data_51900 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51900 _Entry.Title ; Backbone assignment of human Polymerase Theta Motif 1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-04-07 _Entry.Accession_date 2023-04-07 _Entry.Last_release_date 2023-04-07 _Entry.Original_release_date 2023-04-07 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Backbone assignment of human Polymerase Theta fragment 1424-1503' _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 Sophie Zinn-Justin . . . 0000-0002-7680-1088 51900 2 Simona Miron . . . 0000-0003-0565-9958 51900 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Zinn-Justin group, Institute for Integrated Biology of the Cell' . 51900 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51900 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 233 51900 '15N chemical shifts' 74 51900 '1H chemical shifts' 74 51900 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2023-10-03 . original BMRB . 51900 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51920 'human Polymerase Theta Motif 1 phosphorylated by PLK1' 51900 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51900 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37674080 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Polth is phosphorylated by PLK1 to repair double-strand breaks in mitosis ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Nature _Citation.Journal_name_full Nature _Citation.Journal_volume 621 _Citation.Journal_issue 7978 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1476-4687 _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 415 _Citation.Page_last 422 _Citation.Year 2023 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Camille Gelot C. . . . 51900 1 2 'Marton Tibor' Kovacs M. T. . . 51900 1 3 Simona Miron S. . . . 51900 1 4 Emilie Mylne E. . . . 51900 1 5 Alexis Haan A. . . . 51900 1 6 Liza Boeffard-Dosierre L. . . . 51900 1 7 Rania Ghouil R. . . . 51900 1 8 Tatiana Popova T. . . . 51900 1 9 Florent Dingli F. . . . 51900 1 10 Damarys Loew D. . . . 51900 1 11 Josee Guirouilh-Barbat J. . . . 51900 1 12 Elaine 'Del Nery' E. . . . 51900 1 13 Sophie Zinn-Justin S. . . . 51900 1 14 Raphael Ceccaldi R. . . . 51900 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'DNA repair' 51900 1 Phosphorylation 51900 1 interaction 51900 1 'intrinsically disordered protein' 51900 1 mitosis 51900 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51900 _Assembly.ID 1 _Assembly.Name 'Pol Theta Motif 1' _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 'Pol Theta Motif 1' 1 $entity_1 . . yes native no no . . . 51900 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51900 _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 ; EENGLFLKKNEVSVTDSQLN SFLQGYQTQETVKPVILLIP QKRTPTGVEGENLPVPETSL NMSDSLLFDSFSDDYLVKEQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'HUMAN POL THETA 1424 to 1503' _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 80 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'Motif 1' _Entity.Mutation 'Cys1475 into Asn' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8991.04 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP O75417-1 . DPOLQ_HUMAN . . . . . . . . . . . . . . 51900 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID polymerase 51900 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 . GLU . 51900 1 2 . GLU . 51900 1 3 . ASN . 51900 1 4 . GLY . 51900 1 5 . LEU . 51900 1 6 . PHE . 51900 1 7 . LEU . 51900 1 8 . LYS . 51900 1 9 . LYS . 51900 1 10 . ASN . 51900 1 11 . GLU . 51900 1 12 . VAL . 51900 1 13 . SER . 51900 1 14 . VAL . 51900 1 15 . THR . 51900 1 16 . ASP . 51900 1 17 . SER . 51900 1 18 . GLN . 51900 1 19 . LEU . 51900 1 20 . ASN . 51900 1 21 . SER . 51900 1 22 . PHE . 51900 1 23 . LEU . 51900 1 24 . GLN . 51900 1 25 . GLY . 51900 1 26 . TYR . 51900 1 27 . GLN . 51900 1 28 . THR . 51900 1 29 . GLN . 51900 1 30 . GLU . 51900 1 31 . THR . 51900 1 32 . VAL . 51900 1 33 . LYS . 51900 1 34 . PRO . 51900 1 35 . VAL . 51900 1 36 . ILE . 51900 1 37 . LEU . 51900 1 38 . LEU . 51900 1 39 . ILE . 51900 1 40 . PRO . 51900 1 41 . GLN . 51900 1 42 . LYS . 51900 1 43 . ARG . 51900 1 44 . THR . 51900 1 45 . PRO . 51900 1 46 . THR . 51900 1 47 . GLY . 51900 1 48 . VAL . 51900 1 49 . GLU . 51900 1 50 . GLY . 51900 1 51 . GLU . 51900 1 52 . ASN . 51900 1 53 . LEU . 51900 1 54 . PRO . 51900 1 55 . VAL . 51900 1 56 . PRO . 51900 1 57 . GLU . 51900 1 58 . THR . 