data_51311 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51311 _Entry.Title ; Assigned backbone amide and methyl chemical shifts for human Sox2 HMG domain ; _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. . . 51311 2 Evgenia Nikolova . N. . 0000-0003-0365-2939 51311 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' . 51311 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51311 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 27 51311 '15N chemical shifts' 59 51311 '1H chemical shifts' 140 51311 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 . 51311 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51312 'human Sox2 HMG domain bound to DNA containing the Fgf4 motif' 51311 BMRB 51313 'human Sox2 HMG domain Y72A mutant bound to DNA containing the Fgf4 motif' 51311 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51311 _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. . . 51311 1 2 Evgenia Nikolova . N. . . 51311 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51311 _Assembly.ID 1 _Assembly.Name 'Sox2 HMG' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Sox2 HMG' 1 $entity_1 . . yes native no no . . . 51311 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51311 _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 LRALHMKEHPDYKYRPRRKT 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 . 51311 1 2 . PRO . 51311 1 3 . ASP . 51311 1 4 . ARG . 51311 1 5 . VAL . 51311 1 6 . LYS . 51311 1 7 . ARG . 51311 1 8 . PRO . 51311 1 9 . MET . 51311 1 10 . ASN . 51311 1 11 . ALA . 51311 1 12 . PHE . 51311 1 13 . MET . 51311 1 14 . VAL . 51311 1 15 . TRP . 51311 1 16 . SER . 51311 1 17 . ARG . 51311 1 18 . GLY . 51311 1 19 . GLN . 51311 1 20 . ARG . 51311 1 21 . ARG . 51311 1 22 . LYS . 51311 1 23 . MET . 51311 1 24 . ALA . 51311 1 25 . GLN . 51311 1 26 . GLU . 51311 1 27 . ASN . 51311 1 28 . PRO . 51311 1 29 . LYS . 51311 1 30 . MET . 51311 1 31 . HIS . 51311 1 32 . ASN . 51311 1 33 . SER . 51311 1 34 . GLU . 51311 1 35 . ILE . 51311 1 36 . SER . 51311 1 37 . LYS . 51311 1 38 . ARG . 51311 1 39 . LEU . 51311 1 40 . GLY . 51311 1 41 . ALA . 51311 1 42 . GLU . 51311 1 43 . TRP . 51311 1 44 . LYS . 51311 1 45 . LEU . 51311 1 46 . LEU . 51311 1 47 . SER . 51311 1 48 . GLU . 51311 1 49 . THR . 51311 1 50 . GLU . 51311 1 51 . LYS . 51311 1 52 . ARG . 51311 1 53 . PRO . 51311 1 54 . PHE . 51311 1 55 . ILE . 51311 1 56 . ASP . 51311 1 57 . GLU . 51311 1 58 . ALA . 51311 1 59 . LYS . 51311 1 60 . ARG . 51311 1 61 . LEU . 51311 1 62 . ARG . 51311 1 63 . ALA . 51311 1 64 . LEU . 51311 1 65 . HIS . 51311 1 66 . MET . 51311 1 67 . LYS . 51311 1 68 . GLU . 51311 1 69 . HIS . 51311 1 70 . PRO . 51311 1 71 . ASP . 51311 1 72 . TYR . 51311 1 73 . LYS . 51311 1 74 . TYR . 51311 1 75 . ARG . 51311 1 76 . PRO . 51311 1 77 . ARG . 51311 1 78 . ARG . 51311 1 79 . LYS . 51311 1 80 . THR . 51311 1 81 . LYS . 51311 1 82 . THR . 