data_51780 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51780 _Entry.Title ; Nanog_aa1-85 ; _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 human Nanog N-terminal disordered domain' _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 51780 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51780 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 239 51780 '15N chemical shifts' 72 51780 '1H chemical shifts' 72 51780 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' 51780 1 . . 2023-01-18 2023-01-10 original author 'original release' 51780 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51782 'His6-AviTag-Sox2 aa234-317 C265A' 51780 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51780 _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 . . . . 51780 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID IDP 51780 1 IDR 51780 1 Pluripotency 51780 1 'Transcription Factors' 51780 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51780 _Assembly.ID 1 _Assembly.Name 'Nanog aa1-85' _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 'Nanog aa1-85' 1 $entity_1 . . yes native no no . . . 51780 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51780 _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 ; GMSVDPACPQSLPCFEASDC KESSPMPVICGPEENYPSLQ MSSAEMPHTETVSPLPSSMD LLIQDSPDSSTSPKGKQPTS AEKSVA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'One supplementary Glycine in N-terminal, remaining from Tev-motif (ENLYFQG) after cleavage by Tev-protease.' _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 86 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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' 51780 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 . GLY . 51780 1 2 . MET . 51780 1 3 . SER . 51780 1 4 . VAL . 51780 1 5 . ASP . 51780 1 6 . PRO . 51780 1 7 . ALA . 51780 1 8 . CYS . 51780 1 9 . PRO . 51780 1 10 . GLN . 51780 1 11 . SER . 51780 1 12 . LEU . 51780 1 13 . PRO . 51780 1 14 . CYS . 51780 1 15 . PHE . 51780 1 16 . GLU . 51780 1 17 . ALA . 51780 1 18 . SER . 51780 1 19 . ASP . 51780 1 20 . CYS . 51780 1 21 . LYS . 51780 1 22 . GLU . 51780 1 23 . SER . 51780 1 24 . SER . 51780 1 25 . PRO . 51780 1 26 . MET . 51780 1 27 . PRO . 51780 1 28 . VAL . 51780 1 29 . ILE . 51780 1 30 . CYS . 51780 1 31 . GLY . 51780 1 32 . PRO . 51780 1 33 . GLU . 51780 1 34 . GLU . 51780 1 35 . ASN . 51780 1 36 . TYR . 51780 1 37 . PRO . 51780 1 38 . SER . 51780 1 39 . LEU . 51780 1 40 . GLN . 51780 1 41 . MET . 51780 1 42 . SER . 51780 1 43 . SER . 51780 1 44 . ALA . 51780 1 45 . GLU . 51780 1 46 . MET . 51780 1 47 . PRO . 51780 1 48 . HIS . 51780 1 49 . THR . 51780 1 50 . GLU . 51780 1 51 . THR . 51780 1 52 . VAL . 51780 1 53 . SER . 51780 1 54 . PRO . 51780 1 55 . LEU . 51780 1 56 . PRO . 51780 1 57 . SER . 51780 1 58 . SER . 51780 1 59 . MET . 51780 1 60 . ASP . 51780 1 61 . LEU . 51780 1 62 . LEU . 51780 1 63 . ILE . 51780 1 64 . GLN . 51780 1 65 . ASP . 51780 1 66 . SER . 51780 1 67 . PRO . 51780 1 68 . ASP . 51780 1 69 . SER . 51780 1 70 . SER . 51780 1 71 . THR . 51780 1 72 . SER . 51780 1 73 . PRO . 51780 1 74 . LYS . 51780 1 75 . GLY . 51780 1 76 . LYS . 51780 1 77 . GLN . 51780 1 78 . PRO . 51780 1 79 . THR . 51780 1 80 . SER . 51780 1 81 . ALA . 51780 1 82 . GLU . 51780 1 83 . LYS . 51780 1 84 . SER . 51780 1 85 . VAL . 51780 1 86 . ALA . 51780 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 51780 1 . MET 2 2 51780 1 . SER 3 3 51780 1 . VAL 4 4 51780 1 . ASP 5 5 51780 1 . PRO 6 6 51780 1 . ALA 7 7 51780 1 . CYS 8 8 51780 1 . PRO 9 9 51780 1 . GLN 10 10 51780 1 . SER 11 11 51780 1 . LEU 12 12 51780 1 . PRO 13 13 51780 1 . CYS 14 14 51780 1 . PHE 15 15 51780 1 . GLU 16 16 51780 1 . ALA 17 17 51780 1 . SER 18 18 51780 1 . ASP 19 19 51780 1 . CYS 20 20 51780 1 . LYS 21 21 51780 1 . GLU 22 22 51780 1 . SER 23 23 51780 1 . SER 24 24 51780 1 . PRO 25 25 51780 1 . MET 26 26 51780 1 . PRO 27 27 51780 1 . VAL 28 28 51780 1 . ILE 29 29 51780 1 . CYS 30 30 51780 1 . GLY 31 31 51780 1 . PRO 32 32 51780 1 . GLU 33 33 51780 1 . GLU 34 34 51780 1 . ASN 35 35 51780 1 . TYR 36 36 51780 1 . PRO 37 37 51780 1 . SER 38 38 51780 1 . LEU 39 39 51780 1 . GLN 40 40 51780 1 . MET 41 41 51780 1 . SER 42 42 51780 1 . SER 43 43 51780 1 . ALA 44 44 51780 1 . GLU 45 45 51780 1 . MET 46 46 51780 1 . PRO 47 47 51780 1 . HIS 48 48 51780 1 . THR 49 49 51780 1 . GLU 50 50 51780 1 . THR 51 51 51780 1 . VAL 52 52 51780 1 . SER 53 53 51780 1 . PRO 54 54 51780 1 . LEU 55 55 51780 1 . PRO 56 56 51780 1 . SER 57 57 51780 1 . SER 58 58 51780 1 . MET 59 59 51780 1 . ASP 60 60 51780 1 . LEU 61 61 51780 1 . LEU 62 62 51780 1 . ILE 63 63 51780 1 . GLN 64 64 51780 1 . ASP 65 65 51780 1 . SER 66 66 51780 1 . PRO 67 67 51780 1 . ASP 68 68 51780 1 . SER 69 69 51780 1 . SER 70 70 51780 1 . THR 71 71 51780 1 . SER 72 72 51780 1 . PRO 73 73 51780 1 . LYS 74 74 51780 1 . GLY 75 75 51780 1 . LYS 76 76 51780 1 . GLN 77 77 51780 1 . PRO 78 78 51780 1 . THR 79 79 51780 1 . SER 80 80 51780 1 . ALA 81 81 51780 1 . GLU 82 82 51780 1 . LYS 83 83 51780 1 . SER 84 84 51780 1 . VAL 85 85 51780 1 . ALA 86 86 51780 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 51780 _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 . . . . . . . . . . . . . 