51900 1 59 . SER . 51900 1 60 . LEU . 51900 1 61 . ASN . 51900 1 62 . MET . 51900 1 63 . SER . 51900 1 64 . ASP . 51900 1 65 . SER . 51900 1 66 . LEU . 51900 1 67 . LEU . 51900 1 68 . PHE . 51900 1 69 . ASP . 51900 1 70 . SER . 51900 1 71 . PHE . 51900 1 72 . SER . 51900 1 73 . ASP . 51900 1 74 . ASP . 51900 1 75 . TYR . 51900 1 76 . LEU . 51900 1 77 . VAL . 51900 1 78 . LYS . 51900 1 79 . GLU . 51900 1 80 . GLN . 51900 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 . GLU 1 1 51900 1 . GLU 2 2 51900 1 . ASN 3 3 51900 1 . GLY 4 4 51900 1 . LEU 5 5 51900 1 . PHE 6 6 51900 1 . LEU 7 7 51900 1 . LYS 8 8 51900 1 . LYS 9 9 51900 1 . ASN 10 10 51900 1 . GLU 11 11 51900 1 . VAL 12 12 51900 1 . SER 13 13 51900 1 . VAL 14 14 51900 1 . THR 15 15 51900 1 . ASP 16 16 51900 1 . SER 17 17 51900 1 . GLN 18 18 51900 1 . LEU 19 19 51900 1 . ASN 20 20 51900 1 . SER 21 21 51900 1 . PHE 22 22 51900 1 . LEU 23 23 51900 1 . GLN 24 24 51900 1 . GLY 25 25 51900 1 . TYR 26 26 51900 1 . GLN 27 27 51900 1 . THR 28 28 51900 1 . GLN 29 29 51900 1 . GLU 30 30 51900 1 . THR 31 31 51900 1 . VAL 32 32 51900 1 . LYS 33 33 51900 1 . PRO 34 34 51900 1 . VAL 35 35 51900 1 . ILE 36 36 51900 1 . LEU 37 37 51900 1 . LEU 38 38 51900 1 . ILE 39 39 51900 1 . PRO 40 40 51900 1 . GLN 41 41 51900 1 . LYS 42 42 51900 1 . ARG 43 43 51900 1 . THR 44 44 51900 1 . PRO 45 45 51900 1 . THR 46 46 51900 1 . GLY 47 47 51900 1 . VAL 48 48 51900 1 . GLU 49 49 51900 1 . GLY 50 50 51900 1 . GLU 51 51 51900 1 . ASN 52 52 51900 1 . LEU 53 53 51900 1 . PRO 54 54 51900 1 . VAL 55 55 51900 1 . PRO 56 56 51900 1 . GLU 57 57 51900 1 . THR 58 58 51900 1 . SER 59 59 51900 1 . LEU 60 60 51900 1 . ASN 61 61 51900 1 . MET 62 62 51900 1 . SER 63 63 51900 1 . ASP 64 64 51900 1 . SER 65 65 51900 1 . LEU 66 66 51900 1 . LEU 67 67 51900 1 . PHE 68 68 51900 1 . ASP 69 69 51900 1 . SER 70 70 51900 1 . PHE 71 71 51900 1 . SER 72 72 51900 1 . ASP 73 73 51900 1 . ASP 74 74 51900 1 . TYR 75 75 51900 1 . LEU 76 76 51900 1 . VAL 77 77 51900 1 . LYS 78 78 51900 1 . GLU 79 79 51900 1 . GLN 80 80 51900 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 51900 _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 . . . . . . . . . . . . . 51900 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 51900 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET22b+ . . . 51900 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51900 _Sample.ID 1 _Sample.Name 'Pol theta Motif1' _Sample.Type solution _Sample.Sub_type . _Sample.Details '25 mM HEPES, 50 mM NaCl, pH 7' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Pol Theta Motif 1' . . . 1 $entity_1 . . . . . mM . . . . 51900 1 2 HEPES 'natural abundance' . . . . . . 25 . . mM . . . . 51900 1 3 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 51900 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 51900 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Sample conditions MOTIF 1' _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' 0.050 . M 51900 1 pH 7 . pH 51900 1 pressure 1 . atm 51900 1 temperature 283 . K 51900 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51900 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51900 1 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 51900 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'CEA SACLAY Bruker 700 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _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 51900 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51900 1 2 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51900 1 3 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51900 1 4 '3D CBCACONH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51900 1 5 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51900 1 6 '3D HNCACO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51900 1 7 '3D HNCANNH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51900 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 51900 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _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 na indirect . . . . . . 51900 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 51900 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect . . . . . . 51900 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 51900 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Backbone assigned chemical shifts' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '3D HNCA' . . . 