51311 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 51311 1 . PRO 2 2 51311 1 . ASP 3 3 51311 1 . ARG 4 4 51311 1 . VAL 5 5 51311 1 . LYS 6 6 51311 1 . ARG 7 7 51311 1 . PRO 8 8 51311 1 . MET 9 9 51311 1 . ASN 10 10 51311 1 . ALA 11 11 51311 1 . PHE 12 12 51311 1 . MET 13 13 51311 1 . VAL 14 14 51311 1 . TRP 15 15 51311 1 . SER 16 16 51311 1 . ARG 17 17 51311 1 . GLY 18 18 51311 1 . GLN 19 19 51311 1 . ARG 20 20 51311 1 . ARG 21 21 51311 1 . LYS 22 22 51311 1 . MET 23 23 51311 1 . ALA 24 24 51311 1 . GLN 25 25 51311 1 . GLU 26 26 51311 1 . ASN 27 27 51311 1 . PRO 28 28 51311 1 . LYS 29 29 51311 1 . MET 30 30 51311 1 . HIS 31 31 51311 1 . ASN 32 32 51311 1 . SER 33 33 51311 1 . GLU 34 34 51311 1 . ILE 35 35 51311 1 . SER 36 36 51311 1 . LYS 37 37 51311 1 . ARG 38 38 51311 1 . LEU 39 39 51311 1 . GLY 40 40 51311 1 . ALA 41 41 51311 1 . GLU 42 42 51311 1 . TRP 43 43 51311 1 . LYS 44 44 51311 1 . LEU 45 45 51311 1 . LEU 46 46 51311 1 . SER 47 47 51311 1 . GLU 48 48 51311 1 . THR 49 49 51311 1 . GLU 50 50 51311 1 . LYS 51 51 51311 1 . ARG 52 52 51311 1 . PRO 53 53 51311 1 . PHE 54 54 51311 1 . ILE 55 55 51311 1 . ASP 56 56 51311 1 . GLU 57 57 51311 1 . ALA 58 58 51311 1 . LYS 59 59 51311 1 . ARG 60 60 51311 1 . LEU 61 61 51311 1 . ARG 62 62 51311 1 . ALA 63 63 51311 1 . LEU 64 64 51311 1 . HIS 65 65 51311 1 . MET 66 66 51311 1 . LYS 67 67 51311 1 . GLU 68 68 51311 1 . HIS 69 69 51311 1 . PRO 70 70 51311 1 . ASP 71 71 51311 1 . TYR 72 72 51311 1 . LYS 73 73 51311 1 . TYR 74 74 51311 1 . ARG 75 75 51311 1 . PRO 76 76 51311 1 . ARG 77 77 51311 1 . ARG 78 78 51311 1 . LYS 79 79 51311 1 . THR 80 80 51311 1 . LYS 81 81 51311 1 . THR 82 82 51311 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51311 _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 . . . . . . . . . . . . . 51311 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 51311 _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 . . . 51311 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51311 _Sample.ID 1 _Sample.Name 'Sox2 HMG domain' _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 '[U-13C; U-15N]' . . 1 $entity_1 . . 0.4 . . mM . . . . 51311 1 2 Tris-HCl 'natural abundance' . . . . . . 20 . . mM . . . . 51311 1 3 NaCl 'natural abundance' . . . . . . 25 . . mM . . . . 51311 1 4 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 51311 1 5 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 51311 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 51311 _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 51311 1 pH 7.0 . pH 51311 1 pressure 1 . atm 51311 1 temperature 298 . K 51311 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51311 _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' . 51311 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51311 _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' . 51311 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51311 _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' . 