data_27597 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27597 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for p53TAD in complex with S100A4 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-09-04 _Entry.Accession_date 2018-09-04 _Entry.Last_release_date 2018-09-04 _Entry.Original_release_date 2018-09-04 _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 . _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 Erika 'F. Dudas' . . . . 27597 2 Andrea Bodor . . . . 27597 3 Fanni Sebak . . . . 27597 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27597 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 110 27597 '15N chemical shifts' 46 27597 '1H chemical shifts' 236 27597 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 . . 2022-02-02 . original BMRB . 27597 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27597 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32511842 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Tumor-Suppressor p53TAD1-60 Forms a Fuzzy Complex with Metastasis-Associated S100A4: Structural Insights and Dynamics by an NMR/MD Approach ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Chembiochem _Citation.Journal_name_full 'Chembiochem : a European journal of chemical biology' _Citation.Journal_volume 21 _Citation.Journal_issue 21 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1439-7633 _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 3087 _Citation.Page_last 3095 _Citation.Year 2020 _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 Erika Dudas E. F. . . 27597 1 2 Gyula Palfy G. . . . 27597 1 3 Dora Menyhard D. K. . . 27597 1 4 Fanni Sebak F. . . . 27597 1 5 Peter Ecsedi P. . . . 27597 1 6 Laszlo Nyitray L. . . . 27597 1 7 Andrea Bodor A. . . . 27597 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27597 _Assembly.ID 1 _Assembly.Name 'p53 complex' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details 'In complex with S100A4.' _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 p53TAD 1 $p53_TAD A . yes native no no . . . 27597 1 2 'S100A4, chain 1' 2 $S100A4 B . no native no no . . . 27597 1 3 'S100A4, chain 2' 2 $S100A4 C . no native no no . . . 27597 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_p53_TAD _Entity.Sf_category entity _Entity.Sf_framecode p53_TAD _Entity.Entry_ID 27597 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name p53_TAD _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 ; GSMEEPQSDPSVEPPLSQET FSDLWKLLPENNVLSPLPSQ AMDDLMLSPNNIEQWFTEDP GP ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; -1,G 0,S 1,M 2,E 3,E ...... 58,P 59,G 60,P ; _Entity.Polymer_author_seq_details 'Residues -1-0 represent a non-native affinity tag' _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 62 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -1 GLY . 27597 1 2 0 SER . 27597 1 3 1 MET . 27597 1 4 2 GLU . 27597 1 5 3 GLU . 27597 1 6 4 PRO . 27597 1 7 5 GLN . 27597 1 8 6 SER . 27597 1 9 7 ASP . 27597 1 10 8 PRO . 27597 1 11 9 SER . 27597 1 12 10 VAL . 27597 1 13 11 GLU . 27597 1 14 12 PRO . 27597 1 15 13 PRO . 27597 1 16 14 LEU . 27597 1 17 15 SER . 27597 1 18 16 GLN . 27597 1 19 17 GLU . 27597 1 20 18 THR . 27597 1 21 19 PHE . 27597 1 22 20 SER . 27597 1 23 21 ASP . 27597 1 24 22 LEU . 27597 1 25 23 TRP . 27597 1 26 24 LYS . 27597 1 27 25 LEU . 27597 1 28 26 LEU . 27597 1 29 27 PRO . 27597 1 30 28 GLU . 27597 1 31 29 ASN . 27597 1 32 30 ASN . 27597 1 33 31 VAL . 27597 1 34 32 LEU . 27597 1 35 33 SER . 27597 1 36 34 PRO . 27597 1 37 35 LEU . 27597 1 38 36 PRO . 27597 1 39 37 SER . 27597 1 40 38 GLN . 27597 1 41 39 ALA . 27597 1 42 40 MET . 27597 1 43 41 ASP . 27597 1 44 42 ASP . 27597 1 45 43 LEU . 27597 1 46 44 MET . 27597 1 47 45 LEU . 27597 1 48 46 SER . 27597 1 49 47 PRO . 27597 1 50 48 ASN . 27597 1 51 49 ASN . 27597 1 52 50 ILE . 27597 1 53 51 GLU . 27597 1 54 52 GLN . 27597 1 55 53 TRP . 27597 1 56 54 PHE . 27597 1 57 55 THR . 27597 1 58 56 GLU . 27597 1 59 57 ASP . 27597 1 60 58 PRO . 27597 1 61 59 GLY . 27597 1 62 60 PRO . 27597 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 27597 1 . SER 2 2 27597 1 . MET 3 3 27597 1 . GLU 4 4 27597 1 . GLU 5 5 27597 1 . PRO 6 6 27597 1 . GLN 7 7 27597 1 . SER 8 8 27597 1 . ASP 9 9 27597 1 . PRO 10 10 27597 1 . SER 11 11 27597 1 . VAL 12 12 27597 1 . GLU 13 13 27597 1 . PRO 14 14 27597 1 . PRO 15 15 27597 1 . LEU 16 16 27597 1 . SER 17 17 27597 1 . GLN 18 18 27597 1 . GLU 19 19 27597 1 . THR 20 20 27597 1 . PHE 21 21 27597 1 . SER 22 22 27597 1 . ASP 23 23 27597 1 . LEU 24 24 27597 1 . TRP 25 25 27597 1 . LYS 26 26 27597 1 . LEU 27 27 27597 1 . LEU 28 28 27597 1 . PRO 29 29 27597 1 . GLU 30 30 27597 1 . ASN 31 31 27597 1 . ASN 32 32 27597 1 . VAL 33 33 27597 1 . LEU 34 34 27597 1 . SER 35 35 27597 1 . PRO 36 36 27597 1 . LEU 37 37 27597 1 . PRO 38 38 27597 1 . SER 39 39 27597 1 . GLN 40 40 27597 1 . ALA 41 41 27597 1 . MET 42 42 27597 1 . ASP 43 43 27597 1 . ASP 44 44 27597 1 . LEU 45 45 27597 1 . MET 46 46 27597 1 . LEU 47 47 27597 1 . SER 48 48 27597 1 . PRO 49 49 27597 1 . ASN 50 50 27597 1 . ASN 51 51 27597 1 . ILE 52 52 27597 1 . GLU 53 53 27597 1 . GLN 54 54 27597 1 . TRP 55 55 27597 1 . PHE 56 56 27597 1 . THR 57 57 27597 1 . GLU 58 58 27597 1 . ASP 59 59 27597 1 . PRO 60 60 27597 1 . GLY 61 61 27597 1 . PRO 62 62 27597 1 stop_ save_ save_S100A4 _Entity.Sf_category entity _Entity.Sf_framecode S100A4 _Entity.Entry_ID 27597 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name S100A4 _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 ; GSHMACPLEKALDVMVSTFH KYSGKEGDKFKLNKSELKEL LTRELPSFLGKRTDEAAFQK LMSNLDSNRDNEVDFQEYCV FLSCIAMMCNEFFEGFPDKQ PRKK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 104 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . GLY . 