51900 1 3 '3D HNCACB' . . . 51900 1 4 '3D CBCACONH' . . . 51900 1 5 '3D HNCO' . . . 51900 1 6 '3D HNCACO' . . . 51900 1 7 '3D HNCANNH' . . . 51900 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 . . 51900 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 GLU H H 1 8.687 . . . . . . . . 2 E HN . 51900 1 2 . 1 . 1 2 2 GLU C C 13 175.779 . . . . . . . . 2 E C . 51900 1 3 . 1 . 1 2 2 GLU CA C 13 55.975 . . . . . . . . 2 E CA . 51900 1 4 . 1 . 1 2 2 GLU CB C 13 30.033 . . . . . . . . 2 E CB . 51900 1 5 . 1 . 1 2 2 GLU N N 15 123.222 . . . . . . . . 2 E N . 51900 1 6 . 1 . 1 3 3 ASN H H 1 8.547 . . . . . . . . 3 N HN . 51900 1 7 . 1 . 1 3 3 ASN C C 13 175.643 . . . . . . . . 3 N C . 51900 1 8 . 1 . 1 3 3 ASN CA C 13 53.163 . . . . . . . . 3 N CA . 51900 1 9 . 1 . 1 3 3 ASN CB C 13 38.641 . . . . . . . . 3 N CB . 51900 1 10 . 1 . 1 3 3 ASN N N 15 120.427 . . . . . . . . 3 N N . 51900 1 11 . 1 . 1 4 4 GLY H H 1 8.344 . . . . . . . . 4 G HN . 51900 1 12 . 1 . 1 4 4 GLY C C 13 173.970 . . . . . . . . 4 G C . 51900 1 13 . 1 . 1 4 4 GLY CA C 13 45.401 . . . . . . . . 4 G CA . 51900 1 14 . 1 . 1 4 4 GLY N N 15 109.415 . . . . . . . . 4 G N . 51900 1 15 . 1 . 1 5 5 LEU H H 1 7.831 . . . . . . . . 5 L HN . 51900 1 16 . 1 . 1 5 5 LEU C C 13 176.942 . . . . . . . . 5 L C . 51900 1 17 . 1 . 1 5 5 LEU CA C 13 55.141 . . . . . . . . 5 L CA . 51900 1 18 . 1 . 1 5 5 LEU CB C 13 41.913 . . . . . . . . 5 L CB . 51900 1 19 . 1 . 1 5 5 LEU N N 15 121.060 . . . . . . . . 5 L N . 51900 1 20 . 1 . 1 6 6 PHE H H 1 7.994 . . . . . . . . 6 F HN . 51900 1 21 . 1 . 1 6 6 PHE C C 13 175.260 . . . . . . . . 6 F C . 51900 1 22 . 1 . 1 6 6 PHE CA C 13 57.298 . . . . . . . . 6 F CA . 51900 1 23 . 1 . 1 6 6 PHE CB C 13 38.851 . . . . . . . . 6 F CB . 51900 1 24 . 1 . 1 6 6 PHE N N 15 120.103 . . . . . . . . 6 F N . 51900 1 25 . 1 . 1 7 7 LEU H H 1 7.844 . . . . . . . . 7 L HN . 51900 1 26 . 1 . 1 7 7 LEU C C 13 176.695 . . . . . . . . 7 L C . 51900 1 27 . 1 . 1 7 7 LEU CA C 13 54.654 . . . . . . . . 7 L CA . 51900 1 28 . 1 . 1 7 7 LEU CB C 13 41.980 . . . . . . . . 7 L CB . 51900 1 29 . 1 . 1 7 7 LEU N N 15 123.335 . . . . . . . . 7 L N . 51900 1 30 . 1 . 1 8 8 LYS H H 1 8.097 . . . . . . . . 8 K HN . 51900 1 31 . 1 . 1 8 8 LYS C C 13 176.304 . . . . . . . . 8 K C . 51900 1 32 . 1 . 1 8 8 LYS CA C 13 55.994 . . . . . . . . 8 K CA . 51900 1 33 . 1 . 1 8 8 LYS CB C 13 32.549 . . . . . . . . 8 K CB . 51900 1 34 . 1 . 1 8 8 LYS N N 15 122.732 . . . . . . . . 8 K N . 51900 1 35 . 1 . 1 9 9 LYS H H 1 8.217 . . . . . . . . 9 K HN . 51900 1 36 . 1 . 1 9 9 LYS C C 13 176.076 . . . . . . . . 9 K C . 51900 1 37 . 1 . 1 9 9 LYS CA C 13 56.159 . . . . . . . . 9 K CA . 51900 1 38 . 1 . 1 9 9 LYS CB C 13 32.706 . . . . . . . . 9 K CB . 51900 1 39 . 1 . 1 9 9 LYS N N 15 123.017 . . . . . . . . 9 K N . 51900 1 40 . 1 . 1 10 10 ASN H H 1 8.350 . . . . . . . . 10 N HN . 51900 1 41 . 1 . 1 10 10 ASN C C 13 174.777 . . . . . . . . 10 N C . 51900 1 42 . 1 . 1 10 10 ASN CA C 13 53.071 . . . . . . . . 10 N CA . 51900 1 43 . 1 . 1 10 10 ASN CB C 13 38.422 . . . . . . . . 10 N CB . 51900 1 44 . 1 . 1 10 10 ASN N N 15 120.026 . . . . . . . . 10 N N . 51900 1 45 . 1 . 1 11 11 GLU H H 1 8.184 . . . . . . . . 11 E HN . 51900 1 46 . 1 . 1 11 11 GLU C C 13 176.086 . . . . . . . . 11 E C . 51900 1 47 . 1 . 1 11 11 GLU CA C 13 56.193 . . . . . . . . 11 E CA . 51900 1 48 . 1 . 1 11 11 GLU CB C 13 30.192 . . . . . . . . 11 E CB . 51900 1 49 . 1 . 1 11 11 GLU N N 15 121.644 . . . . . . . . 11 E N . 51900 1 50 . 1 . 1 12 12 VAL H H 1 8.066 . . . . . . . . 12 V HN . 51900 1 51 . 1 . 1 12 12 VAL C C 13 175.954 . . . . . . . . 12 V C . 51900 1 52 . 1 . 1 12 12 VAL CA C 13 62.035 . . . . . . . . 12 V CA . 51900 1 53 . 1 . 1 12 12 VAL CB C 13 32.484 . . . . . . . . 12 V CB . 51900 1 54 . 1 . 1 12 12 VAL N N 15 121.464 . . . . . . . . 12 V N . 51900 1 55 . 1 . 1 13 13 SER H H 1 8.337 . . . . . . . . 13 S HN . 51900 1 56 . 1 . 1 13 13 SER C C 13 174.523 . . . . . . . . 13 S C . 51900 1 57 . 1 . 1 13 13 SER CA C 13 57.763 . . . . . . . . 13 S CA . 51900 1 58 . 1 . 1 13 13 SER CB C 13 63.613 . . . . . . . . 13 S CB . 51900 1 59 . 1 . 1 13 13 SER N N 15 120.291 . . . . . . . . 13 S N . 51900 1 60 . 1 . 1 14 14 VAL H H 1 8.198 . . . . . . . . 14 V HN . 51900 1 61 . 1 . 1 14 14 VAL C C 13 176.400 . . . . . . . . 14 V C . 51900 1 62 . 1 . 1 14 14 VAL CA C 13 62.394 . . . . . . . . 14 V CA . 51900 1 63 . 1 . 1 14 14 VAL CB C 13 32.467 . . . . . . . . 14 V CB . 