data_51782 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51782 _Entry.Title ; His6-AviTag-Sox2_aa234-317_C265A ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-01-10 _Entry.Accession_date 2023-01-10 _Entry.Last_release_date 2023-01-10 _Entry.Original_release_date 2023-01-10 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details ; Backbone assignment of a portion human Sox2 C-terminal disordered domain, in a chimera construct integrating at the N-terminal a His6-tag and the AviTag peptide GLNDIFEAQKIEWHE (before biotinylation by BirA). ; _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 Francois-Xavier Theillet . . . 0000-0002-3264-210X 51782 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51782 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 294 51782 '15N chemical shifts' 92 51782 '1H chemical shifts' 92 51782 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 2 . . 2023-09-12 2023-01-10 update author 'add time-domain data sets' 51782 1 . . 2023-01-18 2023-01-10 original author 'original release' 51782 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51780 'Nanog aa1-85' 51782 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51782 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural characterization of Oct4, Sox2, Nanog and Esrrb disordered domains, and a method to identify their phospho-dependent binding partners. ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'C. R. Chim.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 . _Citation.Page_last . _Citation.Year . _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 Francois-Xavier Theillet . . . . 51782 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Biotinylation 51782 1 IDP 51782 1 IDR 51782 1 Pluripotency 51782 1 'Transcription Factors' 51782 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51782 _Assembly.ID 1 _Assembly.Name 'His6-AviTag-Sox2 aa234-317 C265A' _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 'His6-AviTag-Sox2 aa234-317 C265A' 1 $entity_1 . . yes native no no . . . 51782 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51782 _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 ; MAHHHHHHVGTGLNDIFEAQ KIEWHEGAGMALGSMGSVVK SEASSSPPVVTSSSHSRAPA QAGDLRDMISMYLPGAEVPE PAAPSRLHMSQHYQSGPVPG TAINGTLPLSHM ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; MAHHHHHHVGTGLNDIFEAQKIEWHEGA corresponds to His6-AviTag-, GMALGSMGSVVKSEASSSPPVVTSSSHSRAPAQAGDLRDMISMYLPGAEVPEPAAPSRLHMSQHYQSGPVPGTAINGTLPLSHM corresponds to human Sox2_aa234-317_C265A. ; _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 112 _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 C265A _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_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Transcription factor' 51782 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 51782 1 2 . ALA . 51782 1 3 . HIS . 51782 1 4 . HIS . 51782 1 5 . HIS . 51782 1 6 . HIS . 51782 1 7 . HIS . 51782 1 8 . HIS . 51782 1 9 . VAL . 51782 1 10 . GLY . 51782 1 11 . THR . 51782 1 12 . GLY . 51782 1 13 . LEU . 51782 1 14 . ASN . 51782 1 15 . ASP . 51782 1 16 . ILE . 51782 1 17 . PHE . 51782 1 18 . GLU . 51782 1 19 . ALA . 51782 1 20 . GLN . 51782 1 21 . LYS . 51782 1 22 . ILE . 51782 1 23 . GLU . 51782 1 24 . TRP . 51782 1 25 . HIS . 51782 1 26 . GLU . 51782 1 27 . GLY . 51782 1 28 . ALA . 51782 1 29 . GLY . 51782 1 30 . MET . 51782 1 31 . ALA . 51782 1 32 . LEU . 51782 1 33 . GLY . 51782 1 34 . SER . 51782 1 35 . MET . 51782 1 36 . GLY . 51782 1 37 . SER . 51782 1 38 . VAL . 51782 1 39 . VAL . 51782 1 40 . LYS . 51782 1 41 . SER . 51782 1 42 . GLU . 51782 1 43 . ALA . 51782 1 44 . SER . 51782 1 45 . SER . 51782 1 46 . SER . 51782 1 47 . PRO . 51782 1 48 . PRO . 51782 1 49 . VAL . 51782 1 50 . VAL . 51782 1 51 . THR . 51782 1 52 . SER . 51782 1 53 . SER . 51782 1 54 . SER . 51782 1 55 . HIS . 51782 1 56 . SER . 51782 1 57 . ARG . 51782 1 58 . ALA . 51782 1 59 . PRO . 51782 1 60 . ALA . 51782 1 61 . GLN . 51782 1 62 . ALA . 51782 1 63 . GLY . 51782 1 64 . ASP . 51782 1 65 . LEU . 51782 1 66 . ARG . 51782 1 67 . ASP . 51782 1 68 . MET . 51782 1 69 . ILE . 51782 1 70 . SER . 51782 1 71 . MET . 51782 1 72 . TYR . 51782 1 73 . LEU . 51782 1 74 . PRO . 51782 1 75 . GLY . 51782 1 76 . ALA . 51782 1 77 . GLU . 51782 1 78 . VAL . 51782 1 79 . PRO . 51782 1 80 . GLU . 51782 1 81 . PRO . 51782 1 82 . ALA . 51782 1 83 . ALA . 51782 1 84 . PRO . 51782 1 85 . SER . 51782 1 86 . ARG . 51782 1 87 . LEU . 51782 1 88 . HIS . 51782 1 89 . MET . 51782 1 90 . SER . 51782 1 91 . GLN . 51782 1 92 . HIS . 51782 1 93 . TYR . 51782 1 94 . GLN . 51782 1 95 . SER . 51782 1 96 . GLY . 51782 1 97 . PRO . 51782 1 98 . VAL . 51782 1 99 . PRO . 51782 1 100 . GLY . 51782 1 101 . THR . 51782 1 102 . ALA . 51782 1 103 . ILE . 51782 1 104 . ASN . 51782 1 105 . GLY . 51782 1 106 . THR . 51782 1 107 . LEU . 51782 1 108 . PRO . 51782 1 109 . LEU . 51782 1 110 . SER . 51782 1 111 . HIS . 51782 1 112 . MET . 51782 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 . MET 1 1 51782 1 . ALA 2 2 51782 1 . HIS 3 3 51782 1 . HIS 4 4 51782 1 . HIS 5 5 51782 1 . HIS 6 6 51782 1 . HIS 7 7 51782 1 . HIS 8 8 51782 1 . VAL 9 9 51782 1 . GLY 10 10 51782 1 . THR 11 11 51782 1 . GLY 12 12 51782 1 . LEU 13 13 51782 1 . ASN 14 14 51782 1 . ASP 15 15 51782 1 . ILE 16 16 51782 1 . PHE 17 17 51782 1 . GLU 18 18 51782 1 . ALA 19 19 51782 1 . GLN 20 20 51782 1 . LYS 21 21 51782 1 . ILE 22 22 51782 1 . GLU 23 23 51782 1 . TRP 24 24 51782 1 . HIS 25 25 51782 1 . GLU 26 26 51782 1 . GLY 27 27 51782 1 . ALA 28 28 51782 1 . GLY 29 29 51782 1 . MET 30 30 51782 1 . ALA 31 31 51782 1 . LEU 32 32 51782 1 . GLY 33 33 51782 1 . SER 34 34 51782 1 . MET 35 35 51782 1 . GLY 36 36 51782 1 . SER 37 37 51782 1 . VAL 38 38 51782 1 . VAL 39 39 51782 1 . LYS 40 40 51782 1 . SER 41 41 51782 1 . GLU 42 42 51782 1 . ALA 43 43 51782 1 . SER 44 44 51782 1 . SER 45 45 51782 1 . SER 46 46 51782 1 . PRO 47 47 51782 1 . PRO 48 48 51782 1 . VAL 49 49 51782 1 . VAL 50 50 51782 1 . THR 51 51 51782 1 . SER 52 52 51782 1 . SER 53 53 51782 1 . SER 54 54 51782 1 . HIS 55 55 51782 1 . SER 56 56 51782 1 . ARG 57 57 51782 1 . ALA 58 58 51782 1 . PRO 59 59 51782 1 . ALA 60 60 51782 1 . GLN 61 61 51782 1 . ALA 62 62 51782 1 . GLY 63 63 