data_51313 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51313 _Entry.Title ; Assigned backbone amide and methyl chemical shifts for human Sox2 HMG domain Y72A mutant bound to DNA containing the Fgf4 motif ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-02-07 _Entry.Accession_date 2022-02-07 _Entry.Last_release_date 2022-02-07 _Entry.Original_release_date 2022-02-07 _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 Fabiana 'Malaga Gadea' . C. . . 51313 2 Evgenia Nikolova . N. . 0000-0003-0365-2939 51313 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Johns Hopkins University' . 51313 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51313 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 29 51313 '15N chemical shifts' 68 51313 '1H chemical shifts' 155 51313 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 . . 2023-03-20 . original BMRB . 51313 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51311 'human Sox2 HMG domain' 51313 BMRB 51312 'human Sox2 HMG domain bound to DNA containing the Fgf4 motif' 51313 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51313 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36495920 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural Plasticity of Pioneer Factor Sox2 and DNA Bendability Modulate Nucleosome Engagement and Sox2-Oct4 Synergism ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 435 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1089-8638 _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 167916 _Citation.Page_last 167916 _Citation.Year 2023 _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 Fabiana 'Malaga Gadea' . C. . . 51313 1 2 Evgenia Nikolova . N. . . 51313 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51313 _Assembly.ID 1 _Assembly.Name 'Sox2 HMG Y72A mutant bound to DNA containing the Fgf4 motif' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _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 'Sox2 HMG Y72A' 1 $entity_1 . . yes native no no . . . 51313 1 2 DNA_strand_1 2 $entity_2 . . no native no no . . . 51313 1 3 DNA_strand_2 3 $entity_3 . . no native no no . . . 51313 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51313 _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 ; GPDRVKRPMNAFMVWSRGQR RKMAQENPKMHNSEISKRLG AEWKLLSETEKRPFIDEAKR LRALHMKEHPDAKYRPRRKT KT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites yes _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 82 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 . 51313 1 2 . PRO . 51313 1 3 . ASP . 51313 1 4 . ARG . 51313 1 5 . VAL . 51313 1 6 . LYS . 51313 1 7 . ARG . 51313 1 8 . PRO . 51313 1 9 . MET . 51313 1 10 . ASN . 51313 1 11 . ALA . 51313 1 12 . PHE . 51313 1 13 . MET . 51313 1 14 . VAL . 51313 1 15 . TRP . 51313 1 16 . SER . 51313 1 17 . ARG . 51313 1 18 . GLY . 51313 1 19 . GLN . 51313 1 20 . ARG . 51313 1 21 . ARG . 51313 1 22 . LYS . 51313 1 23 . MET . 51313 1 24 . ALA . 51313 1 25 . GLN . 51313 1 26 . GLU . 51313 1 27 . ASN . 51313 1 28 . PRO . 51313 1 29 . LYS . 51313 1 30 . MET . 51313 1 31 . HIS . 51313 1 32 . ASN . 51313 1 33 . SER . 51313 1 34 . GLU . 51313 1 35 . ILE . 51313 1 36 . SER . 51313 1 37 . LYS . 51313 1 38 . ARG . 51313 1 39 . LEU . 51313 1 40 . GLY . 51313 1 41 . ALA . 51313 1 42 . GLU . 51313 1 43 . TRP . 51313 1 44 . LYS . 51313 1 45 . LEU . 51313 1 46 . LEU . 51313 1 47 . SER . 51313 1 48 . GLU . 51313 1 49 . THR . 51313 1 50 . GLU . 51313 1 51 . LYS . 51313 1 52 . ARG . 51313 1 53 . PRO . 51313 1 54 . PHE . 51313 1 55 . ILE . 51313 1 56 . ASP . 51313 1 57 . GLU . 51313 1 58 . ALA . 51313 1 59 . LYS . 51313 1 60 . ARG . 51313 1 61 . LEU . 51313 1 62 . ARG . 51313 1 63 . ALA . 