27597 2 2 . SER . 27597 2 3 . HIS . 27597 2 4 . MET . 27597 2 5 . ALA . 27597 2 6 . CYS . 27597 2 7 . PRO . 27597 2 8 . LEU . 27597 2 9 . GLU . 27597 2 10 . LYS . 27597 2 11 . ALA . 27597 2 12 . LEU . 27597 2 13 . ASP . 27597 2 14 . VAL . 27597 2 15 . MET . 27597 2 16 . VAL . 27597 2 17 . SER . 27597 2 18 . THR . 27597 2 19 . PHE . 27597 2 20 . HIS . 27597 2 21 . LYS . 27597 2 22 . TYR . 27597 2 23 . SER . 27597 2 24 . GLY . 27597 2 25 . LYS . 27597 2 26 . GLU . 27597 2 27 . GLY . 27597 2 28 . ASP . 27597 2 29 . LYS . 27597 2 30 . PHE . 27597 2 31 . LYS . 27597 2 32 . LEU . 27597 2 33 . ASN . 27597 2 34 . LYS . 27597 2 35 . SER . 27597 2 36 . GLU . 27597 2 37 . LEU . 27597 2 38 . LYS . 27597 2 39 . GLU . 27597 2 40 . LEU . 27597 2 41 . LEU . 27597 2 42 . THR . 27597 2 43 . ARG . 27597 2 44 . GLU . 27597 2 45 . LEU . 27597 2 46 . PRO . 27597 2 47 . SER . 27597 2 48 . PHE . 27597 2 49 . LEU . 27597 2 50 . GLY . 27597 2 51 . LYS . 27597 2 52 . ARG . 27597 2 53 . THR . 27597 2 54 . ASP . 27597 2 55 . GLU . 27597 2 56 . ALA . 27597 2 57 . ALA . 27597 2 58 . PHE . 27597 2 59 . GLN . 27597 2 60 . LYS . 27597 2 61 . LEU . 27597 2 62 . MET . 27597 2 63 . SER . 27597 2 64 . ASN . 27597 2 65 . LEU . 27597 2 66 . ASP . 27597 2 67 . SER . 27597 2 68 . ASN . 27597 2 69 . ARG . 27597 2 70 . ASP . 27597 2 71 . ASN . 27597 2 72 . GLU . 27597 2 73 . VAL . 27597 2 74 . ASP . 27597 2 75 . PHE . 27597 2 76 . GLN . 27597 2 77 . GLU . 27597 2 78 . TYR . 27597 2 79 . CYS . 27597 2 80 . VAL . 27597 2 81 . PHE . 27597 2 82 . LEU . 27597 2 83 . SER . 27597 2 84 . CYS . 27597 2 85 . ILE . 27597 2 86 . ALA . 27597 2 87 . MET . 27597 2 88 . MET . 27597 2 89 . CYS . 27597 2 90 . ASN . 27597 2 91 . GLU . 27597 2 92 . PHE . 27597 2 93 . PHE . 27597 2 94 . GLU . 27597 2 95 . GLY . 27597 2 96 . PHE . 27597 2 97 . PRO . 27597 2 98 . ASP . 27597 2 99 . LYS . 27597 2 100 . GLN . 27597 2 101 . PRO . 27597 2 102 . ARG . 27597 2 103 . LYS . 27597 2 104 . LYS . 27597 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 27597 2 . SER 2 2 27597 2 . HIS 3 3 27597 2 . MET 4 4 27597 2 . ALA 5 5 27597 2 . CYS 6 6 27597 2 . PRO 7 7 27597 2 . LEU 8 8 27597 2 . GLU 9 9 27597 2 . LYS 10 10 27597 2 . ALA 11 11 27597 2 . LEU 12 12 27597 2 . ASP 13 13 27597 2 . VAL 14 14 27597 2 . MET 15 15 27597 2 . VAL 16 16 27597 2 . SER 17 17 27597 2 . THR 18 18 27597 2 . PHE 19 19 27597 2 . HIS 20 20 27597 2 . LYS 21 21 27597 2 . TYR 22 22 27597 2 . SER 23 23 27597 2 . GLY 24 24 27597 2 . LYS 25 25 27597 2 . GLU 26 26 27597 2 . GLY 27 27 27597 2 . ASP 28 28 27597 2 . LYS 29 29 27597 2 . PHE 30 30 27597 2 . LYS 31 31 27597 2 . LEU 32 32 27597 2 . ASN 33 33 27597 2 . LYS 34 34 27597 2 . SER 35 35 27597 2 . GLU 36 36 27597 2 . LEU 37 37 27597 2 . LYS 38 38 27597 2 . GLU 39 39 27597 2 . LEU 40 40 27597 2 . LEU 41 41 27597 2 . THR 42 42 27597 2 . ARG 43 43 27597 2 . GLU 44 44 27597 2 . LEU 45 45 27597 2 . PRO 46 46 27597 2 . SER 47 47 27597 2 . PHE 48 48 27597 2 . LEU 49 49 27597 2 . GLY 50 50 27597 2 . LYS 51 51 27597 2 . ARG 52 52 27597 2 . THR 53 53 27597 2 . ASP 54 54 27597 2 . GLU 55 55 27597 2 . ALA 56 56 27597 2 . ALA 57 57 27597 2 . PHE 58 58 27597 2 . GLN 59 59 27597 2 . LYS 60 60 27597 2 . LEU 61 61 27597 2 . MET 62 62 27597 2 . SER 63 63 27597 2 . ASN 64 64 27597 2 . LEU 65 65 27597 2 . ASP 66 66 27597 2 . SER 67 67 27597 2 . ASN 68 68 27597 2 . ARG 69 69 27597 2 . ASP 70 70 27597 2 . ASN 71 71 27597 2 . GLU 72 72 27597 2 . VAL 73 73 27597 2 . ASP 74 74 27597 2 . PHE 75 75 27597 2 . GLN 76 76 27597 2 . GLU 77 77 27597 2 . TYR 78 78 27597 2 . CYS 79 79 27597 2 . VAL 80 80 27597 2 . PHE 81 81 27597 2 . LEU 82 82 27597 2 . SER 83 83 27597 2 . CYS 84 84 27597 2 . ILE 85 85 27597 2 . ALA 86 86 27597 2 . MET 87 87 27597 2 . MET 88 88 27597 2 . CYS 89 89 27597 2 . ASN 90 90 27597 2 . GLU 91 91 27597 2 . PHE 92 92 27597 2 . PHE 93 93 27597 2 . GLU 94 94 27597 2 . GLY 95 95 27597 2 . PHE 96 96 27597 2 . PRO 97 97 27597 2 . ASP 98 98 27597 2 . LYS 99 99 27597 2 . GLN 100 100 27597 2 . PRO 101 101 27597 2 . ARG 102 102 27597 2 . LYS 103 103 27597 2 . LYS 104 104 27597 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27597 _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 $p53_TAD . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27597 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 27597 _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 $p53_TAD . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . 'not known' . . . 27597 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27597 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'p53 TAD' '[U-100% 13C; U-100% 15N]' . . 1 $p53_TAD . . 0.8 . . mM . . . . 27597 1 2 S100A4 'natural abundance' . . . . . . 1.84 . . mM . . . . 27597 1 3 MES 'natural abundance' . . . . . . 20 . . mM . . . . 27597 1 4 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 27597 1 5 TCEP 'natural abundance' . . . . . . 10 . . mM . . . . 27597 1 6 'calcium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 27597 1 7 'sodium azide' 'natural abundance' . . . . . . 