51782 1 . ASP 64 64 51782 1 . LEU 65 65 51782 1 . ARG 66 66 51782 1 . ASP 67 67 51782 1 . MET 68 68 51782 1 . ILE 69 69 51782 1 . SER 70 70 51782 1 . MET 71 71 51782 1 . TYR 72 72 51782 1 . LEU 73 73 51782 1 . PRO 74 74 51782 1 . GLY 75 75 51782 1 . ALA 76 76 51782 1 . GLU 77 77 51782 1 . VAL 78 78 51782 1 . PRO 79 79 51782 1 . GLU 80 80 51782 1 . PRO 81 81 51782 1 . ALA 82 82 51782 1 . ALA 83 83 51782 1 . PRO 84 84 51782 1 . SER 85 85 51782 1 . ARG 86 86 51782 1 . LEU 87 87 51782 1 . HIS 88 88 51782 1 . MET 89 89 51782 1 . SER 90 90 51782 1 . GLN 91 91 51782 1 . HIS 92 92 51782 1 . TYR 93 93 51782 1 . GLN 94 94 51782 1 . SER 95 95 51782 1 . GLY 96 96 51782 1 . PRO 97 97 51782 1 . VAL 98 98 51782 1 . PRO 99 99 51782 1 . GLY 100 100 51782 1 . THR 101 101 51782 1 . ALA 102 102 51782 1 . ILE 103 103 51782 1 . ASN 104 104 51782 1 . GLY 105 105 51782 1 . THR 106 106 51782 1 . LEU 107 107 51782 1 . PRO 108 108 51782 1 . LEU 109 109 51782 1 . SER 110 110 51782 1 . HIS 111 111 51782 1 . MET 112 112 51782 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 51782 _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 . . . . . . . . . . . . . 51782 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 51782 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 DE3 . plasmid . . pet45b(+) . . . 51782 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51782 _Sample.ID 1 _Sample.Name His6-AviTag-Sox2_aa234-317_C265A _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 His6-AviTag-Sox2_aa234-317_C265A '[U-98% 13C; U-98% 15N]' . . 1 $entity_1 . . 600 . . uM 100 . . . 51782 1 2 DSS 'natural abundance' . . . . . . 0.1 . . mM . . . . 51782 1 3 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 51782 1 4 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 51782 1 5 'cocktail protease inhibitors' 'natural abundance' . . . . . . 2 . . tablet/100mL . . . . 51782 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 51782 _Sample_condition_list.ID 1 _Sample_condition_list.Name His6-AviTag-Sox2_aa234-317_C265A _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' 70 . mM 51782 1 pH 6.8 . pH 51782 1 pressure 1 . atm 51782 1 temperature 283 . K 51782 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51782 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51782 1 processing . 51782 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51782 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version 2.1 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51782 2 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 51782 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 600_Saclay _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance II' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 51782 _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 '1D 1H' no no yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51782 1 2 '2D 1H-15N HSQC' no no yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51782 1 3 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51782 1 4 '3D HN(CA)CO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51782 1 5 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51782 1 6 '3D H(NCA)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51782 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Experiment_name _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 '1D 1H' 206.zip . 'Time-domain (raw spectral data)' . . 51782 1 2 '2D 1H-15N HSQC' 207.zip . 'Time-domain (raw spectral data)' . . 51782 1 3 '3D HNCO' 208.zip . 'Time-domain (raw spectral data)' . . 51782 1 4 '3D HN(CA)CO' 209.zip . 'Time-domain (raw spectral data)' . . 51782 1 5 '3D HNCACB' 220.zip . 'Time-domain (raw spectral data)' . . 51782 1 6 '3D H(NCA)NH' 222.zip . 'Time-domain (raw spectral data)' . . 51782 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 51782 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name His6-AviTag-Sox2_aa234-317_C265A _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 -0.235 internal indirect . . . . . . 51782 1 H 1 DSS 'methyl protons' . . . . ppm -0.235 internal direct 1 . . . . . 51782 1 N 15 DSS 'methyl protons' . . . . ppm -0.235 internal indirect . . . . . . 51782 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 51782 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name His6-AviTag-Sox2_aa234-317_C265A _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.05 _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 'Spectral resolution' _Assigned_chem_shift_list.Details ; high pH-dependence because of 5 solvent-accessible histidines in AviTag-Sox2_aa234-317_C265A (added to His6 in N-ter) error : 0.05 for CO, 0.2 for CA-CB ; _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 2 '2D 1H-15N HSQC' . . . 51782 1 3 '3D HNCO' . . . 51782 1 5 '3D HNCACB' . . . 51782 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 51782 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 8 8 HIS C C 13 174.6904512 0 . 1 . . . . . 8 HIS C . 51782 1 2 . 1 . 1 9 9 VAL H H 1 8.018012522 0.001092138722 . 1 . . . . . 9 VAL H . 51782 1 3 . 1 . 1 9 9 VAL C C 13 176.1627485 0 . 1 . . . . . 9 VAL C . 51782 1 4 . 1 . 1 9 9 VAL CA C 13 62.20604939 0 . 1 . . . . . 9 VAL CA . 51782 1 5 . 1 . 1 9 9 VAL CB C 13 32.59176607 0 . 1 . . . . . 9 VAL CB . 51782 1 6 . 1 . 1 9 9 VAL N N 15 122.3114101 0.003858848652 . 1 . . . . . 9 VAL N . 51782 1 7 . 1 . 1 10 10 GLY H H 1 8.348195366 0.001497673853 . 1 . . . . . 10 GLY H . 51782 1 8 . 1 . 1 10 10 GLY C C 13 174.099128 0 . 1 . . . . . 10 GLY C . 51782 1 9 . 1 . 1 10 10 GLY CA C 13 44.96343381 0 . 1 . . . . . 10 GLY CA . 51782 1 10 . 1 . 1 10 10 GLY N N 15 112.5247822 0.007961027231 . 1 . . . . . 10 GLY N . 51782 1 11 . 1 . 1 11 11 THR H H 1 8.058633947 0.001553275982 . 1 . . . . . 11 THR H . 51782 1 12 . 1 . 1 11 11 THR C C 13 175.2068067 0 . 1 . . . . . 11 THR C . 51782 1 13 . 1 . 1 11 11 THR CA C 13 61.75362173 0 . 1 . . . . . 11 THR CA . 51782 1 14 . 1 . 1 11 11 THR CB C 13 69.6481516 0 . 1 . . . . . 11 THR CB . 51782 1 15 . 1 . 1 11 11 THR N N 15 112.7012956 0 . 1 . . . . . 11 THR N . 51782 1 16 . 1 . 1 12 12 GLY H H 1 8.44280269 0.001020675395 . 1 . . . . . 12 GLY H . 51782 1 17 . 1 . 1 12 12 GLY C C 13 174.0449619 0 . 1 . . . . . 12 GLY C . 51782 1 18 . 