51313 1 64 . LEU . 51313 1 65 . HIS . 51313 1 66 . MET . 51313 1 67 . LYS . 51313 1 68 . GLU . 51313 1 69 . HIS . 51313 1 70 . PRO . 51313 1 71 . ASP . 51313 1 72 . ALA . 51313 1 73 . LYS . 51313 1 74 . TYR . 51313 1 75 . ARG . 51313 1 76 . PRO . 51313 1 77 . ARG . 51313 1 78 . ARG . 51313 1 79 . LYS . 51313 1 80 . THR . 51313 1 81 . LYS . 51313 1 82 . THR . 51313 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 51313 1 . PRO 2 2 51313 1 . ASP 3 3 51313 1 . ARG 4 4 51313 1 . VAL 5 5 51313 1 . LYS 6 6 51313 1 . ARG 7 7 51313 1 . PRO 8 8 51313 1 . MET 9 9 51313 1 . ASN 10 10 51313 1 . ALA 11 11 51313 1 . PHE 12 12 51313 1 . MET 13 13 51313 1 . VAL 14 14 51313 1 . TRP 15 15 51313 1 . SER 16 16 51313 1 . ARG 17 17 51313 1 . GLY 18 18 51313 1 . GLN 19 19 51313 1 . ARG 20 20 51313 1 . ARG 21 21 51313 1 . LYS 22 22 51313 1 . MET 23 23 51313 1 . ALA 24 24 51313 1 . GLN 25 25 51313 1 . GLU 26 26 51313 1 . ASN 27 27 51313 1 . PRO 28 28 51313 1 . LYS 29 29 51313 1 . MET 30 30 51313 1 . HIS 31 31 51313 1 . ASN 32 32 51313 1 . SER 33 33 51313 1 . GLU 34 34 51313 1 . ILE 35 35 51313 1 . SER 36 36 51313 1 . LYS 37 37 51313 1 . ARG 38 38 51313 1 . LEU 39 39 51313 1 . GLY 40 40 51313 1 . ALA 41 41 51313 1 . GLU 42 42 51313 1 . TRP 43 43 51313 1 . LYS 44 44 51313 1 . LEU 45 45 51313 1 . LEU 46 46 51313 1 . SER 47 47 51313 1 . GLU 48 48 51313 1 . THR 49 49 51313 1 . GLU 50 50 51313 1 . LYS 51 51 51313 1 . ARG 52 52 51313 1 . PRO 53 53 51313 1 . PHE 54 54 51313 1 . ILE 55 55 51313 1 . ASP 56 56 51313 1 . GLU 57 57 51313 1 . ALA 58 58 51313 1 . LYS 59 59 51313 1 . ARG 60 60 51313 1 . LEU 61 61 51313 1 . ARG 62 62 51313 1 . ALA 63 63 51313 1 . LEU 64 64 51313 1 . HIS 65 65 51313 1 . MET 66 66 51313 1 . LYS 67 67 51313 1 . GLU 68 68 51313 1 . HIS 69 69 51313 1 . PRO 70 70 51313 1 . ASP 71 71 51313 1 . ALA 72 72 51313 1 . LYS 73 73 51313 1 . TYR 74 74 51313 1 . ARG 75 75 51313 1 . PRO 76 76 51313 1 . ARG 77 77 51313 1 . ARG 78 78 51313 1 . LYS 79 79 51313 1 . THR 80 80 51313 1 . LYS 81 81 51313 1 . THR 82 82 51313 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 51313 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GACTCTTTGTTTGG ; _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 14 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _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 . DG . 51313 2 2 . DA . 51313 2 3 . DC . 51313 2 4 . DT . 51313 2 5 . DC . 51313 2 6 . DT . 51313 2 7 . DT . 51313 2 8 . DT . 51313 2 9 . DG . 51313 2 10 . DT . 51313 2 11 . DT . 51313 2 12 . DT . 51313 2 13 . DG . 51313 2 14 . DG . 51313 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 . DG 1 1 51313 2 . DA 2 2 51313 2 . DC 3 3 51313 2 . DT 4 4 51313 2 . DC 5 5 51313 2 . DT 6 6 51313 2 . DT 7 7 51313 2 . DT 8 8 51313 2 . DG 9 9 51313 2 . DT 10 10 51313 2 . DT 11 11 51313 2 . DT 12 12 51313 2 . DG 13 13 51313 2 . DG 14 14 51313 2 stop_ save_ save_entity_3 _Entity.Sf_category entity _Entity.Sf_framecode entity_3 _Entity.Entry_ID 51313 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name entity_3 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; CCAAACAAAGAGTC ; _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 14 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 3 _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 . DC . 51313 3 2 . DC . 51313 3 3 . DA . 51313 3 4 . DA . 51313 3 5 . DA . 51313 3 6 . DC . 51313 3 7 . DA . 51313 3 8 . DA . 51313 3 9 . DA . 51313 3 10 . DG . 51313 3 11 . DA . 51313 3 12 . DG . 51313 3 13 . DT . 51313 3 14 . DC . 