data_51758 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51758 _Entry.Title ; Oct4_aa286-360_tev ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-01-03 _Entry.Accession_date 2023-01-03 _Entry.Last_release_date 2023-01-03 _Entry.Original_release_date 2023-01-03 _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 Oct4_aa286-360 (with tev site ENLYFQ in C-terminal)' _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 51758 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51758 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 228 51758 '15N chemical shifts' 68 51758 '1H chemical shifts' 68 51758 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 2023-01-03 update author 'add time-domain data sets' 51758 1 . . 2023-01-05 2023-01-03 original author 'original release' 51758 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51756 'human Oct4_aa1-145 (with tev site ENLYFQ in C-terminal)' 51758 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51758 _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 . . . . 51758 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID IDP 51758 1 IDR 51758 1 Pluripotency 51758 1 'Transcription factor' 51758 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51758 _Assembly.ID 1 _Assembly.Name Oct4_aa286-360-tev _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 Oct4_aa286-360-tev 1 $entity_1 . . yes native no no . . . 51758 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Pluripotency transcription factor' 51758 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51758 _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 ; GKRSSSDYAQREDFEAAGSP FSGGPVSFPLAPGPHFGTPG YGSPHFTALYSSVPFPEGEA FPPVSVTTLGSPMHSNENLY FQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 82 _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 'Pluripotency transcription factor' 51758 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 . 51758 1 2 . LYS . 51758 1 3 . ARG . 51758 1 4 . SER . 51758 1 5 . SER . 51758 1 6 . SER . 51758 1 7 . ASP . 51758 1 8 . TYR . 51758 1 9 . ALA . 51758 1 10 . GLN . 51758 1 11 . ARG . 51758 1 12 . GLU . 51758 1 13 . ASP . 51758 1 14 . PHE . 51758 1 15 . GLU . 51758 1 16 . ALA . 51758 1 17 . ALA . 51758 1 18 . GLY . 51758 1 19 . SER . 51758 1 20 . PRO . 51758 1 21 . PHE . 51758 1 22 . SER . 51758 1 23 . GLY . 51758 1 24 . GLY . 51758 1 25 . PRO . 51758 1 26 . VAL . 51758 1 27 . SER . 51758 1 28 . PHE . 51758 1 29 . PRO . 51758 1 30 . LEU . 51758 1 31 . ALA . 51758 1 32 . PRO . 51758 1 33 . GLY . 51758 1 34 . PRO . 51758 1 35 . HIS . 51758 1 36 . PHE . 51758 1 37 . GLY . 51758 1 38 . THR . 51758 1 39 . PRO . 51758 1 40 . GLY . 51758 1 41 . TYR . 51758 1 42 . GLY . 51758 1 43 . SER . 51758 1 44 . PRO . 51758 1 45 . HIS . 51758 1 46 . PHE . 51758 1 47 . THR . 51758 1 48 . ALA . 51758 1 49 . LEU . 51758 1 50 . TYR . 51758 1 51 . SER . 51758 1 52 . SER . 51758 1 53 . VAL . 51758 1 54 . PRO . 51758 1 55 . PHE . 51758 1 56 . PRO . 51758 1 57 . GLU . 51758 1 58 . GLY . 51758 1 59 . GLU . 51758 1 60 . ALA . 51758 1 61 . PHE . 51758 1 62 . PRO . 51758 1 63 . PRO . 51758 1 64 . VAL . 51758 1 65 . SER . 51758 1 66 . VAL . 51758 1 67 . THR . 51758 1 68 . THR . 51758 1 69 . LEU . 51758 1 70 . GLY . 51758 1 71 . SER . 51758 1 72 . PRO . 51758 1 73 . MET . 51758 1 74 . HIS . 51758 1 75 . SER . 51758 1 76 . ASN . 51758 1 77 . GLU . 51758 1 78 . ASN . 51758 1 79 . LEU . 51758 1 80 . TYR . 51758 1 81 . PHE . 51758 1 82 . GLN . 51758 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 51758 1 . LYS 2 2 51758 1 . ARG 3 3 51758 1 . SER 4 4 51758 1 . SER 5 5 51758 1 . SER 6 6 51758 1 . ASP 7 7 51758 1 . TYR 8 8 51758 1 . ALA 9 9 51758 1 . GLN 10 10 51758 1 . ARG 11 11 51758 1 . GLU 12 12 51758 1 . ASP 13 13 51758 1 . PHE 14 14 51758 1 . GLU 15 15 51758 1 . ALA 16 16 51758 1 . ALA 17 17 51758 1 . GLY 18 18 51758 1 . SER 19 19 51758 1 . PRO 20 20 51758 1 . PHE 21 21 51758 1 . SER 22 22 51758 1 . GLY 23 23 51758 1 . GLY 24 24 51758 1 . PRO 25 25 51758 1 . VAL 26 26 51758 1 . SER 27 27 51758 1 . PHE 28 28 51758 1 . PRO 29 29 51758 1 . LEU 30 30 51758 1 . ALA 31 31 51758 1 . PRO 32 32 51758 1 . GLY 33 33 51758 1 . PRO 34 34 51758 1 . HIS 35 35 51758 1 . PHE 36 36 51758 1 . GLY 37 37 51758 1 . THR 38 38 51758 1 . PRO 39 39 51758 1 . GLY 40 40 51758 1 . TYR 41 41 51758 1 . GLY 42 42 51758 1 . SER 43 43 51758 1 . PRO 44 44 51758 1 . HIS 45 45 51758 1 . PHE 46 46 51758 1 . THR 47 47 51758 1 . ALA 48 48 51758 1 . LEU 49 49 51758 1 . TYR 50 50 51758 1 . SER 51 51 51758 1 . SER 52 52 51758 1 . VAL 53 53 51758 1 . PRO 54 54 51758 1 . PHE 55 55 51758 1 . PRO 56 56 51758 1 . GLU 57 57 51758 1 . GLY 58 58 51758 1 . GLU 59 59 51758 1 . ALA 60 60 51758 1 . PHE 61 61 51758 1 . PRO 62 62 51758 1 . PRO 63 63 51758 1 . VAL 64 64 51758 1 . SER 65 65 51758 1 . VAL 66 66 51758 1 . THR 67 67 51758 1 . THR 68 68 51758 1 . LEU 69 69 51758 1 . GLY 70 70 51758 1 . SER 71 71 51758 1 . PRO 72 72 51758 1 . MET 73 73 51758 1 . HIS 74 74 51758 1 . SER 75 75 51758 1 . ASN 76 76 51758 1 . GLU 77 77 51758 1 . ASN 78 78 51758 1 . LEU 79 79 51758 1 . TYR 80 80 51758 1 . PHE 81 81 51758 1 . GLN 82 82 51758 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 51758 _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 . . . . . . . . . . . . . 