1 . 1 12 12 GLY CA C 13 45.10564251 0 . 1 . . . . . 12 GLY CA . 51782 1 19 . 1 . 1 12 12 GLY N N 15 111.3866657 0.00816540316 . 1 . . . . . 12 GLY N . 51782 1 20 . 1 . 1 13 13 LEU H H 1 7.993281215 0.0007999271814 . 1 . . . . . 13 LEU H . 51782 1 21 . 1 . 1 13 13 LEU C C 13 177.1685051 0 . 1 . . . . . 13 LEU C . 51782 1 22 . 1 . 1 13 13 LEU CA C 13 55.32941371 0 . 1 . . . . . 13 LEU CA . 51782 1 23 . 1 . 1 13 13 LEU CB C 13 42.06055463 0 . 1 . . . . . 13 LEU CB . 51782 1 24 . 1 . 1 13 13 LEU N N 15 121.2467318 0 . 1 . . . . . 13 LEU N . 51782 1 25 . 1 . 1 14 14 ASN H H 1 8.313899404 0.001435039506 . 1 . . . . . 14 ASN H . 51782 1 26 . 1 . 1 14 14 ASN C C 13 174.6970147 0 . 1 . . . . . 14 ASN C . 51782 1 27 . 1 . 1 14 14 ASN CA C 13 53.14372761 0 . 1 . . . . . 14 ASN CA . 51782 1 28 . 1 . 1 14 14 ASN CB C 13 38.63128851 0 . 1 . . . . . 14 ASN CB . 51782 1 29 . 1 . 1 14 14 ASN N N 15 118.0948862 0.0000013487 . 1 . . . . . 14 ASN N . 51782 1 30 . 1 . 1 15 15 ASP H H 1 7.978890213 0.0004948263597 . 1 . . . . . 15 ASP H . 51782 1 31 . 1 . 1 15 15 ASP C C 13 176.158875 0 . 1 . . . . . 15 ASP C . 51782 1 32 . 1 . 1 15 15 ASP CA C 13 54.3929783 0 . 1 . . . . . 15 ASP CA . 51782 1 33 . 1 . 1 15 15 ASP CB C 13 40.85465885 0 . 1 . . . . . 15 ASP CB . 51782 1 34 . 1 . 1 15 15 ASP N N 15 120.3093435 0.006532322533 . 1 . . . . . 15 ASP N . 51782 1 35 . 1 . 1 16 16 ILE H H 1 7.757413994 0.0007830165882 . 1 . . . . . 16 ILE H . 51782 1 36 . 1 . 1 16 16 ILE C C 13 176.0205719 0 . 1 . . . . . 16 ILE C . 51782 1 37 . 1 . 1 16 16 ILE CA C 13 61.51530024 0 . 1 . . . . . 16 ILE CA . 51782 1 38 . 1 . 1 16 16 ILE CB C 13 38.21676184 0 . 1 . . . . . 16 ILE CB . 51782 1 39 . 1 . 1 16 16 ILE N N 15 120.0518611 0.01338949081 . 1 . . . . . 16 ILE N . 51782 1 40 . 1 . 1 17 17 PHE H H 1 8.039052437 0.002277198299 . 1 . . . . . 17 PHE H . 51782 1 41 . 1 . 1 17 17 PHE C C 13 175.8791792 0 . 1 . . . . . 17 PHE C . 51782 1 42 . 1 . 1 17 17 PHE CA C 13 58.06320937 0 . 1 . . . . . 17 PHE CA . 51782 1 43 . 1 . 1 17 17 PHE CB C 13 39.1381041 0 . 1 . . . . . 17 PHE CB . 51782 1 44 . 1 . 1 17 17 PHE N N 15 123.2894409 0.01582582981 . 1 . . . . . 17 PHE N . 51782 1 45 . 1 . 1 18 18 GLU H H 1 8.031572348 0.001194144843 . 1 . . . . . 18 GLU H . 51782 1 46 . 1 . 1 18 18 GLU C C 13 176.0678376 0 . 1 . . . . . 18 GLU C . 51782 1 47 . 1 . 1 18 18 GLU CA C 13 56.50846374 0 . 1 . . . . . 18 GLU CA . 51782 1 48 . 1 . 1 18 18 GLU CB C 13 30.02524077 0 . 1 . . . . . 18 GLU CB . 51782 1 49 . 1 . 1 18 18 GLU N N 15 122.2809788 0.02657244152 . 1 . . . . . 18 GLU N . 51782 1 50 . 1 . 1 19 19 ALA H H 1 8.036603035 0.0007752989115 . 1 . . . . . 19 ALA H . 51782 1 51 . 1 . 1 19 19 ALA C C 13 177.8673363 0 . 1 . . . . . 19 ALA C . 51782 1 52 . 1 . 1 19 19 ALA CA C 13 52.75545424 0 . 1 . . . . . 19 ALA CA . 51782 1 53 . 1 . 1 19 19 ALA CB C 13 18.74777429 0 . 1 . . . . . 19 ALA CB . 51782 1 54 . 1 . 1 19 19 ALA N N 15 124.2836218 0.002642919407 . 1 . . . . . 19 ALA N . 51782 1 55 . 1 . 1 20 20 GLN H H 1 8.066661471 0.001339963062 . 1 . . . . . 20 GLN H . 51782 1 56 . 1 . 1 20 20 GLN C C 13 175.8598031 0 . 1 . . . . . 20 GLN C . 51782 1 57 . 1 . 1 20 20 GLN CA C 13 55.83551031 0 . 1 . . . . . 20 GLN CA . 51782 1 58 . 1 . 1 20 20 GLN CB C 13 29.06757628 0 . 1 . . . . . 20 GLN CB . 51782 1 59 . 1 . 1 20 20 GLN N N 15 118.5822407 0.004094394517 . 1 . . . . . 20 GLN N . 51782 1 60 . 1 . 1 21 21 LYS H H 1 8.001027758 0.001458152982 . 1 . . . . . 21 LYS H . 51782 1 61 . 1 . 1 21 21 LYS C C 13 176.2676151 0 . 1 . . . . . 21 LYS C . 51782 1 62 . 1 . 1 21 21 LYS CA C 13 56.2899308 0 . 1 . . . . . 21 LYS CA . 51782 1 63 . 1 . 1 21 21 LYS CB C 13 32.63338319 0 . 1 . . . . . 21 LYS CB . 51782 1 64 . 1 . 1 21 21 LYS N N 15 122.4111191 0.0007973937804 . 1 . . . . . 21 LYS N . 51782 1 65 . 1 . 1 22 22 ILE H H 1 7.951254857 0.00131587166 . 1 . . . . . 22 ILE H . 51782 1 66 . 1 . 1 22 22 ILE C C 13 175.8801934 0 . 1 . . . . . 22 ILE C . 51782 1 67 . 1 . 1 22 22 ILE CA C 13 60.9671665 0 . 1 . . . . . 22 ILE CA . 51782 1 68 . 1 . 1 22 22 ILE CB C 13 38.48692967 0 . 1 . . . . . 22 ILE CB . 51782 1 69 . 1 . 1 22 22 ILE N N 15 122.3715606 0 . 1 . . . . . 22 ILE N . 51782 1 70 . 1 . 1 23 23 GLU H H 1 8.230347764 0.000171576792 . 1 . . . . . 23 GLU H . 51782 1 71 . 1 . 1 23 23 GLU C C 13 175.5712824 0 . 1 . . . . . 23 GLU C . 51782 1 72 . 1 . 1 23 23 GLU CA C 13 56.01387239 0 . 1 . . . . . 23 GLU CA . 51782 1 73 . 1 . 1 23 23 GLU CB C 13 30.16015274 0 . 1 . . . . . 23 GLU CB . 51782 1 74 . 1 . 1 23 23 GLU N N 15 124.9593442 0.01335476078 . 1 . . . . . 23 GLU N . 51782 1 75 . 1 . 1 24 24 TRP H H 1 8.131356127 0.0009034571078 . 1 . . . . . 24 TRP H . 51782 1 76 . 1 . 1 24 24 TRP C C 13 175.6012691 0 . 1 . . . . . 24 TRP C . 51782 1 77 . 1 . 1 24 24 TRP CA C 13 57.50334072 0 . 1 . . . . . 24 TRP CA . 51782 1 78 . 1 . 1 24 24 TRP CB C 13 29.56073256 0 . 1 . . . . . 24 TRP CB . 51782 1 79 . 1 . 1 24 24 TRP N N 15 123.1321184 0.0007996136888 . 1 . . . . . 24 TRP N . 51782 1 80 . 1 . 1 25 25 HIS H H 1 7.667343526 0.0006172828181 . 1 . . . . . 25 HIS H . 51782 1 81 . 1 . 1 25 25 HIS C C 13 173.8733885 0 . 1 . . . . . 25 HIS C . 51782 1 82 . 1 . 1 25 25 HIS CA C 13 55.11358322 0 . 1 . . . . . 25 HIS CA . 51782 1 83 . 1 . 1 25 25 HIS CB C 13 30.21430582 0 . 1 . . . . . 25 HIS CB . 51782 1 84 . 1 . 1 25 25 HIS N N 15 121.3243567 0.0041459896 . 1 . . . . . 25 HIS N . 51782 1 85 . 1 . 1 26 26 GLU H H 1 8.088026513 0.001403775142 . 1 . . . . . 26 GLU H . 51782 1 86 . 1 . 1 26 26 GLU C C 13 176.7486139 0 . 1 . . . . . 26 GLU C . 51782 1 87 . 1 . 1 26 26 GLU CA C 13 56.8348844 0 . 1 . . . . . 26 GLU CA . 51782 1 88 . 1 . 1 26 26 GLU CB C 13 29.66730003 0 . 1 . . . . . 26 GLU CB . 51782 1 89 . 1 . 1 26 26 GLU N N 15 121.7243811 0 . 1 . . . . . 26 GLU N . 51782 1 90 . 1 . 1 27 27 GLY H H 1 8.2771818 0.0008191313816 . 1 . . . . . 27 GLY H . 51782 1 91 . 1 . 1 27 27 GLY C C 13 173.8997693 0 . 1 . . . . . 27 GLY C . 51782 1 92 . 1 . 1 27 27 GLY CA C 13 45.0868221 0 . 1 . . . . . 27 GLY CA . 51782 1 93 . 1 . 1 27 27 GLY N N 15 110.4658179 0 . 1 . . . . . 27 GLY N . 51782 1 94 . 1 . 1 28 28 ALA H H 1 7.953162685 0.001395661805 . 1 . . . . . 28 ALA H . 51782 1 95 . 1 . 1 28 28 ALA C C 13 178.149685 0 . 1 . . . . . 28 ALA C . 51782 1 96 . 