51311 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 51311 _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' . 51311 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 51311 _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 51311 _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 . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51311 1 2 '2D 1H-13C HSQC' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51311 1 3 '3D HNCACB' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51311 1 4 '3D CBCA(CO)NH' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51311 1 5 '3D HBHA(CO)NH' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51311 1 6 '3D (H)CC(CO)NH TOCSY' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51311 1 7 '3D H(CCCO)NH TOCSY' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51311 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 51311 _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 . . . . . 51311 1 H 1 DSS 'methyl protons' . . . . ppm 0 external indirect 1 . . . . . 51311 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect 0.101329118 . . . . . 51311 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 51311 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Sox2_HMG_free_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' . . . 51311 1 2 '2D 1H-13C HSQC' . . . 51311 1 3 '3D HNCACB' . . . 51311 1 4 '3D CBCA(CO)NH' . . . 51311 1 5 '3D HBHA(CO)NH' . . . 51311 1 6 '3D (H)CC(CO)NH TOCSY' . . . 51311 1 7 '3D H(CCCO)NH TOCSY' . . . 51311 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 . . 51311 1 2 $software_2 . . 51311 1 3 $software_3 . . 51311 1 4 $software_4 . . 51311 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 8.49 . . 1 . . . . . 3 ASP H . 51311 1 2 . 1 . 1 3 3 ASP N N 15 120.704 . . 1 . . . . . 3 ASP N . 51311 1 3 . 1 . 1 4 4 ARG H H 1 8.282 . . 1 . . . . . 4 ARG H . 51311 1 4 . 1 . 1 4 4 ARG N N 15 121.604 . . 1 . . . . . 4 ARG N . 51311 1 5 . 1 . 1 5 5 VAL H H 1 8.028 . . 1 . . . . . 5 VAL H . 51311 1 6 . 1 . 1 5 5 VAL HG11 H 1 0.875 . . 2 . . . . . 5 VAL MG1 . 51311 1 7 . 1 . 1 5 5 VAL HG12 H 1 0.875 . . 2 . . . . . 5 VAL MG1 . 51311 1 8 . 1 . 1 5 5 VAL HG13 H 1 0.875 . . 2 . . . . . 5 VAL MG1 . 51311 1 9 . 1 . 1 5 5 VAL HG21 H 1 0.835 . . 2 . . . . . 5 VAL MG2 . 51311 1 10 . 1 . 1 5 5 VAL HG22 H 1 0.835 . . 2 . . . . . 5 VAL MG2 . 51311 1 11 . 1 . 1 5 5 VAL HG23 H 1 0.835 . . 2 . . . . . 5 VAL MG2 . 51311 1 12 . 1 . 1 5 5 VAL CG1 C 13 20.864 . . 2 . . . . . 5 VAL CG1 . 51311 1 13 . 1 . 1 5 5 VAL CG2 C 13 21.134 . . 2 . . . . . 5 VAL CG2 . 51311 1 14 . 1 . 1 5 5 VAL N N 15 120.954 . . 1 . . . . . 5 VAL N . 51311 1 15 . 1 . 1 6 6 LYS H H 1 8.379 . . 1 . . . . . 6 LYS H . 51311 1 16 . 1 . 1 6 6 LYS N N 15 125.963 . . 1 . . . . . 6 LYS N . 51311 1 17 . 1 . 1 7 7 ARG H H 1 8.23 . . 1 . . . . . 7 ARG H . 51311 1 18 . 1 . 1 7 7 ARG N N 15 123.165 . . 1 . . . . . 7 ARG N . 51311 1 19 . 1 . 1 9 9 MET H H 1 8.32 . . 1 . . . . . 9 MET H . 51311 1 20 . 