51313 3 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 . DC 1 1 51313 3 . DC 2 2 51313 3 . DA 3 3 51313 3 . DA 4 4 51313 3 . DA 5 5 51313 3 . DC 6 6 51313 3 . DA 7 7 51313 3 . DA 8 8 51313 3 . DA 9 9 51313 3 . DG 10 10 51313 3 . DA 11 11 51313 3 . DG 12 12 51313 3 . DT 13 13 51313 3 . DC 14 14 51313 3 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 51313 _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 . . . . . . . . . . . . . 51313 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 51313 1 3 3 $entity_3 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 51313 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 51313 _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 . . . plasmid . . pET15 . . . 51313 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . plasmid . . . . . . 51313 1 3 3 $entity_3 . 'chemical synthesis' . . . . . . . . . plasmid . . . . . . 51313 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51313 _Sample.ID 1 _Sample.Name 'Sox2 HMG Y72A bound to DNA-Fgf4' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '92.5% H2O/7.5% 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 'Sox2 HMG Y72A' '[U-13C; U-15N]' . . 1 $entity_1 . . 0.45 . . mM . . . . 51313 1 2 DNA-Fgf4 'natural abundance' . . 2 $entity_2 . . 0.5 . . mM . . . . 51313 1 3 DNA-Fgf4 'natural abundance' . . 3 $entity_3 . . 0.5 . . mM . . . . 51313 1 4 Tris-HCl 'natural abundance' . . . . . . 20 . . mM . . . . 51313 1 5 NaCl 'natural abundance' . . . . . . 25 . . mM . . . . 51313 1 6 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 51313 1 7 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 51313 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 51313 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'NMR buffer' _Sample_condition_list.Details '20 mM Tris-HCl pH 7.0, 25 mM NaCl, 0.5 mM TCEP, 1 mM EDTA' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.025 . M 51313 1 pH 7.0 . pH 51313 1 pressure 1 . atm 51313 1 temperature 298 . K 51313 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51313 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data collection' . 51313 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51313 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data processing' . 51313 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51313 _Software.ID 3 _Software.Type . _Software.Name NESTA-NMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data processing' . 51313 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 51313 _Software.ID 4 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 51313 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 51313 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance 600 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength '600 MHz' 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 51313 _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 no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51313 1 2 '2D 1H-13C HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51313 1 3 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51313 1 4 '3D CBCA(CO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51313 1 5 '3D HBHA(CO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51313 1 6 '3D (H)CC(CO)NH TOCSY' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51313 1 7 '3D H(CCCO)NH TOCSY' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51313 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 51313 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'CS reference' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 external indirect 0.251449530 . . . . . 51313 1 H 1 DSS 'methyl protons' . . . . ppm 0 external indirect 1 . . . . . 51313 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect 0.101329118 . . . . . 