1 . 1 28 28 ALA CA C 13 52.54809034 0 . 1 . . . . . 28 ALA CA . 51782 1 97 . 1 . 1 28 28 ALA CB C 13 18.99023318 0 . 1 . . . . . 28 ALA CB . 51782 1 98 . 1 . 1 28 28 ALA N N 15 123.5551408 0.000001907 . 1 . . . . . 28 ALA N . 51782 1 99 . 1 . 1 29 29 GLY H H 1 8.243613911 0.001566582387 . 1 . . . . . 29 GLY H . 51782 1 100 . 1 . 1 29 29 GLY C C 13 174.0587595 0 . 1 . . . . . 29 GLY C . 51782 1 101 . 1 . 1 29 29 GLY CA C 13 45.1582218 0 . 1 . . . . . 29 GLY CA . 51782 1 102 . 1 . 1 29 29 GLY N N 15 107.8574479 0.006305676407 . 1 . . . . . 29 GLY N . 51782 1 103 . 1 . 1 30 30 MET H H 1 7.900316819 0.0008720499389 . 1 . . . . . 30 MET H . 51782 1 104 . 1 . 1 30 30 MET C C 13 175.8203556 0 . 1 . . . . . 30 MET C . 51782 1 105 . 1 . 1 30 30 MET CA C 13 55.16364694 0 . 1 . . . . . 30 MET CA . 51782 1 106 . 1 . 1 30 30 MET CB C 13 32.81983485 0 . 1 . . . . . 30 MET CB . 51782 1 107 . 1 . 1 30 30 MET N N 15 119.5065543 0.000001907 . 1 . . . . . 30 MET N . 51782 1 108 . 1 . 1 31 31 ALA H H 1 8.162519075 0.001144290206 . 1 . . . . . 31 ALA H . 51782 1 109 . 1 . 1 31 31 ALA C C 13 177.5819517 0 . 1 . . . . . 31 ALA C . 51782 1 110 . 1 . 1 31 31 ALA CA C 13 52.1804527 0 . 1 . . . . . 31 ALA CA . 51782 1 111 . 1 . 1 31 31 ALA CB C 13 18.77396196 0 . 1 . . . . . 31 ALA CB . 51782 1 112 . 1 . 1 31 31 ALA N N 15 124.9902255 0 . 1 . . . . . 31 ALA N . 51782 1 113 . 1 . 1 32 32 LEU H H 1 8.111463949 0.0002790777563 . 1 . . . . . 32 LEU H . 51782 1 114 . 1 . 1 32 32 LEU C C 13 178.0503529 0 . 1 . . . . . 32 LEU C . 51782 1 115 . 1 . 1 32 32 LEU CA C 13 55.2879467 0 . 1 . . . . . 32 LEU CA . 51782 1 116 . 1 . 1 32 32 LEU CB C 13 41.98787237 0 . 1 . . . . . 32 LEU CB . 51782 1 117 . 1 . 1 32 32 LEU N N 15 121.6893838 0.00106553891 . 1 . . . . . 32 LEU N . 51782 1 118 . 1 . 1 33 33 GLY H H 1 8.272524597 0.001268651925 . 1 . . . . . 33 GLY H . 51782 1 119 . 1 . 1 33 33 GLY C C 13 174.2206474 0 . 1 . . . . . 33 GLY C . 51782 1 120 . 1 . 1 33 33 GLY CA C 13 45.09636769 0 . 1 . . . . . 33 GLY CA . 51782 1 121 . 1 . 1 33 33 GLY N N 15 109.472302 0 . 1 . . . . . 33 GLY N . 51782 1 122 . 1 . 1 34 34 SER H H 1 8.024166539 0.001726207095 . 1 . . . . . 34 SER H . 51782 1 123 . 1 . 1 34 34 SER C C 13 174.7694485 0 . 1 . . . . . 34 SER C . 51782 1 124 . 1 . 1 34 34 SER CA C 13 58.33849364 0 . 1 . . . . . 34 SER CA . 51782 1 125 . 1 . 1 34 34 SER CB C 13 63.57244997 0 . 1 . . . . . 34 SER CB . 51782 1 126 . 1 . 1 34 34 SER N N 15 115.3004168 0 . 1 . . . . . 34 SER N . 51782 1 127 . 1 . 1 35 35 MET H H 1 8.294794025 0.0005882516078 . 1 . . . . . 35 MET H . 51782 1 128 . 1 . 1 35 35 MET C C 13 176.6566815 0 . 1 . . . . . 35 MET C . 51782 1 129 . 1 . 1 35 35 MET CA C 13 55.57708066 0 . 1 . . . . . 35 MET CA . 51782 1 130 . 1 . 1 35 35 MET CB C 13 32.31784745 0 . 1 . . . . . 35 MET CB . 51782 1 131 . 1 . 1 35 35 MET N N 15 121.7751096 0.0000013487 . 1 . . . . . 35 MET N . 51782 1 132 . 1 . 1 36 36 GLY H H 1 8.198744427 0.002174299199 . 1 . . . . . 36 GLY H . 51782 1 133 . 1 . 1 36 36 GLY C C 13 173.7975235 0 . 1 . . . . . 36 GLY C . 51782 1 134 . 1 . 1 36 36 GLY CA C 13 45.08309759 0 . 1 . . . . . 36 GLY CA . 51782 1 135 . 1 . 1 36 36 GLY N N 15 109.4643911 0.005460876373 . 1 . . . . . 36 GLY N . 51782 1 136 . 1 . 1 37 37 SER H H 1 7.980025687 0.001260017782 . 1 . . . . . 37 SER H . 51782 1 137 . 1 . 1 37 37 SER C C 13 174.2355808 0 . 1 . . . . . 37 SER C . 51782 1 138 . 1 . 1 37 37 SER CA C 13 58.03457627 0 . 1 . . . . . 37 SER CA . 51782 1 139 . 1 . 1 37 37 SER CB C 13 63.74423177 0 . 1 . . . . . 37 SER CB . 51782 1 140 . 1 . 1 37 37 SER N N 15 115.3666351 0.004282970148 . 1 . . . . . 37 SER N . 51782 1 141 . 1 . 1 38 38 VAL H H 1 8.00214093 0.0002432481838 . 1 . . . . . 38 VAL H . 51782 1 142 . 1 . 1 38 38 VAL C C 13 175.9269483 0 . 1 . . . . . 38 VAL C . 51782 1 143 . 1 . 1 38 38 VAL CA C 13 62.21380864 0 . 1 . . . . . 38 VAL CA . 51782 1 144 . 1 . 1 38 38 VAL CB C 13 32.52563346 0 . 1 . . . . . 38 VAL CB . 51782 1 145 . 1 . 1 38 38 VAL N N 15 121.9925548 0.004699973696 . 1 . . . . . 38 VAL N . 51782 1 146 . 1 . 1 39 39 VAL H H 1 8.11683386 0.0006699095083 . 1 . . . . . 39 VAL H . 51782 1 147 . 1 . 1 39 39 VAL C C 13 175.8204986 0 . 1 . . . . . 39 VAL C . 51782 1 148 . 1 . 1 39 39 VAL CA C 13 62.125515 0 . 1 . . . . . 39 VAL CA . 51782 1 149 . 1 . 1 39 39 VAL CB C 13 32.49620225 0 . 1 . . . . . 39 VAL CB . 51782 1 150 . 1 . 1 39 39 VAL N N 15 125.0491064 0.0042619941 . 1 . . . . . 39 VAL N . 51782 1 151 . 1 . 1 40 40 LYS H H 1 8.327632184 0.001742082237 . 1 . . . . . 40 LYS H . 51782 1 152 . 1 . 1 40 40 LYS C C 13 176.1871587 0 . 1 . . . . . 40 LYS C . 51782 1 153 . 1 . 1 40 40 LYS CA C 13 55.94496008 0 . 1 . . . . . 40 LYS CA . 51782 1 154 . 1 . 1 40 40 LYS CB C 13 32.90823924 0 . 1 . . . . . 40 LYS CB . 51782 1 155 . 1 . 1 40 40 LYS N N 15 126.4729838 0.003616421533 . 1 . . . . . 40 LYS N . 51782 1 156 . 1 . 1 41 41 SER H H 1 8.266068506 0.001181854141 . 1 . . . . . 41 SER H . 51782 1 157 . 1 . 1 41 41 SER C C 13 174.3861877 0 . 1 . . . . . 41 SER C . 51782 1 158 . 1 . 1 41 41 SER CA C 13 58.08655816 0 . 1 . . . . . 41 SER CA . 51782 1 159 . 1 . 1 41 41 SER CB C 13 63.62236278 0 . 1 . . . . . 41 SER CB . 51782 1 160 . 1 . 1 41 41 SER N N 15 118.0372689 0.005830561522 . 1 . . . . . 41 SER N . 51782 1 161 . 1 . 1 42 42 GLU H H 1 8.408336846 0.00153745194 . 1 . . . . . 42 GLU H . 51782 1 162 . 1 . 1 42 42 GLU C C 13 176.1648236 0 . 1 . . . . . 42 GLU C . 51782 1 163 . 1 . 1 42 42 GLU CA C 13 56.25548433 0 . 1 . . . . . 42 GLU CA . 51782 1 164 . 1 . 1 42 42 GLU CB C 13 30.06540125 0 . 1 . . . . . 42 GLU CB . 51782 1 165 . 1 . 1 42 42 GLU N N 15 123.1974657 0.0009087910787 . 1 . . . . . 42 GLU N . 51782 1 166 . 1 . 1 43 43 ALA H H 1 8.213161051 0.0009234356388 . 1 . . . . . 43 ALA H . 51782 1 167 . 1 . 1 43 43 ALA C C 13 177.7434644 0 . 1 . . . . . 43 ALA C . 51782 1 168 . 1 . 1 43 43 ALA CA C 13 52.4454178 0 . 1 . . . . . 43 ALA CA . 51782 1 169 . 1 . 1 43 43 ALA CB C 13 18.93552753 0 . 1 . . . . . 43 ALA CB . 51782 1 170 . 1 . 1 43 43 ALA N N 15 124.9640952 0.01697879356 . 1 . . . . . 43 ALA N . 51782 1 171 . 1 . 1 44 44 SER H H 1 8.141363828 0.002594559208 . 1 . . . . . 44 SER H . 51782 1 172 . 1 . 1 44 44 SER C C 13 174.4357051 0 . 1 . . . . . 44 SER C . 