51900 1 64 . 1 . 1 14 14 VAL N N 15 122.491 . . . . . . . . 14 V N . 51900 1 65 . 1 . 1 15 15 THR H H 1 8.022 . . . . . . . . 15 T HN . 51900 1 66 . 1 . 1 15 15 THR C C 13 174.395 . . . . . . . . 15 T C . 51900 1 67 . 1 . 1 15 15 THR CA C 13 61.874 . . . . . . . . 15 T CA . 51900 1 68 . 1 . 1 15 15 THR CB C 13 69.467 . . . . . . . . 15 T CB . 51900 1 69 . 1 . 1 15 15 THR N N 15 116.842 . . . . . . . . 15 T N . 51900 1 70 . 1 . 1 16 16 ASP H H 1 8.128 . . . . . . . . 16 D HN . 51900 1 71 . 1 . 1 16 16 ASP C C 13 176.554 . . . . . . . . 16 D C . 51900 1 72 . 1 . 1 16 16 ASP CA C 13 54.528 . . . . . . . . 16 D CA . 51900 1 73 . 1 . 1 16 16 ASP CB C 13 40.692 . . . . . . . . 16 D CB . 51900 1 74 . 1 . 1 16 16 ASP N N 15 122.826 . . . . . . . . 16 D N . 51900 1 75 . 1 . 1 17 17 SER H H 1 8.145 . . . . . . . . 17 S HN . 51900 1 76 . 1 . 1 17 17 SER C C 13 174.934 . . . . . . . . 17 S C . 51900 1 77 . 1 . 1 17 17 SER CA C 13 59.076 . . . . . . . . 17 S CA . 51900 1 78 . 1 . 1 17 17 SER CB C 13 63.152 . . . . . . . . 17 S CB . 51900 1 79 . 1 . 1 17 17 SER N N 15 116.581 . . . . . . . . 17 S N . 51900 1 80 . 1 . 1 18 18 GLN H H 1 8.178 . . . . . . . . 18 Q HN . 51900 1 81 . 1 . 1 18 18 GLN C C 13 176.363 . . . . . . . . 18 Q C . 51900 1 82 . 1 . 1 18 18 GLN CA C 13 56.121 . . . . . . . . 18 Q CA . 51900 1 83 . 1 . 1 18 18 GLN CB C 13 28.705 . . . . . . . . 18 Q CB . 51900 1 84 . 1 . 1 18 18 GLN N N 15 121.630 . . . . . . . . 18 Q N . 51900 1 85 . 1 . 1 19 19 LEU H H 1 7.880 . . . . . . . . 19 L HN . 51900 1 86 . 1 . 1 19 19 LEU C C 13 177.326 . . . . . . . . 19 L C . 51900 1 87 . 1 . 1 19 19 LEU CA C 13 55.662 . . . . . . . . 19 L CA . 51900 1 88 . 1 . 1 19 19 LEU CB C 13 41.749 . . . . . . . . 19 L CB . 51900 1 89 . 1 . 1 19 19 LEU N N 15 121.804 . . . . . . . . 19 L N . 51900 1 90 . 1 . 1 20 20 ASN H H 1 8.141 . . . . . . . . 20 N HN . 51900 1 91 . 1 . 1 20 20 ASN C C 13 175.455 . . . . . . . . 20 N C . 51900 1 92 . 1 . 1 20 20 ASN CA C 13 53.399 . . . . . . . . 20 N CA . 51900 1 93 . 1 . 1 20 20 ASN CB C 13 38.430 . . . . . . . . 20 N CB . 51900 1 94 . 1 . 1 20 20 ASN N N 15 118.459 . . . . . . . . 20 N N . 51900 1 95 . 1 . 1 21 21 SER H H 1 7.945 . . . . . . . . 21 S HN . 51900 1 96 . 1 . 1 21 21 SER C C 13 174.493 . . . . . . . . 21 S C . 51900 1 97 . 1 . 1 21 21 SER CA C 13 59.042 . . . . . . . . 21 S CA . 51900 1 98 . 1 . 1 21 21 SER CB C 13 63.163 . . . . . . . . 21 S CB . 51900 1 99 . 1 . 1 21 21 SER N N 15 115.825 . . . . . . . . 21 S N . 51900 1 100 . 1 . 1 22 22 PHE H H 1 7.937 . . . . . . . . 22 F HN . 51900 1 101 . 1 . 1 22 22 PHE C C 13 176.015 . . . . . . . . 22 F C . 51900 1 102 . 1 . 1 22 22 PHE CA C 13 58.048 . . . . . . . . 22 F CA . 51900 1 103 . 1 . 1 22 22 PHE CB C 13 38.743 . . . . . . . . 22 F CB . 51900 1 104 . 1 . 1 22 22 PHE N N 15 121.604 . . . . . . . . 22 F N . 51900 1 105 . 1 . 1 23 23 LEU H H 1 7.854 . . . . . . . . 23 L HN . 51900 1 106 . 1 . 1 23 23 LEU C C 13 177.203 . . . . . . . . 23 L C . 51900 1 107 . 1 . 1 23 23 LEU CA C 13 55.192 . . . . . . . . 23 L CA . 51900 1 108 . 1 . 1 23 23 LEU CB C 13 42.078 . . . . . . . . 23 L CB . 51900 1 109 . 1 . 1 23 23 LEU N N 15 122.189 . . . . . . . . 23 L N . 51900 1 110 . 1 . 1 24 24 GLN H H 1 8.013 . . . . . . . . 24 Q HN . 51900 1 111 . 1 . 1 24 24 GLN C C 13 176.338 . . . . . . . . 24 Q C . 51900 1 112 . 1 . 1 24 24 GLN CA C 13 56.093 . . . . . . . . 24 Q CA . 51900 1 113 . 1 . 1 24 24 GLN CB C 13 28.971 . . . . . . . . 24 Q CB . 51900 1 114 . 1 . 1 24 24 GLN N N 15 120.034 . . . . . . . . 24 Q N . 51900 1 115 . 1 . 1 25 25 GLY H H 1 8.091 . . . . . . . . 25 G HN . 51900 1 116 . 1 . 1 25 25 GLY C C 13 173.734 . . . . . . . . 25 G C . 51900 1 117 . 1 . 1 25 25 GLY CA C 13 45.029 . . . . . . . . 25 G CA . 51900 1 118 . 1 . 1 25 25 GLY N N 15 109.366 . . . . . . . . 25 G N . 51900 1 119 . 1 . 1 26 26 TYR H H 1 7.811 . . . . . . . . 26 Y HN . 51900 1 120 . 1 . 1 26 26 TYR C C 13 175.532 . . . . . . . . 26 Y C . 51900 1 121 . 1 . 1 26 26 TYR CA C 13 57.915 . . . . . . . . 26 Y CA . 51900 1 122 . 1 . 1 26 26 TYR CB C 13 38.401 . . . . . . . . 26 Y CB . 51900 1 123 . 1 . 1 26 26 TYR N N 15 119.805 . . . . . . . . 26 Y N . 51900 1 124 . 1 . 1 27 27 GLN H H 1 8.083 . . . . . . . . 27 Q HN . 51900 1 125 . 1 . 1 27 27 GLN C C 13 175.489 . . . . . . . . 27 Q C . 51900 1 126 . 1 . 1 27 27 GLN CA C 13 55.329 . . . . . . . . 27 Q CA . 51900 1 127 . 1 . 1 27 27 GLN CB C 13 29.331 . . . . . . . . 27 Q CB . 