51780 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 51780 _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 . . pet41b(+) . . . 51780 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51780 _Sample.ID 1 _Sample.Name Nanog_aa1-85 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Nanog_aa1-85 '[U-98% 13C; U-98% 15N]' . . 1 $entity_1 . . 450 . . uM 100 . . . 51780 1 2 DSS 'natural abundance' . . . . . . 0.1 . . mM . . . . 51780 1 3 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 51780 1 4 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 51780 1 5 TCEP 'natural abundance' . . . . . . 5 . . mM . . . . 51780 1 6 'cocktail protease inhibitors' 'natural abundance' . . . . . . 2 . . tablet/100mL . . . . 51780 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 51780 _Sample_condition_list.ID 1 _Sample_condition_list.Name Nanog_aa1-85 _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 51780 1 pH 6.5 . pH 51780 1 pressure 1 . atm 51780 1 temperature 283 . K 51780 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51780 _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 . 51780 1 processing . 51780 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51780 _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' . 51780 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 51780 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 700_Saclay _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51780 _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 . . . . . . . . . . . . . . . . . 51780 1 2 '2D 1H-15N HSQC' no no yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51780 1 3 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51780 1 4 '3D HN(CA)CO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51780 1 5 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51780 1 6 '3D H(NCA)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51780 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' 12.zip . 'Time-domain (raw spectral data)' . . 51780 1 2 '2D 1H-15N HSQC' 15.zip . 'Time-domain (raw spectral data)' . . 51780 1 3 '3D HNCO' 16.zip . 'Time-domain (raw spectral data)' . . 51780 1 4 '3D HN(CA)CO' 17.zip . 'Time-domain (raw spectral data)' . . 51780 1 5 '3D HNCACB' 18.zip . 'Time-domain (raw spectral data)' . . 51780 1 6 '3D H(NCA)NH' 25.zip . 'Time-domain (raw spectral data)' . . 51780 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 51780 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name Nanog_aa1-85 _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 -0.247 internal indirect . . . . . . 51780 1 H 1 DSS 'methyl protons' . . . . ppm -0.247 internal direct 1 . . . . . 51780 1 N 15 DSS 'methyl protons' . . . . ppm -0.247 internal indirect . . . . . . 51780 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 51780 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Nanog_aa1-85 _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 0.01 _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 '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' . . . 51780 1 3 '3D HNCO' . . . 51780 1 5 '3D HNCACB' . . . 51780 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 . . 51780 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 MET H H 1 8.515538015 0 . 1 . . . . . 2 MET H . 51780 1 2 . 1 . 1 2 2 MET C C 13 176.0753473 0 . 1 . . . . . 2 MET C . 51780 1 3 . 1 . 1 2 2 MET CA C 13 55.32989687 0 . 1 . . . . . 2 MET CA . 51780 1 4 . 1 . 1 2 2 MET CB C 13 32.81935015 0 . 1 . . . . . 2 MET CB . 51780 1 5 . 1 . 1 2 2 MET N N 15 119.7455887 0 . 1 . . . . . 2 MET N . 51780 1 6 . 1 . 1 3 3 SER H H 1 8.356629129 0.001705019843 . 1 . . . . . 3 SER H . 51780 1 7 . 1 . 1 3 3 SER C C 13 174.0304968 0 . 1 . . . . . 3 SER C . 51780 1 8 . 1 . 1 3 3 SER CA C 13 58.14830917 0 . 1 . . . . . 3 SER CA . 51780 1 9 . 1 . 1 3 3 SER CB C 13 63.64059981 0 . 1 . . . . . 3 SER CB . 51780 1 10 . 1 . 1 3 3 SER N N 15 118.0194578 0.0045771225 . 1 . . . . . 3 SER N . 51780 1 11 . 1 . 1 4 4 VAL H H 1 8.099504783 0.0008891091941 . 1 . . . . . 4 VAL H . 51780 1 12 . 1 . 1 4 4 VAL C C 13 175.3890619 0 . 1 . . . . . 4 VAL C . 51780 1 13 . 1 . 1 4 4 VAL CA C 13 61.6471676 0 . 1 . . . . . 4 VAL CA . 51780 1 14 . 1 . 1 4 4 VAL CB C 13 32.54041252 0 . 1 . . . . . 4 VAL CB . 51780 1 15 . 1 . 1 4 4 VAL N N 15 121.669143 0.002379979046 . 1 . . . . . 4 VAL N . 51780 1 16 . 1 . 1 5 5 ASP H H 1 8.318289431 0.001273846522 . 1 . . . . . 5 ASP H . 51780 1 17 . 1 . 1 5 5 ASP CA C 13 51.85221983 0 . 1 . . . . . 5 ASP CA . 51780 1 18 . 1 . 1 5 5 ASP CB C 13 40.83269826 0 . 1 . . . . . 5 ASP CB . 