51782 1 173 . 1 . 1 44 44 SER CA C 13 58.15155487 0 . 1 . . . . . 44 SER CA . 51782 1 174 . 1 . 1 44 44 SER CB C 13 63.60219326 0 . 1 . . . . . 44 SER CB . 51782 1 175 . 1 . 1 44 44 SER N N 15 114.851455 0.000001907 . 1 . . . . . 44 SER N . 51782 1 176 . 1 . 1 45 45 SER H H 1 8.15620505 0.000879035188 . 1 . . . . . 45 SER H . 51782 1 177 . 1 . 1 45 45 SER C C 13 173.9573018 0 . 1 . . . . . 45 SER C . 51782 1 178 . 1 . 1 45 45 SER CA C 13 58.09599175 0 . 1 . . . . . 45 SER CA . 51782 1 179 . 1 . 1 45 45 SER CB C 13 63.66583604 0 . 1 . . . . . 45 SER CB . 51782 1 180 . 1 . 1 45 45 SER N N 15 117.6281323 0 . 1 . . . . . 45 SER N . 51782 1 181 . 1 . 1 46 46 SER H H 1 8.124087985 0.001160876514 . 1 . . . . . 46 SER H . 51782 1 182 . 1 . 1 46 46 SER C C 13 171.60676 0 . 1 . . . . . 46 SER C . 51782 1 183 . 1 . 1 46 46 SER CA C 13 56.42164896 0 . 1 . . . . . 46 SER CA . 51782 1 184 . 1 . 1 46 46 SER CB C 13 63.64676094 0 . 1 . . . . . 46 SER CB . 51782 1 185 . 1 . 1 46 46 SER N N 15 118.8448829 0.002074853873 . 1 . . . . . 46 SER N . 51782 1 186 . 1 . 1 48 48 PRO C C 13 176.5147412 0 . 1 . . . . . 48 PRO C . 51782 1 187 . 1 . 1 48 48 PRO CA C 13 62.64530437 0 . 1 . . . . . 48 PRO CA . 51782 1 188 . 1 . 1 48 48 PRO CB C 13 31.92724202 0 . 1 . . . . . 48 PRO CB . 51782 1 189 . 1 . 1 49 49 VAL H H 1 8.135350807 0.001778287858 . 1 . . . . . 49 VAL H . 51782 1 190 . 1 . 1 49 49 VAL C C 13 176.1261861 0 . 1 . . . . . 49 VAL C . 51782 1 191 . 1 . 1 49 49 VAL CA C 13 62.14173704 0 . 1 . . . . . 49 VAL CA . 51782 1 192 . 1 . 1 49 49 VAL CB C 13 32.52672694 0 . 1 . . . . . 49 VAL CB . 51782 1 193 . 1 . 1 49 49 VAL N N 15 121.1540777 0.003454054076 . 1 . . . . . 49 VAL N . 51782 1 194 . 1 . 1 50 50 VAL H H 1 8.216538923 0.001778429946 . 1 . . . . . 50 VAL H . 51782 1 195 . 1 . 1 50 50 VAL C C 13 176.1400631 0 . 1 . . . . . 50 VAL C . 51782 1 196 . 1 . 1 50 50 VAL CA C 13 61.9346588 0 . 1 . . . . . 50 VAL CA . 51782 1 197 . 1 . 1 50 50 VAL CB C 13 32.59866513 0 . 1 . . . . . 50 VAL CB . 51782 1 198 . 1 . 1 50 50 VAL N N 15 125.3353596 0.005861221211 . 1 . . . . . 50 VAL N . 51782 1 199 . 1 . 1 51 51 THR H H 1 8.198838259 0.002466920774 . 1 . . . . . 51 THR H . 51782 1 200 . 1 . 1 51 51 THR C C 13 174.3211873 0 . 1 . . . . . 51 THR C . 51782 1 201 . 1 . 1 51 51 THR CA C 13 61.33517388 0 . 1 . . . . . 51 THR CA . 51782 1 202 . 1 . 1 51 51 THR CB C 13 69.70398335 0 . 1 . . . . . 51 THR CB . 51782 1 203 . 1 . 1 51 51 THR N N 15 118.8224371 0.003740485983 . 1 . . . . . 51 THR N . 51782 1 204 . 1 . 1 52 52 SER H H 1 8.249775685 0.002282780632 . 1 . . . . . 52 SER H . 51782 1 205 . 1 . 1 52 52 SER C C 13 174.4730483 0 . 1 . . . . . 52 SER C . 51782 1 206 . 1 . 1 52 52 SER CA C 13 58.09811339 0 . 1 . . . . . 52 SER CA . 51782 1 207 . 1 . 1 52 52 SER CB C 13 63.73396043 0 . 1 . . . . . 52 SER CB . 51782 1 208 . 1 . 1 52 52 SER N N 15 118.0716465 0.004516530278 . 1 . . . . . 52 SER N . 51782 1 209 . 1 . 1 53 53 SER H H 1 8.295140511 0.0009304065338 . 1 . . . . . 53 SER H . 51782 1 210 . 1 . 1 53 53 SER CA C 13 58.25379977 0 . 1 . . . . . 53 SER CA . 51782 1 211 . 1 . 1 53 53 SER CB C 13 63.6405486 0 . 1 . . . . . 53 SER CB . 51782 1 212 . 1 . 1 53 53 SER N N 15 117.8362685 0.005348598551 . 1 . . . . . 53 SER N . 51782 1 213 . 1 . 1 55 55 HIS C C 13 175.0217105 0 . 1 . . . . . 55 HIS C . 51782 1 214 . 1 . 1 55 55 HIS CA C 13 55.86161693 0 . 1 . . . . . 55 HIS CA . 51782 1 215 . 1 . 1 55 55 HIS CB C 13 30.06802817 0 . 1 . . . . . 55 HIS CB . 51782 1 216 . 1 . 1 56 56 SER H H 1 8.053820907 0.00238495196 . 1 . . . . . 56 SER H . 51782 1 217 . 1 . 1 56 56 SER C C 13 174.0373725 0 . 1 . . . . . 56 SER C . 51782 1 218 . 1 . 1 56 56 SER CA C 13 58.23321854 0 . 1 . . . . . 56 SER CA . 51782 1 219 . 1 . 1 56 56 SER CB C 13 63.50445186 0 . 1 . . . . . 56 SER CB . 51782 1 220 . 1 . 1 56 56 SER N N 15 116.7024923 0.005488090192 . 1 . . . . . 56 SER N . 51782 1 221 . 1 . 1 57 57 ARG H H 1 8.233207396 0.0007701745945 . 1 . . . . . 57 ARG H . 51782 1 222 . 1 . 1 57 57 ARG C C 13 175.4215978 0 . 1 . . . . . 57 ARG C . 51782 1 223 . 1 . 1 57 57 ARG CA C 13 55.55923828 0 . 1 . . . . . 57 ARG CA . 51782 1 224 . 1 . 1 57 57 ARG CB C 13 30.73799134 0 . 1 . . . . . 57 ARG CB . 51782 1 225 . 1 . 1 57 57 ARG N N 15 122.9635179 0.0115842343 . 1 . . . . . 57 ARG N . 51782 1 226 . 1 . 1 58 58 ALA H H 1 8.194251634 0.001983260936 . 1 . . . . . 58 ALA H . 51782 1 227 . 1 . 1 58 58 ALA C C 13 175.2370344 0 . 1 . . . . . 58 ALA C . 51782 1 228 . 1 . 1 58 58 ALA CA C 13 50.31380239 0 . 1 . . . . . 58 ALA CA . 51782 1 229 . 1 . 1 58 58 ALA CB C 13 17.80182455 0 . 1 . . . . . 58 ALA CB . 51782 1 230 . 1 . 1 58 58 ALA N N 15 126.8929972 0.001848434873 . 1 . . . . . 58 ALA N . 51782 1 231 . 1 . 1 59 59 PRO C C 13 176.5186251 0 . 1 . . . . . 59 PRO C . 51782 1 232 . 1 . 1 59 59 PRO CA C 13 62.81666051 0 . 1 . . . . . 59 PRO CA . 51782 1 233 . 1 . 1 59 59 PRO CB C 13 31.87583731 0 . 1 . . . . . 59 PRO CB . 51782 1 234 . 1 . 1 60 60 ALA H H 1 8.26469942 0.002061499394 . 1 . . . . . 60 ALA H . 51782 1 235 . 1 . 1 60 60 ALA C C 13 177.5509074 0 . 1 . . . . . 60 ALA C . 51782 1 236 . 1 . 1 60 60 ALA CA C 13 52.34635243 0 . 1 . . . . . 60 ALA CA . 51782 1 237 . 1 . 1 60 60 ALA CB C 13 18.9680819 0 . 1 . . . . . 60 ALA CB . 51782 1 238 . 1 . 1 60 60 ALA N N 15 124.0680203 0.002008389203 . 1 . . . . . 60 ALA N . 51782 1 239 . 1 . 1 61 61 GLN H H 1 8.233545703 0.001229375754 . 1 . . . . . 61 GLN H . 51782 1 240 . 1 . 1 61 61 GLN C C 13 175.5366981 0 . 1 . . . . . 61 GLN C . 51782 1 241 . 1 . 1 61 61 GLN CA C 13 55.23538548 0 . 1 . . . . . 61 GLN CA . 51782 1 242 . 1 . 1 61 61 GLN CB C 13 29.51906422 0 . 1 . . . . . 61 GLN CB . 51782 1 243 . 1 . 1 61 61 GLN N N 15 119.5080869 0.0008939372918 . 1 . . . . . 61 GLN N . 51782 1 244 . 1 . 1 62 62 ALA H H 1 8.283115786 0.0008880209879 . 1 . . . . . 62 ALA H . 51782 1 245 . 1 . 1 62 62 ALA C C 13 178.1174037 0 . 1 . . . . . 62 ALA C . 51782 1 246 . 1 . 1 62 62 ALA CA C 13 52.69420603 0 . 1 . . . . . 62 ALA CA . 51782 1 247 . 1 . 1 62 62 ALA CB C 13 18.97751209 0 . 1 . . . . . 62 ALA CB . 51782 1 248 . 1 . 1 62 62 ALA N N 15 125.4900435 0.0007247146765 . 1 . . . . . 62 ALA N . 51782 1 249 . 1 . 1 63 63 GLY H H 1 8.266978054 0.0007390251913 . 1 . . . . . 63 GLY H . 