data_51939 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51939 _Entry.Title ; Backbone Assignment of Human Polymerase Theta MOTIF 2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-04-26 _Entry.Accession_date 2023-04-26 _Entry.Last_release_date 2023-04-26 _Entry.Original_release_date 2023-04-26 _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 'MOTIF 2 corresponds to residues : 1540-1660 of human polymerase theta' _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 51939 2 Simona Miron . . . 0000-0003-0565-9958 51939 3 Julie Airs-Loeuilliette . . . . 51939 4 Liza Boeffard-Dosierre . . . . 51939 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, I2BC' . 51939 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51939 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 296 51939 '15N chemical shifts' 105 51939 '1H chemical shifts' 106 51939 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 . 51939 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51940 'Human Polymerase Theta MOTIF 2 phosphorylated by PLK1' 51939 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51939 _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. . . . 51939 1 2 'Marton Tibor' Kovacs M. T. . . 51939 1 3 Simona Miron S. . . . 51939 1 4 Emilie Mylne E. . . . 51939 1 5 Alexis Haan A. . . . 51939 1 6 Liza Boeffard-Dosierre L. . . . 51939 1 7 Rania Ghouil R. . . . 51939 1 8 Tatiana Popova T. . . . 51939 1 9 Florent Dingli F. . . . 51939 1 10 Damarys Loew D. . . . 51939 1 11 Josee Guirouilh-Barbat J. . . . 51939 1 12 Elaine 'Del Nery' E. . . . 51939 1 13 Sophie Zinn-Justin S. . . . 51939 1 14 Raphael Ceccaldi R. . . . 51939 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'polymerase; mitosis; DNA repair; double-strand break; phosphorylation; PLK1' 51939 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51939 _Assembly.ID 1 _Assembly.Name 'Human Polymerase Theta MOTIF 2' _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 'Human Polymerase Theta MOTIF 2' 1 $entity_1 . . yes native no no . . . 51939 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51939 _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 ; ENQDTHQQLTQSNDESIIFS EMDSVQMVEALDNVDIFPVQ EKNHTVVSPRALELSDPVLD EHHQGDQDGGDQDERAEKSK LTGTRQNHSFIWSGASFDLS PGLQRILDKVSSPLENEKLK S ; _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 121 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation 'Cys1550 into Gln' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLU . 51939 1 2 . ASN . 51939 1 3 . GLN . 51939 1 4 . ASP . 51939 1 5 . THR . 51939 1 6 . HIS . 51939 1 7 . GLN . 51939 1 8 . GLN . 51939 1 9 . LEU . 51939 1 10 . THR . 51939 1 11 . GLN . 51939 1 12 . SER . 51939 1 13 . ASN . 51939 1 14 . ASP . 51939 1 15 . GLU . 51939 1 16 . SER . 51939 1 17 . ILE . 51939 1 18 . ILE . 51939 1 19 . PHE . 51939 1 20 . SER . 51939 1 21 . GLU . 51939 1 22 . MET . 51939 1 23 . ASP . 51939 1 24 . SER . 51939 1 25 . VAL . 51939 1 26 . GLN . 51939 1 27 . MET . 51939 1 28 . VAL . 51939 1 29 . GLU . 51939 1 30 . ALA . 51939 1 31 . LEU . 51939 1 32 . ASP . 51939 1 33 . ASN . 51939 1 34 . VAL . 51939 1 35 . ASP . 51939 1 36 . ILE . 51939 1 37 . PHE . 51939 1 38 . PRO . 51939 1 39 . VAL . 51939 1 40 . GLN . 51939 1 41 . GLU . 51939 1 42 . LYS . 51939 1 43 . ASN . 