51780 1 19 . 1 . 1 5 5 ASP N N 15 126.3335374 0.001034505001 . 1 . . . . . 5 ASP N . 51780 1 20 . 1 . 1 6 6 PRO C C 13 176.5594365 0 . 1 . . . . . 6 PRO C . 51780 1 21 . 1 . 1 6 6 PRO CA C 13 63.030741 0 . 1 . . . . . 6 PRO CA . 51780 1 22 . 1 . 1 6 6 PRO CB C 13 31.78520429 0 . 1 . . . . . 6 PRO CB . 51780 1 23 . 1 . 1 7 7 ALA H H 1 8.221999172 0.001644007602 . 1 . . . . . 7 ALA H . 51780 1 24 . 1 . 1 7 7 ALA C C 13 177.4254195 0 . 1 . . . . . 7 ALA C . 51780 1 25 . 1 . 1 7 7 ALA CA C 13 52.26866244 0 . 1 . . . . . 7 ALA CA . 51780 1 26 . 1 . 1 7 7 ALA CB C 13 18.8117744 0 . 1 . . . . . 7 ALA CB . 51780 1 27 . 1 . 1 7 7 ALA N N 15 122.289351 0.007483195597 . 1 . . . . . 7 ALA N . 51780 1 28 . 1 . 1 8 8 CYS H H 1 7.916512483 0.001209600795 . 1 . . . . . 8 CYS H . 51780 1 29 . 1 . 1 8 8 CYS C C 13 172.5408762 0 . 1 . . . . . 8 CYS C . 51780 1 30 . 1 . 1 8 8 CYS CA C 13 56.31245059 0 . 1 . . . . . 8 CYS CA . 51780 1 31 . 1 . 1 8 8 CYS CB C 13 27.06684505 0 . 1 . . . . . 8 CYS CB . 51780 1 32 . 1 . 1 8 8 CYS N N 15 119.477424 0.004463071495 . 1 . . . . . 8 CYS N . 51780 1 33 . 1 . 1 9 9 PRO C C 13 176.7332221 0 . 1 . . . . . 9 PRO C . 51780 1 34 . 1 . 1 9 9 PRO CA C 13 63.35019119 0 . 1 . . . . . 9 PRO CA . 51780 1 35 . 1 . 1 9 9 PRO CB C 13 31.94786423 0 . 1 . . . . . 9 PRO CB . 51780 1 36 . 1 . 1 10 10 GLN H H 1 8.332966199 0.001510704969 . 1 . . . . . 10 GLN H . 51780 1 37 . 1 . 1 10 10 GLN C C 13 175.7427468 0 . 1 . . . . . 10 GLN C . 51780 1 38 . 1 . 1 10 10 GLN CA C 13 55.67775342 0 . 1 . . . . . 10 GLN CA . 51780 1 39 . 1 . 1 10 10 GLN CB C 13 29.21046181 0 . 1 . . . . . 10 GLN CB . 51780 1 40 . 1 . 1 10 10 GLN N N 15 120.2256304 0.0007507749193 . 1 . . . . . 10 GLN N . 51780 1 41 . 1 . 1 11 11 SER H H 1 8.167536245 0.0001998804593 . 1 . . . . . 11 SER H . 51780 1 42 . 1 . 1 11 11 SER C C 13 173.7747866 0 . 1 . . . . . 11 SER C . 51780 1 43 . 1 . 1 11 11 SER CA C 13 58.10671613 0 . 1 . . . . . 11 SER CA . 51780 1 44 . 1 . 1 11 11 SER CB C 13 63.54296601 0 . 1 . . . . . 11 SER CB . 51780 1 45 . 1 . 1 11 11 SER N N 15 117.4048799 0.0006539842051 . 1 . . . . . 11 SER N . 51780 1 46 . 1 . 1 12 12 LEU H H 1 8.126143049 0.002998404982 . 1 . . . . . 12 LEU H . 51780 1 47 . 1 . 1 12 12 LEU C C 13 175.0907081 0 . 1 . . . . . 12 LEU C . 51780 1 48 . 1 . 1 12 12 LEU CA C 13 52.77924678 0 . 1 . . . . . 12 LEU CA . 51780 1 49 . 1 . 1 12 12 LEU CB C 13 41.45579214 0 . 1 . . . . . 12 LEU CB . 51780 1 50 . 1 . 1 12 12 LEU N N 15 125.2493034 0.0005008052485 . 1 . . . . . 12 LEU N . 51780 1 51 . 1 . 1 13 13 PRO C C 13 176.299422 0 . 1 . . . . . 13 PRO C . 51780 1 52 . 1 . 1 13 13 PRO CA C 13 62.59804441 0 . 1 . . . . . 13 PRO CA . 51780 1 53 . 1 . 1 13 13 PRO CB C 13 31.71541293 0 . 1 . . . . . 13 PRO CB . 51780 1 54 . 1 . 1 14 14 CYS H H 1 8.190619276 0.003440719638 . 1 . . . . . 14 CYS H . 51780 1 55 . 1 . 1 14 14 CYS C C 13 174.0861534 0 . 1 . . . . . 14 CYS C . 51780 1 56 . 1 . 1 14 14 CYS CA C 13 57.96748397 0 . 1 . . . . . 14 CYS CA . 51780 1 57 . 1 . 1 14 14 CYS CB C 13 27.79645421 0 . 1 . . . . . 14 CYS CB . 51780 1 58 . 1 . 1 14 14 CYS N N 15 119.2127103 0.001225230642 . 1 . . . . . 14 CYS N . 51780 1 59 . 1 . 1 15 15 PHE H H 1 8.192213406 0.0003502880134 . 1 . . . . . 15 PHE H . 51780 1 60 . 1 . 1 15 15 PHE C C 13 175.2544054 0 . 1 . . . . . 15 PHE C . 51780 1 61 . 1 . 1 15 15 PHE CA C 13 57.63425778 0 . 1 . . . . . 15 PHE CA . 51780 1 62 . 1 . 1 15 15 PHE CB C 13 39.36055508 0 . 1 . . . . . 15 PHE CB . 51780 1 63 . 1 . 1 15 15 PHE N N 15 123.1644855 0.008449738395 . 1 . . . . . 15 PHE N . 51780 1 64 . 1 . 1 16 16 GLU H H 1 8.160401943 0.001528445977 . 1 . . . . . 16 GLU H . 51780 1 65 . 1 . 1 16 16 GLU C C 13 175.5758377 0 . 1 . . . . . 16 GLU C . 51780 1 66 . 1 . 1 16 16 GLU CA C 13 55.85967051 0 . 1 . . . . . 16 GLU CA . 51780 1 67 . 1 . 1 16 16 GLU CB C 13 30.28563001 0 . 1 . . . . . 16 GLU CB . 51780 1 68 . 1 . 1 16 16 GLU N N 15 123.0245848 0.00475595039 . 1 . . . . . 16 GLU N . 51780 1 69 . 1 . 1 17 17 ALA H H 1 8.214706368 0.000932452152 . 1 . . . . . 17 ALA H . 51780 1 70 . 1 . 1 17 17 ALA C C 13 177.7342363 0 . 1 . . . . . 17 ALA C . 51780 1 71 . 1 . 1 17 17 ALA CA C 13 52.52538585 0 . 1 . . . . . 17 ALA CA . 51780 1 72 . 1 . 1 17 17 ALA CB C 13 18.97299497 0 . 1 . . . . . 17 ALA CB . 51780 1 73 . 1 . 1 17 17 ALA N N 15 125.8157943 0.003084371758 . 1 . . . . . 17 ALA N . 51780 1 74 . 1 . 1 18 18 SER H H 1 8.191376625 0.0008167507878 . 1 . . . . . 18 SER H . 51780 1 75 . 1 . 1 18 18 SER C C 13 174.2148095 0 . 1 . . . . . 18 SER C . 51780 1 76 . 1 . 1 18 18 SER CA C 13 58.35444901 0 . 1 . . . . . 18 SER CA . 51780 1 77 . 1 . 1 18 18 SER CB C 13 63.55519951 0 . 1 . . . . . 18 SER CB . 51780 1 78 . 1 . 1 18 18 SER N N 15 114.9257714 0.001550919583 . 1 . . . . . 18 SER N . 51780 1 79 . 1 . 1 19 19 ASP H H 1 8.186080691 0.001276848285 . 1 . . . . . 19 ASP H . 51780 1 80 . 1 . 1 19 19 ASP C C 13 175.9063657 0 . 1 . . . . . 19 ASP C . 