51782 1 250 . 1 . 1 63 63 GLY C C 13 173.5861989 0 . 1 . . . . . 63 GLY C . 51782 1 251 . 1 . 1 63 63 GLY CA C 13 44.9954197 0 . 1 . . . . . 63 GLY CA . 51782 1 252 . 1 . 1 63 63 GLY N N 15 108.0769009 0.0000013487 . 1 . . . . . 63 GLY N . 51782 1 253 . 1 . 1 64 64 ASP H H 1 7.999715724 0.0003092496914 . 1 . . . . . 64 ASP H . 51782 1 254 . 1 . 1 64 64 ASP C C 13 176.4041617 0 . 1 . . . . . 64 ASP C . 51782 1 255 . 1 . 1 64 64 ASP CA C 13 53.98014142 0 . 1 . . . . . 64 ASP CA . 51782 1 256 . 1 . 1 64 64 ASP CB C 13 41.00507677 0 . 1 . . . . . 64 ASP CB . 51782 1 257 . 1 . 1 64 64 ASP N N 15 120.2142743 0.03114342149 . 1 . . . . . 64 ASP N . 51782 1 258 . 1 . 1 65 65 LEU H H 1 8.109495763 0.003801538963 . 1 . . . . . 65 LEU H . 51782 1 259 . 1 . 1 65 65 LEU C C 13 177.5981783 0 . 1 . . . . . 65 LEU C . 51782 1 260 . 1 . 1 65 65 LEU CA C 13 55.37385449 0 . 1 . . . . . 65 LEU CA . 51782 1 261 . 1 . 1 65 65 LEU CB C 13 41.619369 0 . 1 . . . . . 65 LEU CB . 51782 1 262 . 1 . 1 65 65 LEU N N 15 122.9682613 0.006155342067 . 1 . . . . . 65 LEU N . 51782 1 263 . 1 . 1 66 66 ARG H H 1 8.115475416 0.006160678177 . 1 . . . . . 66 ARG H . 51782 1 264 . 1 . 1 66 66 ARG CA C 13 56.52006161 0 . 1 . . . . . 66 ARG CA . 51782 1 265 . 1 . 1 66 66 ARG CB C 13 30.46742076 0 . 1 . . . . . 66 ARG CB . 51782 1 266 . 1 . 1 66 66 ARG N N 15 120.4865324 0.005297674648 . 1 . . . . . 66 ARG N . 51782 1 267 . 1 . 1 67 67 ASP H H 1 8.072658115 0.0008376359722 . 1 . . . . . 67 ASP H . 51782 1 268 . 1 . 1 67 67 ASP C C 13 176.1109927 0 . 1 . . . . . 67 ASP C . 51782 1 269 . 1 . 1 67 67 ASP CA C 13 54.41281102 0 . 1 . . . . . 67 ASP CA . 51782 1 270 . 1 . 1 67 67 ASP CB C 13 40.61985173 0 . 1 . . . . . 67 ASP CB . 51782 1 271 . 1 . 1 67 67 ASP N N 15 119.7781439 0.006701087846 . 1 . . . . . 67 ASP N . 51782 1 272 . 1 . 1 68 68 MET H H 1 7.991653709 0.0001612071062 . 1 . . . . . 68 MET H . 51782 1 273 . 1 . 1 68 68 MET C C 13 176.3247523 0 . 1 . . . . . 68 MET C . 51782 1 274 . 1 . 1 68 68 MET CA C 13 55.61263287 0 . 1 . . . . . 68 MET CA . 51782 1 275 . 1 . 1 68 68 MET CB C 13 32.40479322 0 . 1 . . . . . 68 MET CB . 51782 1 276 . 1 . 1 68 68 MET N N 15 120.1227498 0.009202619853 . 1 . . . . . 68 MET N . 51782 1 277 . 1 . 1 69 69 ILE H H 1 7.930663962 0.0009768631181 . 1 . . . . . 69 ILE H . 51782 1 278 . 1 . 1 69 69 ILE C C 13 176.4124377 0 . 1 . . . . . 69 ILE C . 51782 1 279 . 1 . 1 69 69 ILE CA C 13 61.54540675 0 . 1 . . . . . 69 ILE CA . 51782 1 280 . 1 . 1 69 69 ILE CB C 13 38.36772378 0 . 1 . . . . . 69 ILE CB . 51782 1 281 . 1 . 1 69 69 ILE N N 15 120.9216444 0.006374747066 . 1 . . . . . 69 ILE N . 51782 1 282 . 1 . 1 70 70 SER H H 1 8.127639564 0.001291152288 . 1 . . . . . 70 SER H . 51782 1 283 . 1 . 1 70 70 SER C C 13 174.3308101 0 . 1 . . . . . 70 SER C . 51782 1 284 . 1 . 1 70 70 SER CA C 13 58.43490008 0 . 1 . . . . . 70 SER CA . 51782 1 285 . 1 . 1 70 70 SER CB C 13 63.33630452 0 . 1 . . . . . 70 SER CB . 51782 1 286 . 1 . 1 70 70 SER N N 15 118.6266911 0 . 1 . . . . . 70 SER N . 51782 1 287 . 1 . 1 71 71 MET H H 1 8.019946915 0.001482032172 . 1 . . . . . 71 MET H . 51782 1 288 . 1 . 1 71 71 MET C C 13 175.2723465 0 . 1 . . . . . 71 MET C . 51782 1 289 . 1 . 1 71 71 MET CA C 13 55.5118202 0 . 1 . . . . . 71 MET CA . 51782 1 290 . 1 . 1 71 71 MET CB C 13 32.55173684 0 . 1 . . . . . 71 MET CB . 51782 1 291 . 1 . 1 71 71 MET N N 15 121.5447388 0 . 1 . . . . . 71 MET N . 51782 1 292 . 1 . 1 72 72 TYR H H 1 7.88126809 0.001048908252 . 1 . . . . . 72 TYR H . 51782 1 293 . 1 . 1 72 72 TYR C C 13 174.8511328 0 . 1 . . . . . 72 TYR C . 51782 1 294 . 1 . 1 72 72 TYR CA C 13 57.37697146 0 . 1 . . . . . 72 TYR CA . 51782 1 295 . 1 . 1 72 72 TYR CB C 13 38.58446432 0 . 1 . . . . . 72 TYR CB . 51782 1 296 . 1 . 1 72 72 TYR N N 15 120.56974 0.0000013487 . 1 . . . . . 72 TYR N . 51782 1 297 . 1 . 1 73 73 LEU H H 1 7.894478188 0.001346309282 . 1 . . . . . 73 LEU H . 51782 1 298 . 1 . 1 73 73 LEU C C 13 174.3390692 0 . 1 . . . . . 73 LEU C . 51782 1 299 . 1 . 1 73 73 LEU CA C 13 52.34625606 0 . 1 . . . . . 73 LEU CA . 51782 1 300 . 1 . 1 73 73 LEU CB C 13 41.70985292 0 . 1 . . . . . 73 LEU CB . 51782 1 301 . 1 . 1 73 73 LEU N N 15 125.9004389 0.001411040998 . 1 . . . . . 73 LEU N . 51782 1 302 . 1 . 1 74 74 PRO C C 13 177.4383519 0 . 1 . . . . . 74 PRO C . 51782 1 303 . 1 . 1 74 74 PRO CA C 13 63.23019858 0 . 1 . . . . . 74 PRO CA . 51782 1 304 . 1 . 1 74 74 PRO CB C 13 31.6946433 0 . 1 . . . . . 74 PRO CB . 51782 1 305 . 1 . 1 75 75 GLY H H 1 8.37291801 0.00126804172 . 1 . . . . . 75 GLY H . 51782 1 306 . 1 . 1 75 75 GLY C C 13 173.7298482 0 . 1 . . . . . 75 GLY C . 51782 1 307 . 1 . 1 75 75 GLY CA C 13 44.92189521 0 . 1 . . . . . 75 GLY CA . 51782 1 308 . 1 . 1 75 75 GLY N N 15 110.1014559 0.007264139334 . 1 . . . . . 75 GLY N . 51782 1 309 . 1 . 1 76 76 ALA H H 1 7.878796355 0.0008584499488 . 1 . . . . . 76 ALA H . 51782 1 310 . 1 . 1 76 76 ALA C C 13 177.4211829 0 . 1 . . . . . 76 ALA C . 51782 1 311 . 1 . 1 76 76 ALA CA C 13 52.05933767 0 . 1 . . . . . 76 ALA CA . 51782 1 312 . 1 . 1 76 76 ALA CB C 13 19.33847332 0 . 1 . . . . . 76 ALA CB . 51782 1 313 . 1 . 1 76 76 ALA N N 15 123.3239108 0.008985970424 . 1 . . . . . 76 ALA N . 51782 1 314 . 1 . 1 77 77 GLU H H 1 8.343522685 0.001035352102 . 1 . . . . . 77 GLU H . 51782 1 315 . 1 . 1 77 77 GLU C C 13 176.0164712 0 . 1 . . . . . 77 GLU C . 51782 1 316 . 1 . 1 77 77 GLU CA C 13 56.2829114 0 . 1 . . . . . 77 GLU CA . 51782 1 317 . 1 . 1 77 77 GLU CB C 13 29.83877106 0 . 1 . . . . . 77 GLU CB . 51782 1 318 . 1 . 1 77 77 GLU N N 15 120.2094785 0.0000659209 . 1 . . . . . 77 GLU N . 51782 1 319 . 1 . 1 78 78 VAL H H 1 8.045408242 0.001513989732 . 1 . . . . . 78 VAL H . 51782 1 320 . 1 . 1 78 78 VAL C C 13 174.1441554 0 . 1 . . . . . 78 VAL C . 51782 1 321 . 1 . 1 78 78 VAL CA C 13 59.41934138 0 . 1 . . . . . 78 VAL CA . 51782 1 322 . 1 . 1 78 78 VAL CB C 13 32.44250225 0 . 1 . . . . . 78 VAL CB . 51782 1 323 . 1 . 1 78 78 VAL N N 15 123.3042035 0.01006548635 . 1 . . . . . 78 VAL N . 51782 1 324 . 1 . 1 79 79 PRO C C 13 176.3239191 0 . 1 . . . . . 79 PRO C . 51782 1 325 . 1 . 1 79 79 PRO CA C 13 62.68805183 0 . 1 . . . . . 79 PRO CA . 51782 1 326 . 1 . 1 79 79 PRO CB C 13 31.86044449 0 . 1 . . . . . 79 PRO CB . 