51758 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 51758 _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)star . plasmid . . pET-41b(+) . . . 51758 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51758 _Sample.ID 1 _Sample.Name Oc4_aa286-360-tev _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 entity_1 '[U-98% 13C; U-98% 15N]' . . 1 $entity_1 . . 500 . . uM 100 . . . 51758 1 2 HEPES 'natural abundance' . . . . . . 10 . . mM . . . . 51758 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 51758 1 4 DSS 'natural abundance' . . . . . . 0.1 . . mM . . . . 51758 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 51758 _Sample_condition_list.ID 1 _Sample_condition_list.Name Oct4_aa286-360-tev _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' 0.06 . M 51758 1 pH 6.8 . pH 51758 1 pressure 1 . atm 51758 1 temperature 283 . K 51758 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51758 _Software.ID 1 _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' . 51758 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51758 _Software.ID 2 _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 . 51758 2 processing . 51758 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 51758 _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 51758 _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 no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51758 1 2 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51758 1 3 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51758 1 4 '3D HN(CA)CO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51758 1 5 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51758 1 6 '3D H(NCA)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51758 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' 113.zip . 'Time-domain (raw spectral data)' . . 51758 1 2 '2D 1H-15N HSQC' 115.zip . 'Time-domain (raw spectral data)' . . 51758 1 3 '3D HNCO' 116.zip . 'Time-domain (raw spectral data)' . . 51758 1 4 '3D HN(CA)CO' 117.zip . 'Time-domain (raw spectral data)' . . 51758 1 5 '3D HNCACB' 118.zip . 'Time-domain (raw spectral data)' . . 51758 1 6 '3D H(NCA)NH' 119.zip . 'Time-domain (raw spectral data)' . . 51758 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 51758 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name Oc4_aa286-360-tev _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 -0.25 internal indirect . . . . . . 51758 1 H 1 DSS 'methyl protons' . . . . ppm -0.25 internal direct 1.000000000 . . . . . 51758 1 N 15 DSS 'methyl protons' . . . . ppm -0.25 internal indirect . . . . . . 51758 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 51758 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Oc4_aa286-360-tev _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 0.03 _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 3 '3D HNCO' . . . 51758 1 5 '3D HNCACB' . . . 51758 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51758 1 2 $software_2 . . 51758 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 LYS C C 13 176.4989961 0 . 1 . . . . . 2 LYS C . 51758 1 2 . 1 . 1 2 2 LYS CA C 13 56.19029969 0 . 1 . . . . . 2 LYS CA . 51758 1 3 . 1 . 1 2 2 LYS CB C 13 33.0524317 0 . 1 . . . . . 2 LYS CB . 51758 1 4 . 1 . 1 3 3 ARG H H 1 8.464258394 0.00240207505 . 1 . . . . . 3 ARG H . 51758 1 5 . 1 . 1 3 3 ARG C C 13 176.1572225 0 . 1 . . . . . 3 ARG C . 51758 1 6 . 1 . 1 3 3 ARG CA C 13 55.98467852 0 . 1 . . . . . 3 ARG CA . 51758 1 7 . 1 . 1 3 3 ARG CB C 13 30.66028761 0 . 1 . . . . . 3 ARG CB . 51758 1 8 . 1 . 1 3 3 ARG N N 15 123.2709842 0.002521705692 . 1 . . . . . 3 ARG N . 51758 1 9 . 1 . 1 4 4 SER H H 1 8.405011973 0.001330737945 . 1 . . . . . 4 SER H . 51758 1 10 . 1 . 1 4 4 SER C C 13 174.6169318 0 . 1 . . . . . 4 SER C . 51758 1 11 . 1 . 1 4 4 SER CA C 13 57.91420067 0 . 1 . . . . . 4 SER CA . 51758 1 12 . 1 . 1 4 4 SER CB C 13 63.76830739 0 . 1 . . . . . 4 SER CB . 51758 1 13 . 1 . 1 4 4 SER N N 15 117.9641097 0.02287472647 . 1 . . . . . 4 SER N . 51758 1 14 . 1 . 1 5 5 SER H H 1 8.350381047 0.001205248713 . 1 . . . . . 5 SER H . 51758 1 15 . 1 . 1 5 5 SER C C 13 174.6905528 0 . 