1 . 1 9 9 MET HE1 H 1 2.068 . . 5 1 . . . . 9 MET ME . 51311 1 21 . 1 . 1 9 9 MET HE2 H 1 2.068 . . 5 1 . . . . 9 MET ME . 51311 1 22 . 1 . 1 9 9 MET HE3 H 1 2.068 . . 5 1 . . . . 9 MET ME . 51311 1 23 . 1 . 1 9 9 MET CE C 13 16.807 . . 5 2 . . . . 9 MET CE . 51311 1 24 . 1 . 1 9 9 MET N N 15 120.776 . . 1 . . . . . 9 MET N . 51311 1 25 . 1 . 1 10 10 ASN H H 1 7.359 . . 1 . . . . . 10 ASN H . 51311 1 26 . 1 . 1 10 10 ASN N N 15 117.725 . . 1 . . . . . 10 ASN N . 51311 1 27 . 1 . 1 11 11 ALA H H 1 8.757 . . 1 . . . . . 11 ALA H . 51311 1 28 . 1 . 1 11 11 ALA HB1 H 1 1.647 . . 1 . . . . . 11 ALA MB . 51311 1 29 . 1 . 1 11 11 ALA HB2 H 1 1.647 . . 1 . . . . . 11 ALA MB . 51311 1 30 . 1 . 1 11 11 ALA HB3 H 1 1.647 . . 1 . . . . . 11 ALA MB . 51311 1 31 . 1 . 1 11 11 ALA CB C 13 19.611 . . 1 . . . . . 11 ALA CB . 51311 1 32 . 1 . 1 11 11 ALA N N 15 122.046 . . 1 . . . . . 11 ALA N . 51311 1 33 . 1 . 1 12 12 PHE H H 1 8.121 . . 1 . . . . . 12 PHE H . 51311 1 34 . 1 . 1 12 12 PHE N N 15 118.285 . . 1 . . . . . 12 PHE N . 51311 1 35 . 1 . 1 13 13 MET HE1 H 1 2.079 . . 5 1 . . . . 13 MET ME . 51311 1 36 . 1 . 1 13 13 MET HE2 H 1 2.079 . . 5 1 . . . . 13 MET ME . 51311 1 37 . 1 . 1 13 13 MET HE3 H 1 2.079 . . 5 1 . . . . 13 MET ME . 51311 1 38 . 1 . 1 13 13 MET CE C 13 17.276 . . 5 2 . . . . 13 MET CE . 51311 1 39 . 1 . 1 14 14 VAL HG11 H 1 0.794 . . 2 . . . . . 14 VAL MG1 . 51311 1 40 . 1 . 1 14 14 VAL HG12 H 1 0.794 . . 2 . . . . . 14 VAL MG1 . 51311 1 41 . 1 . 1 14 14 VAL HG13 H 1 0.794 . . 2 . . . . . 14 VAL MG1 . 51311 1 42 . 1 . 1 14 14 VAL HG21 H 1 0.835 . . 2 . . . . . 14 VAL MG2 . 51311 1 43 . 1 . 1 14 14 VAL HG22 H 1 0.835 . . 2 . . . . . 14 VAL MG2 . 51311 1 44 . 1 . 1 14 14 VAL HG23 H 1 0.835 . . 2 . . . . . 14 VAL MG2 . 51311 1 45 . 1 . 1 14 14 VAL CG1 C 13 22.448 . . 2 . . . . . 14 VAL CG1 . 51311 1 46 . 1 . 1 14 14 VAL CG2 C 13 23.724 . . 2 . . . . . 14 VAL CG2 . 51311 1 47 . 1 . 1 15 15 TRP H H 1 7.981 . . 1 . . . . . 15 TRP H . 51311 1 48 . 1 . 1 15 15 TRP N N 15 122.63 . . 1 . . . . . 15 TRP N . 51311 1 49 . 1 . 1 16 16 SER H H 1 8.652 . . 1 . . . . . 16 SER H . 51311 1 50 . 1 . 1 16 16 SER N N 15 113.525 . . 1 . . . . . 16 SER N . 51311 1 51 . 1 . 1 17 17 ARG H H 1 7.275 . . 1 . . . . . 17 ARG H . 51311 1 52 . 1 . 1 17 17 ARG N N 15 122.108 . . 1 . . . . . 17 ARG N . 51311 1 53 . 1 . 1 18 18 GLY H H 1 7.466 . . 1 . . . . . 18 GLY H . 51311 1 54 . 1 . 1 18 18 GLY N N 15 105.089 . . 1 . . . . . 18 GLY N . 51311 1 55 . 1 . 1 19 19 GLN H H 1 7.259 . . 1 . . . . . 19 GLN H . 51311 1 56 . 1 . 1 19 19 GLN N N 15 121.024 . . 1 . . . . . 19 GLN N . 51311 1 57 . 1 . 1 20 20 ARG H H 1 8.494 . . 1 . . . . . 20 ARG H . 51311 1 58 . 1 . 1 20 20 ARG N N 15 119.662 . . 1 . . . . . 20 ARG N . 51311 1 59 . 1 . 1 23 23 MET H H 1 8.207 . . 1 . . . . . 23 MET H . 51311 1 60 . 1 . 1 23 23 MET N N 15 118.196 . . 1 . . . . . 23 MET N . 51311 1 61 . 1 . 1 24 24 ALA H H 1 8.135 . . 1 . . . . . 24 ALA H . 51311 1 62 . 1 . 