51900 1 128 . 1 . 1 27 27 GLN N N 15 122.176 . . . . . . . . 27 Q N . 51900 1 129 . 1 . 1 28 28 THR H H 1 7.989 . . . . . . . . 28 T HN . 51900 1 130 . 1 . 1 28 28 THR C C 13 174.262 . . . . . . . . 28 T C . 51900 1 131 . 1 . 1 28 28 THR CA C 13 61.852 . . . . . . . . 28 T CA . 51900 1 132 . 1 . 1 28 28 THR CB C 13 69.493 . . . . . . . . 28 T CB . 51900 1 133 . 1 . 1 28 28 THR N N 15 115.603 . . . . . . . . 28 T N . 51900 1 134 . 1 . 1 29 29 GLN H H 1 8.271 . . . . . . . . 29 Q HN . 51900 1 135 . 1 . 1 29 29 GLN C C 13 175.628 . . . . . . . . 29 Q C . 51900 1 136 . 1 . 1 29 29 GLN CA C 13 55.525 . . . . . . . . 29 Q CA . 51900 1 137 . 1 . 1 29 29 GLN CB C 13 29.263 . . . . . . . . 29 Q CB . 51900 1 138 . 1 . 1 29 29 GLN N N 15 122.451 . . . . . . . . 29 Q N . 51900 1 139 . 1 . 1 30 30 GLU H H 1 8.333 . . . . . . . . 30 E HN . 51900 1 140 . 1 . 1 30 30 GLU C C 13 176.390 . . . . . . . . 30 E C . 51900 1 141 . 1 . 1 30 30 GLU CA C 13 56.379 . . . . . . . . 30 E CA . 51900 1 142 . 1 . 1 30 30 GLU CB C 13 29.860 . . . . . . . . 30 E CB . 51900 1 143 . 1 . 1 30 30 GLU N N 15 122.467 . . . . . . . . 30 E N . 51900 1 144 . 1 . 1 31 31 THR H H 1 8.136 . . . . . . . . 31 T HN . 51900 1 145 . 1 . 1 31 31 THR C C 13 174.178 . . . . . . . . 31 T C . 51900 1 146 . 1 . 1 31 31 THR CA C 13 61.973 . . . . . . . . 31 T CA . 51900 1 147 . 1 . 1 31 31 THR CB C 13 69.585 . . . . . . . . 31 T CB . 51900 1 148 . 1 . 1 31 31 THR N N 15 116.510 . . . . . . . . 31 T N . 51900 1 149 . 1 . 1 32 32 VAL H H 1 8.086 . . . . . . . . 32 V HN . 51900 1 150 . 1 . 1 32 32 VAL C C 13 175.603 . . . . . . . . 32 V C . 51900 1 151 . 1 . 1 32 32 VAL CA C 13 62.024 . . . . . . . . 32 V CA . 51900 1 152 . 1 . 1 32 32 VAL CB C 13 32.337 . . . . . . . . 32 V CB . 51900 1 153 . 1 . 1 32 32 VAL N N 15 123.976 . . . . . . . . 32 V N . 51900 1 154 . 1 . 1 33 33 LYS H H 1 8.284 . . . . . . . . 33 K HN . 51900 1 155 . 1 . 1 33 33 LYS C C 13 174.074 . . . . . . . . 33 K C . 51900 1 156 . 1 . 1 33 33 LYS CA C 13 53.840 . . . . . . . . 33 K CA . 51900 1 157 . 1 . 1 33 33 LYS CB C 13 32.128 . . . . . . . . 33 K CB . 51900 1 158 . 1 . 1 33 33 LYS N N 15 127.534 . . . . . . . . 33 K N . 51900 1 159 . 1 . 1 34 34 PRO C C 13 176.379 . . . . . . . . 34 P C . 51900 1 160 . 1 . 1 34 34 PRO CA C 13 62.510 . . . . . . . . 34 P CA . 51900 1 161 . 1 . 1 34 34 PRO CB C 13 32.232 . . . . . . . . 34 P CB . 51900 1 162 . 1 . 1 35 35 VAL H H 1 8.133 . . . . . . . . 35 V HN . 51900 1 163 . 1 . 1 35 35 VAL C C 13 175.860 . . . . . . . . 35 V C . 51900 1 164 . 1 . 1 35 35 VAL CA C 13 62.236 . . . . . . . . 35 V CA . 51900 1 165 . 1 . 1 35 35 VAL CB C 13 32.520 . . . . . . . . 35 V CB . 51900 1 166 . 1 . 1 35 35 VAL N N 15 121.626 . . . . . . . . 35 V N . 51900 1 167 . 1 . 1 36 36 ILE H H 1 8.127 . . . . . . . . 36 I HN . 51900 1 168 . 1 . 1 36 36 ILE C C 13 175.470 . . . . . . . . 36 I C . 51900 1 169 . 1 . 1 36 36 ILE CA C 13 60.338 . . . . . . . . 36 I CA . 51900 1 170 . 1 . 1 36 36 ILE CB C 13 38.098 . . . . . . . . 36 I CB . 51900 1 171 . 1 . 1 36 36 ILE N N 15 126.383 . . . . . . . . 36 I N . 51900 1 172 . 1 . 1 37 37 LEU H H 1 8.215 . . . . . . . . 37 L HN . 51900 1 173 . 1 . 1 37 37 LEU C C 13 176.323 . . . . . . . . 37 L C . 51900 1 174 . 1 . 1 37 37 LEU CA C 13 54.407 . . . . . . . . 37 L CA . 51900 1 175 . 1 . 1 37 37 LEU CB C 13 42.176 . . . . . . . . 37 L CB . 51900 1 176 . 1 . 1 37 37 LEU N N 15 127.822 . . . . . . . . 37 L N . 51900 1 177 . 1 . 1 38 38 LEU H H 1 8.122 . . . . . . . . 38 L HN . 51900 1 178 . 1 . 1 38 38 LEU C C 13 176.454 . . . . . . . . 38 L C . 51900 1 179 . 1 . 1 38 38 LEU CA C 13 54.555 . . . . . . . . 38 L CA . 51900 1 180 . 1 . 1 38 38 LEU CB C 13 41.871 . . . . . . . . 38 L CB . 51900 1 181 . 1 . 1 38 38 LEU N N 15 124.513 . . . . . . . . 38 L N . 51900 1 182 . 1 . 1 39 39 ILE H H 1 8.039 . . . . . . . . 39 I HN . 51900 1 183 . 1 . 1 39 39 ILE C C 13 174.180 . . . . . . . . 39 I C . 51900 1 184 . 1 . 1 39 39 ILE CA C 13 58.127 . . . . . . . . 39 I CA . 51900 1 185 . 1 . 1 39 39 ILE CB C 13 38.486 . . . . . . . . 39 I CB . 51900 1 186 . 1 . 1 39 39 ILE N N 15 124.264 . . . . . . . . 39 I N . 51900 1 187 . 1 . 1 40 40 PRO C C 13 176.469 . . . . . . . . 40 P C . 51900 1 188 . 1 . 1 40 40 PRO CA C 13 62.940 . . . . . . . . 40 P CA . 51900 1 189 . 1 . 1 40 40 PRO CB C 13 31.880 . . . . . . . . 40 P CB . 51900 1 190 . 1 . 1 41 41 GLN H H 1 8.323 . . . . . . . . 41 Q HN . 51900 1 191 . 1 . 1 41 41 GLN C C 13 175.785 . . . . . . . . 