1 . . . . . 5 SER C . 51758 1 16 . 1 . 1 5 5 SER CA C 13 58.80795742 0 . 1 . . . . . 5 SER CA . 51758 1 17 . 1 . 1 5 5 SER CB C 13 63.2990851 0 . 1 . . . . . 5 SER CB . 51758 1 18 . 1 . 1 5 5 SER N N 15 117.9788743 0.005762865697 . 1 . . . . . 5 SER N . 51758 1 19 . 1 . 1 6 6 SER H H 1 8.129472818 0.001415985755 . 1 . . . . . 6 SER H . 51758 1 20 . 1 . 1 6 6 SER C C 13 174.0549256 0 . 1 . . . . . 6 SER C . 51758 1 21 . 1 . 1 6 6 SER CA C 13 58.45213613 0 . 1 . . . . . 6 SER CA . 51758 1 22 . 1 . 1 6 6 SER CB C 13 63.2990851 0 . 1 . . . . . 6 SER CB . 51758 1 23 . 1 . 1 6 6 SER N N 15 116.7741173 0.002020462068 . 1 . . . . . 6 SER N . 51758 1 24 . 1 . 1 7 7 ASP H H 1 7.927721454 0.002154703012 . 1 . . . . . 7 ASP H . 51758 1 25 . 1 . 1 7 7 ASP C C 13 175.8121229 0 . 1 . . . . . 7 ASP C . 51758 1 26 . 1 . 1 7 7 ASP CA C 13 54.43997844 0 . 1 . . . . . 7 ASP CA . 51758 1 27 . 1 . 1 7 7 ASP CB C 13 40.70434751 0 . 1 . . . . . 7 ASP CB . 51758 1 28 . 1 . 1 7 7 ASP N N 15 121.8194762 0.008187116322 . 1 . . . . . 7 ASP N . 51758 1 29 . 1 . 1 8 8 TYR H H 1 7.807872686 0.001963727361 . 1 . . . . . 8 TYR H . 51758 1 30 . 1 . 1 8 8 TYR C C 13 175.4013865 0 . 1 . . . . . 8 TYR C . 51758 1 31 . 1 . 1 8 8 TYR CA C 13 57.95671901 0 . 1 . . . . . 8 TYR CA . 51758 1 32 . 1 . 1 8 8 TYR CB C 13 38.31999412 0 . 1 . . . . . 8 TYR CB . 51758 1 33 . 1 . 1 8 8 TYR N N 15 120.1358023 0.007147430235 . 1 . . . . . 8 TYR N . 51758 1 34 . 1 . 1 9 9 ALA H H 1 7.910420353 0.001498345167 . 1 . . . . . 9 ALA H . 51758 1 35 . 1 . 1 9 9 ALA C C 13 177.1995158 0 . 1 . . . . . 9 ALA C . 51758 1 36 . 1 . 1 9 9 ALA CA C 13 52.40369725 0 . 1 . . . . . 9 ALA CA . 51758 1 37 . 1 . 1 9 9 ALA CB C 13 18.9570709 0 . 1 . . . . . 9 ALA CB . 51758 1 38 . 1 . 1 9 9 ALA N N 15 124.5835545 0.001922371827 . 1 . . . . . 9 ALA N . 51758 1 39 . 1 . 1 10 10 GLN H H 1 8.00782243 0.001581963346 . 1 . . . . . 10 GLN H . 51758 1 40 . 1 . 1 10 10 GLN C C 13 175.7558031 0 . 1 . . . . . 10 GLN C . 51758 1 41 . 1 . 1 10 10 GLN CA C 13 55.52867944 0 . 1 . . . . . 10 GLN CA . 51758 1 42 . 1 . 1 10 10 GLN CB C 13 29.06037046 0 . 1 . . . . . 10 GLN CB . 51758 1 43 . 1 . 1 10 10 GLN N N 15 118.9723398 0 . 1 . . . . . 10 GLN N . 51758 1 44 . 1 . 1 11 11 ARG H H 1 8.144076469 0.001839944417 . 1 . . . . . 11 ARG H . 51758 1 45 . 1 . 1 11 11 ARG C C 13 176.3064976 0 . 1 . . . . . 11 ARG C . 51758 1 46 . 1 . 1 11 11 ARG CA C 13 56.30953132 0 . 1 . . . . . 11 ARG CA . 51758 1 47 . 1 . 1 11 11 ARG CB C 13 30.64422856 0 . 1 . . . . . 11 ARG CB . 51758 1 48 . 1 . 1 11 11 ARG N N 15 122.3317939 0.0001077525376 . 1 . . . . . 11 ARG N . 51758 1 49 . 1 . 1 12 12 GLU H H 1 8.458223653 0.001227923705 . 1 . . . . . 12 GLU H . 51758 1 50 . 1 . 1 12 12 GLU C C 13 176.0043154 0 . 1 . . . . . 12 GLU C . 51758 1 51 . 1 . 1 12 12 GLU CA C 13 56.71816071 0 . 1 . . . . . 12 GLU CA . 51758 1 52 . 1 . 1 12 12 GLU CB C 13 29.79946934 0 . 1 . . . . . 12 GLU CB . 51758 1 53 . 1 . 1 12 12 GLU N N 15 121.616809 0.001038329308 . 1 . . . . . 12 GLU N . 51758 1 54 . 1 . 1 13 13 ASP H H 1 8.145275215 0.002436204514 . 1 . . . . . 13 ASP H . 51758 1 55 . 1 . 1 13 13 ASP C C 13 175.9790866 0 . 1 . . . . . 13 ASP C . 51758 1 56 . 1 . 1 13 13 ASP CA C 13 54.11056116 0 . 1 . . . . . 13 ASP CA . 51758 1 57 . 1 . 1 13 13 ASP CB C 13 40.54058986 0 . 1 . . . . . 13 ASP CB . 51758 1 58 . 1 . 1 13 13 ASP N N 15 120.4487192 0.01513486176 . 1 . . . . . 13 ASP N . 51758 1 59 . 1 . 1 14 14 PHE H H 1 7.84472082 0.001192994042 . 1 . . . . . 14 PHE H . 51758 1 60 . 1 . 1 14 14 PHE C C 13 175.7750287 0 . 1 . . . . . 14 PHE C . 51758 1 61 . 1 . 1 14 14 PHE CA C 13 58.04324232 0 . 1 . . . . . 14 PHE CA . 51758 1 62 . 1 . 1 14 14 PHE CB C 13 39.2033889 0 . 1 . . . . . 14 PHE CB . 51758 1 63 . 1 . 1 14 14 PHE N N 15 120.1064573 0.001157707201 . 1 . . . . . 14 PHE N . 51758 1 64 . 1 . 1 15 15 GLU H H 1 8.071853253 0.001227663538 . 1 . . . . . 15 GLU H . 51758 1 65 . 1 . 1 15 15 GLU C C 13 176.057261 0 . 1 . . . . . 15 GLU C . 51758 1 66 . 1 . 1 15 15 GLU CA C 13 56.43236668 0 . 1 . . . . . 15 GLU CA . 51758 1 67 . 1 . 1 15 15 GLU CB C 13 29.8088392 0 . 1 . . . . . 15 GLU CB . 51758 1 68 . 1 . 1 15 15 GLU N N 15 121.880743 0.00357076194 . 1 . . . . . 15 GLU N . 51758 1 69 . 1 . 1 16 16 ALA H H 1 7.975335559 0.001124789676 . 1 . . . . . 16 ALA H . 51758 1 70 . 1 . 1 16 16 ALA C C 13 177.5351834 0 . 1 . . . . . 16 ALA C . 51758 1 71 . 1 . 1 16 16 ALA CA C 13 52.49613256 0 . 1 . . . . . 16 ALA CA . 51758 1 72 . 1 . 1 16 16 ALA CB C 13 18.81909006 0 . 1 . . . . . 16 ALA CB . 51758 1 73 . 1 . 1 16 16 ALA N N 15 124.753258 0.005141897079 . 1 . . . . . 16 ALA N . 51758 1 74 . 1 . 1 17 17 ALA H H 1 8.065586574 0.00112853329 . 1 . . . . . 