51939 1 44 . HIS . 51939 1 45 . THR . 51939 1 46 . VAL . 51939 1 47 . VAL . 51939 1 48 . SER . 51939 1 49 . PRO . 51939 1 50 . ARG . 51939 1 51 . ALA . 51939 1 52 . LEU . 51939 1 53 . GLU . 51939 1 54 . LEU . 51939 1 55 . SER . 51939 1 56 . ASP . 51939 1 57 . PRO . 51939 1 58 . VAL . 51939 1 59 . LEU . 51939 1 60 . ASP . 51939 1 61 . GLU . 51939 1 62 . HIS . 51939 1 63 . HIS . 51939 1 64 . GLN . 51939 1 65 . GLY . 51939 1 66 . ASP . 51939 1 67 . GLN . 51939 1 68 . ASP . 51939 1 69 . GLY . 51939 1 70 . GLY . 51939 1 71 . ASP . 51939 1 72 . GLN . 51939 1 73 . ASP . 51939 1 74 . GLU . 51939 1 75 . ARG . 51939 1 76 . ALA . 51939 1 77 . GLU . 51939 1 78 . LYS . 51939 1 79 . SER . 51939 1 80 . LYS . 51939 1 81 . LEU . 51939 1 82 . THR . 51939 1 83 . GLY . 51939 1 84 . THR . 51939 1 85 . ARG . 51939 1 86 . GLN . 51939 1 87 . ASN . 51939 1 88 . HIS . 51939 1 89 . SER . 51939 1 90 . PHE . 51939 1 91 . ILE . 51939 1 92 . TRP . 51939 1 93 . SER . 51939 1 94 . GLY . 51939 1 95 . ALA . 51939 1 96 . SER . 51939 1 97 . PHE . 51939 1 98 . ASP . 51939 1 99 . LEU . 51939 1 100 . SER . 51939 1 101 . PRO . 51939 1 102 . GLY . 51939 1 103 . LEU . 51939 1 104 . GLN . 51939 1 105 . ARG . 51939 1 106 . ILE . 51939 1 107 . LEU . 51939 1 108 . ASP . 51939 1 109 . LYS . 51939 1 110 . VAL . 51939 1 111 . SER . 51939 1 112 . SER . 51939 1 113 . PRO . 51939 1 114 . LEU . 51939 1 115 . GLU . 51939 1 116 . ASN . 51939 1 117 . GLU . 51939 1 118 . LYS . 51939 1 119 . LEU . 51939 1 120 . LYS . 51939 1 121 . SER . 51939 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 51939 1 . ASN 2 2 51939 1 . GLN 3 3 51939 1 . ASP 4 4 51939 1 . THR 5 5 51939 1 . HIS 6 6 51939 1 . GLN 7 7 51939 1 . GLN 8 8 51939 1 . LEU 9 9 51939 1 . THR 10 10 51939 1 . GLN 11 11 51939 1 . SER 12 12 51939 1 . ASN 13 13 51939 1 . ASP 14 14 51939 1 . GLU 15 15 51939 1 . SER 16 16 51939 1 . ILE 17 17 51939 1 . ILE 18 18 51939 1 . PHE 19 19 51939 1 . SER 20 20 51939 1 . GLU 21 21 51939 1 . MET 22 22 51939 1 . ASP 23 23 51939 1 . SER 24 24 51939 1 . VAL 25 25 51939 1 . GLN 26 26 51939 1 . MET 27 27 51939 1 . VAL 28 28 51939 1 . GLU 29 29 51939 1 . ALA 30 30 51939 1 . LEU 31 31 51939 1 . ASP 32 32 51939 1 . ASN 33 33 51939 1 . VAL 34 34 51939 1 . ASP 35 35 51939 1 . ILE 36 36 51939 1 . PHE 37 37 51939 1 . PRO 38 38 51939 1 . VAL 39 39 51939 1 . GLN 40 40 51939 1 . GLU 41 41 51939 1 . LYS 42 42 51939 1 . ASN 43 43 51939 1 . HIS 44 44 51939 1 . THR 45 45 51939 1 . VAL 46 46 51939 1 . VAL 47 47 51939 1 . SER 48 48 51939 1 . PRO 49 49 51939 1 . ARG 50 50 51939 1 . ALA 51 51 51939 1 . LEU 52 52 51939 1 . GLU 53 53 51939 1 . LEU 54 54 51939 1 . SER 55 55 51939 1 . ASP 56 56 51939 1 . PRO 57 57 51939 1 . VAL 58 58 51939 1 . LEU 59 59 51939 1 . ASP 60 60 51939 1 . GLU 61 61 51939 1 . HIS 62 62 51939 1 . HIS 63 63 51939 1 . GLN 64 64 51939 1 . GLY 65 65 51939 1 . ASP 66 66 51939 1 . GLN 67 67 51939 1 . ASP 68 68 51939 1 . GLY 69 69 51939 1 . GLY 70 70 51939 1 . ASP 71 71 51939 1 . GLN 72 72 51939 1 . ASP 73 73 51939 1 . GLU 74 74 51939 1 . ARG 75 75 51939 1 . ALA 76 76 51939 1 . GLU 77 77 51939 1 . LYS 78 78 51939 1 . SER 79 79 51939 1 . LYS 80 80 51939 1 . LEU 81 81 51939 1 . THR 82 82 51939 1 . GLY 83 83 51939 1 . THR 84 84 51939 1 . ARG 85 85 51939 1 . GLN 86 86 51939 1 . ASN 87 87 51939 