3 . . mM . . . . 27597 1 8 D2O [U-2H] . . . . . . 50 . . uL . . . . 27597 1 9 DSS 'natural abundance' . . . . . . 5 . . uL . . . . 27597 1 10 H2O 'natural abundance' . . . . . . 635 . . uL . . . . 27597 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 27597 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 30 . mM 27597 1 pH 5.78 . pH 27597 1 pressure 1 . atm 27597 1 temperature 313 . K 27597 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27597 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27597 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 27597 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27597 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27597 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 27597 2 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 27597 _Software.ID 3 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 27597 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 27597 3 stop_ save_ save_CcpNMR _Software.Sf_category software _Software.Sf_framecode CcpNMR _Software.Entry_ID 27597 _Software.ID 4 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 27597 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 27597 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27597 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27597 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 700 . . . 27597 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 27597 _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 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 27597 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 27597 1 3 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 27597 1 4 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 27597 1 5 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 27597 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 27597 1 7 '3D 1H-15N TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 27597 1 8 '3D HNHA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 27597 1 9 '3D C(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 27597 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27597 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27597 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27597 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27597 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27597 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _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' . . . 27597 1 2 '2D 1H-13C HSQC' . . . 27597 1 3 '3D HNCO' . . . 27597 1 4 '3D HNCA' . . . 27597 1 5 '3D HNCACB' . . . 27597 1 6 '3D 1H-15N NOESY' . . . 27597 1 7 '3D 1H-15N TOCSY' . . . 27597 1 8 '3D HNHA' . . . 27597 1 9 '3D C(CO)NH' . . . 27597 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 1 1 GLY H H 1 8.150 0.020 . 1 . . . . . -1 GLY H . 27597 1 2 . 1 . 1 1 1 GLY HA2 H 1 3.698 0.020 . 2 . . . . . -1 GLY HA2 . 27597 1 3 . 1 . 1 1 1 GLY HA3 H 1 3.714 0.020 . 2 . . . . . -1 GLY HA3 . 27597 1 4 . 1 . 1 1 1 GLY CA C 13 44.153 0.3 . 1 . . . . . -1 GLY CA . 27597 1 5 . 1 . 1 1 1 GLY N N 15 109.244 0.3 . 1 . . . . . -1 GLY N . 27597 1 6 . 1 . 1 3 3 MET H H 1 8.471 0.020 . 1 . . . . . 1 MET H . 27597 1 7 . 1 . 1 3 3 MET HB2 H 1 2.090 0.020 . 1 . . . . . 1 MET HB2 . 27597 1 8 . 1 . 1 3 3 MET HB3 H 1 2.090 0.020 . 1 . . . . . 1 MET HB3 . 27597 1 9 . 1 . 1 3 3 MET HG2 H 1 2.609 0.020 . 1 . . . . . 1 MET HG2 . 27597 1 10 . 1 . 1 3 3 MET HG3 H 1 2.609 0.020 . 1 . . . . . 1 MET HG3 . 27597 1 11 . 1 . 1 3 3 MET C C 13 175.889 0.3 . 1 . . . . . 1 MET C . 27597 1 12 . 1 . 1 3 3 MET CA C 13 55.776 0.3 . 1 . . . . . 1 MET CA . 27597 1 13 . 1 . 1 3 3 MET CB C 13 32.637 0.3 . 1 . . . . . 1 MET CB . 27597 1 14 . 1 . 1 3 3 MET N N 15 121.682 0.3 . 1 . . . . . 1 MET N . 27597 1 15 . 1 . 1 4 4 GLU H H 1 8.277 0.020 . 1 . . . . . 2 GLU H . 27597 1 16 . 1 . 1 4 4 GLU HA H 1 4.320 0.020 . 1 . . . . . 2 GLU HA . 27597 1 17 . 1 . 1 4 4 GLU HB2 H 1 1.976 0.020 . 1 . . . . . 2 GLU HB2 . 27597 1 18 . 1 . 1 4 4 GLU HB3 H 1 1.976 0.020 . 1 . . . . . 2 GLU HB3 . 27597 1 19 . 1 . 1 4 4 GLU HG2 H 1 2.252 0.020 . 1 . . . . . 2 GLU HG2 . 27597 1 20 . 1 . 1 4 4 GLU HG3 H 1 2.252 0.020 . 1 . . . . . 2 GLU HG3 . 27597 1 21 . 1 . 1 4 4 GLU CA C 13 56.527 0.3 . 1 . . . . . 2 GLU CA . 27597 1 22 . 1 . 1 4 4 GLU CB C 13 30.055 0.3 . 1 . . . . . 2 GLU CB . 27597 1 23 . 1 . 1 4 4 GLU N N 15 121.199 0.3 . 1 . . . . . 2 GLU N . 27597 1 24 . 1 . 1 5 5 GLU H H 1 8.201 0.020 . 1 . . . . . 3 GLU H . 27597 1 25 . 1 . 1 5 5 GLU HA H 1 4.665 0.020 . 1 . . . . . 3 GLU HA . 27597 1 26 . 1 . 1 5 5 GLU HB2 H 1 1.962 0.020 . 1 . . . . . 3 GLU HB2 . 27597 1 27 . 1 . 1 5 5 GLU HB3 H 1 1.962 0.020 . 1 . . . . . 3 GLU HB3 . 27597 1 28 . 1 . 1 5 5 GLU HG2 H 1 2.305 0.020 . 1 . . . . . 3 GLU HG2 . 27597 1 29 . 1 . 1 5 5 GLU HG3 H 1 2.305 0.020 . 1 . . . . . 3 GLU HG3 . 27597 1 30 . 1 . 1 5 5 GLU CA C 13 54.272 0.3 . 1 . . . . . 3 GLU CA . 27597 1 31 . 1 . 1 5 5 GLU CB C 13 29.727 0.3 . 1 . . . . . 3 GLU CB . 27597 1 32 . 1 . 1 5 5 GLU N N 15 122.882 0.3 . 1 . . . . . 3 GLU N . 27597 1 33 . 1 . 1 7 7 GLN H H 1 8.418 0.020 . 1 . . . . . 5 GLN H . 27597 1 34 . 1 . 1 7 7 GLN HA H 1 4.386 0.020 . 1 . . . . . 5 GLN HA . 27597 1 35 . 1 . 1 7 7 GLN HB3 H 1 2.068 0.020 . 1 . . . . . 5 GLN HB3 . 27597 1 36 . 1 . 