1 24 24 ALA HB1 H 1 1.374 . . 1 . . . . . 24 ALA MB . 51311 1 63 . 1 . 1 24 24 ALA HB2 H 1 1.374 . . 1 . . . . . 24 ALA MB . 51311 1 64 . 1 . 1 24 24 ALA HB3 H 1 1.374 . . 1 . . . . . 24 ALA MB . 51311 1 65 . 1 . 1 24 24 ALA CB C 13 18.243 . . 1 . . . . . 24 ALA CB . 51311 1 66 . 1 . 1 24 24 ALA N N 15 120.885 . . 1 . . . . . 24 ALA N . 51311 1 67 . 1 . 1 25 25 GLN H H 1 7.609 . . 1 . . . . . 25 GLN H . 51311 1 68 . 1 . 1 25 25 GLN N N 15 116.228 . . 1 . . . . . 25 GLN N . 51311 1 69 . 1 . 1 26 26 GLU H H 1 7.799 . . 1 . . . . . 26 GLU H . 51311 1 70 . 1 . 1 26 26 GLU N N 15 116.893 . . 1 . . . . . 26 GLU N . 51311 1 71 . 1 . 1 27 27 ASN H H 1 7.708 . . 1 . . . . . 27 ASN H . 51311 1 72 . 1 . 1 27 27 ASN N N 15 114.912 . . 1 . . . . . 27 ASN N . 51311 1 73 . 1 . 1 29 29 LYS H H 1 8.281 . . 1 . . . . . 29 LYS H . 51311 1 74 . 1 . 1 29 29 LYS N N 15 116.246 . . 1 . . . . . 29 LYS N . 51311 1 75 . 1 . 1 31 31 HIS H H 1 8.972 . . 1 . . . . . 31 HIS H . 51311 1 76 . 1 . 1 31 31 HIS N N 15 126.013 . . 1 . . . . . 31 HIS N . 51311 1 77 . 1 . 1 33 33 SER H H 1 7.002 . . 1 . . . . . 33 SER H . 51311 1 78 . 1 . 1 33 33 SER N N 15 117.421 . . 1 . . . . . 33 SER N . 51311 1 79 . 1 . 1 34 34 GLU H H 1 7.412 . . 5 3 . . . . 34 GLU H . 51311 1 80 . 1 . 1 34 34 GLU N N 15 124.489 . . 5 4 . . . . 34 GLU N . 51311 1 81 . 1 . 1 35 35 ILE H H 1 7.918 . . 1 . . . . . 35 ILE H . 51311 1 82 . 1 . 1 35 35 ILE HG21 H 1 0.917 . . 1 . . . . . 35 ILE MG . 51311 1 83 . 1 . 1 35 35 ILE HG22 H 1 0.917 . . 1 . . . . . 35 ILE MG . 51311 1 84 . 1 . 1 35 35 ILE HG23 H 1 0.917 . . 1 . . . . . 35 ILE MG . 51311 1 85 . 1 . 1 35 35 ILE HD11 H 1 0.801 . . 1 . . . . . 35 ILE MD . 51311 1 86 . 1 . 1 35 35 ILE HD12 H 1 0.801 . . 1 . . . . . 35 ILE MD . 51311 1 87 . 1 . 1 35 35 ILE HD13 H 1 0.801 . . 1 . . . . . 35 ILE MD . 51311 1 88 . 1 . 1 35 35 ILE CG2 C 13 17.265 . . 1 . . . . . 35 ILE CG2 . 51311 1 89 . 1 . 1 35 35 ILE CD1 C 13 12.705 . . 1 . . . . . 35 ILE CD1 . 51311 1 90 . 1 . 1 35 35 ILE N N 15 121.413 . . 1 . . . . . 35 ILE N . 51311 1 91 . 1 . 1 36 36 SER H H 1 8.423 . . 1 . . . . . 36 SER H . 51311 1 92 . 1 . 1 36 36 SER N N 15 114.167 . . 1 . . . . . 36 SER N . 51311 1 93 . 1 . 1 37 37 LYS H H 1 7.619 . . 1 . . . . . 37 LYS H . 51311 1 94 . 1 . 1 37 37 LYS N N 15 122.595 . . 1 . . . . . 37 LYS N . 51311 1 95 . 1 . 1 38 38 ARG H H 1 8.221 . . 1 . . . . . 38 ARG H . 51311 1 96 . 1 . 1 38 38 ARG N N 15 120.964 . . 1 . . . . . 38 ARG N . 51311 1 97 . 1 . 1 39 39 LEU H H 1 8.81 . . 1 . . . . . 39 LEU H . 51311 1 98 . 1 . 1 39 39 LEU HD11 H 1 0.578 . . 2 . . . . . 39 LEU MD1 . 51311 1 99 . 1 . 1 39 39 LEU HD12 H 1 0.578 . . 2 . . . . . 39 LEU MD1 . 51311 1 100 . 1 . 1 39 39 LEU HD13 H 1 0.578 . . 2 . . . . . 39 LEU MD1 . 51311 1 101 . 1 . 1 39 39 LEU HD21 H 1 0.679 . . 2 . . . . . 39 LEU MD2 . 51311 1 102 . 1 . 1 39 39 LEU HD22 H 1 0.679 . . 2 . . . . . 39 LEU MD2 . 51311 1 103 . 1 . 1 39 39 LEU HD23 H 1 0.679 . . 2 . . . . . 39 LEU MD2 . 