51780 1 81 . 1 . 1 19 19 ASP CA C 13 54.13662197 0 . 1 . . . . . 19 ASP CA . 51780 1 82 . 1 . 1 19 19 ASP CB C 13 40.75797074 0 . 1 . . . . . 19 ASP CB . 51780 1 83 . 1 . 1 19 19 ASP N N 15 122.0649954 0.0003653033255 . 1 . . . . . 19 ASP N . 51780 1 84 . 1 . 1 20 20 CYS H H 1 8.077657126 0.001175368738 . 1 . . . . . 20 CYS H . 51780 1 85 . 1 . 1 20 20 CYS C C 13 174.5767641 0 . 1 . . . . . 20 CYS C . 51780 1 86 . 1 . 1 20 20 CYS CA C 13 58.51365795 0 . 1 . . . . . 20 CYS CA . 51780 1 87 . 1 . 1 20 20 CYS CB C 13 27.48870762 0 . 1 . . . . . 20 CYS CB . 51780 1 88 . 1 . 1 20 20 CYS N N 15 119.435181 0.01230354762 . 1 . . . . . 20 CYS N . 51780 1 89 . 1 . 1 21 21 LYS H H 1 8.290876688 0.001426439699 . 1 . . . . . 21 LYS H . 51780 1 90 . 1 . 1 21 21 LYS C C 13 176.4919809 0 . 1 . . . . . 21 LYS C . 51780 1 91 . 1 . 1 21 21 LYS CA C 13 56.3453966 0 . 1 . . . . . 21 LYS CA . 51780 1 92 . 1 . 1 21 21 LYS CB C 13 32.59309316 0 . 1 . . . . . 21 LYS CB . 51780 1 93 . 1 . 1 21 21 LYS N N 15 124.0828789 0 . 1 . . . . . 21 LYS N . 51780 1 94 . 1 . 1 22 22 GLU H H 1 8.266967828 0.0007722134312 . 1 . . . . . 22 GLU H . 51780 1 95 . 1 . 1 22 22 GLU C C 13 176.2600103 0 . 1 . . . . . 22 GLU C . 51780 1 96 . 1 . 1 22 22 GLU CA C 13 56.45673519 0 . 1 . . . . . 22 GLU CA . 51780 1 97 . 1 . 1 22 22 GLU CB C 13 29.82987654 0 . 1 . . . . . 22 GLU CB . 51780 1 98 . 1 . 1 22 22 GLU N N 15 121.7085117 0.006378159141 . 1 . . . . . 22 GLU N . 51780 1 99 . 1 . 1 23 23 SER H H 1 8.214122394 0.000484890918 . 1 . . . . . 23 SER H . 51780 1 100 . 1 . 1 23 23 SER C C 13 173.9826523 0 . 1 . . . . . 23 SER C . 51780 1 101 . 1 . 1 23 23 SER N N 15 117.2614847 0.005686041889 . 1 . . . . . 23 SER N . 51780 1 102 . 1 . 1 24 24 SER H H 1 8.207349157 0.002270326395 . 1 . . . . . 24 SER H . 51780 1 103 . 1 . 1 24 24 SER C C 13 172.178858 0 . 1 . . . . . 24 SER C . 51780 1 104 . 1 . 1 24 24 SER N N 15 119.014681 0.005360852137 . 1 . . . . . 24 SER N . 51780 1 105 . 1 . 1 25 25 PRO C C 13 176.5736374 0 . 1 . . . . . 25 PRO C . 51780 1 106 . 1 . 1 25 25 PRO CA C 13 62.7509912 0 . 1 . . . . . 25 PRO CA . 51780 1 107 . 1 . 1 26 26 MET H H 1 8.289205619 0.0007423682296 . 1 . . . . . 26 MET H . 51780 1 108 . 1 . 1 26 26 MET C C 13 174.1278638 0 . 1 . . . . . 26 MET C . 51780 1 109 . 1 . 1 26 26 MET CA C 13 53.11059024 0 . 1 . . . . . 26 MET CA . 51780 1 110 . 1 . 1 26 26 MET CB C 13 31.91841862 0 . 1 . . . . . 26 MET CB . 51780 1 111 . 1 . 1 26 26 MET N N 15 122.2950241 0.004238125229 . 1 . . . . . 26 MET N . 51780 1 112 . 1 . 1 27 27 PRO C C 13 174.7843182 0 . 1 . . . . . 27 PRO C . 51780 1 113 . 1 . 1 27 27 PRO CB C 13 31.85416794 0 . 1 . . . . . 27 PRO CB . 51780 1 114 . 1 . 1 28 28 VAL H H 1 8.149746324 0.001268130756 . 1 . . . . . 28 VAL H . 51780 1 115 . 1 . 1 28 28 VAL C C 13 176.008203 0 . 1 . . . . . 28 VAL C . 51780 1 116 . 1 . 1 28 28 VAL CA C 13 62.08941184 0 . 1 . . . . . 28 VAL CA . 51780 1 117 . 1 . 1 28 28 VAL CB C 13 32.4334884 0 . 1 . . . . . 28 VAL CB . 51780 1 118 . 1 . 1 28 28 VAL N N 15 121.6666267 0.0000013487 . 1 . . . . . 28 VAL N . 51780 1 119 . 1 . 1 29 29 ILE H H 1 8.217541347 0.000464838859 . 1 . . . . . 29 ILE H . 51780 1 120 . 1 . 1 29 29 ILE C C 13 175.8349027 0 . 1 . . . . . 29 ILE C . 51780 1 121 . 1 . 1 29 29 ILE CA C 13 60.57445226 0 . 1 . . . . . 29 ILE CA . 51780 1 122 . 1 . 1 29 29 ILE CB C 13 38.22018218 0 . 1 . . . . . 29 ILE CB . 51780 1 123 . 1 . 1 29 29 ILE N N 15 126.1387879 0.00955382353 . 1 . . . . . 29 ILE N . 51780 1 124 . 1 . 1 30 30 CYS H H 1 8.388358633 0.001395438214 . 1 . . . . . 30 CYS H . 51780 1 125 . 1 . 1 30 30 CYS C C 13 174.3003805 0 . 1 . . . . . 30 CYS C . 51780 1 126 . 1 . 1 30 30 CYS CA C 13 58.33803969 0 . 1 . . . . . 30 CYS CA . 51780 1 127 . 1 . 1 30 30 CYS CB C 13 28.20473509 0 . 1 . . . . . 30 CYS CB . 51780 1 128 . 1 . 1 30 30 CYS N N 15 124.756164 0.008416673305 . 1 . . . . . 30 CYS N . 51780 1 129 . 1 . 1 31 31 GLY H H 1 8.325675634 0.0005179851591 . 1 . . . . . 31 GLY H . 51780 1 130 . 1 . 1 31 31 GLY CA C 13 44.36953017 0 . 1 . . . . . 31 GLY CA . 51780 1 131 . 1 . 1 31 31 GLY N N 15 111.8250757 0.008994069462 . 1 . . . . . 31 GLY N . 51780 1 132 . 1 . 1 32 32 PRO C C 13 177.0883325 0 . 1 . . . . . 32 PRO C . 51780 1 133 . 1 . 1 32 32 PRO CA C 13 63.12964336 0 . 1 . . . . . 32 PRO CA . 51780 1 134 . 1 . 1 32 32 PRO CB C 13 31.78952656 0 . 1 . . . . . 32 PRO CB . 51780 1 135 . 1 . 1 33 33 GLU H H 1 8.485562602 0.0008679066199 . 1 . . . . . 33 GLU H . 51780 1 136 . 1 . 1 33 33 GLU C C 13 176.4201342 0 . 1 . . . . . 33 GLU C . 51780 1 137 . 1 . 1 33 33 GLU CA C 13 56.60705788 0 . 1 . . . . . 33 GLU CA . 51780 1 138 . 1 . 1 33 33 GLU CB C 13 29.48514007 0 . 1 . . . . . 33 GLU CB . 51780 1 139 . 1 . 1 33 33 GLU N N 15 120.5461437 0.00409107897 . 1 . . . . . 33 GLU N . 51780 1 140 . 1 . 1 34 34 GLU H H 1 8.111191709 0.0002846425038 . 1 . . . . . 34 GLU H . 51780 1 141 . 1 . 1 34 34 GLU C C 13 175.5548209 0 . 