1 7 7 GLN HG2 H 1 2.423 0.020 . 1 . . . . . 5 GLN HG2 . 27597 1 37 . 1 . 1 7 7 GLN HG3 H 1 2.423 0.020 . 1 . . . . . 5 GLN HG3 . 27597 1 38 . 1 . 1 7 7 GLN C C 13 176.614 0.3 . 1 . . . . . 5 GLN C . 27597 1 39 . 1 . 1 7 7 GLN CA C 13 55.653 0.3 . 1 . . . . . 5 GLN CA . 27597 1 40 . 1 . 1 7 7 GLN CB C 13 29.415 0.3 . 1 . . . . . 5 GLN CB . 27597 1 41 . 1 . 1 7 7 GLN N N 15 120.458 0.3 . 1 . . . . . 5 GLN N . 27597 1 42 . 1 . 1 8 8 SER H H 1 8.230 0.020 . 1 . . . . . 6 SER H . 27597 1 43 . 1 . 1 8 8 SER HA H 1 4.692 0.020 . 1 . . . . . 6 SER HA . 27597 1 44 . 1 . 1 8 8 SER HB2 H 1 3.833 0.020 . 1 . . . . . 6 SER HB2 . 27597 1 45 . 1 . 1 8 8 SER C C 13 176.139 0.3 . 1 . . . . . 6 SER C . 27597 1 46 . 1 . 1 8 8 SER CA C 13 58.152 0.3 . 1 . . . . . 6 SER CA . 27597 1 47 . 1 . 1 8 8 SER CB C 13 63.997 0.3 . 1 . . . . . 6 SER CB . 27597 1 48 . 1 . 1 8 8 SER N N 15 117.101 0.3 . 1 . . . . . 6 SER N . 27597 1 49 . 1 . 1 9 9 ASP H H 1 8.276 0.020 . 1 . . . . . 7 ASP H . 27597 1 50 . 1 . 1 9 9 ASP HA H 1 4.646 0.020 . 1 . . . . . 7 ASP HA . 27597 1 51 . 1 . 1 9 9 ASP HB2 H 1 2.792 0.020 . 2 . . . . . 7 ASP HB2 . 27597 1 52 . 1 . 1 9 9 ASP HB3 H 1 2.568 0.020 . 2 . . . . . 7 ASP HB3 . 27597 1 53 . 1 . 1 9 9 ASP CA C 13 52.156 0.3 . 1 . . . . . 7 ASP CA . 27597 1 54 . 1 . 1 9 9 ASP CB C 13 41.296 0.3 . 1 . . . . . 7 ASP CB . 27597 1 55 . 1 . 1 9 9 ASP N N 15 123.288 0.3 . 1 . . . . . 7 ASP N . 27597 1 56 . 1 . 1 11 11 SER H H 1 8.425 0.020 . 1 . . . . . 9 SER H . 27597 1 57 . 1 . 1 11 11 SER HA H 1 4.425 0.020 . 1 . . . . . 9 SER HA . 27597 1 58 . 1 . 1 11 11 SER HB2 H 1 3.899 0.020 . 1 . . . . . 9 SER HB2 . 27597 1 59 . 1 . 1 11 11 SER HB3 H 1 3.899 0.020 . 1 . . . . . 9 SER HB3 . 27597 1 60 . 1 . 1 11 11 SER C C 13 174.573 0.3 . 1 . . . . . 9 SER C . 27597 1 61 . 1 . 1 11 11 SER CA C 13 58.919 0.3 . 1 . . . . . 9 SER CA . 27597 1 62 . 1 . 1 11 11 SER CB C 13 63.809 0.3 . 1 . . . . . 9 SER CB . 27597 1 63 . 1 . 1 11 11 SER N N 15 115.634 0.3 . 1 . . . . . 9 SER N . 27597 1 64 . 1 . 1 12 12 VAL H H 1 7.769 0.020 . 1 . . . . . 10 VAL H . 27597 1 65 . 1 . 1 12 12 VAL HA H 1 4.188 0.020 . 1 . . . . . 10 VAL HA . 27597 1 66 . 1 . 1 12 12 VAL HB H 1 2.125 0.020 . 1 . . . . . 10 VAL HB . 27597 1 67 . 1 . 1 12 12 VAL HG11 H 1 0.921 0.020 . 1 . . . . . 10 VAL HG1 . 27597 1 68 . 1 . 1 12 12 VAL HG12 H 1 0.921 0.020 . 1 . . . . . 10 VAL HG1 . 27597 1 69 . 1 . 1 12 12 VAL HG13 H 1 0.921 0.020 . 1 . . . . . 10 VAL HG1 . 27597 1 70 . 1 . 1 12 12 VAL CA C 13 61.935 0.3 . 1 . . . . . 10 VAL CA . 27597 1 71 . 1 . 1 12 12 VAL CB C 13 32.649 0.3 . 1 . . . . . 10 VAL CB . 27597 1 72 . 1 . 1 12 12 VAL N N 15 120.524 0.3 . 1 . . . . . 10 VAL N . 27597 1 73 . 1 . 1 13 13 GLU H H 1 8.165 0.020 . 1 . . . . . 11 GLU H . 27597 1 74 . 1 . 1 13 13 GLU HA H 1 4.654 0.020 . 1 . . . . . 11 GLU HA . 27597 1 75 . 1 . 1 13 13 GLU HB2 H 1 1.921 0.020 . 1 . . . . . 11 GLU HB2 . 27597 1 76 . 1 . 1 13 13 GLU HG2 H 1 2.305 0.020 . 1 . . . . . 11 GLU HG2 . 27597 1 77 . 1 . 1 13 13 GLU CA C 13 54.071 0.3 . 1 . . . . . 11 GLU CA . 27597 1 78 . 1 . 1 13 13 GLU CB C 13 29.585 0.3 . 1 . . . . . 11 GLU CB . 27597 1 79 . 1 . 1 13 13 GLU N N 15 125.298 0.3 . 1 . . . . . 11 GLU N . 27597 1 80 . 1 . 1 16 16 LEU H H 1 8.089 0.020 . 1 . . . . . 14 LEU H . 27597 1 81 . 1 . 1 16 16 LEU HA H 1 4.294 0.020 . 1 . . . . . 14 LEU HA . 27597 1 82 . 1 . 1 16 16 LEU HB2 H 1 1.599 0.020 . 1 . . . . . 14 LEU HB2 . 27597 1 83 . 1 . 1 16 16 LEU HB3 H 1 1.599 0.020 . 1 . . . . . 14 LEU HB3 . 27597 1 84 . 1 . 1 16 16 LEU HD11 H 1 0.856 0.020 . 1 . . . . . 14 LEU HD1 . 27597 1 85 . 1 . 1 16 16 LEU HD12 H 1 0.856 0.020 . 1 . . . . . 14 LEU HD1 . 27597 1 86 . 1 . 1 16 16 LEU HD13 H 1 0.856 0.020 . 1 . . . . . 14 LEU HD1 . 27597 1 87 . 1 . 1 16 16 LEU HD21 H 1 0.856 0.020 . 1 . . . . . 14 LEU HD2 . 27597 1 88 . 1 . 1 16 16 LEU HD22 H 1 0.856 0.020 . 1 . . . . . 14 LEU HD2 . 27597 1 89 . 1 . 1 16 16 LEU HD23 H 1 0.856 0.020 . 1 . . . . . 14 LEU HD2 . 27597 1 90 . 1 . 1 16 16 LEU CA C 13 55.291 0.3 . 1 . . . . . 14 LEU CA . 27597 1 91 . 1 . 1 16 16 LEU CB C 13 42.300 0.3 . 1 . . . . . 14 LEU CB . 27597 1 92 . 1 . 1 16 16 LEU N N 15 121.092 0.3 . 1 . . . . . 14 LEU N . 27597 1 93 . 1 . 1 17 17 SER H H 1 8.118 0.020 . 1 . . . . . 15 SER H . 27597 1 94 . 1 . 1 17 17 SER HA H 1 4.475 0.020 . 1 . . . . . 15 SER HA . 27597 1 95 . 1 . 1 17 17 SER HB2 H 1 3.872 0.020 . 1 . . . . . 15 SER HB2 . 27597 1 96 . 1 . 1 17 17 SER HB3 H 1 3.872 0.020 . 1 . . . . . 15 SER HB3 . 27597 1 97 . 1 . 1 17 17 SER CA C 13 58.159 0.3 . 1 . . . . . 15 SER CA . 27597 1 98 . 1 . 1 17 17 SER CB C 13 63.994 0.3 . 1 . . . . . 15 SER CB . 27597 1 99 . 1 . 1 17 17 SER N N 15 115.780 0.3 . 1 . . . . . 15 SER N . 27597 1 100 . 1 . 1 18 18 GLN H H 1 8.317 0.020 . 1 . . . . . 16 GLN H . 27597 1 101 . 1 . 1 18 18 GLN HA H 1 4.316 0.020 . 1 . . . . . 16 GLN HA . 27597 1 102 . 1 . 1 18 18 GLN HB2 H 1 1.989 0.020 . 1 . . . . . 16 GLN HB2 . 27597 1 103 . 1 . 1 18 18 GLN HB3 H 1 1.989 0.020 . 1 . . . . . 16 GLN HB3 . 27597 1 104 . 1 . 1 18 18 GLN HG2 H 1 2.292 0.020 . 1 . . . . . 16 GLN HG2 . 27597 1 105 . 1 . 1 18 18 GLN HG3 H 1 2.292 0.020 . 1 . . . . . 16 GLN HG3 . 27597 1 106 . 1 . 1 18 18 GLN CA C 13 56.527 0.3 . 1 . . . . . 16 GLN CA . 27597 1 107 . 1 . 1 18 18 GLN CB C 13 29.151 0.3 . 1 . . . . . 16 GLN CB . 27597 1 108 . 1 . 1 18 18 GLN N N 15 121.797 0.3 . 1 . . . . . 16 GLN N . 