1 . HIS 88 88 51939 1 . SER 89 89 51939 1 . PHE 90 90 51939 1 . ILE 91 91 51939 1 . TRP 92 92 51939 1 . SER 93 93 51939 1 . GLY 94 94 51939 1 . ALA 95 95 51939 1 . SER 96 96 51939 1 . PHE 97 97 51939 1 . ASP 98 98 51939 1 . LEU 99 99 51939 1 . SER 100 100 51939 1 . PRO 101 101 51939 1 . GLY 102 102 51939 1 . LEU 103 103 51939 1 . GLN 104 104 51939 1 . ARG 105 105 51939 1 . ILE 106 106 51939 1 . LEU 107 107 51939 1 . ASP 108 108 51939 1 . LYS 109 109 51939 1 . VAL 110 110 51939 1 . SER 111 111 51939 1 . SER 112 112 51939 1 . PRO 113 113 51939 1 . LEU 114 114 51939 1 . GLU 115 115 51939 1 . ASN 116 116 51939 1 . GLU 117 117 51939 1 . LYS 118 118 51939 1 . LEU 119 119 51939 1 . LYS 120 120 51939 1 . SER 121 121 51939 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 51939 _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 . . . . . . . . . . . . . 51939 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 51939 _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 . . pET-22b . . . 51939 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51939 _Sample.ID 1 _Sample.Name 'Human Polymerase Theta MOTIF 2' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Human Polymerase Theta MOTIF 2' '[U-95% 13C; U-95% 15N]' . . 1 $entity_1 . . 300 . . uM . . . . 51939 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 51939 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'NMR Buffer' _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' 0.05 . M 51939 1 pH 7 . pH 51939 1 pressure 1 . atm 51939 1 temperature 283 . K 51939 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51939 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version 3.1.0 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51939 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 51939 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '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 51939 _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 yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51939 1 2 '3D CBCA(CO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51939 1 3 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51939 1 4 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51939 1 5 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51939 1 6 '3D HNCACO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51939 1 7 '3D HNCANNH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51939 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 51939 _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 external indirect . . . . . . 51939 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 51939 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect . . . . . . 51939 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 51939 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Backbone assignment of human Polymerase Theta Motif 2' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 51939 1 2 '3D CBCA(CO)NH' . . . 51939 1 3 '3D HNCA' . . . 51939 1 4 '3D HNCACB' . . . 51939 1 5 '3D HNCO' . . . 51939 1 6 '3D HNCACO' . . . 51939 1 7 '3D HNCANNH' . . . 51939 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 . . 51939 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 3 3 GLN H H 1 8.74805623402525 . . . . . . . . 