51313 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 51313 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Sox2_HMG_shifts _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' . . . 51313 1 2 '2D 1H-13C HSQC' . . . 51313 1 3 '3D HNCACB' . . . 51313 1 4 '3D CBCA(CO)NH' . . . 51313 1 5 '3D HBHA(CO)NH' . . . 51313 1 6 '3D (H)CC(CO)NH TOCSY' . . . 51313 1 7 '3D H(CCCO)NH TOCSY' . . . 51313 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 1 $software_1 . . 51313 1 2 $software_2 . . 51313 1 3 $software_3 . . 51313 1 4 $software_4 . . 51313 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 3 3 ASP H H 1 8.499 . . 1 . . . . . 3 ASP H . 51313 1 2 . 1 . 1 3 3 ASP N N 15 120.571 . . 1 . . . . . 3 ASP N . 51313 1 3 . 1 . 1 4 4 ARG H H 1 8.067 . . 1 . . . . . 4 ARG H . 51313 1 4 . 1 . 1 4 4 ARG N N 15 121.155 . . 1 . . . . . 4 ARG N . 51313 1 5 . 1 . 1 5 5 VAL H H 1 8.373 . . 1 . . . . . 5 VAL H . 51313 1 6 . 1 . 1 5 5 VAL HG11 H 1 0.504 . . 2 . . . . . 5 VAL MG1 . 51313 1 7 . 1 . 1 5 5 VAL HG12 H 1 0.504 . . 2 . . . . . 5 VAL MG1 . 51313 1 8 . 1 . 1 5 5 VAL HG13 H 1 0.504 . . 2 . . . . . 5 VAL MG1 . 51313 1 9 . 1 . 1 5 5 VAL HG21 H 1 0.666 . . 2 . . . . . 5 VAL MG2 . 51313 1 10 . 1 . 1 5 5 VAL HG22 H 1 0.666 . . 2 . . . . . 5 VAL MG2 . 51313 1 11 . 1 . 1 5 5 VAL HG23 H 1 0.666 . . 2 . . . . . 5 VAL MG2 . 51313 1 12 . 1 . 1 5 5 VAL CG1 C 13 21.005 . . 2 . . . . . 5 VAL CG1 . 51313 1 13 . 1 . 1 5 5 VAL CG2 C 13 21.03 . . 2 . . . . . 5 VAL CG2 . 51313 1 14 . 1 . 1 5 5 VAL N N 15 124.468 . . 1 . . . . . 5 VAL N . 51313 1 15 . 1 . 1 6 6 LYS H H 1 8.473 . . 1 . . . . . 6 LYS H . 51313 1 16 . 1 . 1 6 6 LYS N N 15 127.918 . . 1 . . . . . 6 LYS N . 51313 1 17 . 1 . 1 9 9 MET H H 1 8.241 . . 1 . . . . . 9 MET H . 51313 1 18 . 1 . 1 9 9 MET HE1 H 1 2.129 . . 1 . . . . . 9 MET ME . 51313 1 19 . 1 . 1 9 9 MET HE2 H 1 2.129 . . 1 . . . . . 9 MET ME . 51313 1 20 . 1 . 1 9 9 MET HE3 H 1 2.129 . . 1 . . . . . 9 MET ME . 51313 1 21 . 1 . 1 9 9 MET CE C 13 16.706 . . 1 . . . . . 9 MET CE . 51313 1 22 . 1 . 1 9 9 MET N N 15 121.906 . . 1 . . . . . 9 MET N . 51313 1 23 . 1 . 1 10 10 ASN H H 1 8.311 . . 1 . . . . . 10 ASN H . 51313 1 24 . 1 . 1 10 10 ASN N N 15 119.031 . . 1 . . . . . 10 ASN N . 51313 1 25 . 1 . 1 11 11 ALA H H 1 8.928 . . 1 . . . . . 11 ALA H . 51313 1 26 . 1 . 1 11 11 ALA HB1 H 1 1.488 . . 1 . . . . . 11 ALA MB . 51313 1 27 . 1 . 1 11 11 ALA HB2 H 1 1.488 . . 1 . . . . . 11 ALA MB . 51313 1 28 . 1 . 1 11 11 ALA HB3 H 1 1.488 . . 1 . . . . . 11 ALA MB . 51313 1 29 . 1 . 1 11 11 ALA CB C 13 20.555 . . 1 . . . . . 11 ALA CB . 51313 1 30 . 1 . 1 11 11 ALA N N 15 118.147 . . 1 . . . . . 11 ALA N . 51313 1 31 . 1 . 1 12 12 PHE H H 1 6.975 . . 1 . . . . . 12 PHE H . 51313 1 32 . 1 . 1 12 12 PHE N N 15 113.87 . . 1 . . . . . 12 PHE N . 51313 1 33 . 1 . 1 13 13 MET H H 1 7.761 . . 1 . . . . . 13 MET H . 51313 1 34 . 1 . 1 13 13 MET HE1 H 1 -0.142 . . 1 . . . . . 13 MET ME . 51313 1 35 . 1 . 1 13 13 MET HE2 H 1 -0.142 . . 1 . . . . . 13 MET ME . 51313 1 36 . 1 . 1 13 13 MET HE3 H 1 -0.142 . . 1 . . . . . 13 MET ME . 51313 1 37 . 1 . 1 13 13 MET CE C 13 14.958 . . 1 . . . . . 13 MET CE . 51313 1 38 . 1 . 1 13 13 MET N N 15 121.867 . . 1 . . . . . 13 MET N . 51313 1 39 . 1 . 1 14 14 VAL H H 1 8.44 . . 1 . . . . . 14 VAL H . 51313 1 40 . 1 . 1 14 14 VAL HG11 H 1 0.761 . . 2 . . . . . 14 VAL MG1 . 51313 1 41 . 1 . 1 14 14 VAL HG12 H 1 0.761 . . 2 . . . . . 14 VAL MG1 . 51313 1 42 . 1 . 1 14 14 VAL HG13 H 1 0.761 . . 2 . . . . . 14 VAL MG1 . 51313 1 43 . 1 . 1 14 14 VAL HG21 H 1 0.889 . . 2 . . . . . 14 VAL MG2 . 51313 1 44 . 1 . 1 14 14 VAL HG22 H 1 0.889 . . 2 . . . . . 14 VAL MG2 . 51313 1 45 . 1 . 1 14 14 VAL HG23 H 1 0.889 . . 2 . . . . . 14 VAL MG2 . 51313 1 46 . 1 . 1 14 14 VAL CG1 C 13 22.402 . . 