51782 1 327 . 1 . 1 80 80 GLU H H 1 8.273871048 0.002270465455 . 1 . . . . . 80 GLU H . 51782 1 328 . 1 . 1 80 80 GLU C C 13 174.5100083 0 . 1 . . . . . 80 GLU C . 51782 1 329 . 1 . 1 80 80 GLU CA C 13 54.14003005 0 . 1 . . . . . 80 GLU CA . 51782 1 330 . 1 . 1 80 80 GLU CB C 13 29.44022146 0 . 1 . . . . . 80 GLU CB . 51782 1 331 . 1 . 1 80 80 GLU N N 15 122.423483 0.005714591893 . 1 . . . . . 80 GLU N . 51782 1 332 . 1 . 1 81 81 PRO C C 13 176.3270967 0 . 1 . . . . . 81 PRO C . 51782 1 333 . 1 . 1 81 81 PRO CA C 13 62.89371943 0 . 1 . . . . . 81 PRO CA . 51782 1 334 . 1 . 1 81 81 PRO CB C 13 31.8779485 0 . 1 . . . . . 81 PRO CB . 51782 1 335 . 1 . 1 82 82 ALA H H 1 8.215887632 0.001773624502 . 1 . . . . . 82 ALA H . 51782 1 336 . 1 . 1 82 82 ALA C C 13 176.9834872 0 . 1 . . . . . 82 ALA C . 51782 1 337 . 1 . 1 82 82 ALA CA C 13 51.86253739 0 . 1 . . . . . 82 ALA CA . 51782 1 338 . 1 . 1 82 82 ALA CB C 13 18.93771099 0 . 1 . . . . . 82 ALA CB . 51782 1 339 . 1 . 1 82 82 ALA N N 15 123.88454 0.001587987729 . 1 . . . . . 82 ALA N . 51782 1 340 . 1 . 1 83 83 ALA H H 1 8.093483882 0.0006688013211 . 1 . . . . . 83 ALA H . 51782 1 341 . 1 . 1 83 83 ALA C C 13 175.4782307 0 . 1 . . . . . 83 ALA C . 51782 1 342 . 1 . 1 83 83 ALA CA C 13 50.39171312 0 . 1 . . . . . 83 ALA CA . 51782 1 343 . 1 . 1 83 83 ALA CB C 13 17.9252604 0 . 1 . . . . . 83 ALA CB . 51782 1 344 . 1 . 1 83 83 ALA N N 15 124.5344879 0.001704408382 . 1 . . . . . 83 ALA N . 51782 1 345 . 1 . 1 84 84 PRO C C 13 176.9043491 0 . 1 . . . . . 84 PRO C . 51782 1 346 . 1 . 1 84 84 PRO CA C 13 63.10037682 0 . 1 . . . . . 84 PRO CA . 51782 1 347 . 1 . 1 84 84 PRO CB C 13 31.78468088 0 . 1 . . . . . 84 PRO CB . 51782 1 348 . 1 . 1 85 85 SER H H 1 8.208518729 0.0013524027 . 1 . . . . . 85 SER H . 51782 1 349 . 1 . 1 85 85 SER C C 13 174.823609 0 . 1 . . . . . 85 SER C . 51782 1 350 . 1 . 1 85 85 SER CA C 13 58.26965088 0 . 1 . . . . . 85 SER CA . 51782 1 351 . 1 . 1 85 85 SER CB C 13 63.52151703 0 . 1 . . . . . 85 SER CB . 51782 1 352 . 1 . 1 85 85 SER N N 15 115.4258459 0.009071534775 . 1 . . . . . 85 SER N . 51782 1 353 . 1 . 1 86 86 ARG H H 1 8.241550551 0.004245164372 . 1 . . . . . 86 ARG H . 51782 1 354 . 1 . 1 86 86 ARG C C 13 176.2671847 0 . 1 . . . . . 86 ARG C . 51782 1 355 . 1 . 1 86 86 ARG CA C 13 56.14713566 0 . 1 . . . . . 86 ARG CA . 51782 1 356 . 1 . 1 86 86 ARG CB C 13 30.22159067 0 . 1 . . . . . 86 ARG CB . 51782 1 357 . 1 . 1 86 86 ARG N N 15 122.8540549 0.002434147908 . 1 . . . . . 86 ARG N . 51782 1 358 . 1 . 1 87 87 LEU H H 1 7.91494284 0.0005099972852 . 1 . . . . . 87 LEU H . 51782 1 359 . 1 . 1 87 87 LEU C C 13 177.0636402 0 . 1 . . . . . 87 LEU C . 51782 1 360 . 1 . 1 87 87 LEU CA C 13 55.41795882 0 . 1 . . . . . 87 LEU CA . 51782 1 361 . 1 . 1 87 87 LEU CB C 13 42.02715178 0 . 1 . . . . . 87 LEU CB . 51782 1 362 . 1 . 1 87 87 LEU N N 15 121.826033 0.001814306173 . 1 . . . . . 87 LEU N . 51782 1 363 . 1 . 1 88 88 HIS H H 1 8.098163418 0.002646291155 . 1 . . . . . 88 HIS H . 51782 1 364 . 1 . 1 88 88 HIS C C 13 175.2616595 0 . 1 . . . . . 88 HIS C . 51782 1 365 . 1 . 1 88 88 HIS CA C 13 56.11675329 0 . 1 . . . . . 88 HIS CA . 51782 1 366 . 1 . 1 88 88 HIS CB C 13 29.94814935 0 . 1 . . . . . 88 HIS CB . 51782 1 367 . 1 . 1 88 88 HIS N N 15 119.2515155 0.01264820535 . 1 . . . . . 88 HIS N . 51782 1 368 . 1 . 1 89 89 MET H H 1 8.027483046 0.003042685292 . 1 . . . . . 89 MET H . 51782 1 369 . 1 . 1 89 89 MET C C 13 176.1323385 0 . 1 . . . . . 89 MET C . 51782 1 370 . 1 . 1 89 89 MET CA C 13 55.48616715 0 . 1 . . . . . 89 MET CA . 51782 1 371 . 1 . 1 89 89 MET CB C 13 32.51134934 0 . 1 . . . . . 89 MET CB . 51782 1 372 . 1 . 1 89 89 MET N N 15 121.0965999 0 . 1 . . . . . 89 MET N . 51782 1 373 . 1 . 1 90 90 SER H H 1 8.188074224 0.002147038044 . 1 . . . . . 90 SER H . 51782 1 374 . 1 . 1 90 90 SER C C 13 174.4551679 0 . 1 . . . . . 90 SER C . 51782 1 375 . 1 . 1 90 90 SER CA C 13 58.61617008 0 . 1 . . . . . 90 SER CA . 51782 1 376 . 1 . 1 90 90 SER CB C 13 63.46022224 0 . 1 . . . . . 90 SER CB . 51782 1 377 . 1 . 1 90 90 SER N N 15 116.50849 0.002293213756 . 1 . . . . . 90 SER N . 51782 1 378 . 1 . 1 91 91 GLN H H 1 8.220054834 0.001969130319 . 1 . . . . . 91 GLN H . 51782 1 379 . 1 . 1 91 91 GLN C C 13 175.4435006 0 . 1 . . . . . 91 GLN C . 51782 1 380 . 1 . 1 91 91 GLN CA C 13 55.85784724 0 . 1 . . . . . 91 GLN CA . 51782 1 381 . 1 . 1 91 91 GLN CB C 13 29.08325089 0 . 1 . . . . . 91 GLN CB . 51782 1 382 . 1 . 1 91 91 GLN N N 15 121.5102701 0.00007792 . 1 . . . . . 91 GLN N . 51782 1 383 . 1 . 1 92 92 HIS H H 1 8.057601634 0.001829607185 . 1 . . . . . 92 HIS H . 51782 1 384 . 1 . 1 92 92 HIS C C 13 174.5919671 0 . 1 . . . . . 92 HIS C . 51782 1 385 . 1 . 1 92 92 HIS CA C 13 55.78784476 0 . 1 . . . . . 92 HIS CA . 51782 1 386 . 1 . 1 92 92 HIS CB C 13 30.19508989 0 . 1 . . . . . 92 HIS CB . 51782 1 387 . 1 . 1 92 92 HIS N N 15 119.6178617 0.006092237842 . 1 . . . . . 92 HIS N . 51782 1 388 . 1 . 1 93 93 TYR H H 1 7.911755743 0.002364398042 . 1 . . . . . 93 TYR H . 51782 1 389 . 1 . 1 93 93 TYR C C 13 175.229261 0 . 1 . . . . . 93 TYR C . 51782 1 390 . 1 . 1 93 93 TYR CA C 13 57.81308876 0 . 1 . . . . . 93 TYR CA . 51782 1 391 . 1 . 1 93 93 TYR CB C 13 38.6296323 0 . 1 . . . . . 93 TYR CB . 51782 1 392 . 1 . 1 93 93 TYR N N 15 121.47916 0.0000013487 . 1 . . . . . 93 TYR N . 51782 1 393 . 1 . 1 94 94 GLN H H 1 8.102507293 0.001344870599 . 1 . . . . . 94 GLN H . 51782 1 394 . 1 . 1 94 94 GLN C C 13 175.1521686 0 . 1 . . . . . 94 GLN C . 51782 1 395 . 1 . 1 94 94 GLN CA C 13 55.34280703 0 . 1 . . . . . 94 GLN CA . 51782 1 396 . 1 . 1 94 94 GLN CB C 13 29.44229252 0 . 1 . . . . . 94 GLN CB . 51782 1 397 . 1 . 1 94 94 GLN N N 15 122.6307947 0.005550499715 . 1 . . . . . 94 GLN N . 51782 1 398 . 1 . 1 95 95 SER H H 1 8.133976713 0.001745089163 . 1 . . . . . 95 SER H . 51782 1 399 . 1 . 1 95 95 SER C C 13 174.3114493 0 . 1 . . . . . 95 SER C . 51782 1 400 . 1 . 1 95 95 SER CA C 13 58.13661346 0 . 1 . . . . . 95 SER CA . 51782 1 401 . 1 . 1 95 95 SER CB C 13 63.76288354 0 . 1 . . . . . 95 SER CB . 51782 1 402 . 1 . 1 95 95 SER N N 15 117.266232 0.008310391647 . 1 . . . . . 95 SER N . 51782 1 403 . 1 . 1 96 96 GLY H H 1 8.064684451 0.0008784122771 . 1 . . . . . 96 GLY H . 