41 Q C . 51900 1 192 . 1 . 1 41 41 GLN CA C 13 55.452 . . . . . . . . 41 Q CA . 51900 1 193 . 1 . 1 41 41 GLN CB C 13 29.559 . . . . . . . . 41 Q CB . 51900 1 194 . 1 . 1 41 41 GLN N N 15 120.979 . . . . . . . . 41 Q N . 51900 1 195 . 1 . 1 42 42 LYS H H 1 8.278 . . . . . . . . 42 K HN . 51900 1 196 . 1 . 1 42 42 LYS C C 13 176.092 . . . . . . . . 42 K C . 51900 1 197 . 1 . 1 42 42 LYS CA C 13 56.057 . . . . . . . . 42 K CA . 51900 1 198 . 1 . 1 42 42 LYS CB C 13 32.788 . . . . . . . . 42 K CB . 51900 1 199 . 1 . 1 42 42 LYS N N 15 123.473 . . . . . . . . 42 K N . 51900 1 200 . 1 . 1 43 43 ARG H H 1 8.342 . . . . . . . . 43 R HN . 51900 1 201 . 1 . 1 43 43 ARG C C 13 176.008 . . . . . . . . 43 R C . 51900 1 202 . 1 . 1 43 43 ARG CA C 13 55.659 . . . . . . . . 43 R CA . 51900 1 203 . 1 . 1 43 43 ARG CB C 13 30.825 . . . . . . . . 43 R CB . 51900 1 204 . 1 . 1 43 43 ARG N N 15 123.434 . . . . . . . . 43 R N . 51900 1 205 . 1 . 1 44 44 THR H H 1 8.211 . . . . . . . . 44 T HN . 51900 1 206 . 1 . 1 44 44 THR C C 13 172.681 . . . . . . . . 44 T C . 51900 1 207 . 1 . 1 44 44 THR CA C 13 59.814 . . . . . . . . 44 T CA . 51900 1 208 . 1 . 1 44 44 THR CB C 13 69.251 . . . . . . . . 44 T CB . 51900 1 209 . 1 . 1 44 44 THR N N 15 118.948 . . . . . . . . 44 T N . 51900 1 210 . 1 . 1 45 45 PRO C C 13 176.911 . . . . . . . . 45 P C . 51900 1 211 . 1 . 1 45 45 PRO CA C 13 63.305 . . . . . . . . 45 P CA . 51900 1 212 . 1 . 1 45 45 PRO CB C 13 31.887 . . . . . . . . 45 P CB . 51900 1 213 . 1 . 1 46 46 THR H H 1 8.222 . . . . . . . . 46 T HN . 51900 1 214 . 1 . 1 46 46 THR C C 13 175.084 . . . . . . . . 46 T C . 51900 1 215 . 1 . 1 46 46 THR CA C 13 61.620 . . . . . . . . 46 T CA . 51900 1 216 . 1 . 1 46 46 THR CB C 13 69.897 . . . . . . . . 46 T CB . 51900 1 217 . 1 . 1 46 46 THR N N 15 113.575 . . . . . . . . 46 T N . 51900 1 218 . 1 . 1 47 47 GLY H H 1 8.257 . . . . . . . . 47 G HN . 51900 1 219 . 1 . 1 47 47 GLY C C 13 173.969 . . . . . . . . 47 G C . 51900 1 220 . 1 . 1 47 47 GLY CA C 13 45.067 . . . . . . . . 47 G CA . 51900 1 221 . 1 . 1 47 47 GLY N N 15 111.326 . . . . . . . . 47 G N . 51900 1 222 . 1 . 1 48 48 VAL H H 1 7.861 . . . . . . . . 48 V HN . 51900 1 223 . 1 . 1 48 48 VAL C C 13 176.261 . . . . . . . . 48 V C . 51900 1 224 . 1 . 1 48 48 VAL CA C 13 61.943 . . . . . . . . 48 V CA . 51900 1 225 . 1 . 1 48 48 VAL CB C 13 32.462 . . . . . . . . 48 V CB . 51900 1 226 . 1 . 1 48 48 VAL N N 15 119.141 . . . . . . . . 48 V N . 51900 1 227 . 1 . 1 49 49 GLU H H 1 8.490 . . . . . . . . 49 E HN . 51900 1 228 . 1 . 1 49 49 GLU C C 13 176.872 . . . . . . . . 49 E C . 51900 1 229 . 1 . 1 49 49 GLU CA C 13 56.927 . . . . . . . . 49 E CA . 51900 1 230 . 1 . 1 49 49 GLU CB C 13 29.579 . . . . . . . . 49 E CB . 51900 1 231 . 1 . 1 49 49 GLU N N 15 124.721 . . . . . . . . 49 E N . 51900 1 232 . 1 . 1 50 50 GLY H H 1 8.294 . . . . . . . . 50 G HN . 51900 1 233 . 1 . 1 50 50 GLY C C 13 173.815 . . . . . . . . 50 G C . 51900 1 234 . 1 . 1 50 50 GLY CA C 13 45.033 . . . . . . . . 50 G CA . 51900 1 235 . 1 . 1 50 50 GLY N N 15 110.222 . . . . . . . . 50 G N . 51900 1 236 . 1 . 1 51 51 GLU H H 1 8.002 . . . . . . . . 51 E HN . 51900 1 237 . 1 . 1 51 51 GLU C C 13 175.858 . . . . . . . . 51 E C . 51900 1 238 . 1 . 1 51 51 GLU CA C 13 56.205 . . . . . . . . 51 E CA . 51900 1 239 . 1 . 1 51 51 GLU CB C 13 30.175 . . . . . . . . 51 E CB . 51900 1 240 . 1 . 1 51 51 GLU N N 15 120.070 . . . . . . . . 51 E N . 51900 1 241 . 1 . 1 52 52 ASN H H 1 8.366 . . . . . . . . 52 N HN . 51900 1 242 . 1 . 1 52 52 ASN C C 13 174.449 . . . . . . . . 52 N C . 51900 1 243 . 1 . 1 52 52 ASN CA C 13 52.856 . . . . . . . . 52 N CA . 51900 1 244 . 1 . 1 52 52 ASN CB C 13 38.569 . . . . . . . . 52 N CB . 51900 1 245 . 1 . 1 52 52 ASN N N 15 119.406 . . . . . . . . 52 N N . 51900 1 246 . 1 . 1 53 53 LEU H H 1 8.051 . . . . . . . . 53 L HN . 51900 1 247 . 1 . 1 53 53 LEU C C 13 174.912 . . . . . . . . 53 L C . 51900 1 248 . 1 . 1 53 53 LEU CA C 13 52.857 . . . . . . . . 53 L CA . 51900 1 249 . 1 . 1 53 53 LEU CB C 13 41.145 . . . . . . . . 53 L CB . 51900 1 250 . 1 . 1 53 53 LEU N N 15 123.607 . . . . . . . . 53 L N . 51900 1 251 . 1 . 1 54 54 PRO C C 13 176.445 . . . . . . . . 54 P C . 51900 1 252 . 1 . 1 54 54 PRO CA C 13 62.535 . . . . . . . . 54 P CA . 51900 1 253 . 1 . 1 54 54 PRO CB C 13 31.686 . . . . . . . . 54 P CB . 51900 1 254 . 1 . 1 55 55 VAL H H 1 8.149 . . . . . . . . 55 V HN . 51900 1 255 . 