1 . . . . . 34 GLU C . 51780 1 142 . 1 . 1 34 34 GLU CA C 13 56.34412678 0 . 1 . . . . . 34 GLU CA . 51780 1 143 . 1 . 1 34 34 GLU CB C 13 29.87260816 0 . 1 . . . . . 34 GLU CB . 51780 1 144 . 1 . 1 34 34 GLU N N 15 121.3346953 0.01097751676 . 1 . . . . . 34 GLU N . 51780 1 145 . 1 . 1 35 35 ASN H H 1 8.110511916 0.0008693162752 . 1 . . . . . 35 ASN H . 51780 1 146 . 1 . 1 35 35 ASN C C 13 174.1154187 0 . 1 . . . . . 35 ASN C . 51780 1 147 . 1 . 1 35 35 ASN CA C 13 52.80552652 0 . 1 . . . . . 35 ASN CA . 51780 1 148 . 1 . 1 35 35 ASN CB C 13 38.84799824 0 . 1 . . . . . 35 ASN CB . 51780 1 149 . 1 . 1 35 35 ASN N N 15 119.0952819 0 . 1 . . . . . 35 ASN N . 51780 1 150 . 1 . 1 36 36 TYR H H 1 7.967469472 0.001080051071 . 1 . . . . . 36 TYR H . 51780 1 151 . 1 . 1 36 36 TYR C C 13 173.7811596 0 . 1 . . . . . 36 TYR C . 51780 1 152 . 1 . 1 36 36 TYR CA C 13 55.96221993 0 . 1 . . . . . 36 TYR CA . 51780 1 153 . 1 . 1 36 36 TYR CB C 13 37.58297191 0 . 1 . . . . . 36 TYR CB . 51780 1 154 . 1 . 1 36 36 TYR N N 15 121.5608322 0.008782013287 . 1 . . . . . 36 TYR N . 51780 1 155 . 1 . 1 37 37 PRO C C 13 176.8100761 0 . 1 . . . . . 37 PRO C . 51780 1 156 . 1 . 1 37 37 PRO CB C 13 31.64593428 0 . 1 . . . . . 37 PRO CB . 51780 1 157 . 1 . 1 38 38 SER H H 1 8.194917993 0.002212740493 . 1 . . . . . 38 SER H . 51780 1 158 . 1 . 1 38 38 SER C C 13 174.6765331 0 . 1 . . . . . 38 SER C . 51780 1 159 . 1 . 1 38 38 SER CA C 13 58.22866687 0 . 1 . . . . . 38 SER CA . 51780 1 160 . 1 . 1 38 38 SER CB C 13 63.57875979 0 . 1 . . . . . 38 SER CB . 51780 1 161 . 1 . 1 38 38 SER N N 15 115.8304527 0.002211427005 . 1 . . . . . 38 SER N . 51780 1 162 . 1 . 1 39 39 LEU H H 1 8.144420902 0.0002532164419 . 1 . . . . . 39 LEU H . 51780 1 163 . 1 . 1 39 39 LEU C C 13 177.2094943 0 . 1 . . . . . 39 LEU C . 51780 1 164 . 1 . 1 39 39 LEU CA C 13 55.27491966 0 . 1 . . . . . 39 LEU CA . 51780 1 165 . 1 . 1 39 39 LEU CB C 13 41.88220023 0 . 1 . . . . . 39 LEU CB . 51780 1 166 . 1 . 1 39 39 LEU N N 15 124.065498 0.001287314795 . 1 . . . . . 39 LEU N . 51780 1 167 . 1 . 1 40 40 GLN H H 1 8.157359676 0.001300198163 . 1 . . . . . 40 GLN H . 51780 1 168 . 1 . 1 40 40 GLN C C 13 175.8035817 0 . 1 . . . . . 40 GLN C . 51780 1 169 . 1 . 1 40 40 GLN CA C 13 55.62517434 0 . 1 . . . . . 40 GLN CA . 51780 1 170 . 1 . 1 40 40 GLN CB C 13 28.91833028 0 . 1 . . . . . 40 GLN CB . 51780 1 171 . 1 . 1 40 40 GLN N N 15 120.8813958 0.002268337567 . 1 . . . . . 40 GLN N . 51780 1 172 . 1 . 1 41 41 MET H H 1 8.226920665 0.000238087066 . 1 . . . . . 41 MET H . 51780 1 173 . 1 . 1 41 41 MET C C 13 176.1792553 0 . 1 . . . . . 41 MET C . 51780 1 174 . 1 . 1 41 41 MET CA C 13 55.33296822 0 . 1 . . . . . 41 MET CA . 51780 1 175 . 1 . 1 41 41 MET CB C 13 32.6418925 0 . 1 . . . . . 41 MET CB . 51780 1 176 . 1 . 1 41 41 MET N N 15 121.8578211 0.003136719348 . 1 . . . . . 41 MET N . 51780 1 177 . 1 . 1 42 42 SER H H 1 8.262439848 0.001424190903 . 1 . . . . . 42 SER H . 51780 1 178 . 1 . 1 42 42 SER C C 13 174.5017366 0 . 1 . . . . . 42 SER C . 51780 1 179 . 1 . 1 42 42 SER CA C 13 58.18990295 0 . 1 . . . . . 42 SER CA . 51780 1 180 . 1 . 1 42 42 SER CB C 13 63.6361734 0 . 1 . . . . . 42 SER CB . 51780 1 181 . 1 . 1 42 42 SER N N 15 117.2191102 0.01064637944 . 1 . . . . . 42 SER N . 51780 1 182 . 1 . 1 43 43 SER H H 1 8.256469059 0.0002688470261 . 1 . . . . . 43 SER H . 51780 1 183 . 1 . 1 43 43 SER C C 13 174.2370793 0 . 1 . . . . . 43 SER C . 51780 1 184 . 1 . 1 43 43 SER CA C 13 58.15596275 0 . 1 . . . . . 43 SER CA . 51780 1 185 . 1 . 1 43 43 SER CB C 13 63.48293862 0 . 1 . . . . . 43 SER CB . 51780 1 186 . 1 . 1 43 43 SER N N 15 117.9157801 0.003329530677 . 1 . . . . . 43 SER N . 51780 1 187 . 1 . 1 44 44 ALA H H 1 8.1240257 0.0008900617571 . 1 . . . . . 44 ALA H . 51780 1 188 . 1 . 1 44 44 ALA C C 13 177.4273834 0 . 1 . . . . . 44 ALA C . 51780 1 189 . 1 . 1 44 44 ALA CA C 13 52.46260477 0 . 1 . . . . . 44 ALA CA . 51780 1 190 . 1 . 1 44 44 ALA CB C 13 18.9374874 0 . 1 . . . . . 44 ALA CB . 51780 1 191 . 1 . 1 44 44 ALA N N 15 125.4717354 0.0000013487 . 1 . . . . . 44 ALA N . 51780 1 192 . 1 . 1 45 45 GLU H H 1 8.041733293 0.0001950458885 . 1 . . . . . 45 GLU H . 51780 1 193 . 1 . 1 45 45 GLU C C 13 176.0994808 0 . 1 . . . . . 45 GLU C . 51780 1 194 . 1 . 1 45 45 GLU CA C 13 56.12756309 0 . 1 . . . . . 45 GLU CA . 51780 1 195 . 1 . 1 45 45 GLU CB C 13 30.01827797 0 . 1 . . . . . 45 GLU CB . 51780 1 196 . 1 . 1 45 45 GLU N N 15 119.4517985 0.004676651018 . 1 . . . . . 45 GLU N . 51780 1 197 . 1 . 1 46 46 MET H H 1 8.146155115 0.001355979479 . 1 . . . . . 46 MET H . 51780 1 198 . 1 . 1 46 46 MET C C 13 173.874685 0 . 1 . . . . . 46 MET C . 51780 1 199 . 1 . 1 46 46 MET CA C 13 53.14116596 0 . 1 . . . . . 46 MET CA . 51780 1 200 . 1 . 1 46 46 MET CB C 13 31.86242707 0 . 1 . . . . . 46 MET CB . 51780 1 201 . 1 . 1 46 46 MET N N 15 123.0983861 0.004060898881 . 1 . . . . . 46 MET N . 51780 1 202 . 1 . 