51311 1 104 . 1 . 1 39 39 LEU CD1 C 13 24.033 . . 2 . . . . . 39 LEU CD1 . 51311 1 105 . 1 . 1 39 39 LEU CD2 C 13 26.787 . . 2 . . . . . 39 LEU CD2 . 51311 1 106 . 1 . 1 39 39 LEU N N 15 119.317 . . 1 . . . . . 39 LEU N . 51311 1 107 . 1 . 1 40 40 GLY H H 1 8.128 . . 1 . . . . . 40 GLY H . 51311 1 108 . 1 . 1 40 40 GLY N N 15 104.932 . . 1 . . . . . 40 GLY N . 51311 1 109 . 1 . 1 41 41 ALA H H 1 7.717 . . 1 . . . . . 41 ALA H . 51311 1 110 . 1 . 1 41 41 ALA HB1 H 1 1.546 . . 1 . . . . . 41 ALA MB . 51311 1 111 . 1 . 1 41 41 ALA HB2 H 1 1.546 . . 1 . . . . . 41 ALA MB . 51311 1 112 . 1 . 1 41 41 ALA HB3 H 1 1.546 . . 1 . . . . . 41 ALA MB . 51311 1 113 . 1 . 1 41 41 ALA CB C 13 18.585 . . 1 . . . . . 41 ALA CB . 51311 1 114 . 1 . 1 41 41 ALA N N 15 123.701 . . 1 . . . . . 41 ALA N . 51311 1 115 . 1 . 1 42 42 GLU H H 1 8.51 . . 1 . . . . . 42 GLU H . 51311 1 116 . 1 . 1 42 42 GLU N N 15 118.676 . . 1 . . . . . 42 GLU N . 51311 1 117 . 1 . 1 44 44 LYS H H 1 7.081 . . 1 . . . . . 44 LYS H . 51311 1 118 . 1 . 1 44 44 LYS N N 15 114.304 . . 1 . . . . . 44 LYS N . 51311 1 119 . 1 . 1 45 45 LEU H H 1 7.067 . . 1 . . . . . 45 LEU H . 51311 1 120 . 1 . 1 45 45 LEU HD11 H 1 0.851 . . 2 . . . . . 45 LEU MD1 . 51311 1 121 . 1 . 1 45 45 LEU HD12 H 1 0.851 . . 2 . . . . . 45 LEU MD1 . 51311 1 122 . 1 . 1 45 45 LEU HD13 H 1 0.851 . . 2 . . . . . 45 LEU MD1 . 51311 1 123 . 1 . 1 45 45 LEU HD21 H 1 0.883 . . 2 . . . . . 45 LEU MD2 . 51311 1 124 . 1 . 1 45 45 LEU HD22 H 1 0.883 . . 2 . . . . . 45 LEU MD2 . 51311 1 125 . 1 . 1 45 45 LEU HD23 H 1 0.883 . . 2 . . . . . 45 LEU MD2 . 51311 1 126 . 1 . 1 45 45 LEU CD1 C 13 22.447 . . 2 . . . . . 45 LEU CD1 . 51311 1 127 . 1 . 1 45 45 LEU CD2 C 13 25.33 . . 2 . . . . . 45 LEU CD2 . 51311 1 128 . 1 . 1 45 45 LEU N N 15 116.347 . . 1 . . . . . 45 LEU N . 51311 1 129 . 1 . 1 46 46 LEU H H 1 6.84 . . 1 . . . . . 46 LEU H . 51311 1 130 . 1 . 1 46 46 LEU HD11 H 1 0.582 . . 2 . . . . . 46 LEU MD1 . 51311 1 131 . 1 . 1 46 46 LEU HD12 H 1 0.582 . . 2 . . . . . 46 LEU MD1 . 51311 1 132 . 1 . 1 46 46 LEU HD13 H 1 0.582 . . 2 . . . . . 46 LEU MD1 . 51311 1 133 . 1 . 1 46 46 LEU HD21 H 1 0.383 . . 2 . . . . . 46 LEU MD2 . 51311 1 134 . 1 . 1 46 46 LEU HD22 H 1 0.383 . . 2 . . . . . 46 LEU MD2 . 51311 1 135 . 1 . 1 46 46 LEU HD23 H 1 0.383 . . 2 . . . . . 46 LEU MD2 . 51311 1 136 . 1 . 1 46 46 LEU CD1 C 13 23.466 . . 2 . . . . . 46 LEU CD1 . 51311 1 137 . 1 . 1 46 46 LEU CD2 C 13 25.287 . . 2 . . . . . 46 LEU CD2 . 51311 1 138 . 1 . 1 46 46 LEU N N 15 121.353 . . 1 . . . . . 46 LEU N . 51311 1 139 . 1 . 1 47 47 SER H H 1 8.954 . . 1 . . . . . 47 SER H . 51311 1 140 . 1 . 1 47 47 SER N N 15 120.004 . . 1 . . . . . 47 SER N . 51311 1 141 . 1 . 1 48 48 GLU H H 1 8.866 . . 1 . . . . . 48 GLU H . 51311 1 142 . 1 . 1 48 48 GLU N N 15 120.797 . . 1 . . . . . 48 GLU N . 51311 1 143 . 1 . 1 49 49 THR H H 1 7.965 . . 1 . . . . . 49 THR H . 51311 1 144 . 1 . 1 49 49 THR HG21 H 1 1.203 . . 1 . . . . . 