2 . . . . . 14 VAL CG1 . 51313 1 47 . 1 . 1 14 14 VAL CG2 C 13 23.549 . . 2 . . . . . 14 VAL CG2 . 51313 1 48 . 1 . 1 14 14 VAL N N 15 119.85 . . 1 . . . . . 14 VAL N . 51313 1 49 . 1 . 1 15 15 TRP H H 1 7.703 . . 1 . . . . . 15 TRP H . 51313 1 50 . 1 . 1 15 15 TRP N N 15 120.925 . . 1 . . . . . 15 TRP N . 51313 1 51 . 1 . 1 16 16 SER H H 1 8.462 . . 1 . . . . . 16 SER H . 51313 1 52 . 1 . 1 16 16 SER N N 15 113.173 . . 1 . . . . . 16 SER N . 51313 1 53 . 1 . 1 17 17 ARG H H 1 7.149 . . 1 . . . . . 17 ARG H . 51313 1 54 . 1 . 1 17 17 ARG N N 15 122.193 . . 1 . . . . . 17 ARG N . 51313 1 55 . 1 . 1 18 18 GLY H H 1 7.333 . . 1 . . . . . 18 GLY H . 51313 1 56 . 1 . 1 18 18 GLY N N 15 124.137 . . 1 . . . . . 18 GLY N . 51313 1 57 . 1 . 1 19 19 GLN H H 1 6.727 . . 1 . . . . . 19 GLN H . 51313 1 58 . 1 . 1 19 19 GLN N N 15 120.19 . . 1 . . . . . 19 GLN N . 51313 1 59 . 1 . 1 20 20 ARG H H 1 8.762 . . 1 . . . . . 20 ARG H . 51313 1 60 . 1 . 1 20 20 ARG N N 15 121.235 . . 1 . . . . . 20 ARG N . 51313 1 61 . 1 . 1 21 21 ARG H H 1 6.811 . . 1 . . . . . 21 ARG H . 51313 1 62 . 1 . 1 21 21 ARG N N 15 116.587 . . 1 . . . . . 21 ARG N . 51313 1 63 . 1 . 1 22 22 LYS H H 1 7.048 . . 1 . . . . . 22 LYS H . 51313 1 64 . 1 . 1 22 22 LYS N N 15 118.732 . . 1 . . . . . 22 LYS N . 51313 1 65 . 1 . 1 23 23 MET H H 1 8.076 . . 1 . . . . . 23 MET H . 51313 1 66 . 1 . 1 23 23 MET N N 15 118.412 . . 1 . . . . . 23 MET N . 51313 1 67 . 1 . 1 24 24 ALA H H 1 8.516 . . 1 . . . . . 24 ALA H . 51313 1 68 . 1 . 1 24 24 ALA HB1 H 1 1.297 . . 1 . . . . . 24 ALA MB . 51313 1 69 . 1 . 1 24 24 ALA HB2 H 1 1.297 . . 1 . . . . . 24 ALA MB . 51313 1 70 . 1 . 1 24 24 ALA HB3 H 1 1.297 . . 1 . . . . . 24 ALA MB . 51313 1 71 . 1 . 1 24 24 ALA CB C 13 18.478 . . 1 . . . . . 24 ALA CB . 51313 1 72 . 1 . 1 24 24 ALA N N 15 121.689 . . 1 . . . . . 24 ALA N . 51313 1 73 . 1 . 1 25 25 GLN H H 1 7.578 . . 1 . . . . . 25 GLN H . 51313 1 74 . 1 . 1 25 25 GLN N N 15 116.166 . . 1 . . . . . 25 GLN N . 51313 1 75 . 1 . 1 26 26 GLU H H 1 7.516 . . 1 . . . . . 26 GLU H . 51313 1 76 . 1 . 1 26 26 GLU N N 15 116.308 . . 1 . . . . . 26 GLU N . 51313 1 77 . 1 . 1 27 27 ASN H H 1 7.574 . . 1 . . . . . 27 ASN H . 51313 1 78 . 1 . 1 27 27 ASN N N 15 115.356 . . 1 . . . . . 27 ASN N . 51313 1 79 . 1 . 1 29 29 LYS H H 1 8.307 . . 1 . . . . . 29 LYS H . 51313 1 80 . 1 . 1 29 29 LYS N N 15 115.46 . . 1 . . . . . 29 LYS N . 51313 1 81 . 1 . 1 30 30 MET H H 1 7.596 . . 1 . . . . . 30 MET H . 51313 1 82 . 1 . 1 30 30 MET N N 15 121.632 . . 1 . . . . . 30 MET N . 51313 1 83 . 1 . 1 31 31 HIS H H 1 9.13 . . 1 . . . . . 31 HIS H . 51313 1 84 . 1 . 1 31 31 HIS N N 15 126.089 . . 1 . . . . . 31 HIS N . 51313 1 85 . 1 . 1 34 34 GLU H H 1 6.678 . . 1 . . . . . 34 GLU H . 51313 1 86 . 1 . 1 34 34 GLU N N 15 123.965 . . 1 . . . . . 34 GLU N . 51313 1 87 . 1 . 1 35 35 ILE HG21 H 1 0.902 . . 1 . . . . . 35 ILE MG . 51313 1 88 . 1 . 1 35 35 ILE HG22 H 1 0.902 . . 1 . . . . . 35 ILE MG . 51313 1 89 . 1 . 1 35 35 ILE HG23 H 1 0.902 . . 1 . . . . . 35 ILE MG . 51313 1 90 . 1 . 1 35 35 ILE HD11 H 1 0.673 . . 1 . . . . . 35 ILE MD . 51313 1 91 . 1 . 1 35 35 ILE HD12 H 1 0.673 . . 1 . . . . . 35 ILE MD . 51313 1 92 . 1 . 1 35 35 ILE HD13 H 1 0.673 . . 1 . . . . . 35 ILE MD . 51313 1 93 . 1 . 1 35 35 ILE CG2 C 13 17.793 . . 1 . . . . . 35 ILE CG2 . 51313 1 94 . 1 . 1 35 35 ILE CD1 C 13 12.035 . . 1 . . . . . 35 ILE CD1 . 51313 1 95 . 1 . 1 36 36 SER H H 1 8.522 . . 1 . . . . . 36 SER H . 51313 1 96 . 1 . 1 36 36 SER N N 15 115.218 . . 1 . . . . . 36 SER N . 51313 1 97 . 1 . 1 37 37 LYS H H 1 7.349 . . 1 . . . . . 37 LYS H . 51313 1 98 . 1 . 1 37 37 LYS N N 15 119.153 . . 1 . . . . . 37 LYS N . 51313 1 99 . 