3 Q H . 51939 1 2 . 1 . 1 3 3 GLN C C 13 175.57945564265 . . . . . . . . 3 Q C . 51939 1 3 . 1 . 1 3 3 GLN CA C 13 55.6669988808905 . . . . . . . . 3 Q CA . 51939 1 4 . 1 . 1 3 3 GLN CB C 13 29.1072805505246 . . . . . . . . 3 Q CB . 51939 1 5 . 1 . 1 3 3 GLN N N 15 121.504438709967 . . . . . . . . 3 Q N . 51939 1 6 . 1 . 1 4 4 ASP H H 1 8.53415389836395 . . . . . . . . 4 D H . 51939 1 7 . 1 . 1 4 4 ASP CB C 13 40.7663938831538 . . . . . . . . 4 D CB . 51939 1 8 . 1 . 1 4 4 ASP N N 15 121.723049586119 . . . . . . . . 4 D N . 51939 1 9 . 1 . 1 5 5 THR H H 1 8.17484227264639 . . . . . . . . 5 T H . 51939 1 10 . 1 . 1 5 5 THR C C 13 174.648504635319 . . . . . . . . 5 T C . 51939 1 11 . 1 . 1 5 5 THR CA C 13 61.9184806514531 . . . . . . . . 5 T CA . 51939 1 12 . 1 . 1 5 5 THR N N 15 114.333870219099 . . . . . . . . 5 T N . 51939 1 13 . 1 . 1 6 6 HIS H H 1 8.45743081007968 . . . . . . . . 6 H H . 51939 1 14 . 1 . 1 6 6 HIS C C 13 175.038480129093 . . . . . . . . 6 H C . 51939 1 15 . 1 . 1 6 6 HIS CA C 13 56.0930562261492 . . . . . . . . 6 H CA . 51939 1 16 . 1 . 1 6 6 HIS CB C 13 29.1273105219007 . . . . . . . . 6 H CB . 51939 1 17 . 1 . 1 6 6 HIS N N 15 121.0742856474 . . . . . . . . 6 H N . 51939 1 18 . 1 . 1 7 7 GLN C C 13 175.923135183278 . . . . . . . . 7 Q C . 51939 1 19 . 1 . 1 7 7 GLN CA C 13 55.4329119843896 . . . . . . . . 7 Q CA . 51939 1 20 . 1 . 1 7 7 GLN CB C 13 29.0423509143293 . . . . . . . . 7 Q CB . 51939 1 21 . 1 . 1 8 8 GLN H H 1 8.58403194299691 . . . . . . . . 8 Q H . 51939 1 22 . 1 . 1 8 8 GLN C C 13 176.152782597579 . . . . . . . . 8 Q C . 51939 1 23 . 1 . 1 8 8 GLN CA C 13 55.7255612565205 . . . . . . . . 8 Q CA . 51939 1 24 . 1 . 1 8 8 GLN CB C 13 29.2313282489777 . . . . . . . . 8 Q CB . 51939 1 25 . 1 . 1 8 8 GLN N N 15 122.394255406842 . . . . . . . . 8 Q N . 51939 1 26 . 1 . 1 9 9 LEU H H 1 8.46949453143119 . . . . . . . . 9 L H . 51939 1 27 . 1 . 1 9 9 LEU C C 13 177.458795278608 . . . . . . . . 9 L C . 51939 1 28 . 1 . 1 9 9 LEU CA C 13 55.4747715415433 . . . . . . . . 9 L CA . 51939 1 29 . 1 . 1 9 9 LEU CB C 13 41.4041039608419 . . . . . . . . 9 L CB . 51939 1 30 . 1 . 1 9 9 LEU N N 15 123.843500780958 . . . . . . . . 9 L N . 51939 1 31 . 1 . 1 10 10 THR H H 1 8.23098715778384 . . . . . . . . 10 T H . 51939 1 32 . 1 . 1 10 10 THR C C 13 174.148334819824 . . . . . . . . 10 T C . 51939 1 33 . 1 . 1 10 10 THR CA C 13 61.5953073156998 . . . . . . . . 10 T CA . 51939 1 34 . 1 . 1 10 10 THR N N 15 115.300517972676 . . . . . . . . 10 T N . 51939 1 35 . 1 . 1 11 11 GLN H H 1 8.50736994112836 . . . . . . . . 11 Q H . 51939 1 36 . 1 . 1 11 11 GLN C C 13 175.654027784243 . . . . . . . . 11 Q C . 51939 1 37 . 1 . 1 11 11 GLN CA C 13 55.4270641468465 . . . . . . . . 11 Q CA . 51939 1 38 . 1 . 1 11 11 GLN N N 15 123.096032758362 . . . . . . . . 11 Q N . 51939 1 39 . 1 . 1 12 12 SER H H 1 8.537873344574 . . . . . . . . 12 S H . 51939 1 40 . 1 . 1 12 12 SER C C 13 174.092090963386 . . . . . . . . 12 S C . 51939 1 41 . 1 . 1 12 12 SER CA C 13 57.9864377849735 . . . . . . . . 12 S CA . 51939 1 42 . 1 . 1 12 12 SER CB C 13 63.2885909044251 . . . . . . . . 12 S CB . 51939 1 43 . 1 . 1 12 12 SER N N 15 117.668928005332 . . . . . . . . 12 S N . 51939 1 44 . 1 . 1 13 13 ASN H H 1 8.63068937496271 . . . . . . . . 