1 . 1 55 55 VAL C C 13 174.556 . . . . . . . . 55 V C . 51900 1 256 . 1 . 1 55 55 VAL CA C 13 59.716 . . . . . . . . 55 V CA . 51900 1 257 . 1 . 1 55 55 VAL CB C 13 32.029 . . . . . . . . 55 V CB . 51900 1 258 . 1 . 1 55 55 VAL N N 15 122.238 . . . . . . . . 55 V N . 51900 1 259 . 1 . 1 56 56 PRO C C 13 176.771 . . . . . . . . 56 P C . 51900 1 260 . 1 . 1 56 56 PRO CA C 13 62.903 . . . . . . . . 56 P CA . 51900 1 261 . 1 . 1 56 56 PRO CB C 13 31.891 . . . . . . . . 56 P CB . 51900 1 262 . 1 . 1 57 57 GLU H H 1 8.457 . . . . . . . . 57 E HN . 51900 1 263 . 1 . 1 57 57 GLU C C 13 176.659 . . . . . . . . 57 E C . 51900 1 264 . 1 . 1 57 57 GLU CA C 13 56.670 . . . . . . . . 57 E CA . 51900 1 265 . 1 . 1 57 57 GLU CB C 13 29.936 . . . . . . . . 57 E CB . 51900 1 266 . 1 . 1 57 57 GLU N N 15 121.717 . . . . . . . . 57 E N . 51900 1 267 . 1 . 1 58 58 THR H H 1 8.032 . . . . . . . . 58 T HN . 51900 1 268 . 1 . 1 58 58 THR C C 13 174.351 . . . . . . . . 58 T C . 51900 1 269 . 1 . 1 58 58 THR CA C 13 61.565 . . . . . . . . 58 T CA . 51900 1 270 . 1 . 1 58 58 THR CB C 13 69.604 . . . . . . . . 58 T CB . 51900 1 271 . 1 . 1 58 58 THR N N 15 114.952 . . . . . . . . 58 T N . 51900 1 272 . 1 . 1 59 59 SER H H 1 8.189 . . . . . . . . 59 S HN . 51900 1 273 . 1 . 1 59 59 SER C C 13 174.235 . . . . . . . . 59 S C . 51900 1 274 . 1 . 1 59 59 SER CA C 13 58.130 . . . . . . . . 59 S CA . 51900 1 275 . 1 . 1 59 59 SER CB C 13 63.423 . . . . . . . . 59 S CB . 51900 1 276 . 1 . 1 59 59 SER N N 15 118.170 . . . . . . . . 59 S N . 51900 1 277 . 1 . 1 60 60 LEU H H 1 8.091 . . . . . . . . 60 L HN . 51900 1 278 . 1 . 1 60 60 LEU C C 13 176.797 . . . . . . . . 60 L C . 51900 1 279 . 1 . 1 60 60 LEU CA C 13 55.095 . . . . . . . . 60 L CA . 51900 1 280 . 1 . 1 60 60 LEU CB C 13 42.056 . . . . . . . . 60 L CB . 51900 1 281 . 1 . 1 60 60 LEU N N 15 123.895 . . . . . . . . 60 L N . 51900 1 282 . 1 . 1 61 61 ASN H H 1 8.278 . . . . . . . . 61 N HN . 51900 1 283 . 1 . 1 61 61 ASN C C 13 175.147 . . . . . . . . 61 N C . 51900 1 284 . 1 . 1 61 61 ASN CA C 13 52.974 . . . . . . . . 61 N CA . 51900 1 285 . 1 . 1 61 61 ASN CB C 13 38.371 . . . . . . . . 61 N CB . 51900 1 286 . 1 . 1 61 61 ASN N N 15 119.210 . . . . . . . . 61 N N . 51900 1 287 . 1 . 1 62 62 MET H H 1 8.250 . . . . . . . . 62 M HN . 51900 1 288 . 1 . 1 62 62 MET C C 13 176.462 . . . . . . . . 62 M C . 51900 1 289 . 1 . 1 62 62 MET CA C 13 55.461 . . . . . . . . 62 M CA . 51900 1 290 . 1 . 1 62 62 MET CB C 13 32.248 . . . . . . . . 62 M CB . 51900 1 291 . 1 . 1 62 62 MET N N 15 121.283 . . . . . . . . 62 M N . 51900 1 292 . 1 . 1 63 63 SER H H 1 8.148 . . . . . . . . 63 S HN . 51900 1 293 . 1 . 1 63 63 SER C C 13 174.355 . . . . . . . . 63 S C . 51900 1 294 . 1 . 1 63 63 SER CA C 13 58.809 . . . . . . . . 63 S CA . 51900 1 295 . 1 . 1 63 63 SER CB C 13 63.242 . . . . . . . . 63 S CB . 51900 1 296 . 1 . 1 63 63 SER N N 15 116.365 . . . . . . . . 63 S N . 51900 1 297 . 1 . 1 64 64 ASP H H 1 8.152 . . . . . . . . 64 D HN . 51900 1 298 . 1 . 1 64 64 ASP C C 13 176.373 . . . . . . . . 64 D C . 51900 1 299 . 1 . 1 64 64 ASP CA C 13 54.447 . . . . . . . . 64 D CA . 51900 1 300 . 1 . 1 64 64 ASP CB C 13 40.723 . . . . . . . . 64 D CB . 51900 1 301 . 1 . 1 64 64 ASP N N 15 122.234 . . . . . . . . 64 D N . 51900 1 302 . 1 . 1 65 65 SER H H 1 7.985 . . . . . . . . 65 S HN . 51900 1 303 . 1 . 1 65 65 SER C C 13 174.411 . . . . . . . . 65 S C . 51900 1 304 . 1 . 1 65 65 SER CA C 13 58.750 . . . . . . . . 65 S CA . 51900 1 305 . 1 . 1 65 65 SER CB C 13 63.189 . . . . . . . . 65 S CB . 51900 1 306 . 1 . 1 65 65 SER N N 15 115.769 . . . . . . . . 65 S N . 51900 1 307 . 1 . 1 66 66 LEU H H 1 7.977 . . . . . . . . 66 L HN . 51900 1 308 . 1 . 1 66 66 LEU C C 13 177.068 . . . . . . . . 66 L C . 51900 1 309 . 1 . 1 66 66 LEU CA C 13 55.195 . . . . . . . . 66 L CA . 51900 1 310 . 1 . 1 66 66 LEU CB C 13 41.707 . . . . . . . . 66 L CB . 51900 1 311 . 1 . 1 66 66 LEU N N 15 123.279 . . . . . . . . 66 L N . 51900 1 312 . 1 . 1 67 67 LEU H H 1 7.787 . . . . . . . . 67 L HN . 51900 1 313 . 1 . 1 67 67 LEU C C 13 176.746 . . . . . . . . 67 L C . 51900 1 314 . 1 . 1 67 67 LEU CA C 13 54.846 . . . . . . . . 67 L CA . 51900 1 315 . 1 . 1 67 67 LEU CB C 13 41.906 . . . . . . . . 67 L CB . 51900 1 316 . 1 . 1 67 67 LEU N N 15 121.474 . . . . . . . . 67 L N . 51900 1 317 . 1 . 1 68 68 PHE H H 1 7.860 . . . . . . . . 68 F HN . 51900 1 318 . 1 . 1 68 68 PHE C C 13 175.132 . . . . . . . . 