1 47 47 PRO C C 13 176.4404287 0 . 1 . . . . . 47 PRO C . 51780 1 203 . 1 . 1 47 47 PRO CA C 13 62.81659537 0 . 1 . . . . . 47 PRO CA . 51780 1 204 . 1 . 1 47 47 PRO CB C 13 31.82875468 0 . 1 . . . . . 47 PRO CB . 51780 1 205 . 1 . 1 48 48 HIS H H 1 8.537372643 0.003159662956 . 1 . . . . . 48 HIS H . 51780 1 206 . 1 . 1 48 48 HIS C C 13 174.5513257 0 . 1 . . . . . 48 HIS C . 51780 1 207 . 1 . 1 48 48 HIS CA C 13 55.24494023 0 . 1 . . . . . 48 HIS CA . 51780 1 208 . 1 . 1 48 48 HIS CB C 13 28.93957048 0 . 1 . . . . . 48 HIS CB . 51780 1 209 . 1 . 1 48 48 HIS N N 15 119.7454468 0.0003173572502 . 1 . . . . . 48 HIS N . 51780 1 210 . 1 . 1 49 49 THR H H 1 8.082497055 0.002046297091 . 1 . . . . . 49 THR H . 51780 1 211 . 1 . 1 49 49 THR C C 13 174.0058255 0 . 1 . . . . . 49 THR C . 51780 1 212 . 1 . 1 49 49 THR CA C 13 61.51123004 0 . 1 . . . . . 49 THR CA . 51780 1 213 . 1 . 1 49 49 THR CB C 13 69.63714645 0 . 1 . . . . . 49 THR CB . 51780 1 214 . 1 . 1 49 49 THR N N 15 116.6409336 0.003264649924 . 1 . . . . . 49 THR N . 51780 1 215 . 1 . 1 50 50 GLU H H 1 8.477289168 0.00084239639 . 1 . . . . . 50 GLU H . 51780 1 216 . 1 . 1 50 50 GLU C C 13 176.2336414 0 . 1 . . . . . 50 GLU C . 51780 1 217 . 1 . 1 50 50 GLU CA C 13 56.20421174 0 . 1 . . . . . 50 GLU CA . 51780 1 218 . 1 . 1 50 50 GLU CB C 13 29.9468262 0 . 1 . . . . . 50 GLU CB . 51780 1 219 . 1 . 1 50 50 GLU N N 15 123.6992972 0 . 1 . . . . . 50 GLU N . 51780 1 220 . 1 . 1 51 51 THR H H 1 8.215117267 0.002341769494 . 1 . . . . . 51 THR H . 51780 1 221 . 1 . 1 51 51 THR C C 13 174.1177819 0 . 1 . . . . . 51 THR C . 51780 1 222 . 1 . 1 51 51 THR CA C 13 61.77556933 0 . 1 . . . . . 51 THR CA . 51780 1 223 . 1 . 1 51 51 THR CB C 13 69.51869633 0 . 1 . . . . . 51 THR CB . 51780 1 224 . 1 . 1 51 51 THR N N 15 117.1669868 0.008625008268 . 1 . . . . . 51 THR N . 51780 1 225 . 1 . 1 52 52 VAL H H 1 8.169027619 0.003530652167 . 1 . . . . . 52 VAL H . 51780 1 226 . 1 . 1 52 52 VAL C C 13 175.7431792 0 . 1 . . . . . 52 VAL C . 51780 1 227 . 1 . 1 52 52 VAL CA C 13 61.81128768 0 . 1 . . . . . 52 VAL CA . 51780 1 228 . 1 . 1 52 52 VAL CB C 13 32.56644455 0 . 1 . . . . . 52 VAL CB . 51780 1 229 . 1 . 1 52 52 VAL N N 15 123.9528132 0.007830556222 . 1 . . . . . 52 VAL N . 51780 1 230 . 1 . 1 53 53 SER H H 1 8.37590315 0.0009601774962 . 1 . . . . . 53 SER H . 51780 1 231 . 1 . 1 53 53 SER C C 13 172.2619611 0 . 1 . . . . . 53 SER C . 51780 1 232 . 1 . 1 53 53 SER CA C 13 56.24600689 0 . 1 . . . . . 53 SER CA . 51780 1 233 . 1 . 1 53 53 SER CB C 13 62.94852172 0 . 1 . . . . . 53 SER CB . 51780 1 234 . 1 . 1 53 53 SER N N 15 122.055866 0.0000013487 . 1 . . . . . 53 SER N . 51780 1 235 . 1 . 1 54 54 PRO C C 13 176.4642037 0 . 1 . . . . . 54 PRO C . 51780 1 236 . 1 . 1 54 54 PRO CA C 13 62.64911407 0 . 1 . . . . . 54 PRO CA . 51780 1 237 . 1 . 1 54 54 PRO CB C 13 31.7345843 0 . 1 . . . . . 54 PRO CB . 51780 1 238 . 1 . 1 55 55 LEU H H 1 8.199328548 0.001854566702 . 1 . . . . . 55 LEU H . 51780 1 239 . 1 . 1 55 55 LEU C C 13 175.3126424 0 . 1 . . . . . 55 LEU C . 51780 1 240 . 1 . 1 55 55 LEU CA C 13 53.03973785 0 . 1 . . . . . 55 LEU CA . 51780 1 241 . 1 . 1 55 55 LEU CB C 13 41.17902207 0 . 1 . . . . . 55 LEU CB . 51780 1 242 . 1 . 1 55 55 LEU N N 15 123.897362 0.06671429881 . 1 . . . . . 55 LEU N . 51780 1 243 . 1 . 1 56 56 PRO C C 13 176.8116075 0 . 1 . . . . . 56 PRO C . 51780 1 244 . 1 . 1 56 56 PRO CA C 13 62.77598811 0 . 1 . . . . . 56 PRO CA . 51780 1 245 . 1 . 1 56 56 PRO CB C 13 31.72940752 0 . 1 . . . . . 56 PRO CB . 51780 1 246 . 1 . 1 57 57 SER H H 1 8.32163924 0.0005121724292 . 1 . . . . . 57 SER H . 51780 1 247 . 1 . 1 57 57 SER CA C 13 58.1262681 0 . 1 . . . . . 57 SER CA . 51780 1 248 . 1 . 1 57 57 SER CB C 13 63.73448303 0 . 1 . . . . . 57 SER CB . 51780 1 249 . 1 . 1 57 57 SER N N 15 116.0191915 0.001638809329 . 1 . . . . . 57 SER N . 51780 1 250 . 1 . 1 58 58 SER H H 1 8.236608565 0 . 1 . . . . . 58 SER H . 51780 1 251 . 1 . 1 58 58 SER C C 13 176.3189567 0 . 1 . . . . . 58 SER C . 51780 1 252 . 1 . 1 58 58 SER N N 15 117.6333809 0 . 1 . . . . . 58 SER N . 51780 1 253 . 1 . 1 59 59 MET H H 1 8.152095306 0.000020654 . 1 . . . . . 59 MET H . 51780 1 254 . 1 . 1 59 59 MET C C 13 175.9649091 0 . 1 . . . . . 59 MET C . 51780 1 255 . 1 . 1 59 59 MET CB C 13 32.30118069 0 . 1 . . . . . 59 MET CB . 51780 1 256 . 1 . 1 59 59 MET N N 15 121.5338335 0.004403119793 . 1 . . . . . 59 MET N . 51780 1 257 . 1 . 1 60 60 ASP H H 1 8.002361746 0.002148561784 . 1 . . . . . 60 ASP H . 51780 1 258 . 1 . 1 60 60 ASP C C 13 176.0692523 0 . 1 . . . . . 60 ASP C . 51780 1 259 . 1 . 1 60 60 ASP CA C 13 54.61249213 0 . 1 . . . . . 60 ASP CA . 51780 1 260 . 1 . 1 60 60 ASP CB C 13 40.60119212 0 . 1 . . . . . 60 ASP CB . 51780 1 261 . 1 . 1 60 60 ASP N N 15 120.8962308 0.001699442815 . 1 . . . . . 60 ASP N . 51780 1 262 . 1 . 1 61 61 LEU H H 1 7.860391844 0.0008375781478 . 1 . . . . . 61 LEU H . 51780 1 263 . 