1 . 1 39 39 LEU H H 1 9.048 . . 1 . . . . . 39 LEU H . 51313 1 100 . 1 . 1 39 39 LEU HD11 H 1 0.471 . . 2 . . . . . 39 LEU MD1 . 51313 1 101 . 1 . 1 39 39 LEU HD12 H 1 0.471 . . 2 . . . . . 39 LEU MD1 . 51313 1 102 . 1 . 1 39 39 LEU HD13 H 1 0.471 . . 2 . . . . . 39 LEU MD1 . 51313 1 103 . 1 . 1 39 39 LEU HD21 H 1 23.679 . . 2 . . . . . 39 LEU MD2 . 51313 1 104 . 1 . 1 39 39 LEU HD22 H 1 23.679 . . 2 . . . . . 39 LEU MD2 . 51313 1 105 . 1 . 1 39 39 LEU HD23 H 1 23.679 . . 2 . . . . . 39 LEU MD2 . 51313 1 106 . 1 . 1 39 39 LEU CD1 C 13 0.438 . . 2 . . . . . 39 LEU CD1 . 51313 1 107 . 1 . 1 39 39 LEU CD2 C 13 26.898 . . 2 . . . . . 39 LEU CD2 . 51313 1 108 . 1 . 1 39 39 LEU N N 15 119.302 . . 1 . . . . . 39 LEU N . 51313 1 109 . 1 . 1 40 40 GLY H H 1 8.723 . . 1 . . . . . 40 GLY H . 51313 1 110 . 1 . 1 40 40 GLY N N 15 126.425 . . 1 . . . . . 40 GLY N . 51313 1 111 . 1 . 1 41 41 ALA H H 1 7.177 . . 1 . . . . . 41 ALA H . 51313 1 112 . 1 . 1 41 41 ALA HB1 H 1 1.474 . . 1 . . . . . 41 ALA MB . 51313 1 113 . 1 . 1 41 41 ALA HB2 H 1 1.474 . . 1 . . . . . 41 ALA MB . 51313 1 114 . 1 . 1 41 41 ALA HB3 H 1 1.474 . . 1 . . . . . 41 ALA MB . 51313 1 115 . 1 . 1 41 41 ALA CB C 13 18.215 . . 1 . . . . . 41 ALA CB . 51313 1 116 . 1 . 1 41 41 ALA N N 15 121.242 . . 1 . . . . . 41 ALA N . 51313 1 117 . 1 . 1 42 42 GLU H H 1 8.141 . . 1 . . . . . 42 GLU H . 51313 1 118 . 1 . 1 42 42 GLU N N 15 118.163 . . 1 . . . . . 42 GLU N . 51313 1 119 . 1 . 1 43 43 TRP H H 1 8.809 . . 1 . . . . . 43 TRP H . 51313 1 120 . 1 . 1 43 43 TRP N N 15 121.661 . . 1 . . . . . 43 TRP N . 51313 1 121 . 1 . 1 44 44 LYS H H 1 7.195 . . 1 . . . . . 44 LYS H . 51313 1 122 . 1 . 1 44 44 LYS N N 15 114.152 . . 1 . . . . . 44 LYS N . 51313 1 123 . 1 . 1 45 45 LEU H H 1 7.088 . . 1 . . . . . 45 LEU H . 51313 1 124 . 1 . 1 45 45 LEU HD11 H 1 0.817 . . 2 . . . . . 45 LEU MD1 . 51313 1 125 . 1 . 1 45 45 LEU HD12 H 1 0.817 . . 2 . . . . . 45 LEU MD1 . 51313 1 126 . 1 . 1 45 45 LEU HD13 H 1 0.817 . . 2 . . . . . 45 LEU MD1 . 51313 1 127 . 1 . 1 45 45 LEU HD21 H 1 0.83 . . 2 . . . . . 45 LEU MD2 . 51313 1 128 . 1 . 1 45 45 LEU HD22 H 1 0.83 . . 2 . . . . . 45 LEU MD2 . 51313 1 129 . 1 . 1 45 45 LEU HD23 H 1 0.83 . . 2 . . . . . 45 LEU MD2 . 51313 1 130 . 1 . 1 45 45 LEU CD1 C 13 22.165 . . 2 . . . . . 45 LEU CD1 . 51313 1 131 . 1 . 1 45 45 LEU CD2 C 13 25.372 . . 2 . . . . . 45 LEU CD2 . 51313 1 132 . 1 . 1 45 45 LEU N N 15 116.939 . . 1 . . . . . 45 LEU N . 51313 1 133 . 1 . 1 46 46 LEU H H 1 6.912 . . 1 . . . . . 46 LEU H . 51313 1 134 . 1 . 1 46 46 LEU HD11 H 1 0.545 . . 2 . . . . . 46 LEU MD1 . 51313 1 135 . 1 . 1 46 46 LEU HD12 H 1 0.545 . . 2 . . . . . 46 LEU MD1 . 51313 1 136 . 1 . 1 46 46 LEU HD13 H 1 0.545 . . 2 . . . . . 46 LEU MD1 . 51313 1 137 . 1 . 1 46 46 LEU HD21 H 1 0.164 . . 2 . . . . . 46 LEU MD2 . 51313 1 138 . 1 . 1 46 46 LEU HD22 H 1 0.164 . . 2 . . . . . 46 LEU MD2 . 51313 1 139 . 1 . 1 46 46 LEU HD23 H 1 0.164 . . 2 . . . . . 46 LEU MD2 . 51313 1 140 . 1 . 1 46 46 LEU CD1 C 13 22.788 . . 2 . . . . . 46 LEU CD1 . 51313 1 141 . 1 . 1 46 46 LEU CD2 C 13 25.365 . . 2 . . . . . 46 LEU CD2 . 51313 1 142 . 1 . 1 46 46 LEU N N 15 121.529 . . 1 . . . . . 46 LEU N . 51313 1 143 . 1 . 1 47 47 SER H H 1 8.887 . . 1 . . . . . 47 SER H . 51313 1 144 . 1 . 1 47 47 SER N N 15 119.195 . . 1 . . . . . 47 SER N . 51313 1 145 . 1 . 1 48 48 GLU H H 1 8.862 . . 1 . . . . . 48 GLU H . 51313 1 146 . 1 . 1 48 48 GLU N N 15 120.929 . . 1 . . . . . 48 GLU N . 51313 1 147 . 1 . 1 49 49 THR H H 1 7.887 . . 1 . . . . . 49 THR H . 51313 1 148 . 1 . 1 49 49 THR HG21 H 1 1.175 . . 1 . . . . . 49 THR MG . 51313 1 149 . 1 . 1 49 49 THR HG22 H 1 1.175 . . 1 . . . . . 49 THR MG . 51313 1 150 . 