LYS N N 15 0.080 0.003 . . . . . . . 50898 1 75 . 1 1 85 85 ALA N N 15 0.078 0.002 . . . . . . . 50898 1 76 . 1 1 86 86 GLY N N 15 0.064 0.001 . . . . . . . 50898 1 77 . 1 1 87 87 LEU N N 15 0.073 0.004 . . . . . . . 50898 1 78 . 1 1 88 88 ILE N N 15 0.071 0.002 . . . . . . . 50898 1 79 . 1 1 89 89 ARG N N 15 0.076 0.002 . . . . . . . 50898 1 80 . 1 1 90 90 HIS N N 15 0.067 0.002 . . . . . . . 50898 1 81 . 1 1 91 91 THR N N 15 0.075 0.007 . . . . . . . 50898 1 82 . 1 1 92 92 VAL N N 15 0.067 0.003 . . . . . . . 50898 1 83 . 1 1 94 94 LYS N N 15 0.060 0.003 . . . . . . . 50898 1 84 . 1 1 95 95 ILE N N 15 0.080 0.004 . . . . . . . 50898 1 85 . 1 1 96 96 THR N N 15 0.082 0.002 . . . . . . . 50898 1 86 . 1 1 98 98 SER N N 15 0.084 0.003 . . . . . . . 50898 1 87 . 1 1 100 100 GLN N N 15 0.080 0.002 . . . . . . . 50898 1 88 . 1 1 101 101 CYS N N 15 0.081 0.003 . . . . . . . 50898 1 89 . 1 1 102 102 TYR N N 15 0.077 0.002 . . . . . . . 50898 1 90 . 1 1 103 103 TYR N N 15 0.075 0.003 . . . . . . . 50898 1 91 . 1 1 104 104 VAL N N 15 0.066 0.002 . . . . . . . 50898 1 92 . 1 1 105 105 PHE N N 15 0.071 0.001 . . . . . . . 50898 1 93 . 1 1 106 106 GLY N N 15 0.068 0.002 . . . . . . . 50898 1 94 . 1 1 107 107 ASP N N 15 0.117 0.001 . . . . . . . 50898 1 95 . 1 1 108 108 LEU N N 15 0.146 0.004 . . . . . . . 50898 1 96 . 1 1 109 109 SER N N 15 0.150 0.003 . . . . . . . 50898 1 97 . 1 1 110 110 GLY N N 15 0.283 0.009 . . . . . . . 50898 1 stop_ save_