1 . 1 61 61 LEU C C 13 177.0789344 0 . 1 . . . . . 61 LEU C . 51780 1 264 . 1 . 1 61 61 LEU CA C 13 55.19960023 0 . 1 . . . . . 61 LEU CA . 51780 1 265 . 1 . 1 61 61 LEU CB C 13 41.9818999 0 . 1 . . . . . 61 LEU CB . 51780 1 266 . 1 . 1 61 61 LEU N N 15 121.679412 0.004924256861 . 1 . . . . . 61 LEU N . 51780 1 267 . 1 . 1 62 62 LEU H H 1 7.952628338 0.0004210176352 . 1 . . . . . 62 LEU H . 51780 1 268 . 1 . 1 62 62 LEU C C 13 177.0668206 0 . 1 . . . . . 62 LEU C . 51780 1 269 . 1 . 1 62 62 LEU CA C 13 55.15293283 0 . 1 . . . . . 62 LEU CA . 51780 1 270 . 1 . 1 62 62 LEU CB C 13 41.69642958 0 . 1 . . . . . 62 LEU CB . 51780 1 271 . 1 . 1 62 62 LEU N N 15 122.349531 0.002009112724 . 1 . . . . . 62 LEU N . 51780 1 272 . 1 . 1 63 63 ILE H H 1 7.890605331 0.001234623842 . 1 . . . . . 63 ILE H . 51780 1 273 . 1 . 1 63 63 ILE C C 13 176.0400461 0 . 1 . . . . . 63 ILE C . 51780 1 274 . 1 . 1 63 63 ILE CA C 13 60.792179 0 . 1 . . . . . 63 ILE CA . 51780 1 275 . 1 . 1 63 63 ILE CB C 13 37.99262675 0 . 1 . . . . . 63 ILE CB . 51780 1 276 . 1 . 1 63 63 ILE N N 15 122.2763773 0.01221453027 . 1 . . . . . 63 ILE N . 51780 1 277 . 1 . 1 64 64 GLN H H 1 8.275992442 0.001645030685 . 1 . . . . . 64 GLN H . 51780 1 278 . 1 . 1 64 64 GLN C C 13 175.2791231 0 . 1 . . . . . 64 GLN C . 51780 1 279 . 1 . 1 64 64 GLN CA C 13 55.44447431 0 . 1 . . . . . 64 GLN CA . 51780 1 280 . 1 . 1 64 64 GLN CB C 13 29.39101366 0 . 1 . . . . . 64 GLN CB . 51780 1 281 . 1 . 1 64 64 GLN N N 15 124.7543371 0.001567795908 . 1 . . . . . 64 GLN N . 51780 1 282 . 1 . 1 65 65 ASP H H 1 8.242542425 0.001161240954 . 1 . . . . . 65 ASP H . 51780 1 283 . 1 . 1 65 65 ASP C C 13 175.6587293 0 . 1 . . . . . 65 ASP C . 51780 1 284 . 1 . 1 65 65 ASP CA C 13 54.16218163 0 . 1 . . . . . 65 ASP CA . 51780 1 285 . 1 . 1 65 65 ASP CB C 13 40.88585312 0 . 1 . . . . . 65 ASP CB . 51780 1 286 . 1 . 1 65 65 ASP N N 15 122.0289449 0.007317688136 . 1 . . . . . 65 ASP N . 51780 1 287 . 1 . 1 66 66 SER H H 1 8.139354145 0.003054668181 . 1 . . . . . 66 SER H . 51780 1 288 . 1 . 1 66 66 SER C C 13 172.9065846 0 . 1 . . . . . 66 SER C . 51780 1 289 . 1 . 1 66 66 SER CA C 13 56.14065076 0 . 1 . . . . . 66 SER CA . 51780 1 290 . 1 . 1 66 66 SER CB C 13 63.06529272 0 . 1 . . . . . 66 SER CB . 51780 1 291 . 1 . 1 66 66 SER N N 15 116.8545612 0.001607291809 . 1 . . . . . 66 SER N . 51780 1 292 . 1 . 1 67 67 PRO C C 13 176.5964039 0 . 1 . . . . . 67 PRO C . 51780 1 293 . 1 . 1 67 67 PRO CA C 13 63.3495476 0 . 1 . . . . . 67 PRO CA . 51780 1 294 . 1 . 1 67 67 PRO CB C 13 31.85071392 0 . 1 . . . . . 67 PRO CB . 51780 1 295 . 1 . 1 68 68 ASP H H 1 8.194886206 0.002566122268 . 1 . . . . . 68 ASP H . 51780 1 296 . 1 . 1 68 68 ASP C C 13 176.3235114 0 . 1 . . . . . 68 ASP C . 51780 1 297 . 1 . 1 68 68 ASP CA C 13 54.22714853 0 . 1 . . . . . 68 ASP CA . 51780 1 298 . 1 . 1 68 68 ASP CB C 13 40.86614877 0 . 1 . . . . . 68 ASP CB . 51780 1 299 . 1 . 1 68 68 ASP N N 15 119.6503952 0.004574612771 . 1 . . . . . 68 ASP N . 51780 1 300 . 1 . 1 69 69 SER H H 1 8.117973352 0.002209328254 . 1 . . . . . 69 SER H . 51780 1 301 . 1 . 1 69 69 SER C C 13 174.9678803 0 . 1 . . . . . 69 SER C . 51780 1 302 . 1 . 1 69 69 SER CA C 13 58.57281924 0 . 1 . . . . . 69 SER CA . 51780 1 303 . 1 . 1 69 69 SER CB C 13 63.4683704 0 . 1 . . . . . 69 SER CB . 51780 1 304 . 1 . 1 69 69 SER N N 15 116.7934388 0.004612501017 . 1 . . . . . 69 SER N . 51780 1 305 . 1 . 1 70 70 SER H H 1 8.298810771 0.0001079276694 . 1 . . . . . 70 SER H . 51780 1 306 . 1 . 1 70 70 SER C C 13 174.8358957 0 . 1 . . . . . 70 SER C . 51780 1 307 . 1 . 1 70 70 SER CA C 13 58.91512384 0 . 1 . . . . . 70 SER CA . 51780 1 308 . 1 . 1 70 70 SER CB C 13 63.61959808 0 . 1 . . . . . 70 SER CB . 51780 1 309 . 1 . 1 70 70 SER N N 15 117.8856638 0.01287901619 . 1 . . . . . 70 SER N . 51780 1 310 . 1 . 1 71 71 THR H H 1 7.888422281 0.0007525394098 . 1 . . . . . 71 THR H . 51780 1 311 . 1 . 1 71 71 THR C C 13 174.345491 0 . 1 . . . . . 71 THR C . 51780 1 312 . 1 . 1 71 71 THR CA C 13 61.59133955 0 . 1 . . . . . 71 THR CA . 51780 1 313 . 1 . 1 71 71 THR CB C 13 69.3276106 0 . 1 . . . . . 71 THR CB . 51780 1 314 . 1 . 1 71 71 THR N N 15 114.3429649 0.004534259556 . 1 . . . . . 71 THR N . 51780 1 315 . 1 . 1 72 72 SER H H 1 7.96900763 0.00132749637 . 1 . . . . . 72 SER H . 51780 1 316 . 1 . 1 72 72 SER C C 13 172.4952493 0 . 1 . . . . . 72 SER C . 51780 1 317 . 1 . 1 72 72 SER CA C 13 56.41840008 0 . 1 . . . . . 72 SER CA . 51780 1 318 . 1 . 1 72 72 SER CB C 13 62.94584046 0 . 1 . . . . . 72 SER CB . 51780 1 319 . 1 . 1 72 72 SER N N 15 119.2418961 0.001262113647 . 1 . . . . . 72 SER N . 51780 1 320 . 1 . 1 73 73 PRO C C 13 176.9968919 0 . 1 . . . . . 73 PRO C . 51780 1 321 . 1 . 1 73 73 PRO CA C 13 63.15611182 0 . 1 . . . . . 73 PRO CA . 51780 1 322 . 1 . 1 73 73 PRO CB C 13 31.51012429 0 . 1 . . . . . 73 PRO CB . 51780 1 323 . 1 . 1 74 74 LYS H H 1 8.296095861 0.0005689117437 . 