17 ALA H . 51758 1 75 . 1 . 1 17 17 ALA C C 13 178.1236104 0 . 1 . . . . . 17 ALA C . 51758 1 76 . 1 . 1 17 17 ALA CA C 13 52.56268609 0 . 1 . . . . . 17 ALA CA . 51758 1 77 . 1 . 1 17 17 ALA CB C 13 18.86079899 0 . 1 . . . . . 17 ALA CB . 51758 1 78 . 1 . 1 17 17 ALA N N 15 122.7315899 0.01187470262 . 1 . . . . . 17 ALA N . 51758 1 79 . 1 . 1 18 18 GLY H H 1 8.101405487 0.0006371751469 . 1 . . . . . 18 GLY H . 51758 1 80 . 1 . 1 18 18 GLY C C 13 173.6307734 0 . 1 . . . . . 18 GLY C . 51758 1 81 . 1 . 1 18 18 GLY CA C 13 44.79768555 0 . 1 . . . . . 18 GLY CA . 51758 1 82 . 1 . 1 18 18 GLY N N 15 107.7656657 0.001575895372 . 1 . . . . . 18 GLY N . 51758 1 83 . 1 . 1 19 19 SER H H 1 7.973421483 0.00176944284 . 1 . . . . . 19 SER H . 51758 1 84 . 1 . 1 19 19 SER C C 13 172.9330496 0 . 1 . . . . . 19 SER C . 51758 1 85 . 1 . 1 19 19 SER CA C 13 56.1503965 0 . 1 . . . . . 19 SER CA . 51758 1 86 . 1 . 1 19 19 SER CB C 13 63.30394225 0 . 1 . . . . . 19 SER CB . 51758 1 87 . 1 . 1 19 19 SER N N 15 116.3152905 0.0000013487 . 1 . . . . . 19 SER N . 51758 1 88 . 1 . 1 20 20 PRO C C 13 176.4466139 0 . 1 . . . . . 20 PRO C . 51758 1 89 . 1 . 1 20 20 PRO CA C 13 63.16248022 0 . 1 . . . . . 20 PRO CA . 51758 1 90 . 1 . 1 20 20 PRO CB C 13 31.5166609 0 . 1 . . . . . 20 PRO CB . 51758 1 91 . 1 . 1 21 21 PHE H H 1 8.071507536 0.0008463797771 . 1 . . . . . 21 PHE H . 51758 1 92 . 1 . 1 21 21 PHE C C 13 175.7910964 0 . 1 . . . . . 21 PHE C . 51758 1 93 . 1 . 1 21 21 PHE CA C 13 57.52084295 0 . 1 . . . . . 21 PHE CA . 51758 1 94 . 1 . 1 21 21 PHE CB C 13 39.03094247 0 . 1 . . . . . 21 PHE CB . 51758 1 95 . 1 . 1 21 21 PHE N N 15 119.7826345 0.002184253983 . 1 . . . . . 21 PHE N . 51758 1 96 . 1 . 1 22 22 SER H H 1 7.995633947 0.001606589911 . 1 . . . . . 22 SER H . 51758 1 97 . 1 . 1 22 22 SER C C 13 174.4537386 0 . 1 . . . . . 22 SER C . 51758 1 98 . 1 . 1 22 22 SER CA C 13 58.28261685 0 . 1 . . . . . 22 SER CA . 51758 1 99 . 1 . 1 22 22 SER CB C 13 63.58283778 0 . 1 . . . . . 22 SER CB . 51758 1 100 . 1 . 1 22 22 SER N N 15 117.7877173 0.006605141706 . 1 . . . . . 22 SER N . 51758 1 101 . 1 . 1 23 23 GLY H H 1 7.712767865 0.001826667423 . 1 . . . . . 23 GLY H . 51758 1 102 . 1 . 1 23 23 GLY C C 13 173.9365089 0 . 1 . . . . . 23 GLY C . 51758 1 103 . 1 . 1 23 23 GLY CA C 13 45.03331212 0 . 1 . . . . . 23 GLY CA . 51758 1 104 . 1 . 1 23 23 GLY N N 15 110.3042606 0.003816452815 . 1 . . . . . 23 GLY N . 51758 1 105 . 1 . 1 24 24 GLY H H 1 7.896838577 0.002203570025 . 1 . . . . . 24 GLY H . 51758 1 106 . 1 . 1 24 24 GLY CA C 13 44.18218175 0 . 1 . . . . . 24 GLY CA . 51758 1 107 . 1 . 1 24 24 GLY N N 15 108.698855 0.00695065805 . 1 . . . . . 24 GLY N . 51758 1 108 . 1 . 1 25 25 PRO C C 13 176.888967 0 . 1 . . . . . 25 PRO C . 51758 1 109 . 1 . 1 25 25 PRO CA C 13 62.92890977 0 . 1 . . . . . 25 PRO CA . 51758 1 110 . 1 . 1 25 25 PRO CB C 13 31.83639317 0 . 1 . . . . . 25 PRO CB . 51758 1 111 . 1 . 1 26 26 VAL H H 1 8.060984902 0.001458015117 . 1 . . . . . 26 VAL H . 51758 1 112 . 1 . 1 26 26 VAL C C 13 175.7445758 0 . 1 . . . . . 26 VAL C . 51758 1 113 . 1 . 1 26 26 VAL CA C 13 61.84619504 0 . 1 . . . . . 26 VAL CA . 51758 1 114 . 1 . 1 26 26 VAL CB C 13 32.50664515 0 . 1 . . . . . 26 VAL CB . 51758 1 115 . 1 . 1 26 26 VAL N N 15 120.0188294 0.001944667041 . 1 . . . . . 26 VAL N . 51758 1 116 . 1 . 1 27 27 SER H H 1 8.008686889 0.0006390456333 . 1 . . . . . 27 SER H . 51758 1 117 . 1 . 1 27 27 SER C C 13 173.09496 0 . 1 . . . . . 27 SER C . 51758 1 118 . 1 . 1 27 27 SER CA C 13 57.62562535 0 . 1 . . . . . 27 SER CA . 51758 1 119 . 1 . 1 27 27 SER CB C 13 63.75515186 0 . 1 . . . . . 27 SER CB . 51758 1 120 . 1 . 1 27 27 SER N N 15 119.1928092 0.00225949739 . 1 . . . . . 27 SER N . 51758 1 121 . 1 . 1 28 28 PHE H H 1 8.061281054 0.003791659816 . 1 . . . . . 28 PHE H . 51758 1 122 . 1 . 1 28 28 PHE C C 13 173.4693413 0 . 1 . . . . . 28 PHE C . 51758 1 123 . 1 . 1 28 28 PHE CA C 13 55.55498463 0 . 1 . . . . . 28 PHE CA . 51758 1 124 . 1 . 1 28 28 PHE CB C 13 38.93127368 0 . 1 . . . . . 28 PHE CB . 51758 1 125 . 1 . 1 28 28 PHE N N 15 122.685122 0.0000013487 . 1 . . . . . 28 PHE N . 51758 1 126 . 1 . 1 29 29 PRO C C 13 176.4257552 0 . 1 . . . . . 29 PRO C . 51758 1 127 . 1 . 1 29 29 PRO CA C 13 62.86691237 0 . 1 . . . . . 29 PRO CA . 51758 1 128 . 1 . 1 29 29 PRO CB C 13 31.7655788 0 . 1 . . . . . 29 PRO CB . 51758 1 129 . 1 . 1 30 30 LEU H H 1 8.120707477 0.002531034104 . 1 . . . . . 30 LEU H . 51758 1 130 . 1 . 1 30 30 LEU C C 13 176.6876242 0 . 1 . . . . . 30 LEU C . 51758 1 131 . 1 . 1 30 30 LEU CA C 13 54.55176902 0 . 1 . . . . . 30 LEU CA . 51758 1 132 . 1 . 1 30 30 LEU CB C 13 42.0760473 0 . 1 . . . . . 30 LEU CB . 51758 1 133 . 1 . 