13 N H . 51939 1 45 . 1 . 1 13 13 ASN C C 13 174.757982576091 . . . . . . . . 13 N C . 51939 1 46 . 1 . 1 13 13 ASN CA C 13 53.0756119365634 . . . . . . . . 13 N CA . 51939 1 47 . 1 . 1 13 13 ASN CB C 13 38.3875579833984 . . . . . . . . 13 N CB . 51939 1 48 . 1 . 1 13 13 ASN N N 15 121.081733799763 . . . . . . . . 13 N N . 51939 1 49 . 1 . 1 14 14 ASP H H 1 8.11448100598372 . . . . . . . . 14 D H . 51939 1 50 . 1 . 1 14 14 ASP C C 13 176.634680325165 . . . . . . . . 14 D C . 51939 1 51 . 1 . 1 14 14 ASP CA C 13 55.0836977213621 . . . . . . . . 14 D CA . 51939 1 52 . 1 . 1 14 14 ASP CB C 13 41.5668492391706 . . . . . . . . 14 D CB . 51939 1 53 . 1 . 1 14 14 ASP N N 15 122.065802698314 . . . . . . . . 14 D N . 51939 1 54 . 1 . 1 15 15 GLU H H 1 8.50847837795011 . . . . . . . . 15 E H . 51939 1 55 . 1 . 1 15 15 GLU C C 13 176.475278716534 . . . . . . . . 15 E C . 51939 1 56 . 1 . 1 15 15 GLU CA C 13 56.6213342575356 . . . . . . . . 15 E CA . 51939 1 57 . 1 . 1 15 15 GLU N N 15 121.731859242611 . . . . . . . . 15 E N . 51939 1 58 . 1 . 1 16 16 SER H H 1 8.40888749414737 . . . . . . . . 16 S H . 51939 1 59 . 1 . 1 16 16 SER C C 13 174.253608043655 . . . . . . . . 16 S C . 51939 1 60 . 1 . 1 16 16 SER CA C 13 58.6381345861591 . . . . . . . . 16 S CA . 51939 1 61 . 1 . 1 16 16 SER CB C 13 63.0713813304901 . . . . . . . . 16 S CB . 51939 1 62 . 1 . 1 16 16 SER N N 15 116.757983086264 . . . . . . . . 16 S N . 51939 1 63 . 1 . 1 17 17 ILE H H 1 8.02053284213791 . . . . . . . . 17 I H . 51939 1 64 . 1 . 1 17 17 ILE C C 13 175.663837656379 . . . . . . . . 17 I C . 51939 1 65 . 1 . 1 17 17 ILE CA C 13 60.9735875744373 . . . . . . . . 17 I CA . 51939 1 66 . 1 . 1 17 17 ILE CB C 13 37.9139124415815 . . . . . . . . 17 I CB . 51939 1 67 . 1 . 1 17 17 ILE N N 15 122.975519503486 . . . . . . . . 17 I N . 51939 1 68 . 1 . 1 18 18 ILE H H 1 8.18055169363155 . . . . . . . . 18 I H . 51939 1 69 . 1 . 1 18 18 ILE C C 13 177.140419574454 . . . . . . . . 18 I C . 51939 1 70 . 1 . 1 18 18 ILE CA C 13 60.4849345330149 . . . . . . . . 18 I CA . 51939 1 71 . 1 . 1 18 18 ILE CB C 13 38.0245677046478 . . . . . . . . 18 I CB . 51939 1 72 . 1 . 1 18 18 ILE N N 15 125.317807400895 . . . . . . . . 18 I N . 51939 1 73 . 1 . 1 19 19 PHE H H 1 8.469877335208 . . . . . . . . 19 F H . 51939 1 74 . 1 . 1 19 19 PHE C C 13 175.524924458936 . . . . . . . . 19 F C . 51939 1 75 . 1 . 1 19 19 PHE CA C 13 57.5604607514106 . . . . . . . . 19 F CA . 51939 1 76 . 1 . 1 19 19 PHE N N 15 125.62497986814 . . . . . . . . 19 F N . 51939 1 77 . 1 . 1 20 20 SER H H 1 8.31666353328574 . . . . . . . . 20 S H . 51939 1 78 . 1 . 1 20 20 SER C C 13 174.123996896669 . . . . . . . . 20 S C . 51939 1 79 . 1 . 1 20 20 SER CA C 13 57.6226303670555 . . . . . . . . 20 S CA . 51939 1 80 . 1 . 1 20 20 SER CB C 13 63.4857375938445 . . . . . . . . 20 S CB . 51939 1 81 . 1 . 1 20 20 SER N N 15 118.158246929872 . . . . . . . . 20 S N . 51939 1 82 . 1 . 1 21 21 GLU H H 1 8.52722498683466 . . . . . . . . 21 E H . 51939 1 83 . 1 . 1 21 21 GLU C C 13 176.53159849532 . . . . . . . . 21 E C . 51939 1 84 . 1 . 1 21 21 GLU CA C 13 56.6354092201218 . . . . . . . . 21 E CA . 51939 1 85 . 1 . 1 21 21 GLU CB C 13 29.4213682189584 . . . . . . . . 21 E CB . 51939 1 86 . 1 . 