49 THR MG . 51311 1 145 . 1 . 1 49 49 THR HG22 H 1 1.203 . . 1 . . . . . 49 THR MG . 51311 1 146 . 1 . 1 49 49 THR HG23 H 1 1.203 . . 1 . . . . . 49 THR MG . 51311 1 147 . 1 . 1 49 49 THR CG2 C 13 21.972 . . 1 . . . . . 49 THR CG2 . 51311 1 148 . 1 . 1 49 49 THR N N 15 113.135 . . 1 . . . . . 49 THR N . 51311 1 149 . 1 . 1 50 50 GLU H H 1 7.547 . . 1 . . . . . 50 GLU H . 51311 1 150 . 1 . 1 50 50 GLU N N 15 121.801 . . 1 . . . . . 50 GLU N . 51311 1 151 . 1 . 1 51 51 LYS H H 1 7.862 . . 5 5 . . . . 51 LYS H . 51311 1 152 . 1 . 1 51 51 LYS N N 15 115.775 . . 5 6 . . . . 51 LYS N . 51311 1 153 . 1 . 1 52 52 ARG H H 1 8.404 . . 1 . . . . . 52 ARG H . 51311 1 154 . 1 . 1 52 52 ARG N N 15 121.4 . . 1 . . . . . 52 ARG N . 51311 1 155 . 1 . 1 55 55 ILE H H 1 8.109 . . 1 . . . . . 55 ILE H . 51311 1 156 . 1 . 1 55 55 ILE HG21 H 1 1.03 . . 1 . . . . . 55 ILE MG . 51311 1 157 . 1 . 1 55 55 ILE HG22 H 1 1.03 . . 1 . . . . . 55 ILE MG . 51311 1 158 . 1 . 1 55 55 ILE HG23 H 1 1.03 . . 1 . . . . . 55 ILE MG . 51311 1 159 . 1 . 1 55 55 ILE HD11 H 1 0.925 . . 1 . . . . . 55 ILE MD . 51311 1 160 . 1 . 1 55 55 ILE HD12 H 1 0.925 . . 1 . . . . . 55 ILE MD . 51311 1 161 . 1 . 1 55 55 ILE HD13 H 1 0.925 . . 1 . . . . . 55 ILE MD . 51311 1 162 . 1 . 1 55 55 ILE CG2 C 13 17.082 . . 1 . . . . . 55 ILE CG2 . 51311 1 163 . 1 . 1 55 55 ILE CD1 C 13 13.712 . . 1 . . . . . 55 ILE CD1 . 51311 1 164 . 1 . 1 55 55 ILE N N 15 123.116 . . 1 . . . . . 55 ILE N . 51311 1 165 . 1 . 1 58 58 ALA H H 1 8.349 . . 1 . . . . . 58 ALA H . 51311 1 166 . 1 . 1 58 58 ALA HB1 H 1 1.44 . . 1 . . . . . 58 ALA MB . 51311 1 167 . 1 . 1 58 58 ALA HB2 H 1 1.44 . . 1 . . . . . 58 ALA MB . 51311 1 168 . 1 . 1 58 58 ALA HB3 H 1 1.44 . . 1 . . . . . 58 ALA MB . 51311 1 169 . 1 . 1 58 58 ALA CB C 13 17.303 . . 1 . . . . . 58 ALA CB . 51311 1 170 . 1 . 1 58 58 ALA N N 15 121.357 . . 1 . . . . . 58 ALA N . 51311 1 171 . 1 . 1 59 59 LYS H H 1 8.008 . . 1 . . . . . 59 LYS H . 51311 1 172 . 1 . 1 59 59 LYS N N 15 118.557 . . 1 . . . . . 59 LYS N . 51311 1 173 . 1 . 1 60 60 ARG H H 1 7.952 . . 1 . . . . . 60 ARG H . 51311 1 174 . 1 . 1 60 60 ARG N N 15 122.402 . . 1 . . . . . 60 ARG N . 51311 1 175 . 1 . 1 61 61 LEU H H 1 8.483 . . 1 . . . . . 61 LEU H . 51311 1 176 . 1 . 1 61 61 LEU HD11 H 1 0.915 . . 2 . . . . . 61 LEU MD1 . 51311 1 177 . 1 . 1 61 61 LEU HD12 H 1 0.915 . . 2 . . . . . 61 LEU MD1 . 51311 1 178 . 1 . 1 61 61 LEU HD13 H 1 0.915 . . 2 . . . . . 61 LEU MD1 . 51311 1 179 . 1 . 1 61 61 LEU CD1 C 13 26.091 . . 2 . . . . . 61 LEU CD1 . 51311 1 180 . 1 . 1 61 61 LEU N N 15 119.258 . . 1 . . . . . 61 LEU N . 51311 1 181 . 1 . 1 62 62 ARG H H 1 8.226 . . 1 . . . . . 62 ARG H . 51311 1 182 . 1 . 1 62 62 ARG N N 15 120.455 . . 1 . . . . . 62 ARG N . 51311 1 183 . 1 . 1 63 63 ALA H H 1 7.726 . . 1 . . . . . 63 ALA H . 51311 1 184 . 1 . 1 63 63 ALA HB1 H 1 1.479 . . 1 . . . . . 63 ALA MB . 51311 1 185 . 1 . 1 63 63 ALA HB2 H 1 1.479 . . 1 . . . . . 63 ALA MB . 51311 1 186 . 