1 . 1 49 49 THR HG23 H 1 1.175 . . 1 . . . . . 49 THR MG . 51313 1 151 . 1 . 1 49 49 THR CG2 C 13 21.957 . . 1 . . . . . 49 THR CG2 . 51313 1 152 . 1 . 1 49 49 THR N N 15 112.671 . . 1 . . . . . 49 THR N . 51313 1 153 . 1 . 1 50 50 GLU H H 1 7.452 . . 1 . . . . . 50 GLU H . 51313 1 154 . 1 . 1 50 50 GLU N N 15 121.48 . . 1 . . . . . 50 GLU N . 51313 1 155 . 1 . 1 51 51 LYS H H 1 7.757 . . 1 . . . . . 51 LYS H . 51313 1 156 . 1 . 1 51 51 LYS N N 15 115.474 . . 1 . . . . . 51 LYS N . 51313 1 157 . 1 . 1 52 52 ARG H H 1 7.489 . . 1 . . . . . 52 ARG H . 51313 1 158 . 1 . 1 52 52 ARG N N 15 119.672 . . 1 . . . . . 52 ARG N . 51313 1 159 . 1 . 1 54 54 PHE H H 1 7.339 . . 1 . . . . . 54 PHE H . 51313 1 160 . 1 . 1 54 54 PHE N N 15 117.927 . . 1 . . . . . 54 PHE N . 51313 1 161 . 1 . 1 55 55 ILE HG21 H 1 0.994 . . 1 . . . . . 55 ILE MG . 51313 1 162 . 1 . 1 55 55 ILE HG22 H 1 0.994 . . 1 . . . . . 55 ILE MG . 51313 1 163 . 1 . 1 55 55 ILE HG23 H 1 0.994 . . 1 . . . . . 55 ILE MG . 51313 1 164 . 1 . 1 55 55 ILE HD11 H 1 0.881 . . 1 . . . . . 55 ILE MD . 51313 1 165 . 1 . 1 55 55 ILE HD12 H 1 0.881 . . 1 . . . . . 55 ILE MD . 51313 1 166 . 1 . 1 55 55 ILE HD13 H 1 0.881 . . 1 . . . . . 55 ILE MD . 51313 1 167 . 1 . 1 55 55 ILE CG2 C 13 16.931 . . 1 . . . . . 55 ILE CG2 . 51313 1 168 . 1 . 1 55 55 ILE CD1 C 13 13.422 . . 1 . . . . . 55 ILE CD1 . 51313 1 169 . 1 . 1 56 56 ASP H H 1 8.846 . . 1 . . . . . 56 ASP H . 51313 1 170 . 1 . 1 56 56 ASP N N 15 121.064 . . 1 . . . . . 56 ASP N . 51313 1 171 . 1 . 1 57 57 GLU H H 1 7.925 . . 1 . . . . . 57 GLU H . 51313 1 172 . 1 . 1 57 57 GLU N N 15 123.157 . . 1 . . . . . 57 GLU N . 51313 1 173 . 1 . 1 58 58 ALA H H 1 8.328 . . 1 . . . . . 58 ALA H . 51313 1 174 . 1 . 1 58 58 ALA HB1 H 1 1.502 . . 1 . . . . . 58 ALA MB . 51313 1 175 . 1 . 1 58 58 ALA HB2 H 1 1.502 . . 1 . . . . . 58 ALA MB . 51313 1 176 . 1 . 1 58 58 ALA HB3 H 1 1.502 . . 1 . . . . . 58 ALA MB . 51313 1 177 . 1 . 1 58 58 ALA CB C 13 17.718 . . 1 . . . . . 58 ALA CB . 51313 1 178 . 1 . 1 58 58 ALA N N 15 121.671 . . 1 . . . . . 58 ALA N . 51313 1 179 . 1 . 1 59 59 LYS H H 1 8.111 . . 1 . . . . . 59 LYS H . 51313 1 180 . 1 . 1 59 59 LYS N N 15 120.156 . . 1 . . . . . 59 LYS N . 51313 1 181 . 1 . 1 60 60 ARG H H 1 8.06 . . 1 . . . . . 60 ARG H . 51313 1 182 . 1 . 1 60 60 ARG N N 15 123.53 . . 1 . . . . . 60 ARG N . 51313 1 183 . 1 . 1 61 61 LEU H H 1 8.692 . . 1 . . . . . 61 LEU H . 51313 1 184 . 1 . 1 61 61 LEU HD11 H 1 0.886 . . 2 . . . . . 61 LEU MD1 . 51313 1 185 . 1 . 1 61 61 LEU HD12 H 1 0.886 . . 2 . . . . . 61 LEU MD1 . 51313 1 186 . 1 . 1 61 61 LEU HD13 H 1 0.886 . . 2 . . . . . 61 LEU MD1 . 51313 1 187 . 1 . 1 61 61 LEU HD21 H 1 0.901 . . 2 . . . . . 61 LEU MD2 . 51313 1 188 . 1 . 1 61 61 LEU HD22 H 1 0.901 . . 2 . . . . . 61 LEU MD2 . 51313 1 189 . 1 . 1 61 61 LEU HD23 H 1 0.901 . . 2 . . . . . 61 LEU MD2 . 51313 1 190 . 1 . 1 61 61 LEU CD1 C 13 24.443 . . 2 . . . . . 61 LEU CD1 . 51313 1 191 . 1 . 1 61 61 LEU CD2 C 13 25.889 . . 2 . . . . . 61 LEU CD2 . 51313 1 192 . 1 . 1 61 61 LEU N N 15 119.645 . . 1 . . . . . 61 LEU N . 51313 1 193 . 1 . 1 62 62 ARG H H 1 8.311 . . 1 . . . . . 62 ARG H . 51313 1 194 . 1 . 1 62 62 ARG N N 15 123.126 . . 1 . . . . . 62 ARG N . 51313 1 195 . 1 . 1 63 63 ALA H H 1 7.974 . . 1 . . . . . 63 ALA H . 51313 1 196 . 1 . 1 63 63 ALA HB1 H 1 1.502 . . 1 . . . . . 63 ALA MB . 51313 1 197 . 1 . 1 63 63 ALA HB2 H 1 1.502 . . 1 . . . . . 63 ALA MB . 51313 1 198 . 1 . 1 63 63 ALA HB3 H 1 1.502 . . 1 . . . . . 63 ALA MB . 51313 1 199 . 1 . 1 63 63 ALA CB C 13 17.718 . . 1 . . . . . 63 ALA CB . 51313 1 200 . 1 . 1 63 63 ALA N N 15 122.24 . . 1 . . . . . 63 ALA N . 51313 1 201 . 1 . 1 64 64 LEU H H 1 8.164 . . 