1 21 21 GLU N N 15 123.044454635462 . . . . . . . . 21 E N . 51939 1 87 . 1 . 1 22 22 MET H H 1 8.33325699944175 . . . . . . . . 22 M H . 51939 1 88 . 1 . 1 22 22 MET C C 13 176.022044943646 . . . . . . . . 22 M C . 51939 1 89 . 1 . 1 22 22 MET CA C 13 56.6594365742058 . . . . . . . . 22 M CA . 51939 1 90 . 1 . 1 22 22 MET CB C 13 31.9884018776938 . . . . . . . . 22 M CB . 51939 1 91 . 1 . 1 22 22 MET N N 15 120.514283581871 . . . . . . . . 22 M N . 51939 1 92 . 1 . 1 23 23 ASP H H 1 8.3335445946952 . . . . . . . . 23 D H . 51939 1 93 . 1 . 1 23 23 ASP C C 13 176.166374575347 . . . . . . . . 23 D C . 51939 1 94 . 1 . 1 23 23 ASP CA C 13 54.2381237521768 . . . . . . . . 23 D CA . 51939 1 95 . 1 . 1 23 23 ASP N N 15 121.245533380797 . . . . . . . . 23 D N . 51939 1 96 . 1 . 1 24 24 SER H H 1 8.23204005866689 . . . . . . . . 24 S H . 51939 1 97 . 1 . 1 24 24 SER C C 13 174.477942117956 . . . . . . . . 24 S C . 51939 1 98 . 1 . 1 24 24 SER CA C 13 58.3589110858738 . . . . . . . . 24 S CA . 51939 1 99 . 1 . 1 24 24 SER N N 15 115.960496128665 . . . . . . . . 24 S N . 51939 1 100 . 1 . 1 25 25 VAL H H 1 8.16880802431136 . . . . . . . . 25 V H . 51939 1 101 . 1 . 1 25 25 VAL C C 13 176.044500380754 . . . . . . . . 25 V C . 51939 1 102 . 1 . 1 25 25 VAL CA C 13 62.4244831949472 . . . . . . . . 25 V CA . 51939 1 103 . 1 . 1 25 25 VAL CB C 13 32.1266184505075 . . . . . . . . 25 V CB . 51939 1 104 . 1 . 1 25 25 VAL N N 15 122.116125389513 . . . . . . . . 25 V N . 51939 1 105 . 1 . 1 26 26 GLN H H 1 8.4637997515464 . . . . . . . . 26 Q H . 51939 1 106 . 1 . 1 26 26 GLN C C 13 175.814897574484 . . . . . . . . 26 Q C . 51939 1 107 . 1 . 1 26 26 GLN CA C 13 55.3972621895373 . . . . . . . . 26 Q CA . 51939 1 108 . 1 . 1 26 26 GLN CB C 13 29.0807170458138 . . . . . . . . 26 Q CB . 51939 1 109 . 1 . 1 26 26 GLN N N 15 123.902445692406 . . . . . . . . 26 Q N . 51939 1 110 . 1 . 1 27 27 MET H H 1 8.50327361889343 . . . . . . . . 27 M H . 51939 1 111 . 1 . 1 27 27 MET C C 13 175.975935838185 . . . . . . . . 27 M C . 51939 1 112 . 1 . 1 27 27 MET CA C 13 55.5454861223698 . . . . . . . . 27 M CA . 51939 1 113 . 1 . 1 27 27 MET N N 15 122.764292525136 . . . . . . . . 27 M N . 51939 1 114 . 1 . 1 28 28 VAL H H 1 8.24870162609985 . . . . . . . . 28 V H . 51939 1 115 . 1 . 1 28 28 VAL C C 13 175.943920822814 . . . . . . . . 28 V C . 51939 1 116 . 1 . 1 28 28 VAL CA C 13 62.1477501541376 . . . . . . . . 28 V CA . 51939 1 117 . 1 . 1 28 28 VAL N N 15 122.239844289505 . . . . . . . . 28 V N . 51939 1 118 . 1 . 1 29 29 GLU H H 1 8.5504569109663 . . . . . . . . 29 E H . 51939 1 119 . 1 . 1 29 29 GLU C C 13 175.833941480145 . . . . . . . . 29 E C . 51939 1 120 . 1 . 1 29 29 GLU CA C 13 56.2853892818093 . . . . . . . . 29 E CA . 51939 1 121 . 1 . 1 29 29 GLU CB C 13 29.7261739484966 . . . . . . . . 29 E CB . 51939 1 122 . 1 . 1 29 29 GLU N N 15 125.071064373658 . . . . . . . . 29 E N . 51939 1 123 . 1 . 1 30 30 ALA H H 1 8.41560731294531 . . . . . . . . 30 A H . 51939 1 124 . 1 . 1 30 30 ALA C C 13 177.465183110579 . . . . . . . . 30 A C . 51939 1 125 . 1 . 1 30 30 ALA CA C 13 52.077513743192 . . . . . . . . 30 A CA . 51939 1 126 . 1 . 1 30 30 ALA CB C 13 18.6604707911611 . . . . . . . . 30 A CB . 51939 1 127 . 1 . 1 30 30 ALA N N 15 125.621650344257 . . . . . . . . 30 A N . 