1 . . . . . 74 LYS H . 51780 1 324 . 1 . 1 74 74 LYS C C 13 177.1247077 0 . 1 . . . . . 74 LYS C . 51780 1 325 . 1 . 1 74 74 LYS CA C 13 56.3099784 0 . 1 . . . . . 74 LYS CA . 51780 1 326 . 1 . 1 74 74 LYS CB C 13 32.57767285 0 . 1 . . . . . 74 LYS CB . 51780 1 327 . 1 . 1 74 74 LYS N N 15 121.4848966 0.0000834 . 1 . . . . . 74 LYS N . 51780 1 328 . 1 . 1 75 75 GLY H H 1 8.210580302 0.00103034833 . 1 . . . . . 75 GLY H . 51780 1 329 . 1 . 1 75 75 GLY C C 13 173.6493124 0 . 1 . . . . . 75 GLY C . 51780 1 330 . 1 . 1 75 75 GLY CA C 13 44.76528953 0 . 1 . . . . . 75 GLY CA . 51780 1 331 . 1 . 1 75 75 GLY N N 15 109.6208806 0.01758295355 . 1 . . . . . 75 GLY N . 51780 1 332 . 1 . 1 76 76 LYS H H 1 8.032461655 0.002042741644 . 1 . . . . . 76 LYS H . 51780 1 333 . 1 . 1 76 76 LYS C C 13 176.3992425 0 . 1 . . . . . 76 LYS C . 51780 1 334 . 1 . 1 76 76 LYS CA C 13 55.91134987 0 . 1 . . . . . 76 LYS CA . 51780 1 335 . 1 . 1 76 76 LYS CB C 13 32.80557451 0 . 1 . . . . . 76 LYS CB . 51780 1 336 . 1 . 1 76 76 LYS N N 15 120.8140974 0.005487832986 . 1 . . . . . 76 LYS N . 51780 1 337 . 1 . 1 77 77 GLN H H 1 8.379111289 0.0009317168832 . 1 . . . . . 77 GLN H . 51780 1 338 . 1 . 1 77 77 GLN C C 13 173.941113 0 . 1 . . . . . 77 GLN C . 51780 1 339 . 1 . 1 77 77 GLN CA C 13 53.48196732 0 . 1 . . . . . 77 GLN CA . 51780 1 340 . 1 . 1 77 77 GLN CB C 13 28.52013056 0 . 1 . . . . . 77 GLN CB . 51780 1 341 . 1 . 1 77 77 GLN N N 15 123.5132173 0.002313591091 . 1 . . . . . 77 GLN N . 51780 1 342 . 1 . 1 78 78 PRO C C 13 176.9248178 0 . 1 . . . . . 78 PRO C . 51780 1 343 . 1 . 1 78 78 PRO CA C 13 62.90537168 0 . 1 . . . . . 78 PRO CA . 51780 1 344 . 1 . 1 78 78 PRO CB C 13 31.89473107 0 . 1 . . . . . 78 PRO CB . 51780 1 345 . 1 . 1 79 79 THR H H 1 8.223048351 0.001354929791 . 1 . . . . . 79 THR H . 51780 1 346 . 1 . 1 79 79 THR C C 13 174.5475926 0 . 1 . . . . . 79 THR C . 51780 1 347 . 1 . 1 79 79 THR CA C 13 61.56856073 0 . 1 . . . . . 79 THR CA . 51780 1 348 . 1 . 1 79 79 THR CB C 13 69.77509462 0 . 1 . . . . . 79 THR CB . 51780 1 349 . 1 . 1 79 79 THR N N 15 114.7449144 0.005489444964 . 1 . . . . . 79 THR N . 51780 1 350 . 1 . 1 80 80 SER H H 1 8.236263621 0.001051428225 . 1 . . . . . 80 SER H . 51780 1 351 . 1 . 1 80 80 SER C C 13 174.2147927 0 . 1 . . . . . 80 SER C . 51780 1 352 . 1 . 1 80 80 SER CA C 13 58.59945028 0 . 1 . . . . . 80 SER CA . 51780 1 353 . 1 . 1 80 80 SER CB C 13 63.44598206 0 . 1 . . . . . 80 SER CB . 51780 1 354 . 1 . 1 80 80 SER N N 15 117.8306434 0.002844122881 . 1 . . . . . 80 SER N . 51780 1 355 . 1 . 1 81 81 ALA H H 1 8.232485163 0.004083669228 . 1 . . . . . 81 ALA H . 51780 1 356 . 1 . 1 81 81 ALA C C 13 177.6864347 0 . 1 . . . . . 81 ALA C . 51780 1 357 . 1 . 1 81 81 ALA CA C 13 52.52452787 0 . 1 . . . . . 81 ALA CA . 51780 1 358 . 1 . 1 81 81 ALA CB C 13 18.90332202 0 . 1 . . . . . 81 ALA CB . 51780 1 359 . 1 . 1 81 81 ALA N N 15 125.8582044 0 . 1 . . . . . 81 ALA N . 51780 1 360 . 1 . 1 82 82 GLU H H 1 8.120647763 0.001892156492 . 1 . . . . . 82 GLU H . 51780 1 361 . 1 . 1 82 82 GLU C C 13 176.3565929 0 . 1 . . . . . 82 GLU C . 51780 1 362 . 1 . 1 82 82 GLU CA C 13 56.4727427 0 . 1 . . . . . 82 GLU CA . 51780 1 363 . 1 . 1 82 82 GLU CB C 13 29.90964351 0 . 1 . . . . . 82 GLU CB . 51780 1 364 . 1 . 1 82 82 GLU N N 15 120.0280174 0.003761991703 . 1 . . . . . 82 GLU N . 51780 1 365 . 1 . 1 83 83 LYS H H 1 8.153779555 0.0008422108213 . 1 . . . . . 83 LYS H . 51780 1 366 . 1 . 1 83 83 LYS C C 13 176.311598 0 . 1 . . . . . 83 LYS C . 51780 1 367 . 1 . 1 83 83 LYS CA C 13 55.96613333 0 . 1 . . . . . 83 LYS CA . 51780 1 368 . 1 . 1 83 83 LYS CB C 13 32.72775912 0 . 1 . . . . . 83 LYS CB . 51780 1 369 . 1 . 1 83 83 LYS N N 15 122.3556631 0.004095537447 . 1 . . . . . 83 LYS N . 51780 1 370 . 1 . 1 84 84 SER H H 1 8.218985741 0.001347179081 . 1 . . . . . 84 SER H . 51780 1 371 . 1 . 1 84 84 SER C C 13 174.2173351 0 . 1 . . . . . 84 SER C . 51780 1 372 . 1 . 1 84 84 SER CA C 13 58.12092224 0 . 1 . . . . . 84 SER CA . 51780 1 373 . 1 . 1 84 84 SER CB C 13 63.57563282 0 . 1 . . . . . 84 SER CB . 51780 1 374 . 1 . 1 84 84 SER N N 15 117.7521316 0.006285335701 . 1 . . . . . 84 SER N . 51780 1 375 . 1 . 1 85 85 VAL H H 1 8.022262643 0.0009537927435 . 1 . . . . . 85 VAL H . 51780 1 376 . 1 . 1 85 85 VAL C C 13 174.8523799 0 . 1 . . . . . 85 VAL C . 51780 1 377 . 1 . 1 85 85 VAL CA C 13 61.82699354 0 . 1 . . . . . 85 VAL CA . 51780 1 378 . 1 . 1 85 85 VAL CB C 13 32.58900735 0 . 1 . . . . . 85 VAL CB . 51780 1 379 . 1 . 1 85 85 VAL N N 15 121.7082923 0.001246029418 . 1 . . . . . 85 VAL N . 51780 1 380 . 1 . 1 86 86 ALA H H 1 7.824897475 0.0004764120099 . 1 . . . . . 86 ALA H . 51780 1 381 . 1 . 1 86 86 ALA CA C 13 53.76627289 0 . 1 . . . . . 86 ALA CA . 51780 1 382 . 1 . 1 86 86 ALA CB C 13 19.80318386 0 . 1 . . . . . 86 ALA CB . 51780 1 383 . 1 . 1 86 86 ALA N N 15 132.894036 0.002894354887 . 1 . . . . . 86 ALA N . 51780 1 stop_ save_