27597 1 109 . 1 . 1 19 19 GLU H H 1 8.359 0.020 . 1 . . . . . 17 GLU H . 27597 1 110 . 1 . 1 19 19 GLU HA H 1 4.280 0.020 . 1 . . . . . 17 GLU HA . 27597 1 111 . 1 . 1 19 19 GLU HB2 H 1 1.936 0.020 . 1 . . . . . 17 GLU HB2 . 27597 1 112 . 1 . 1 19 19 GLU HB3 H 1 1.936 0.020 . 1 . . . . . 17 GLU HB3 . 27597 1 113 . 1 . 1 19 19 GLU HG2 H 1 2.239 0.020 . 1 . . . . . 17 GLU HG2 . 27597 1 114 . 1 . 1 19 19 GLU HG3 H 1 2.239 0.020 . 1 . . . . . 17 GLU HG3 . 27597 1 115 . 1 . 1 19 19 GLU CA C 13 57.152 0.3 . 1 . . . . . 17 GLU CA . 27597 1 116 . 1 . 1 19 19 GLU CB C 13 29.601 0.3 . 1 . . . . . 17 GLU CB . 27597 1 117 . 1 . 1 19 19 GLU N N 15 120.870 0.3 . 1 . . . . . 17 GLU N . 27597 1 118 . 1 . 1 20 20 THR H H 1 7.926 0.020 . 1 . . . . . 18 THR H . 27597 1 119 . 1 . 1 20 20 THR HB H 1 4.176 0.020 . 1 . . . . . 18 THR HB . 27597 1 120 . 1 . 1 20 20 THR HG21 H 1 1.001 0.020 . 1 . . . . . 18 THR HG2 . 27597 1 121 . 1 . 1 20 20 THR HG22 H 1 1.001 0.020 . 1 . . . . . 18 THR HG2 . 27597 1 122 . 1 . 1 20 20 THR HG23 H 1 1.001 0.020 . 1 . . . . . 18 THR HG2 . 27597 1 123 . 1 . 1 20 20 THR C C 13 175.277 0.3 . 1 . . . . . 18 THR C . 27597 1 124 . 1 . 1 20 20 THR CA C 13 62.657 0.3 . 1 . . . . . 18 THR CA . 27597 1 125 . 1 . 1 20 20 THR CB C 13 69.697 0.3 . 1 . . . . . 18 THR CB . 27597 1 126 . 1 . 1 20 20 THR N N 15 114.331 0.3 . 1 . . . . . 18 THR N . 27597 1 127 . 1 . 1 21 21 PHE H H 1 8.072 0.020 . 1 . . . . . 19 PHE H . 27597 1 128 . 1 . 1 21 21 PHE HA H 1 4.475 0.020 . 1 . . . . . 19 PHE HA . 27597 1 129 . 1 . 1 21 21 PHE HB2 H 1 3.029 0.020 . 1 . . . . . 19 PHE HB2 . 27597 1 130 . 1 . 1 21 21 PHE HB3 H 1 3.029 0.020 . 1 . . . . . 19 PHE HB3 . 27597 1 131 . 1 . 1 21 21 PHE HE1 H 1 7.152 0.020 . 1 . . . . . 19 PHE HE1 . 27597 1 132 . 1 . 1 21 21 PHE HE2 H 1 7.152 0.020 . 1 . . . . . 19 PHE HE2 . 27597 1 133 . 1 . 1 21 21 PHE CA C 13 58.552 0.3 . 1 . . . . . 19 PHE CA . 27597 1 134 . 1 . 1 21 21 PHE CB C 13 38.868 0.3 . 1 . . . . . 19 PHE CB . 27597 1 135 . 1 . 1 21 21 PHE N N 15 120.560 0.3 . 1 . . . . . 19 PHE N . 27597 1 136 . 1 . 1 22 22 SER H H 1 7.896 0.020 . 1 . . . . . 20 SER H . 27597 1 137 . 1 . 1 22 22 SER HA H 1 4.280 0.020 . 1 . . . . . 20 SER HA . 27597 1 138 . 1 . 1 22 22 SER HB2 H 1 3.859 0.020 . 1 . . . . . 20 SER HB2 . 27597 1 139 . 1 . 1 22 22 SER HB3 H 1 3.859 0.020 . 1 . . . . . 20 SER HB3 . 27597 1 140 . 1 . 1 22 22 SER CA C 13 59.774 0.3 . 1 . . . . . 20 SER CA . 27597 1 141 . 1 . 1 22 22 SER CB C 13 63.650 0.3 . 1 . . . . . 20 SER CB . 27597 1 142 . 1 . 1 22 22 SER N N 15 114.950 0.3 . 1 . . . . . 20 SER N . 27597 1 143 . 1 . 1 23 23 ASP H H 1 7.932 0.020 . 1 . . . . . 21 ASP H . 27597 1 144 . 1 . 1 23 23 ASP HB2 H 1 2.595 0.020 . 1 . . . . . 21 ASP HB2 . 27597 1 145 . 1 . 1 23 23 ASP HB3 H 1 2.595 0.020 . 1 . . . . . 21 ASP HB3 . 27597 1 146 . 1 . 1 23 23 ASP C C 13 175.277 0.3 . 1 . . . . . 21 ASP C . 27597 1 147 . 1 . 1 23 23 ASP CA C 13 55.035 0.3 . 1 . . . . . 21 ASP CA . 27597 1 148 . 1 . 1 23 23 ASP CB C 13 41.159 0.3 . 1 . . . . . 21 ASP CB . 27597 1 149 . 1 . 1 23 23 ASP N N 15 120.202 0.3 . 1 . . . . . 21 ASP N . 27597 1 150 . 1 . 1 24 24 LEU H H 1 8.038 0.020 . 1 . . . . . 22 LEU H . 27597 1 151 . 1 . 1 24 24 LEU HA H 1 4.475 0.020 . 1 . . . . . 22 LEU HA . 27597 1 152 . 1 . 1 24 24 LEU HB2 H 1 1.607 0.020 . 1 . . . . . 22 LEU HB2 . 27597 1 153 . 1 . 1 24 24 LEU HB3 H 1 1.607 0.020 . 1 . . . . . 22 LEU HB3 . 27597 1 154 . 1 . 1 24 24 LEU HD11 H 1 0.764 0.020 . 1 . . . . . 22 LEU HD1 . 27597 1 155 . 1 . 1 24 24 LEU HD12 H 1 0.764 0.020 . 1 . . . . . 22 LEU HD1 . 27597 1 156 . 1 . 1 24 24 LEU HD13 H 1 0.764 0.020 . 1 . . . . . 22 LEU HD1 . 27597 1 157 . 1 . 1 24 24 LEU HD21 H 1 0.764 0.020 . 1 . . . . . 22 LEU HD2 . 27597 1 158 . 1 . 1 24 24 LEU HD22 H 1 0.764 0.020 . 1 . . . . . 22 LEU HD2 . 27597 1 159 . 1 . 1 24 24 LEU HD23 H 1 0.764 0.020 . 1 . . . . . 22 LEU HD2 . 27597 1 160 . 1 . 1 24 24 LEU CA C 13 57.452 0.3 . 1 . . . . . 22 LEU CA . 27597 1 161 . 1 . 1 24 24 LEU N N 15 120.563 0.3 . 1 . . . . . 22 LEU N . 27597 1 162 . 1 . 1 25 25 TRP H H 1 7.661 0.020 . 1 . . . . . 23 TRP H . 27597 1 163 . 1 . 1 25 25 TRP HA H 1 4.320 0.020 . 1 . . . . . 23 TRP HA . 27597 1 164 . 1 . 1 25 25 TRP HB2 H 1 3.266 0.020 . 1 . . . . . 23 TRP HB2 . 27597 1 165 . 1 . 1 25 25 TRP C C 13 177.378 0.3 . 1 . . . . . 23 TRP C . 27597 1 166 . 1 . 1 25 25 TRP CA C 13 58.773 0.3 . 1 . . . . . 23 TRP CA . 27597 1 167 . 1 . 1 25 25 TRP CB C 13 28.547 0.3 . 1 . . . . . 23 TRP CB . 27597 1 168 . 1 . 1 25 25 TRP N N 15 116.159 0.3 . 1 . . . . . 23 TRP N . 27597 1 169 . 1 . 1 26 26 LYS H H 1 7.397 0.020 . 1 . . . . . 24 LYS H . 27597 1 170 . 1 . 1 26 26 LYS HA H 1 4.136 0.020 . 1 . . . . . 24 LYS HA . 27597 1 171 . 1 . 1 26 26 LYS HB2 H 1 1.739 0.020 . 1 . . . . . 24 LYS HB2 . 27597 1 172 . 1 . 1 26 26 LYS HB3 H 1 1.739 0.020 . 1 . . . . . 24 LYS HB3 . 27597 1 173 . 1 . 1 26 26 LYS HG2 H 1 1.225 0.020 . 1 . . . . . 24 LYS HG2 . 27597 1 174 . 1 . 1 26 26 LYS HG3 H 1 1.225 0.020 . 1 . . . . . 24 LYS HG3 . 27597 1 175 . 1 . 1 26 26 LYS C C 13 176.848 0.3 . 1 . . . . . 24 LYS C . 27597 1 176 . 1 . 1 26 26 LYS CA C 13 57.362 0.3 . 1 . . . . . 24 LYS CA . 27597 1 177 . 1 . 1 26 26 LYS CB C 13 32.387 0.3 . 1 . . . . . 24 LYS CB . 27597 1 178 . 1 . 1 26 26 LYS N N 15 117.639 0.3 . 1 . . . . . 24 LYS N . 27597 1 179 . 1 . 1 27 27 LEU H H 1 7.568 0.020 . 1 . . . . . 25 LEU H . 27597 1 180 . 