1 . 1 63 63 ALA HB3 H 1 1.479 . . 1 . . . . . 63 ALA MB . 51311 1 187 . 1 . 1 63 63 ALA CB C 13 18.11 . . 1 . . . . . 63 ALA CB . 51311 1 188 . 1 . 1 63 63 ALA N N 15 121.241 . . 1 . . . . . 63 ALA N . 51311 1 189 . 1 . 1 64 64 LEU H H 1 7.685 . . 1 . . . . . 64 LEU H . 51311 1 190 . 1 . 1 64 64 LEU HD11 H 1 1.222 . . 2 . . . . . 64 LEU MD1 . 51311 1 191 . 1 . 1 64 64 LEU HD12 H 1 1.222 . . 2 . . . . . 64 LEU MD1 . 51311 1 192 . 1 . 1 64 64 LEU HD13 H 1 1.222 . . 2 . . . . . 64 LEU MD1 . 51311 1 193 . 1 . 1 64 64 LEU HD21 H 1 0.888 . . 2 . . . . . 64 LEU MD2 . 51311 1 194 . 1 . 1 64 64 LEU HD22 H 1 0.888 . . 2 . . . . . 64 LEU MD2 . 51311 1 195 . 1 . 1 64 64 LEU HD23 H 1 0.888 . . 2 . . . . . 64 LEU MD2 . 51311 1 196 . 1 . 1 64 64 LEU CD1 C 13 22.416 . . 2 . . . . . 64 LEU CD1 . 51311 1 197 . 1 . 1 64 64 LEU CD2 C 13 24.91 . . 2 . . . . . 64 LEU CD2 . 51311 1 198 . 1 . 1 64 64 LEU N N 15 119.006 . . 1 . . . . . 64 LEU N . 51311 1 199 . 1 . 1 65 65 HIS H H 1 8.015 . . 1 . . . . . 65 HIS H . 51311 1 200 . 1 . 1 65 65 HIS N N 15 119.055 . . 1 . . . . . 65 HIS N . 51311 1 201 . 1 . 1 66 66 MET H H 1 7.989 . . 5 7 . . . . 66 MET H . 51311 1 202 . 1 . 1 66 66 MET N N 15 118.041 . . 5 8 . . . . 66 MET N . 51311 1 203 . 1 . 1 67 67 LYS H H 1 8.069 . . 1 . . . . . 67 LYS H . 51311 1 204 . 1 . 1 67 67 LYS N N 15 120.865 . . 1 . . . . . 67 LYS N . 51311 1 205 . 1 . 1 68 68 GLU H H 1 7.919 . . 1 . . . . . 68 GLU H . 51311 1 206 . 1 . 1 68 68 GLU N N 15 118.919 . . 1 . . . . . 68 GLU N . 51311 1 207 . 1 . 1 71 71 ASP H H 1 9.026 . . 1 . . . . . 71 ASP H . 51311 1 208 . 1 . 1 71 71 ASP N N 15 119.684 . . 1 . . . . . 71 ASP N . 51311 1 209 . 1 . 1 72 72 TYR H H 1 8.031 . . 1 . . . . . 72 TYR H . 51311 1 210 . 1 . 1 72 72 TYR N N 15 121.192 . . 1 . . . . . 72 TYR N . 51311 1 211 . 1 . 1 73 73 LYS H H 1 7.913 . . 1 . . . . . 73 LYS H . 51311 1 212 . 1 . 1 73 73 LYS N N 15 122.222 . . 1 . . . . . 73 LYS N . 51311 1 213 . 1 . 1 74 74 TYR H H 1 7.896 . . 1 . . . . . 74 TYR H . 51311 1 214 . 1 . 1 74 74 TYR N N 15 120.447 . . 1 . . . . . 74 TYR N . 51311 1 215 . 1 . 1 75 75 ARG H H 1 7.854 . . 1 . . . . . 75 ARG H . 51311 1 216 . 1 . 1 75 75 ARG N N 15 124.813 . . 1 . . . . . 75 ARG N . 51311 1 217 . 1 . 1 80 80 THR HG21 H 1 1.166 . . 1 . . . . . 80 THR MG . 51311 1 218 . 1 . 1 80 80 THR HG22 H 1 1.166 . . 1 . . . . . 80 THR MG . 51311 1 219 . 1 . 1 80 80 THR HG23 H 1 1.166 . . 1 . . . . . 80 THR MG . 51311 1 220 . 1 . 1 80 80 THR CG2 C 13 21.733 . . 1 . . . . . 80 THR CG2 . 51311 1 221 . 1 . 1 82 82 THR H H 1 7.809 . . 1 . . . . . 82 THR H . 51311 1 222 . 1 . 1 82 82 THR HG21 H 1 1.122 . . 1 . . . . . 82 THR MG . 51311 1 223 . 1 . 1 82 82 THR HG22 H 1 1.122 . . 1 . . . . . 82 THR MG . 51311 1 224 . 1 . 1 82 82 THR HG23 H 1 1.122 . . 1 . . . . . 82 THR MG . 51311 1 225 . 1 . 1 82 82 THR CG2 C 13 22.057 . . 1 . . . . . 82 THR CG2 . 51311 1 226 . 1 . 1 82 82 THR N N 15 121.132 . . 1 . . . . . 82 THR N . 51311 1 stop_ save_