1 30 30 LEU N N 15 122.0243574 0.002434596608 . 1 . . . . . 30 LEU N . 51758 1 134 . 1 . 1 31 31 ALA H H 1 8.087712655 0.001612837143 . 1 . . . . . 31 ALA H . 51758 1 135 . 1 . 1 31 31 ALA C C 13 175.1491435 0 . 1 . . . . . 31 ALA C . 51758 1 136 . 1 . 1 31 31 ALA CA C 13 50.1896823 0 . 1 . . . . . 31 ALA CA . 51758 1 137 . 1 . 1 31 31 ALA CB C 13 18.06640788 0 . 1 . . . . . 31 ALA CB . 51758 1 138 . 1 . 1 31 31 ALA N N 15 126.1391548 0.00049883275 . 1 . . . . . 31 ALA N . 51758 1 139 . 1 . 1 32 32 PRO C C 13 176.9101375 0 . 1 . . . . . 32 PRO C . 51758 1 140 . 1 . 1 32 32 PRO CA C 13 62.97253413 0 . 1 . . . . . 32 PRO CA . 51758 1 141 . 1 . 1 32 32 PRO CB C 13 32.04684906 0 . 1 . . . . . 32 PRO CB . 51758 1 142 . 1 . 1 33 33 GLY H H 1 8.042601763 0.001830191831 . 1 . . . . . 33 GLY H . 51758 1 143 . 1 . 1 33 33 GLY CA C 13 44.25728148 0 . 1 . . . . . 33 GLY CA . 51758 1 144 . 1 . 1 33 33 GLY N N 15 108.8844753 0.005589617698 . 1 . . . . . 33 GLY N . 51758 1 145 . 1 . 1 34 34 PRO C C 13 176.5343937 0 . 1 . . . . . 34 PRO C . 51758 1 146 . 1 . 1 34 34 PRO CA C 13 62.85010346 0 . 1 . . . . . 34 PRO CA . 51758 1 147 . 1 . 1 34 34 PRO CB C 13 31.81268899 0 . 1 . . . . . 34 PRO CB . 51758 1 148 . 1 . 1 35 35 HIS H H 1 8.210146767 0.001319683018 . 1 . . . . . 35 HIS H . 51758 1 149 . 1 . 1 35 35 HIS C C 13 174.428819 0 . 1 . . . . . 35 HIS C . 51758 1 150 . 1 . 1 35 35 HIS CA C 13 55.25793193 0 . 1 . . . . . 35 HIS CA . 51758 1 151 . 1 . 1 35 35 HIS CB C 13 29.60086444 0 . 1 . . . . . 35 HIS CB . 51758 1 152 . 1 . 1 35 35 HIS N N 15 118.4725087 0 . 1 . . . . . 35 HIS N . 51758 1 153 . 1 . 1 36 36 PHE H H 1 8.014759031 0.001365646928 . 1 . . . . . 36 PHE H . 51758 1 154 . 1 . 1 36 36 PHE C C 13 175.9537664 0 . 1 . . . . . 36 PHE C . 51758 1 155 . 1 . 1 36 36 PHE CA C 13 58.2925462 0 . 1 . . . . . 36 PHE CA . 51758 1 156 . 1 . 1 36 36 PHE CB C 13 39.1934206 0 . 1 . . . . . 36 PHE CB . 51758 1 157 . 1 . 1 36 36 PHE N N 15 121.8990251 0.00415909692 . 1 . . . . . 36 PHE N . 51758 1 158 . 1 . 1 37 37 GLY H H 1 8.0221505 0.001195258253 . 1 . . . . . 37 GLY H . 51758 1 159 . 1 . 1 37 37 GLY C C 13 173.5856333 0 . 1 . . . . . 37 GLY C . 51758 1 160 . 1 . 1 37 37 GLY CA C 13 44.75040843 0 . 1 . . . . . 37 GLY CA . 51758 1 161 . 1 . 1 37 37 GLY N N 15 111.3515385 0.006319419506 . 1 . . . . . 37 GLY N . 51758 1 162 . 1 . 1 38 38 THR H H 1 7.788410449 0.001479646983 . 1 . . . . . 38 THR H . 51758 1 163 . 1 . 1 38 38 THR C C 13 172.7268724 0 . 1 . . . . . 38 THR C . 51758 1 164 . 1 . 1 38 38 THR CA C 13 59.7048001 0 . 1 . . . . . 38 THR CA . 51758 1 165 . 1 . 1 38 38 THR CB C 13 69.41553199 0 . 1 . . . . . 38 THR CB . 51758 1 166 . 1 . 1 38 38 THR N N 15 115.6941357 0.0008797902721 . 1 . . . . . 38 THR N . 51758 1 167 . 1 . 1 39 39 PRO C C 13 177.0822622 0 . 1 . . . . . 39 PRO C . 51758 1 168 . 1 . 1 39 39 PRO CA C 13 63.67922115 0 . 1 . . . . . 39 PRO CA . 51758 1 169 . 1 . 1 39 39 PRO CB C 13 31.71587353 0 . 1 . . . . . 39 PRO CB . 51758 1 170 . 1 . 1 40 40 GLY H H 1 8.317742346 0.001051092805 . 1 . . . . . 40 GLY H . 51758 1 171 . 1 . 1 40 40 GLY C C 13 173.8162689 0 . 1 . . . . . 40 GLY C . 51758 1 172 . 1 . 1 40 40 GLY CA C 13 44.8092498 0 . 1 . . . . . 40 GLY CA . 51758 1 173 . 1 . 1 40 40 GLY N N 15 109.5019307 0.01085031871 . 1 . . . . . 40 GLY N . 51758 1 174 . 1 . 1 41 41 TYR H H 1 7.807219258 0.002561446853 . 1 . . . . . 41 TYR H . 51758 1 175 . 1 . 1 41 41 TYR C C 13 176.2389934 0 . 1 . . . . . 41 TYR C . 51758 1 176 . 1 . 1 41 41 TYR CA C 13 58.64666059 0 . 1 . . . . . 41 TYR CA . 51758 1 177 . 1 . 1 41 41 TYR CB C 13 38.31087336 0 . 1 . . . . . 41 TYR CB . 51758 1 178 . 1 . 1 41 41 TYR N N 15 120.4689642 0.002709053533 . 1 . . . . . 41 TYR N . 51758 1 179 . 1 . 1 42 42 GLY H H 1 8.086763423 0.0008313883449 . 1 . . . . . 42 GLY H . 51758 1 180 . 1 . 1 42 42 GLY C C 13 173.4292779 0 . 1 . . . . . 42 GLY C . 51758 1 181 . 1 . 1 42 42 GLY CA C 13 44.75818924 0 . 1 . . . . . 42 GLY CA . 51758 1 182 . 1 . 1 42 42 GLY N N 15 111.8330818 0.0007342796804 . 1 . . . . . 42 GLY N . 51758 1 183 . 1 . 1 43 43 SER H H 1 7.844069228 0.0006152034904 . 1 . . . . . 43 SER H . 51758 1 184 . 1 . 1 43 43 SER C C 13 172.7734021 0 . 1 . . . . . 43 SER C . 51758 1 185 . 1 . 1 43 43 SER CA C 13 56.29787499 0 . 1 . . . . . 43 SER CA . 51758 1 186 . 1 . 1 43 43 SER CB C 13 63.19105011 0 . 1 . . . . . 43 SER CB . 51758 1 187 . 1 . 1 43 43 SER N N 15 116.4978116 0.00532404726 . 1 . . . . . 43 SER N . 51758 1 188 . 1 . 1 44 44 PRO C C 13 176.4690512 0 . 1 . . . . . 44 PRO C . 51758 1 189 . 1 . 1 44 44 PRO CA C 13 63.4026192 0 . 1 . . . . . 44 PRO CA . 51758 1 190 . 1 . 1 44 44 PRO CB C 13 31.7441113 0 . 1 . . . . . 44 PRO CB . 51758 1 191 . 1 . 