1 . 1 27 27 LEU HA H 1 4.254 0.020 . 1 . . . . . 25 LEU HA . 27597 1 181 . 1 . 1 27 27 LEU HB2 H 1 1.712 0.020 . 1 . . . . . 25 LEU HB2 . 27597 1 182 . 1 . 1 27 27 LEU HB3 H 1 1.712 0.020 . 1 . . . . . 25 LEU HB3 . 27597 1 183 . 1 . 1 27 27 LEU HD11 H 1 0.843 0.020 . 1 . . . . . 25 LEU HD1 . 27597 1 184 . 1 . 1 27 27 LEU HD12 H 1 0.843 0.020 . 1 . . . . . 25 LEU HD1 . 27597 1 185 . 1 . 1 27 27 LEU HD13 H 1 0.843 0.020 . 1 . . . . . 25 LEU HD1 . 27597 1 186 . 1 . 1 27 27 LEU HD21 H 1 0.843 0.020 . 1 . . . . . 25 LEU HD2 . 27597 1 187 . 1 . 1 27 27 LEU HD22 H 1 0.843 0.020 . 1 . . . . . 25 LEU HD2 . 27597 1 188 . 1 . 1 27 27 LEU HD23 H 1 0.843 0.020 . 1 . . . . . 25 LEU HD2 . 27597 1 189 . 1 . 1 27 27 LEU C C 13 176.961 0.3 . 1 . . . . . 25 LEU C . 27597 1 190 . 1 . 1 27 27 LEU CA C 13 55.281 0.3 . 1 . . . . . 25 LEU CA . 27597 1 191 . 1 . 1 27 27 LEU CB C 13 42.611 0.3 . 1 . . . . . 25 LEU CB . 27597 1 192 . 1 . 1 27 27 LEU N N 15 118.527 0.3 . 1 . . . . . 25 LEU N . 27597 1 193 . 1 . 1 28 28 LEU H H 1 7.443 0.020 . 1 . . . . . 26 LEU H . 27597 1 194 . 1 . 1 28 28 LEU HA H 1 4.178 0.020 . 1 . . . . . 26 LEU HA . 27597 1 195 . 1 . 1 28 28 LEU HB2 H 1 1.686 0.020 . 1 . . . . . 26 LEU HB2 . 27597 1 196 . 1 . 1 28 28 LEU HB3 H 1 1.686 0.020 . 1 . . . . . 26 LEU HB3 . 27597 1 197 . 1 . 1 28 28 LEU HD11 H 1 0.856 0.020 . 1 . . . . . 26 LEU HD1 . 27597 1 198 . 1 . 1 28 28 LEU HD12 H 1 0.856 0.020 . 1 . . . . . 26 LEU HD1 . 27597 1 199 . 1 . 1 28 28 LEU HD13 H 1 0.856 0.020 . 1 . . . . . 26 LEU HD1 . 27597 1 200 . 1 . 1 28 28 LEU HD21 H 1 0.856 0.020 . 1 . . . . . 26 LEU HD2 . 27597 1 201 . 1 . 1 28 28 LEU HD22 H 1 0.856 0.020 . 1 . . . . . 26 LEU HD2 . 27597 1 202 . 1 . 1 28 28 LEU HD23 H 1 0.856 0.020 . 1 . . . . . 26 LEU HD2 . 27597 1 203 . 1 . 1 28 28 LEU CA C 13 54.036 0.3 . 1 . . . . . 26 LEU CA . 27597 1 204 . 1 . 1 28 28 LEU CB C 13 41.296 0.3 . 1 . . . . . 26 LEU CB . 27597 1 205 . 1 . 1 28 28 LEU N N 15 120.371 0.3 . 1 . . . . . 26 LEU N . 27597 1 206 . 1 . 1 30 30 GLU H H 1 8.234 0.020 . 1 . . . . . 28 GLU H . 27597 1 207 . 1 . 1 30 30 GLU HA H 1 4.201 0.020 . 1 . . . . . 28 GLU HA . 27597 1 208 . 1 . 1 30 30 GLU HB2 H 1 1.989 0.020 . 1 . . . . . 28 GLU HB2 . 27597 1 209 . 1 . 1 30 30 GLU HB3 H 1 1.989 0.020 . 1 . . . . . 28 GLU HB3 . 27597 1 210 . 1 . 1 30 30 GLU HG2 H 1 2.292 0.020 . 1 . . . . . 28 GLU HG2 . 27597 1 211 . 1 . 1 30 30 GLU HG3 H 1 2.292 0.020 . 1 . . . . . 28 GLU HG3 . 27597 1 212 . 1 . 1 30 30 GLU CA C 13 57.235 0.3 . 1 . . . . . 28 GLU CA . 27597 1 213 . 1 . 1 30 30 GLU CB C 13 29.838 0.3 . 1 . . . . . 28 GLU CB . 27597 1 214 . 1 . 1 30 30 GLU N N 15 118.810 0.3 . 1 . . . . . 28 GLU N . 27597 1 215 . 1 . 1 31 31 ASN H H 1 8.165 0.020 . 1 . . . . . 29 ASN H . 27597 1 216 . 1 . 1 31 31 ASN HA H 1 4.475 0.020 . 1 . . . . . 29 ASN HA . 27597 1 217 . 1 . 1 31 31 ASN HB2 H 1 2.819 0.020 . 1 . . . . . 29 ASN HB2 . 27597 1 218 . 1 . 1 31 31 ASN HB3 H 1 2.819 0.020 . 1 . . . . . 29 ASN HB3 . 27597 1 219 . 1 . 1 31 31 ASN C C 13 174.728 0.3 . 1 . . . . . 29 ASN C . 27597 1 220 . 1 . 1 31 31 ASN CA C 13 53.529 0.3 . 1 . . . . . 29 ASN CA . 27597 1 221 . 1 . 1 31 31 ASN CB C 13 38.866 0.3 . 1 . . . . . 29 ASN CB . 27597 1 222 . 1 . 1 31 31 ASN N N 15 117.059 0.3 . 1 . . . . . 29 ASN N . 27597 1 223 . 1 . 1 32 32 ASN H H 1 8.108 0.020 . 1 . . . . . 30 ASN H . 27597 1 224 . 1 . 1 32 32 ASN HB2 H 1 2.792 0.020 . 1 . . . . . 30 ASN HB2 . 27597 1 225 . 1 . 1 32 32 ASN HB3 H 1 2.792 0.020 . 1 . . . . . 30 ASN HB3 . 27597 1 226 . 1 . 1 32 32 ASN C C 13 177.650 0.3 . 1 . . . . . 30 ASN C . 27597 1 227 . 1 . 1 32 32 ASN CA C 13 53.582 0.3 . 1 . . . . . 30 ASN CA . 27597 1 228 . 1 . 1 32 32 ASN CB C 13 39.097 0.3 . 1 . . . . . 30 ASN CB . 27597 1 229 . 1 . 1 32 32 ASN N N 15 118.122 0.3 . 1 . . . . . 30 ASN N . 27597 1 230 . 1 . 1 33 33 VAL H H 1 7.835 0.020 . 1 . . . . . 31 VAL H . 27597 1 231 . 1 . 1 33 33 VAL HA H 1 4.175 0.020 . 1 . . . . . 31 VAL HA . 27597 1 232 . 1 . 1 33 33 VAL HB H 1 2.120 0.020 . 1 . . . . . 31 VAL HB . 27597 1 233 . 1 . 1 33 33 VAL HG11 H 1 0.922 0.020 . 1 . . . . . 31 VAL HG1 . 27597 1 234 . 1 . 1 33 33 VAL HG12 H 1 0.922 0.020 . 1 . . . . . 31 VAL HG1 . 27597 1 235 . 1 . 1 33 33 VAL HG13 H 1 0.922 0.020 . 1 . . . . . 31 VAL HG1 . 27597 1 236 . 1 . 1 33 33 VAL HG21 H 1 0.922 0.020 . 1 . . . . . 31 VAL HG2 . 27597 1 237 . 1 . 1 33 33 VAL HG22 H 1 0.922 0.020 . 1 . . . . . 31 VAL HG2 . 27597 1 238 . 1 . 1 33 33 VAL HG23 H 1 0.922 0.020 . 1 . . . . . 31 VAL HG2 . 27597 1 239 . 1 . 1 33 33 VAL C C 13 174.614 0.3 . 1 . . . . . 31 VAL C . 27597 1 240 . 1 . 1 33 33 VAL CA C 13 62.239 0.3 . 1 . . . . . 31 VAL CA . 27597 1 241 . 1 . 1 33 33 VAL CB C 13 32.366 0.3 . 1 . . . . . 31 VAL CB . 27597 1 242 . 1 . 1 33 33 VAL N N 15 118.588 0.3 . 1 . . . . . 31 VAL N . 27597 1 243 . 1 . 1 34 34 LEU H H 1 8.007 0.020 . 1 . . . . . 32 LEU H . 27597 1 244 . 1 . 1 34 34 LEU HA H 1 4.386 0.020 . 1 . . . . . 32 LEU HA . 27597 1 245 . 1 . 1 34 34 LEU HB2 H 1 1.633 0.020 . 1 . . . . . 32 LEU HB2 . 27597 1 246 . 1 . 1 34 34 LEU HB3 H 1 1.633 0.020 . 1 . . . . . 32 LEU HB3 . 27597 1 247 . 1 . 1 34 34 LEU C C 13 176.562 0.3 . 1 . . . . . 32 LEU C . 27597 1 248 . 1 . 1 34 34 LEU CA C 13 54.652 0.3 . 1 . . . . . 32 LEU CA . 27597 1 249 . 1 . 1 34 34 LEU CB C 13 42.322 0.3 . 1 . . . . . 32 LEU CB . 27597 1 250 . 1 . 1 34 34 LEU N N 15 123.612 0.3 . 1 . . . . . 