68 F C . 51900 1 319 . 1 . 1 68 68 PHE CA C 13 57.387 . . . . . . . . 68 F CA . 51900 1 320 . 1 . 1 68 68 PHE CB C 13 39.602 . . . . . . . . 68 F CB . 51900 1 321 . 1 . 1 68 68 PHE N N 15 120.247 . . . . . . . . 68 F N . 51900 1 322 . 1 . 1 69 69 ASP H H 1 8.087 . . . . . . . . 69 D HN . 51900 1 323 . 1 . 1 69 69 ASP C C 13 175.843 . . . . . . . . 69 D C . 51900 1 324 . 1 . 1 69 69 ASP CA C 13 53.851 . . . . . . . . 69 D CA . 51900 1 325 . 1 . 1 69 69 ASP CB C 13 41.066 . . . . . . . . 69 D CB . 51900 1 326 . 1 . 1 69 69 ASP N N 15 121.881 . . . . . . . . 69 D N . 51900 1 327 . 1 . 1 70 70 SER H H 1 7.889 . . . . . . . . 70 S HN . 51900 1 328 . 1 . 1 70 70 SER C C 13 173.960 . . . . . . . . 70 S C . 51900 1 329 . 1 . 1 70 70 SER CA C 13 58.339 . . . . . . . . 70 S CA . 51900 1 330 . 1 . 1 70 70 SER CB C 13 63.423 . . . . . . . . 70 S CB . 51900 1 331 . 1 . 1 70 70 SER N N 15 116.173 . . . . . . . . 70 S N . 51900 1 332 . 1 . 1 71 71 PHE H H 1 8.038 . . . . . . . . 71 F HN . 51900 1 333 . 1 . 1 71 71 PHE C C 13 175.693 . . . . . . . . 71 F C . 51900 1 334 . 1 . 1 71 71 PHE CA C 13 57.646 . . . . . . . . 71 F CA . 51900 1 335 . 1 . 1 71 71 PHE CB C 13 39.053 . . . . . . . . 71 F CB . 51900 1 336 . 1 . 1 71 71 PHE N N 15 121.494 . . . . . . . . 71 F N . 51900 1 337 . 1 . 1 72 72 SER H H 1 7.897 . . . . . . . . 72 S HN . 51900 1 338 . 1 . 1 72 72 SER C C 13 174.122 . . . . . . . . 72 S C . 51900 1 339 . 1 . 1 72 72 SER CA C 13 58.000 . . . . . . . . 72 S CA . 51900 1 340 . 1 . 1 72 72 SER CB C 13 63.706 . . . . . . . . 72 S CB . 51900 1 341 . 1 . 1 72 72 SER N N 15 116.855 . . . . . . . . 72 S N . 51900 1 342 . 1 . 1 73 73 ASP H H 1 8.194 . . . . . . . . 73 D HN . 51900 1 343 . 1 . 1 73 73 ASP C C 13 176.089 . . . . . . . . 73 D C . 51900 1 344 . 1 . 1 73 73 ASP CA C 13 54.623 . . . . . . . . 73 D CA . 51900 1 345 . 1 . 1 73 73 ASP CB C 13 40.809 . . . . . . . . 73 D CB . 51900 1 346 . 1 . 1 73 73 ASP N N 15 122.563 . . . . . . . . 73 D N . 51900 1 347 . 1 . 1 74 74 ASP H H 1 8.010 . . . . . . . . 74 D HN . 51900 1 348 . 1 . 1 74 74 ASP C C 13 176.247 . . . . . . . . 74 D C . 51900 1 349 . 1 . 1 74 74 ASP CA C 13 54.593 . . . . . . . . 74 D CA . 51900 1 350 . 1 . 1 74 74 ASP CB C 13 40.529 . . . . . . . . 74 D CB . 51900 1 351 . 1 . 1 74 74 ASP N N 15 119.851 . . . . . . . . 74 D N . 51900 1 352 . 1 . 1 75 75 TYR H H 1 7.794 . . . . . . . . 75 Y HN . 51900 1 353 . 1 . 1 75 75 TYR C C 13 175.732 . . . . . . . . 75 Y C . 51900 1 354 . 1 . 1 75 75 TYR CA C 13 58.519 . . . . . . . . 75 Y CA . 51900 1 355 . 1 . 1 75 75 TYR CB C 13 38.040 . . . . . . . . 75 Y CB . 51900 1 356 . 1 . 1 75 75 TYR N N 15 119.792 . . . . . . . . 75 Y N . 51900 1 357 . 1 . 1 76 76 LEU H H 1 7.667 . . . . . . . . 76 L HN . 51900 1 358 . 1 . 1 76 76 LEU C C 13 177.207 . . . . . . . . 76 L C . 51900 1 359 . 1 . 1 76 76 LEU CA C 13 55.203 . . . . . . . . 76 L CA . 51900 1 360 . 1 . 1 76 76 LEU CB C 13 41.856 . . . . . . . . 76 L CB . 51900 1 361 . 1 . 1 76 76 LEU N N 15 122.572 . . . . . . . . 76 L N . 51900 1 362 . 1 . 1 77 77 VAL H H 1 7.765 . . . . . . . . 77 V HN . 51900 1 363 . 1 . 1 77 77 VAL C C 13 176.338 . . . . . . . . 77 V C . 51900 1 364 . 1 . 1 77 77 VAL CA C 13 62.827 . . . . . . . . 77 V CA . 51900 1 365 . 1 . 1 77 77 VAL CB C 13 32.086 . . . . . . . . 77 V CB . 51900 1 366 . 1 . 1 77 77 VAL N N 15 121.280 . . . . . . . . 77 V N . 51900 1 367 . 1 . 1 78 78 LYS H H 1 8.043 . . . . . . . . 78 K HN . 51900 1 368 . 1 . 1 78 78 LYS C C 13 176.652 . . . . . . . . 78 K C . 51900 1 369 . 1 . 1 78 78 LYS CA C 13 56.293 . . . . . . . . 78 K CA . 51900 1 370 . 1 . 1 78 78 LYS CB C 13 32.546 . . . . . . . . 78 K CB . 51900 1 371 . 1 . 1 78 78 LYS N N 15 124.777 . . . . . . . . 78 K N . 51900 1 372 . 1 . 1 79 79 GLU H H 1 8.215 . . . . . . . . 79 E HN . 51900 1 373 . 1 . 1 79 79 GLU C C 13 176.581 . . . . . . . . 79 E C . 51900 1 374 . 1 . 1 79 79 GLU CA C 13 56.794 . . . . . . . . 79 E CA . 51900 1 375 . 1 . 1 79 79 GLU CB C 13 29.792 . . . . . . . . 79 E CB . 51900 1 376 . 1 . 1 79 79 GLU N N 15 121.785 . . . . . . . . 79 E N . 51900 1 377 . 1 . 1 80 80 GLN H H 1 8.148 . . . . . . . . 80 Q HN . 51900 1 378 . 1 . 1 80 80 GLN C C 13 176.007 . . . . . . . . 80 Q C . 51900 1 379 . 1 . 1 80 80 GLN CA C 13 55.868 . . . . . . . . 80 Q CA . 51900 1 380 . 1 . 1 80 80 GLN CB C 13 29.282 . . . . . . . . 80 Q CB . 51900 1 381 . 1 . 1 80 80 GLN N N 15 120.566 . . . . . . . . 80 Q N . 51900 1 stop_ save_