1 45 45 HIS H H 1 8.117738283 0.001641117514 . 1 . . . . . 45 HIS H . 51758 1 192 . 1 . 1 45 45 HIS C C 13 174.4990288 0 . 1 . . . . . 45 HIS C . 51758 1 193 . 1 . 1 45 45 HIS CA C 13 55.72896061 0 . 1 . . . . . 45 HIS CA . 51758 1 194 . 1 . 1 45 45 HIS CB C 13 29.67400368 0 . 1 . . . . . 45 HIS CB . 51758 1 195 . 1 . 1 45 45 HIS N N 15 118.1486139 0.001101635433 . 1 . . . . . 45 HIS N . 51758 1 196 . 1 . 1 46 46 PHE H H 1 7.874222552 0.0005090034255 . 1 . . . . . 46 PHE H . 51758 1 197 . 1 . 1 46 46 PHE C C 13 175.4675372 0.01074255697 . 1 . . . . . 46 PHE C . 51758 1 198 . 1 . 1 46 46 PHE CA C 13 57.93407525 0 . 1 . . . . . 46 PHE CA . 51758 1 199 . 1 . 1 46 46 PHE CB C 13 39.43951139 0 . 1 . . . . . 46 PHE CB . 51758 1 200 . 1 . 1 46 46 PHE N N 15 121.3300202 0.005482326187 . 1 . . . . . 46 PHE N . 51758 1 201 . 1 . 1 47 47 THR H H 1 7.869198893 0.001143715277 . 1 . . . . . 47 THR H . 51758 1 202 . 1 . 1 47 47 THR C C 13 173.6063656 0 . 1 . . . . . 47 THR C . 51758 1 203 . 1 . 1 47 47 THR CA C 13 61.85371945 0 . 1 . . . . . 47 THR CA . 51758 1 204 . 1 . 1 47 47 THR CB C 13 69.5734383 0 . 1 . . . . . 47 THR CB . 51758 1 205 . 1 . 1 47 47 THR N N 15 116.7284205 0.00635430771 . 1 . . . . . 47 THR N . 51758 1 206 . 1 . 1 48 48 ALA H H 1 7.99220942 0.001098167428 . 1 . . . . . 48 ALA H . 51758 1 207 . 1 . 1 48 48 ALA C C 13 177.2868892 0 . 1 . . . . . 48 ALA C . 51758 1 208 . 1 . 1 48 48 ALA CA C 13 52.43883255 0 . 1 . . . . . 48 ALA CA . 51758 1 209 . 1 . 1 48 48 ALA CB C 13 18.89625114 0 . 1 . . . . . 48 ALA CB . 51758 1 210 . 1 . 1 48 48 ALA N N 15 126.0205157 0.003102266931 . 1 . . . . . 48 ALA N . 51758 1 211 . 1 . 1 49 49 LEU H H 1 7.861103406 0.001500611045 . 1 . . . . . 49 LEU H . 51758 1 212 . 1 . 1 49 49 LEU C C 13 176.9513719 0 . 1 . . . . . 49 LEU C . 51758 1 213 . 1 . 1 49 49 LEU CA C 13 55.16927973 0 . 1 . . . . . 49 LEU CA . 51758 1 214 . 1 . 1 49 49 LEU CB C 13 42.17992206 0 . 1 . . . . . 49 LEU CB . 51758 1 215 . 1 . 1 49 49 LEU N N 15 120.6001707 0.00639835074 . 1 . . . . . 49 LEU N . 51758 1 216 . 1 . 1 50 50 TYR H H 1 7.879692167 0.001224685115 . 1 . . . . . 50 TYR H . 51758 1 217 . 1 . 1 50 50 TYR C C 13 175.4193757 0 . 1 . . . . . 50 TYR C . 51758 1 218 . 1 . 1 50 50 TYR CA C 13 57.49191037 0 . 1 . . . . . 50 TYR CA . 51758 1 219 . 1 . 1 50 50 TYR CB C 13 38.47727303 0 . 1 . . . . . 50 TYR CB . 51758 1 220 . 1 . 1 50 50 TYR N N 15 119.7490651 0 . 1 . . . . . 50 TYR N . 51758 1 221 . 1 . 1 51 51 SER H H 1 7.883293222 0.005158445387 . 1 . . . . . 51 SER H . 51758 1 222 . 1 . 1 51 51 SER C C 13 173.9203309 0 . 1 . . . . . 51 SER C . 51758 1 223 . 1 . 1 51 51 SER CA C 13 57.79310588 0 . 1 . . . . . 51 SER CA . 51758 1 224 . 1 . 1 51 51 SER CB C 13 63.67539455 0 . 1 . . . . . 51 SER CB . 51758 1 225 . 1 . 1 51 51 SER N N 15 116.7137895 0.005502992024 . 1 . . . . . 51 SER N . 51758 1 226 . 1 . 1 52 52 SER H H 1 8.133168748 0.001983183641 . 1 . . . . . 52 SER H . 51758 1 227 . 1 . 1 52 52 SER C C 13 173.7809166 0 . 1 . . . . . 52 SER C . 51758 1 228 . 1 . 1 52 52 SER CA C 13 58.28365276 0 . 1 . . . . . 52 SER CA . 51758 1 229 . 1 . 1 52 52 SER CB C 13 63.50618594 0 . 1 . . . . . 52 SER CB . 51758 1 230 . 1 . 1 52 52 SER N N 15 117.8855961 0.0001397515267 . 1 . . . . . 52 SER N . 51758 1 231 . 1 . 1 53 53 VAL H H 1 7.841385923 0.001603830706 . 1 . . . . . 53 VAL H . 51758 1 232 . 1 . 1 53 53 VAL C C 13 174.0977673 0 . 1 . . . . . 53 VAL C . 51758 1 233 . 1 . 1 53 53 VAL CA C 13 59.64605272 0 . 1 . . . . . 53 VAL CA . 51758 1 234 . 1 . 1 53 53 VAL CB C 13 32.32289287 0 . 1 . . . . . 53 VAL CB . 51758 1 235 . 1 . 1 53 53 VAL N N 15 122.3246475 0.000002336 . 1 . . . . . 53 VAL N . 51758 1 236 . 1 . 1 54 54 PRO C C 13 176.0661811 0 . 1 . . . . . 54 PRO C . 51758 1 237 . 1 . 1 54 54 PRO CA C 13 62.92581686 0 . 1 . . . . . 54 PRO CA . 51758 1 238 . 1 . 1 54 54 PRO CB C 13 31.75918182 0 . 1 . . . . . 54 PRO CB . 51758 1 239 . 1 . 1 55 55 PHE H H 1 8.021627409 0.001277336683 . 1 . . . . . 55 PHE H . 51758 1 240 . 1 . 1 55 55 PHE CA C 13 55.41813794 0 . 1 . . . . . 55 PHE CA . 51758 1 241 . 1 . 1 55 55 PHE CB C 13 38.54623258 0 . 1 . . . . . 55 PHE CB . 51758 1 242 . 1 . 1 55 55 PHE N N 15 120.7636668 0.0007746407124 . 1 . . . . . 55 PHE N . 51758 1 243 . 1 . 1 56 56 PRO C C 13 176.6139397 0 . 1 . . . . . 56 PRO C . 51758 1 244 . 1 . 1 56 56 PRO CA C 13 63.08159251 0 . 1 . . . . . 56 PRO CA . 51758 1 245 . 1 . 1 56 56 PRO CB C 13 31.60417854 0 . 1 . . . . . 56 PRO CB . 51758 1 246 . 1 . 1 57 57 GLU H H 1 8.33471297 0.002014891694 . 1 . . . . . 57 GLU H . 51758 1 247 . 1 . 1 57 57 GLU C C 13 176.8751537 0 . 1 . . . . . 57 GLU C . 51758 1 248 . 1 . 1 57 57 GLU CA C 13 56.70429741 0 . 1 . . . . . 57 GLU CA . 51758 1 249 . 