32 LEU N . 27597 1 251 . 1 . 1 35 35 SER H H 1 7.936 0.020 . 1 . . . . . 33 SER H . 27597 1 252 . 1 . 1 35 35 SER HA H 1 4.676 0.020 . 1 . . . . . 33 SER HA . 27597 1 253 . 1 . 1 35 35 SER HB2 H 1 3.846 0.020 . 1 . . . . . 33 SER HB2 . 27597 1 254 . 1 . 1 35 35 SER HB3 H 1 3.846 0.020 . 1 . . . . . 33 SER HB3 . 27597 1 255 . 1 . 1 35 35 SER CA C 13 56.653 0.3 . 1 . . . . . 33 SER CA . 27597 1 256 . 1 . 1 35 35 SER CB C 13 63.409 0.3 . 1 . . . . . 33 SER CB . 27597 1 257 . 1 . 1 35 35 SER N N 15 117.645 0.3 . 1 . . . . . 33 SER N . 27597 1 258 . 1 . 1 39 39 SER H H 1 8.274 0.020 . 1 . . . . . 37 SER H . 27597 1 259 . 1 . 1 39 39 SER HA H 1 4.636 0.020 . 1 . . . . . 37 SER HA . 27597 1 260 . 1 . 1 39 39 SER HB3 H 1 4.175 0.020 . 1 . . . . . 37 SER HB3 . 27597 1 261 . 1 . 1 39 39 SER C C 13 176.051 0.3 . 1 . . . . . 37 SER C . 27597 1 262 . 1 . 1 39 39 SER CA C 13 60.448 0.3 . 1 . . . . . 37 SER CA . 27597 1 263 . 1 . 1 39 39 SER CB C 13 63.014 0.3 . 1 . . . . . 37 SER CB . 27597 1 264 . 1 . 1 39 39 SER N N 15 116.441 0.3 . 1 . . . . . 37 SER N . 27597 1 265 . 1 . 1 40 40 GLN H H 1 8.324 0.020 . 1 . . . . . 38 GLN H . 27597 1 266 . 1 . 1 40 40 GLN HA H 1 4.280 0.020 . 1 . . . . . 38 GLN HA . 27597 1 267 . 1 . 1 40 40 GLN HB3 H 1 2.068 0.020 . 1 . . . . . 38 GLN HB3 . 27597 1 268 . 1 . 1 40 40 GLN HG2 H 1 2.384 0.020 . 1 . . . . . 38 GLN HG2 . 27597 1 269 . 1 . 1 40 40 GLN HG3 H 1 2.384 0.020 . 1 . . . . . 38 GLN HG3 . 27597 1 270 . 1 . 1 40 40 GLN C C 13 176.545 0.3 . 1 . . . . . 38 GLN C . 27597 1 271 . 1 . 1 40 40 GLN CA C 13 57.385 0.3 . 1 . . . . . 38 GLN CA . 27597 1 272 . 1 . 1 40 40 GLN CB C 13 28.279 0.3 . 1 . . . . . 38 GLN CB . 27597 1 273 . 1 . 1 40 40 GLN N N 15 120.815 0.3 . 1 . . . . . 38 GLN N . 27597 1 274 . 1 . 1 41 41 ALA H H 1 7.931 0.020 . 1 . . . . . 39 ALA H . 27597 1 275 . 1 . 1 41 41 ALA HA H 1 4.228 0.020 . 1 . . . . . 39 ALA HA . 27597 1 276 . 1 . 1 41 41 ALA HB1 H 1 1.436 0.020 . 1 . . . . . 39 ALA HB . 27597 1 277 . 1 . 1 41 41 ALA HB2 H 1 1.436 0.020 . 1 . . . . . 39 ALA HB . 27597 1 278 . 1 . 1 41 41 ALA HB3 H 1 1.436 0.020 . 1 . . . . . 39 ALA HB . 27597 1 279 . 1 . 1 41 41 ALA CA C 13 53.880 0.3 . 1 . . . . . 39 ALA CA . 27597 1 280 . 1 . 1 41 41 ALA CB C 13 18.816 0.3 . 1 . . . . . 39 ALA CB . 27597 1 281 . 1 . 1 41 41 ALA N N 15 121.688 0.3 . 1 . . . . . 39 ALA N . 27597 1 282 . 1 . 1 42 42 MET H H 1 7.818 0.020 . 1 . . . . . 40 MET H . 27597 1 283 . 1 . 1 42 42 MET HA H 1 4.373 0.020 . 1 . . . . . 40 MET HA . 27597 1 284 . 1 . 1 42 42 MET HB2 H 1 2.120 0.020 . 1 . . . . . 40 MET HB2 . 27597 1 285 . 1 . 1 42 42 MET HB3 H 1 2.120 0.020 . 1 . . . . . 40 MET HB3 . 27597 1 286 . 1 . 1 42 42 MET HG2 H 1 2.489 0.020 . 2 . . . . . 40 MET HG2 . 27597 1 287 . 1 . 1 42 42 MET HG3 H 1 2.634 0.020 . 2 . . . . . 40 MET HG3 . 27597 1 288 . 1 . 1 42 42 MET C C 13 176.204 0.3 . 1 . . . . . 40 MET C . 27597 1 289 . 1 . 1 42 42 MET CA C 13 56.022 0.3 . 1 . . . . . 40 MET CA . 27597 1 290 . 1 . 1 42 42 MET CB C 13 32.722 0.3 . 1 . . . . . 40 MET CB . 27597 1 291 . 1 . 1 42 42 MET N N 15 114.966 0.3 . 1 . . . . . 40 MET N . 27597 1 292 . 1 . 1 43 43 ASP H H 1 7.770 0.020 . 1 . . . . . 41 ASP H . 27597 1 293 . 1 . 1 43 43 ASP HA H 1 4.491 0.020 . 1 . . . . . 41 ASP HA . 27597 1 294 . 1 . 1 43 43 ASP HB2 H 1 2.660 0.020 . 1 . . . . . 41 ASP HB2 . 27597 1 295 . 1 . 1 43 43 ASP HB3 H 1 2.660 0.020 . 1 . . . . . 41 ASP HB3 . 27597 1 296 . 1 . 1 43 43 ASP C C 13 176.645 0.3 . 1 . . . . . 41 ASP C . 27597 1 297 . 1 . 1 43 43 ASP CA C 13 56.658 0.3 . 1 . . . . . 41 ASP CA . 27597 1 298 . 1 . 1 43 43 ASP CB C 13 40.529 0.3 . 1 . . . . . 41 ASP CB . 27597 1 299 . 1 . 1 43 43 ASP N N 15 119.075 0.3 . 1 . . . . . 41 ASP N . 27597 1 300 . 1 . 1 44 44 ASP H H 1 8.128 0.020 . 1 . . . . . 42 ASP H . 27597 1 301 . 1 . 1 44 44 ASP HB2 H 1 2.660 0.020 . 1 . . . . . 42 ASP HB2 . 27597 1 302 . 1 . 1 44 44 ASP HB3 H 1 2.660 0.020 . 1 . . . . . 42 ASP HB3 . 27597 1 303 . 1 . 1 44 44 ASP C C 13 176.848 0.3 . 1 . . . . . 42 ASP C . 27597 1 304 . 1 . 1 44 44 ASP CA C 13 55.530 0.3 . 1 . . . . . 42 ASP CA . 27597 1 305 . 1 . 1 44 44 ASP CB C 13 40.807 0.3 . 1 . . . . . 42 ASP CB . 27597 1 306 . 1 . 1 44 44 ASP N N 15 117.487 0.3 . 1 . . . . . 42 ASP N . 27597 1 307 . 1 . 1 45 45 LEU H H 1 7.626 0.020 . 1 . . . . . 43 LEU H . 27597 1 308 . 1 . 1 45 45 LEU HA H 1 4.439 0.020 . 1 . . . . . 43 LEU HA . 27597 1 309 . 1 . 1 45 45 LEU HB2 H 1 1.739 0.020 . 1 . . . . . 43 LEU HB2 . 27597 1 310 . 1 . 1 45 45 LEU HB3 H 1 1.739 0.020 . 1 . . . . . 43 LEU HB3 . 27597 1 311 . 1 . 1 45 45 LEU HD11 H 1 0.896 0.020 . 1 . . . . . 43 LEU HD1 . 27597 1 312 . 1 . 1 45 45 LEU HD12 H 1 0.896 0.020 . 1 . . . . . 43 LEU HD1 . 27597 1 313 . 1 . 1 45 45 LEU HD13 H 1 0.896 0.020 . 1 . . . . . 43 LEU HD1 . 27597 1 314 . 1 . 1 45 45 LEU HD21 H 1 0.896 0.020 . 1 . . . . . 43 LEU HD2 . 27597 1 315 . 1 . 1 45 45 LEU HD22 H 1 0.896 0.020 . 1 . . . . . 43 LEU HD2 . 27597 1 316 . 1 . 1 45 45 LEU HD23 H 1 0.896 0.020 . 1 . . . . . 43 LEU HD2 . 27597 1 317 . 1 . 1 45 45 LEU C C 13 178.627 0.3 . 1 . . . . . 43 LEU C . 27597 1 318 . 1 . 1 45 45 LEU CA C 13 55.037 0.3 . 1 . . . . . 43 LEU CA . 27597 1 319 . 1 . 1 45 45 LEU CB C 13 42.736 0.3 . 1 . . . . . 43 LEU CB . 27597 1 320 . 1 . 1 45 45 LEU N N 15 118.798 0.3 . 1 . . . . . 43 LEU N . 27597 1 321 . 1 . 1 46 46 MET H H 1 7.872 0.020 . 1 . . . . . 44 MET H . 27597 1 322 . 