51782 1 404 . 1 . 1 96 96 GLY C C 13 171.2182367 0 . 1 . . . . . 96 GLY C . 51782 1 405 . 1 . 1 96 96 GLY CA C 13 44.36177142 0 . 1 . . . . . 96 GLY CA . 51782 1 406 . 1 . 1 96 96 GLY N N 15 110.6021669 0.002790606841 . 1 . . . . . 96 GLY N . 51782 1 407 . 1 . 1 97 97 PRO C C 13 176.7916616 0 . 1 . . . . . 97 PRO C . 51782 1 408 . 1 . 1 97 97 PRO CA C 13 62.66790139 0 . 1 . . . . . 97 PRO CA . 51782 1 409 . 1 . 1 97 97 PRO CB C 13 31.91078551 0 . 1 . . . . . 97 PRO CB . 51782 1 410 . 1 . 1 98 98 VAL H H 1 8.156517976 0.001204407222 . 1 . . . . . 98 VAL H . 51782 1 411 . 1 . 1 98 98 VAL C C 13 174.5773724 0 . 1 . . . . . 98 VAL C . 51782 1 412 . 1 . 1 98 98 VAL CA C 13 59.78773131 0 . 1 . . . . . 98 VAL CA . 51782 1 413 . 1 . 1 98 98 VAL CB C 13 32.32741389 0 . 1 . . . . . 98 VAL CB . 51782 1 414 . 1 . 1 98 98 VAL N N 15 122.0696233 0.003989393047 . 1 . . . . . 98 VAL N . 51782 1 415 . 1 . 1 99 99 PRO C C 13 177.2366955 0 . 1 . . . . . 99 PRO C . 51782 1 416 . 1 . 1 99 99 PRO CA C 13 63.4315336 0 . 1 . . . . . 99 PRO CA . 51782 1 417 . 1 . 1 99 99 PRO CB C 13 31.95075837 0 . 1 . . . . . 99 PRO CB . 51782 1 418 . 1 . 1 100 100 GLY H H 1 8.381734091 0.001097840029 . 1 . . . . . 100 GLY H . 51782 1 419 . 1 . 1 100 100 GLY C C 13 174.1412761 0 . 1 . . . . . 100 GLY C . 51782 1 420 . 1 . 1 100 100 GLY CA C 13 45.05751448 0 . 1 . . . . . 100 GLY CA . 51782 1 421 . 1 . 1 100 100 GLY N N 15 109.5097797 0 . 1 . . . . . 100 GLY N . 51782 1 422 . 1 . 1 101 101 THR H H 1 7.771464614 0.001349008922 . 1 . . . . . 101 THR H . 51782 1 423 . 1 . 1 101 101 THR C C 13 174.0771685 0 . 1 . . . . . 101 THR C . 51782 1 424 . 1 . 1 101 101 THR CA C 13 61.72268888 0 . 1 . . . . . 101 THR CA . 51782 1 425 . 1 . 1 101 101 THR CB C 13 69.87087502 0 . 1 . . . . . 101 THR CB . 51782 1 426 . 1 . 1 101 101 THR N N 15 113.2782267 0.000001907 . 1 . . . . . 101 THR N . 51782 1 427 . 1 . 1 102 102 ALA H H 1 8.23567355 0.0005242354256 . 1 . . . . . 102 ALA H . 51782 1 428 . 1 . 1 102 102 ALA C C 13 177.5569297 0 . 1 . . . . . 102 ALA C . 51782 1 429 . 1 . 1 102 102 ALA CA C 13 52.17417292 0 . 1 . . . . . 102 ALA CA . 51782 1 430 . 1 . 1 102 102 ALA CB C 13 18.96381827 0 . 1 . . . . . 102 ALA CB . 51782 1 431 . 1 . 1 102 102 ALA N N 15 126.7116088 0.0008345266047 . 1 . . . . . 102 ALA N . 51782 1 432 . 1 . 1 103 103 ILE H H 1 8.03119725 0 . 1 . . . . . 103 ILE H . 51782 1 433 . 1 . 1 103 103 ILE C C 13 176.0134542 0 . 1 . . . . . 103 ILE C . 51782 1 434 . 1 . 1 103 103 ILE CA C 13 61.09878157 0 . 1 . . . . . 103 ILE CA . 51782 1 435 . 1 . 1 103 103 ILE CB C 13 38.41454832 0 . 1 . . . . . 103 ILE CB . 51782 1 436 . 1 . 1 103 103 ILE N N 15 120.276446 0.01232113262 . 1 . . . . . 103 ILE N . 51782 1 437 . 1 . 1 104 104 ASN H H 1 8.377355087 0.0003365334618 . 1 . . . . . 104 ASN H . 51782 1 438 . 1 . 1 104 104 ASN C C 13 175.4009639 0 . 1 . . . . . 104 ASN C . 51782 1 439 . 1 . 1 104 104 ASN CA C 13 53.17086056 0 . 1 . . . . . 104 ASN CA . 51782 1 440 . 1 . 1 104 104 ASN CB C 13 38.56544527 0 . 1 . . . . . 104 ASN CB . 51782 1 441 . 1 . 1 104 104 ASN N N 15 122.377094 0.002315379834 . 1 . . . . . 104 ASN N . 51782 1 442 . 1 . 1 105 105 GLY H H 1 8.19875468 0.001247927369 . 1 . . . . . 105 GLY H . 51782 1 443 . 1 . 1 105 105 GLY C C 13 173.9187375 0 . 1 . . . . . 105 GLY C . 51782 1 444 . 1 . 1 105 105 GLY CA C 13 45.15616428 0 . 1 . . . . . 105 GLY CA . 51782 1 445 . 1 . 1 105 105 GLY N N 15 109.2464937 0 . 1 . . . . . 105 GLY N . 51782 1 446 . 1 . 1 106 106 THR H H 1 7.875045113 0.00102070512 . 1 . . . . . 106 THR H . 51782 1 447 . 1 . 1 106 106 THR C C 13 174.168374 0 . 1 . . . . . 106 THR C . 51782 1 448 . 1 . 1 106 106 THR CA C 13 61.66488622 0 . 1 . . . . . 106 THR CA . 51782 1 449 . 1 . 1 106 106 THR CB C 13 69.7932692 0 . 1 . . . . . 106 THR CB . 51782 1 450 . 1 . 1 106 106 THR N N 15 113.7384626 0.004636258828 . 1 . . . . . 106 THR N . 51782 1 451 . 1 . 1 107 107 LEU H H 1 8.119519136 0.0009006887357 . 1 . . . . . 107 LEU H . 51782 1 452 . 1 . 1 107 107 LEU C C 13 174.9407915 0 . 1 . . . . . 107 LEU C . 51782 1 453 . 1 . 1 107 107 LEU CA C 13 52.86004153 0 . 1 . . . . . 107 LEU CA . 51782 1 454 . 1 . 1 107 107 LEU CB C 13 41.41496103 0 . 1 . . . . . 107 LEU CB . 51782 1 455 . 1 . 1 107 107 LEU N N 15 126.1599867 0.000002336 . 1 . . . . . 107 LEU N . 51782 1 456 . 1 . 1 108 108 PRO C C 13 176.6102067 0 . 1 . . . . . 108 PRO C . 51782 1 457 . 1 . 1 108 108 PRO CA C 13 62.68638003 0 . 1 . . . . . 108 PRO CA . 51782 1 458 . 1 . 1 108 108 PRO CB C 13 31.73116152 0 . 1 . . . . . 108 PRO CB . 51782 1 459 . 1 . 1 109 109 LEU H H 1 8.189850406 0.001976243282 . 1 . . . . . 109 LEU H . 51782 1 460 . 1 . 1 109 109 LEU C C 13 177.4306738 0 . 1 . . . . . 109 LEU C . 51782 1 461 . 1 . 1 109 109 LEU CA C 13 54.99893226 0 . 1 . . . . . 109 LEU CA . 51782 1 462 . 1 . 1 109 109 LEU CB C 13 41.98949347 0 . 1 . . . . . 109 LEU CB . 51782 1 463 . 1 . 1 109 109 LEU N N 15 122.1526163 0.007171590531 . 1 . . . . . 109 LEU N . 51782 1 464 . 1 . 1 110 110 SER H H 1 8.092716775 0.0009941450822 . 1 . . . . . 110 SER H . 51782 1 465 . 1 . 1 110 110 SER C C 13 173.7804541 0 . 1 . . . . . 110 SER C . 51782 1 466 . 1 . 1 110 110 SER CA C 13 58.03251958 0 . 1 . . . . . 110 SER CA . 51782 1 467 . 1 . 1 110 110 SER CB C 13 63.64612674 0 . 1 . . . . . 110 SER CB . 51782 1 468 . 1 . 1 110 110 SER N N 15 115.9504141 0.006204205649 . 1 . . . . . 110 SER N . 51782 1 469 . 1 . 1 111 111 HIS H H 1 8.118102282 0.001083569538 . 1 . . . . . 111 HIS H . 51782 1 470 . 1 . 1 111 111 HIS C C 13 173.6568064 0 . 1 . . . . . 111 HIS C . 51782 1 471 . 1 . 1 111 111 HIS CA C 13 55.46064669 0 . 1 . . . . . 111 HIS CA . 51782 1 472 . 1 . 1 111 111 HIS CB C 13 29.79248966 0 . 1 . . . . . 111 HIS CB . 51782 1 473 . 1 . 1 111 111 HIS N N 15 120.3178113 0.007625904716 . 1 . . . . . 111 HIS N . 51782 1 474 . 1 . 1 112 112 MET H H 1 7.932375614 0.007657799579 . 1 . . . . . 112 MET H . 51782 1 475 . 1 . 1 112 112 MET C C 13 180.8778341 0 . 1 . . . . . 112 MET C . 51782 1 476 . 1 . 1 112 112 MET CA C 13 56.89496042 0 . 1 . . . . . 112 MET CA . 51782 1 477 . 1 . 1 112 112 MET CB C 13 33.27935578 0 . 1 . . . . . 112 MET CB . 51782 1 478 . 1 . 1 112 112 MET N N 15 126.4861773 0.007133946939 . 1 . . . . . 112 MET N . 51782 1 stop_ save_