1 . 1 57 57 GLU CB C 13 29.91020953 0 . 1 . . . . . 57 GLU CB . 51758 1 250 . 1 . 1 57 57 GLU N N 15 120.9477788 0.0001287001069 . 1 . . . . . 57 GLU N . 51758 1 251 . 1 . 1 58 58 GLY H H 1 8.190757629 0.001320242376 . 1 . . . . . 58 GLY H . 51758 1 252 . 1 . 1 58 58 GLY C C 13 173.725338 0 . 1 . . . . . 58 GLY C . 51758 1 253 . 1 . 1 58 58 GLY CA C 13 44.93812038 0 . 1 . . . . . 58 GLY CA . 51758 1 254 . 1 . 1 58 58 GLY N N 15 109.8002501 0.00642900653 . 1 . . . . . 58 GLY N . 51758 1 255 . 1 . 1 59 59 GLU H H 1 7.974798946 0.001702379576 . 1 . . . . . 59 GLU H . 51758 1 256 . 1 . 1 59 59 GLU C C 13 175.6332632 0 . 1 . . . . . 59 GLU C . 51758 1 257 . 1 . 1 59 59 GLU CA C 13 56.01182266 0 . 1 . . . . . 59 GLU CA . 51758 1 258 . 1 . 1 59 59 GLU CB C 13 30.220718 0 . 1 . . . . . 59 GLU CB . 51758 1 259 . 1 . 1 59 59 GLU N N 15 120.3819863 0 . 1 . . . . . 59 GLU N . 51758 1 260 . 1 . 1 60 60 ALA H H 1 8.067208644 0.001835901941 . 1 . . . . . 60 ALA H . 51758 1 261 . 1 . 1 60 60 ALA C C 13 176.6932217 0 . 1 . . . . . 60 ALA C . 51758 1 262 . 1 . 1 60 60 ALA CA C 13 52.13013878 0 . 1 . . . . . 60 ALA CA . 51758 1 263 . 1 . 1 60 60 ALA CB C 13 19.08279391 0 . 1 . . . . . 60 ALA CB . 51758 1 264 . 1 . 1 60 60 ALA N N 15 124.779702 0 . 1 . . . . . 60 ALA N . 51758 1 265 . 1 . 1 61 61 PHE H H 1 7.936461682 0.001130622374 . 1 . . . . . 61 PHE H . 51758 1 266 . 1 . 1 61 61 PHE C C 13 173.0328318 0 . 1 . . . . . 61 PHE C . 51758 1 267 . 1 . 1 61 61 PHE CA C 13 55.16930218 0 . 1 . . . . . 61 PHE CA . 51758 1 268 . 1 . 1 61 61 PHE CB C 13 38.55922904 0 . 1 . . . . . 61 PHE CB . 51758 1 269 . 1 . 1 61 61 PHE N N 15 119.7109224 0.006234506219 . 1 . . . . . 61 PHE N . 51758 1 270 . 1 . 1 63 63 PRO C C 13 176.8444213 0 . 1 . . . . . 63 PRO C . 51758 1 271 . 1 . 1 63 63 PRO CA C 13 62.59249919 0 . 1 . . . . . 63 PRO CA . 51758 1 272 . 1 . 1 63 63 PRO CB C 13 31.7926743 0 . 1 . . . . . 63 PRO CB . 51758 1 273 . 1 . 1 64 64 VAL H H 1 8.102414717 0.001208321954 . 1 . . . . . 64 VAL H . 51758 1 274 . 1 . 1 64 64 VAL C C 13 176.0985141 0 . 1 . . . . . 64 VAL C . 51758 1 275 . 1 . 1 64 64 VAL CA C 13 62.03108312 0 . 1 . . . . . 64 VAL CA . 51758 1 276 . 1 . 1 64 64 VAL CB C 13 32.582967 0 . 1 . . . . . 64 VAL CB . 51758 1 277 . 1 . 1 64 64 VAL N N 15 120.2967043 0.00678633826 . 1 . . . . . 64 VAL N . 51758 1 278 . 1 . 1 65 65 SER H H 1 8.25722572 0.00148173807 . 1 . . . . . 65 SER H . 51758 1 279 . 1 . 1 65 65 SER C C 13 174.311517 0 . 1 . . . . . 65 SER C . 51758 1 280 . 1 . 1 65 65 SER CA C 13 57.85290924 0 . 1 . . . . . 65 SER CA . 51758 1 281 . 1 . 1 65 65 SER CB C 13 63.56201706 0 . 1 . . . . . 65 SER CB . 51758 1 282 . 1 . 1 65 65 SER N N 15 119.6658911 0.000001907 . 1 . . . . . 65 SER N . 51758 1 283 . 1 . 1 66 66 VAL H H 1 8.153342522 0.002061792555 . 1 . . . . . 66 VAL H . 51758 1 284 . 1 . 1 66 66 VAL C C 13 176.2621343 0 . 1 . . . . . 66 VAL C . 51758 1 285 . 1 . 1 66 66 VAL CA C 13 62.08874665 0 . 1 . . . . . 66 VAL CA . 51758 1 286 . 1 . 1 66 66 VAL CB C 13 32.53214584 0 . 1 . . . . . 66 VAL CB . 51758 1 287 . 1 . 1 66 66 VAL N N 15 122.1502675 0.002889499724 . 1 . . . . . 66 VAL N . 51758 1 288 . 1 . 1 67 67 THR H H 1 8.121795648 0.0003960978851 . 1 . . . . . 67 THR H . 51758 1 289 . 1 . 1 67 67 THR C C 13 174.5149639 0 . 1 . . . . . 67 THR C . 51758 1 290 . 1 . 1 67 67 THR CA C 13 61.87968443 0 . 1 . . . . . 67 THR CA . 51758 1 291 . 1 . 1 67 67 THR CB C 13 69.43152996 0 . 1 . . . . . 67 THR CB . 51758 1 292 . 1 . 1 67 67 THR N N 15 117.6774947 0 . 1 . . . . . 67 THR N . 51758 1 293 . 1 . 1 68 68 THR H H 1 8.017680292 0.001829497821 . 1 . . . . . 68 THR H . 51758 1 294 . 1 . 1 68 68 THR C C 13 174.2884588 0 . 1 . . . . . 68 THR C . 51758 1 295 . 1 . 1 68 68 THR CA C 13 61.7739393 0 . 1 . . . . . 68 THR CA . 51758 1 296 . 1 . 1 68 68 THR CB C 13 69.42549968 0 . 1 . . . . . 68 THR CB . 51758 1 297 . 1 . 1 68 68 THR N N 15 117.0162881 0 . 1 . . . . . 68 THR N . 51758 1 298 . 1 . 1 69 69 LEU H H 1 8.125031832 0.0003447834992 . 1 . . . . . 69 LEU H . 51758 1 299 . 1 . 1 69 69 LEU C C 13 177.6002078 0 . 1 . . . . . 69 LEU C . 51758 1 300 . 1 . 1 69 69 LEU CA C 13 55.30958029 0 . 1 . . . . . 69 LEU CA . 51758 1 301 . 1 . 1 69 69 LEU CB C 13 42.10445225 0 . 1 . . . . . 69 LEU CB . 51758 1 302 . 1 . 1 69 69 LEU N N 15 124.8228502 0.002889926191 . 1 . . . . . 69 LEU N . 51758 1 303 . 1 . 1 70 70 GLY H H 1 8.251663275 0.001070751177 . 1 . . . . . 70 GLY H . 51758 1 304 . 1 . 1 70 70 GLY C C 13 173.5631367 0 . 1 . . . . . 70 GLY C . 51758 1 305 . 1 . 1 70 70 GLY CA C 13 44.74493896 0 . 1 . . . . . 70 GLY CA . 51758 1 306 . 1 . 1 70 70 GLY N N 15 109.8336278 0.00245946782 . 1 . . . . . 70 GLY N . 51758 1 307 . 1 . 