1 . 1 46 46 MET HA H 1 4.412 0.020 . 1 . . . . . 44 MET HA . 27597 1 323 . 1 . 1 46 46 MET HB2 H 1 2.093 0.020 . 1 . . . . . 44 MET HB2 . 27597 1 324 . 1 . 1 46 46 MET HB3 H 1 2.093 0.020 . 1 . . . . . 44 MET HB3 . 27597 1 325 . 1 . 1 46 46 MET HG2 H 1 2.506 0.020 . 1 . . . . . 44 MET HG2 . 27597 1 326 . 1 . 1 46 46 MET HG3 H 1 2.506 0.020 . 1 . . . . . 44 MET HG3 . 27597 1 327 . 1 . 1 46 46 MET CA C 13 55.509 0.3 . 1 . . . . . 44 MET CA . 27597 1 328 . 1 . 1 46 46 MET CB C 13 31.806 0.3 . 1 . . . . . 44 MET CB . 27597 1 329 . 1 . 1 46 46 MET N N 15 116.598 0.3 . 1 . . . . . 44 MET N . 27597 1 330 . 1 . 1 47 47 LEU H H 1 7.787 0.020 . 1 . . . . . 45 LEU H . 27597 1 331 . 1 . 1 47 47 LEU HA H 1 4.491 0.020 . 1 . . . . . 45 LEU HA . 27597 1 332 . 1 . 1 47 47 LEU HB2 H 1 1.478 0.020 . 1 . . . . . 45 LEU HB2 . 27597 1 333 . 1 . 1 47 47 LEU HD11 H 1 0.659 0.020 . 1 . . . . . 45 LEU HD1 . 27597 1 334 . 1 . 1 47 47 LEU HD12 H 1 0.659 0.020 . 1 . . . . . 45 LEU HD1 . 27597 1 335 . 1 . 1 47 47 LEU HD13 H 1 0.659 0.020 . 1 . . . . . 45 LEU HD1 . 27597 1 336 . 1 . 1 47 47 LEU HD21 H 1 0.659 0.020 . 1 . . . . . 45 LEU HD2 . 27597 1 337 . 1 . 1 47 47 LEU HD22 H 1 0.659 0.020 . 1 . . . . . 45 LEU HD2 . 27597 1 338 . 1 . 1 47 47 LEU HD23 H 1 0.659 0.020 . 1 . . . . . 45 LEU HD2 . 27597 1 339 . 1 . 1 47 47 LEU CA C 13 54.125 0.3 . 1 . . . . . 45 LEU CA . 27597 1 340 . 1 . 1 47 47 LEU CB C 13 43.523 0.3 . 1 . . . . . 45 LEU CB . 27597 1 341 . 1 . 1 47 47 LEU N N 15 121.964 0.3 . 1 . . . . . 45 LEU N . 27597 1 342 . 1 . 1 48 48 SER HA H 1 4.768 0.020 . 1 . . . . . 46 SER HA . 27597 1 343 . 1 . 1 48 48 SER HB2 H 1 3.912 0.020 . 1 . . . . . 46 SER HB2 . 27597 1 344 . 1 . 1 48 48 SER CA C 13 55.904 0.3 . 1 . . . . . 46 SER CA . 27597 1 345 . 1 . 1 48 48 SER CB C 13 63.753 0.3 . 1 . . . . . 46 SER CB . 27597 1 346 . 1 . 1 48 48 SER N N 15 117.541 0.3 . 1 . . . . . 46 SER N . 27597 1 347 . 1 . 1 50 50 ASN H H 1 7.926 0.020 . 1 . . . . . 48 ASN H . 27597 1 348 . 1 . 1 50 50 ASN HA H 1 4.544 0.020 . 1 . . . . . 48 ASN HA . 27597 1 349 . 1 . 1 50 50 ASN CA C 13 53.373 0.3 . 1 . . . . . 48 ASN CA . 27597 1 350 . 1 . 1 50 50 ASN CB C 13 41.740 0.3 . 1 . . . . . 48 ASN CB . 27597 1 351 . 1 . 1 50 50 ASN N N 15 122.398 0.3 . 1 . . . . . 48 ASN N . 27597 1 352 . 1 . 1 53 53 GLU H H 1 8.237 0.020 . 1 . . . . . 51 GLU H . 27597 1 353 . 1 . 1 53 53 GLU HA H 1 3.912 0.020 . 1 . . . . . 51 GLU HA . 27597 1 354 . 1 . 1 53 53 GLU HB2 H 1 2.120 0.020 . 1 . . . . . 51 GLU HB2 . 27597 1 355 . 1 . 1 53 53 GLU HB3 H 1 2.120 0.020 . 1 . . . . . 51 GLU HB3 . 27597 1 356 . 1 . 1 53 53 GLU CA C 13 59.400 0.3 . 1 . . . . . 51 GLU CA . 27597 1 357 . 1 . 1 53 53 GLU CB C 13 29.289 0.3 . 1 . . . . . 51 GLU CB . 27597 1 358 . 1 . 1 53 53 GLU N N 15 119.997 0.3 . 1 . . . . . 51 GLU N . 27597 1 359 . 1 . 1 55 55 TRP H H 1 7.850 0.020 . 1 . . . . . 53 TRP H . 27597 1 360 . 1 . 1 55 55 TRP HA H 1 4.188 0.020 . 1 . . . . . 53 TRP HA . 27597 1 361 . 1 . 1 55 55 TRP CA C 13 57.526 0.3 . 1 . . . . . 53 TRP CA . 27597 1 362 . 1 . 1 55 55 TRP CB C 13 28.613 0.3 . 1 . . . . . 53 TRP CB . 27597 1 363 . 1 . 1 55 55 TRP N N 15 116.538 0.3 . 1 . . . . . 53 TRP N . 27597 1 364 . 1 . 1 57 57 THR H H 1 7.822 0.020 . 1 . . . . . 55 THR H . 27597 1 365 . 1 . 1 57 57 THR HA H 1 4.346 0.020 . 1 . . . . . 55 THR HA . 27597 1 366 . 1 . 1 57 57 THR HG21 H 1 1.238 0.020 . 1 . . . . . 55 THR HG2 . 27597 1 367 . 1 . 1 57 57 THR HG22 H 1 1.238 0.020 . 1 . . . . . 55 THR HG2 . 27597 1 368 . 1 . 1 57 57 THR HG23 H 1 1.238 0.020 . 1 . . . . . 55 THR HG2 . 27597 1 369 . 1 . 1 57 57 THR C C 13 174.493 0.3 . 1 . . . . . 55 THR C . 27597 1 370 . 1 . 1 57 57 THR CA C 13 62.523 0.3 . 1 . . . . . 55 THR CA . 27597 1 371 . 1 . 1 57 57 THR CB C 13 70.138 0.3 . 1 . . . . . 55 THR CB . 27597 1 372 . 1 . 1 57 57 THR N N 15 112.749 0.3 . 1 . . . . . 55 THR N . 27597 1 373 . 1 . 1 58 58 GLU H H 1 8.257 0.020 . 1 . . . . . 56 GLU H . 27597 1 374 . 1 . 1 58 58 GLU HA H 1 4.267 0.020 . 1 . . . . . 56 GLU HA . 27597 1 375 . 1 . 1 58 58 GLU HB2 H 1 1.976 0.020 . 1 . . . . . 56 GLU HB2 . 27597 1 376 . 1 . 1 58 58 GLU HB3 H 1 1.976 0.020 . 1 . . . . . 56 GLU HB3 . 27597 1 377 . 1 . 1 58 58 GLU HG2 H 1 2.265 0.020 . 1 . . . . . 56 GLU HG2 . 27597 1 378 . 1 . 1 58 58 GLU HG3 H 1 2.265 0.020 . 1 . . . . . 56 GLU HG3 . 27597 1 379 . 1 . 1 58 58 GLU C C 13 176.130 0.3 . 1 . . . . . 56 GLU C . 27597 1 380 . 1 . 1 58 58 GLU CA C 13 56.511 0.3 . 1 . . . . . 56 GLU CA . 27597 1 381 . 1 . 1 58 58 GLU CB C 13 30.057 0.3 . 1 . . . . . 56 GLU CB . 27597 1 382 . 1 . 1 58 58 GLU N N 15 123.335 0.3 . 1 . . . . . 56 GLU N . 27597 1 383 . 1 . 1 59 59 ASP H H 1 8.295 0.020 . 1 . . . . . 57 ASP H . 27597 1 384 . 1 . 1 59 59 ASP HB2 H 1 2.739 0.020 . 2 . . . . . 57 ASP HB2 . 27597 1 385 . 1 . 1 59 59 ASP HB3 H 1 2.555 0.020 . 2 . . . . . 57 ASP HB3 . 27597 1 386 . 1 . 1 59 59 ASP CA C 13 52.257 0.3 . 1 . . . . . 57 ASP CA . 27597 1 387 . 1 . 1 59 59 ASP CB C 13 41.171 0.3 . 1 . . . . . 57 ASP CB . 27597 1 388 . 1 . 1 59 59 ASP N N 15 122.838 0.3 . 1 . . . . . 57 ASP N . 27597 1 389 . 1 . 1 61 61 GLY H H 1 8.167 0.020 . 1 . . . . . 59 GLY H . 27597 1 390 . 1 . 1 61 61 GLY HA2 H 1 4.057 0.020 . 1 . . . . . 59 GLY HA2 . 27597 1 391 . 1 . 1 61 61 GLY CA C 13 44.525 0.3 . 1 . . . . . 59 GLY CA . 27597 1 392 . 1 . 1 61 61 GLY N N 15 109.289 0.3 . 1 . . . . . 59 GLY N . 27597 1 stop_ save_