1 . . . . . 64 LEU H . 51313 1 202 . 1 . 1 64 64 LEU HD11 H 1 1.14 . . 2 . . . . . 64 LEU MD1 . 51313 1 203 . 1 . 1 64 64 LEU HD12 H 1 1.14 . . 2 . . . . . 64 LEU MD1 . 51313 1 204 . 1 . 1 64 64 LEU HD13 H 1 1.14 . . 2 . . . . . 64 LEU MD1 . 51313 1 205 . 1 . 1 64 64 LEU HD21 H 1 1.502 . . 2 . . . . . 64 LEU MD2 . 51313 1 206 . 1 . 1 64 64 LEU HD22 H 1 1.502 . . 2 . . . . . 64 LEU MD2 . 51313 1 207 . 1 . 1 64 64 LEU HD23 H 1 1.502 . . 2 . . . . . 64 LEU MD2 . 51313 1 208 . 1 . 1 64 64 LEU CD1 C 13 22.427 . . 2 . . . . . 64 LEU CD1 . 51313 1 209 . 1 . 1 64 64 LEU CD2 C 13 17.718 . . 2 . . . . . 64 LEU CD2 . 51313 1 210 . 1 . 1 64 64 LEU N N 15 120.007 . . 1 . . . . . 64 LEU N . 51313 1 211 . 1 . 1 65 65 HIS H H 1 8.086 . . 1 . . . . . 65 HIS H . 51313 1 212 . 1 . 1 65 65 HIS N N 15 120.643 . . 1 . . . . . 65 HIS N . 51313 1 213 . 1 . 1 66 66 MET H H 1 7.849 . . 1 . . . . . 66 MET H . 51313 1 214 . 1 . 1 66 66 MET N N 15 115.232 . . 1 . . . . . 66 MET N . 51313 1 215 . 1 . 1 67 67 LYS H H 1 7.534 . . 1 . . . . . 67 LYS H . 51313 1 216 . 1 . 1 67 67 LYS N N 15 118.368 . . 1 . . . . . 67 LYS N . 51313 1 217 . 1 . 1 68 68 GLU H H 1 8.066 . . 1 . . . . . 68 GLU H . 51313 1 218 . 1 . 1 68 68 GLU N N 15 116.765 . . 1 . . . . . 68 GLU N . 51313 1 219 . 1 . 1 69 69 HIS H H 1 7.97 . . 1 . . . . . 69 HIS H . 51313 1 220 . 1 . 1 69 69 HIS N N 15 115.684 . . 1 . . . . . 69 HIS N . 51313 1 221 . 1 . 1 71 71 ASP H H 1 8.514 . . 1 . . . . . 71 ASP H . 51313 1 222 . 1 . 1 71 71 ASP N N 15 116.672 . . 1 . . . . . 71 ASP N . 51313 1 223 . 1 . 1 72 72 ALA H H 1 7.441 . . 1 . . . . . 72 ALA H . 51313 1 224 . 1 . 1 72 72 ALA HB1 H 1 1.32 . . 1 . . . . . 72 ALA MB . 51313 1 225 . 1 . 1 72 72 ALA HB2 H 1 1.32 . . 1 . . . . . 72 ALA MB . 51313 1 226 . 1 . 1 72 72 ALA HB3 H 1 1.32 . . 1 . . . . . 72 ALA MB . 51313 1 227 . 1 . 1 72 72 ALA CB C 13 19.233 . . 1 . . . . . 72 ALA CB . 51313 1 228 . 1 . 1 72 72 ALA N N 15 123.58 . . 1 . . . . . 72 ALA N . 51313 1 229 . 1 . 1 74 74 TYR H H 1 8.746 . . 1 . . . . . 74 TYR H . 51313 1 230 . 1 . 1 74 74 TYR N N 15 125.821 . . 1 . . . . . 74 TYR N . 51313 1 231 . 1 . 1 75 75 ARG H H 1 8.267 . . 1 . . . . . 75 ARG H . 51313 1 232 . 1 . 1 75 75 ARG N N 15 126.939 . . 1 . . . . . 75 ARG N . 51313 1 233 . 1 . 1 77 77 ARG H H 1 8.471 . . 1 . . . . . 77 ARG H . 51313 1 234 . 1 . 1 77 77 ARG N N 15 123.218 . . 1 . . . . . 77 ARG N . 51313 1 235 . 1 . 1 78 78 ARG H H 1 8.254 . . 1 . . . . . 78 ARG H . 51313 1 236 . 1 . 1 78 78 ARG N N 15 123.5 . . 1 . . . . . 78 ARG N . 51313 1 237 . 1 . 1 79 79 LYS H H 1 8.888 . . 1 . . . . . 79 LYS H . 51313 1 238 . 1 . 1 79 79 LYS N N 15 123.932 . . 1 . . . . . 79 LYS N . 51313 1 239 . 1 . 1 80 80 THR H H 1 8.273 . . 1 . . . . . 80 THR H . 51313 1 240 . 1 . 1 80 80 THR HG21 H 1 1.185 . . 1 . . . . . 80 THR MG . 51313 1 241 . 1 . 1 80 80 THR HG22 H 1 1.185 . . 1 . . . . . 80 THR MG . 51313 1 242 . 1 . 1 80 80 THR HG23 H 1 1.185 . . 1 . . . . . 80 THR MG . 51313 1 243 . 1 . 1 80 80 THR CG2 C 13 21.806 . . 1 . . . . . 80 THR CG2 . 51313 1 244 . 1 . 1 80 80 THR N N 15 116.715 . . 1 . . . . . 80 THR N . 51313 1 245 . 1 . 1 81 81 LYS H H 1 8.486 . . 1 . . . . . 81 LYS H . 51313 1 246 . 1 . 1 81 81 LYS N N 15 125.168 . . 1 . . . . . 81 LYS N . 51313 1 247 . 1 . 1 82 82 THR H H 1 7.822 . . 1 . . . . . 82 THR H . 51313 1 248 . 1 . 1 82 82 THR HG21 H 1 1.125 . . 1 . . . . . 82 THR MG . 51313 1 249 . 1 . 1 82 82 THR HG22 H 1 1.125 . . 1 . . . . . 82 THR MG . 51313 1 250 . 1 . 1 82 82 THR HG23 H 1 1.125 . . 1 . . . . . 82 THR MG . 51313 1 251 . 1 . 1 82 82 THR CG2 C 13 22.036 . . 1 . . . . . 82 THR CG2 . 51313 1 252 . 1 . 1 82 82 THR N N 15 120.951 . . 1 . . . . . 82 THR N . 51313 1 stop_ save_