1 71 71 SER H H 1 7.984682103 0.001470415441 . 1 . . . . . 71 SER H . 51758 1 308 . 1 . 1 71 71 SER C C 13 172.5741648 0 . 1 . . . . . 71 SER C . 51758 1 309 . 1 . 1 71 71 SER CA C 13 56.28611611 0 . 1 . . . . . 71 SER CA . 51758 1 310 . 1 . 1 71 71 SER CB C 13 63.09558079 0 . 1 . . . . . 71 SER CB . 51758 1 311 . 1 . 1 71 71 SER N N 15 116.6828629 0.005892295267 . 1 . . . . . 71 SER N . 51758 1 312 . 1 . 1 72 72 PRO C C 13 176.7477975 0 . 1 . . . . . 72 PRO C . 51758 1 313 . 1 . 1 72 72 PRO CA C 13 63.14168548 0 . 1 . . . . . 72 PRO CA . 51758 1 314 . 1 . 1 72 72 PRO CB C 13 31.83314884 0 . 1 . . . . . 72 PRO CB . 51758 1 315 . 1 . 1 73 73 MET H H 1 8.233095492 0.001435671862 . 1 . . . . . 73 MET H . 51758 1 316 . 1 . 1 73 73 MET C C 13 175.84673 0 . 1 . . . . . 73 MET C . 51758 1 317 . 1 . 1 73 73 MET CA C 13 55.41512473 0 . 1 . . . . . 73 MET CA . 51758 1 318 . 1 . 1 73 73 MET CB C 13 32.61185904 0 . 1 . . . . . 73 MET CB . 51758 1 319 . 1 . 1 73 73 MET N N 15 120.0622818 0.0000013487 . 1 . . . . . 73 MET N . 51758 1 320 . 1 . 1 74 74 HIS H H 1 8.216902291 0.003533741544 . 1 . . . . . 74 HIS H . 51758 1 321 . 1 . 1 74 74 HIS C C 13 174.5304777 0 . 1 . . . . . 74 HIS C . 51758 1 322 . 1 . 1 74 74 HIS CA C 13 55.39853825 0 . 1 . . . . . 74 HIS CA . 51758 1 323 . 1 . 1 74 74 HIS CB C 13 29.65770519 0 . 1 . . . . . 74 HIS CB . 51758 1 324 . 1 . 1 74 74 HIS N N 15 119.7990258 0.004363314616 . 1 . . . . . 74 HIS N . 51758 1 325 . 1 . 1 75 75 SER H H 1 8.201233935 0.001238188219 . 1 . . . . . 75 SER H . 51758 1 326 . 1 . 1 75 75 SER C C 13 174.1577337 0 . 1 . . . . . 75 SER C . 51758 1 327 . 1 . 1 75 75 SER CA C 13 58.23379371 0 . 1 . . . . . 75 SER CA . 51758 1 328 . 1 . 1 75 75 SER CB C 13 63.59525408 0 . 1 . . . . . 75 SER CB . 51758 1 329 . 1 . 1 75 75 SER N N 15 117.2017963 0.006371058369 . 1 . . . . . 75 SER N . 51758 1 330 . 1 . 1 76 76 ASN H H 1 8.495852618 0.0004659300229 . 1 . . . . . 76 ASN H . 51758 1 331 . 1 . 1 76 76 ASN C C 13 175.1193539 0 . 1 . . . . . 76 ASN C . 51758 1 332 . 1 . 1 76 76 ASN CA C 13 53.35514529 0 . 1 . . . . . 76 ASN CA . 51758 1 333 . 1 . 1 76 76 ASN CB C 13 38.38046936 0 . 1 . . . . . 76 ASN CB . 51758 1 334 . 1 . 1 76 76 ASN N N 15 120.7807893 0.0053376481 . 1 . . . . . 76 ASN N . 51758 1 335 . 1 . 1 77 77 GLU H H 1 8.224786372 0.001491158436 . 1 . . . . . 77 GLU H . 51758 1 336 . 1 . 1 77 77 GLU C C 13 175.9046372 0 . 1 . . . . . 77 GLU C . 51758 1 337 . 1 . 1 77 77 GLU CA C 13 56.82121094 0 . 1 . . . . . 77 GLU CA . 51758 1 338 . 1 . 1 77 77 GLU CB C 13 29.73005702 0 . 1 . . . . . 77 GLU CB . 51758 1 339 . 1 . 1 77 77 GLU N N 15 120.6086035 0.002402248246 . 1 . . . . . 77 GLU N . 51758 1 340 . 1 . 1 78 78 ASN H H 1 8.216559645 0.0007941910485 . 1 . . . . . 78 ASN H . 51758 1 341 . 1 . 1 78 78 ASN C C 13 174.6815348 0 . 1 . . . . . 78 ASN C . 51758 1 342 . 1 . 1 78 78 ASN CA C 13 53.09462951 0 . 1 . . . . . 78 ASN CA . 51758 1 343 . 1 . 1 78 78 ASN CB C 13 38.33262091 0 . 1 . . . . . 78 ASN CB . 51758 1 344 . 1 . 1 78 78 ASN N N 15 118.7202614 0.006005620879 . 1 . . . . . 78 ASN N . 51758 1 345 . 1 . 1 79 79 LEU H H 1 7.830131287 0.001591679198 . 1 . . . . . 79 LEU H . 51758 1 346 . 1 . 1 79 79 LEU C C 13 176.5243452 0 . 1 . . . . . 79 LEU C . 51758 1 347 . 1 . 1 79 79 LEU CA C 13 55.12589833 0 . 1 . . . . . 79 LEU CA . 51758 1 348 . 1 . 1 79 79 LEU CB C 13 41.98971086 0 . 1 . . . . . 79 LEU CB . 51758 1 349 . 1 . 1 79 79 LEU N N 15 121.68056 0.008201423355 . 1 . . . . . 79 LEU N . 51758 1 350 . 1 . 1 80 80 TYR H H 1 7.799380387 0.0009306292986 . 1 . . . . . 80 TYR H . 51758 1 351 . 1 . 1 80 80 TYR C C 13 174.9395063 0 . 1 . . . . . 80 TYR C . 51758 1 352 . 1 . 1 80 80 TYR CA C 13 57.38126061 0 . 1 . . . . . 80 TYR CA . 51758 1 353 . 1 . 1 80 80 TYR CB C 13 38.49030495 0 . 1 . . . . . 80 TYR CB . 51758 1 354 . 1 . 1 80 80 TYR N N 15 119.47707 0.01304910403 . 1 . . . . . 80 TYR N . 51758 1 355 . 1 . 1 81 81 PHE H H 1 7.830285243 0.002230582846 . 1 . . . . . 81 PHE H . 51758 1 356 . 1 . 1 81 81 PHE C C 13 174.2451605 0 . 1 . . . . . 81 PHE C . 51758 1 357 . 1 . 1 81 81 PHE CA C 13 57.44314379 0 . 1 . . . . . 81 PHE CA . 51758 1 358 . 1 . 1 81 81 PHE CB C 13 39.37321126 0 . 1 . . . . . 81 PHE CB . 51758 1 359 . 1 . 1 81 81 PHE N N 15 121.3831981 0.009214756176 . 1 . . . . . 81 PHE N . 51758 1 360 . 1 . 1 82 82 GLN H H 1 7.586395983 0.001120270632 . 1 . . . . . 82 GLN H . 51758 1 361 . 1 . 1 82 82 GLN C C 13 172.0073326 0 . 1 . . . . . 82 GLN C . 51758 1 362 . 1 . 1 82 82 GLN CA C 13 57.21284554 0 . 1 . . . . . 82 GLN CA . 51758 1 363 . 1 . 1 82 82 GLN CB C 13 30.28782052 0 . 1 . . . . . 82 GLN CB . 51758 1 364 . 1 . 1 82 82 GLN N N 15 125.9932965 0.003863235191 . 1 . . . . . 82 GLN N . 51758 1 stop_ save_