51939 1 128 . 1 . 1 31 31 LEU H H 1 8.32881914531433 . . . . . . . . 31 L H . 51939 1 129 . 1 . 1 31 31 LEU C C 13 176.978369822493 . . . . . . . . 31 L C . 51939 1 130 . 1 . 1 31 31 LEU CA C 13 54.8358600679785 . . . . . . . . 31 L CA . 51939 1 131 . 1 . 1 31 31 LEU CB C 13 41.1703222449869 . . . . . . . . 31 L CB . 51939 1 132 . 1 . 1 31 31 LEU N N 15 121.667196053071 . . . . . . . . 31 L N . 51939 1 133 . 1 . 1 32 32 ASP H H 1 8.33364974372307 . . . . . . . . 32 D H . 51939 1 134 . 1 . 1 32 32 ASP C C 13 175.64141346002 . . . . . . . . 32 D C . 51939 1 135 . 1 . 1 32 32 ASP CA C 13 54.0098223565146 . . . . . . . . 32 D CA . 51939 1 136 . 1 . 1 32 32 ASP CB C 13 40.8561831805855 . . . . . . . . 32 D CB . 51939 1 137 . 1 . 1 32 32 ASP N N 15 120.407083055204 . . . . . . . . 32 D N . 51939 1 138 . 1 . 1 33 33 ASN H H 1 8.3467806399796 . . . . . . . . 33 N H . 51939 1 139 . 1 . 1 33 33 ASN C C 13 174.950909707695 . . . . . . . . 33 N C . 51939 1 140 . 1 . 1 33 33 ASN CA C 13 53.0096451030113 . . . . . . . . 33 N CA . 51939 1 141 . 1 . 1 33 33 ASN CB C 13 38.3804237516597 . . . . . . . . 33 N CB . 51939 1 142 . 1 . 1 33 33 ASN N N 15 118.905699631731 . . . . . . . . 33 N N . 51939 1 143 . 1 . 1 34 34 VAL H H 1 8.0787218883778 . . . . . . . . 34 V H . 51939 1 144 . 1 . 1 34 34 VAL C C 13 175.561446872889 . . . . . . . . 34 V C . 51939 1 145 . 1 . 1 34 34 VAL CA C 13 62.0285839137311 . . . . . . . . 34 V CA . 51939 1 146 . 1 . 1 34 34 VAL N N 15 119.842783637522 . . . . . . . . 34 V N . 51939 1 147 . 1 . 1 35 35 ASP H H 1 8.45990388309147 . . . . . . . . 35 D H . 51939 1 148 . 1 . 1 35 35 ASP C C 13 176.152782597579 . . . . . . . . 35 D C . 51939 1 149 . 1 . 1 35 35 ASP CA C 13 54.186387591064 . . . . . . . . 35 D CA . 51939 1 150 . 1 . 1 35 35 ASP CB C 13 41.1221557855606 . . . . . . . . 35 D CB . 51939 1 151 . 1 . 1 35 35 ASP N N 15 123.900631341925 . . . . . . . . 35 D N . 51939 1 152 . 1 . 1 36 36 ILE H H 1 7.90146758308153 . . . . . . . . 36 I H . 51939 1 153 . 1 . 1 36 36 ILE CA C 13 60.6377215681132 . . . . . . . . 36 I CA . 51939 1 154 . 1 . 1 36 36 ILE N N 15 119.901872125167 . . . . . . . . 36 I N . 51939 1 155 . 1 . 1 37 37 PHE H H 1 8.33864158002271 . . . . . . . . 37 F H . 51939 1 156 . 1 . 1 37 37 PHE C C 13 173.411908141627 . . . . . . . . 37 F C . 51939 1 157 . 1 . 1 37 37 PHE CA C 13 55.287916500587 . . . . . . . . 37 F CA . 51939 1 158 . 1 . 1 37 37 PHE CB C 13 38.3054022807628 . . . . . . . . 37 F CB . 51939 1 159 . 1 . 1 37 37 PHE N N 15 125.040868144166 . . . . . . . . 37 F N . 51939 1 160 . 1 . 1 38 38 PRO C C 13 176.684356974739 . . . . . . . . 38 P C . 51939 1 161 . 1 . 1 38 38 PRO CA C 13 62.4714824734256 . . . . . . . . 38 P CA . 51939 1 162 . 1 . 1 38 38 PRO CB C 13 31.6633660383523 . . . . . . . . 38 P CB . 51939 1 163 . 1 . 1 39 39 VAL H H 1 8.35064016583611 . . . . . . . . 39 V H . 51939 1 164 . 1 . 1 39 39 VAL C C 13 176.146239516325 . . . . . . . . 39 V C . 51939 1 165 . 1 . 1 39 39 VAL CA C 13 62.2370448298752 . . . . . . . . 39 V CA . 51939 1 166 . 1 . 1 39 39 VAL CB C 13 31.9425989445299 . . . . . . . . 39 V CB . 51939 1 167 . 1 . 1 39 39 VAL N N 15 121.125359249991 . . . . . . . . 39 V N . 51939 1 168 . 1 . 1 40 40 GLN H H 1 8.5912163424855 . . . . . . . . 40 Q H . 51939 1 169 . 1 . 1 40 40 GLN C C 13 175.668409181759 . . . . . . . . 40 Q C . 51939 1 170 . 1 . 1 40 40 GLN CA C 13 55.4032629597932 . . . . . . . . 40 Q CA . 51939 1 171 . 1 . 1 40 40 GLN CB C 13 29.0338137745857 . . . . . . . . 40 Q CB . 51939 1 172 . 1 . 1 40 40 GLN N N 15 124.709194644358 . . . . . . . . 40 Q N . 51939 1 173 . 1 . 1 41 41 GLU H H 1 8.59767442502976 . . . . . . . . 41 E H . 51939 1 174 . 1 . 1 41 41 GLU C C 13 176.255666670316 . . . . . . . . 41 E C . 51939 1 175 . 1 . 1 41 41 GLU CA C 13 56.2395805599316 . . . . . . . . 41 E CA . 51939 1 176 . 1 . 1 41 41 GLU CB C 13 29.5886157695204 . . . . . . . . 41 E CB . 51939 1 177 . 1 . 1 41 41 GLU N N 15 123.478848872741 . . . . . . . . 41 E N . 51939 1 178 . 1 . 1 42 42 LYS H H 1 8.50599345502269 . . . . . . . . 42 K H . 51939 1 179 . 1 . 1 42 42 LYS C C 13 175.92671621684 . . . . . . . . 42 K C . 51939 1 180 . 1 . 1 42 42 LYS CA C 13 56.1518731880933 . . . . . . . . 42 K CA . 51939 1 181 . 1 . 1 42 42 LYS CB C 13 29.6048447452486 . . . . . . . . 42 K CB . 51939 1 182 . 1 . 1 42 42 LYS N N 15 122.451557130915 . . . . . . . . 42 K N . 51939 1 183 . 1 . 1 43 43 ASN H H 1 8.54304143705053 . . . . . . . . 43 N H . 51939 1 184 . 1 . 1 43 43 ASN C C 13 174.7388241251 . . . . . . . . 43 N C . 51939 1 185 . 1 . 1 43 43 ASN CA C 13 52.9164655376226 . . . . . . . . 43 N CA . 51939 1 186 . 1 . 1 43 43 ASN N N 15 119.570590012327 . . . . . . . . 43 N N . 51939 1 187 . 1 . 1 44 44 HIS H H 1 8.36759519862567 . . . . . . . . 44 H H . 51939 1 188 . 1 . 1 44 44 HIS C C 13 175.017149915919 . . . . . . . . 44 H C . 51939 1 189 . 1 . 1 44 44 HIS CA C 13 55.6629292112775 . . . . . . . . 44 H CA . 51939 1 190 . 1 . 1 44 44 HIS CB C 13 29.7386590000242 . . . . . . . . 44 H CB . 51939 1 191 . 1 . 1 44 44 HIS N N 15 120.541108313326 . . . . . . . . 44 H N . 51939 1 192 . 1 . 1 45 45 THR H H 1 8.23765135173269 . . . . . . . . 45 T H . 51939 1 193 . 1 . 1 45 45 THR C C 13 173.836226610467 . . . . . . . . 45 T C . 51939 1 194 . 1 . 1 45 45 THR CA C 13 61.8984771026298 . . . . . . . . 45 T CA . 51939 1 195 . 1 . 1 45 45 THR N N 15 117.070615429162 . . . . . . . . 45 T N . 51939 1 196 . 1 . 1 46 46 VAL H H 1 8.3309794179847 . . . . . . . . 46 V H . 51939 1 197 . 1 . 1 46 46 VAL C C 13 175.732804036699 . . . . . . . . 46 V C . 51939 1 198 . 1 . 1 46 46 VAL N N 15 124.251317877502 . . . . . . . . 46 V N . 51939 1 199 . 1 . 1 47 47 VAL H H 1 8.41795832618485 . . . . . . . . 47 V H . 51939 1 200 . 1 . 1 47 47 VAL CA C 13 61.8883113929381 . . . . . . . . 47 V CA . 51939 1 201 . 1 . 1 47 47 VAL CB C 13 32.3878861023113 . . . . . . . . 47 V CB . 51939 1 202 . 1 . 1 47 47 VAL N N 15 125.748809111553 . . . . . . . . 47 V N . 51939 1 203 . 1 . 1 48 48 SER H H 1 8.56365218037084 . . . . . . . . 48 S H . 51939 1 204 . 1 . 1 48 48 SER C C 13 172.438313856721 . . . . . . . . 48 S C . 51939 1 205 . 1 . 1 48 48 SER CA C 13 55.9965717755258 . . . . . . . . 48 S CA . 51939 1 206 . 1 . 1 48 48 SER CB C 13 62.9952901899815 . . . . . . . . 48 S CB . 51939 1 207 . 1 . 1 48 48 SER N N 15 122.094555954174 . . . . . . . . 48 S N . 51939 1 208 . 1 . 1 50 50 ARG C C 13 175.971248589456 . . . . . . . . 50 R C . 51939 1 209 . 1 . 1 50 50 ARG CB C 13 30.4388114064932 . . . . . . . . 50 R CB . 51939 1 210 . 1 . 1 51 51 ALA H H 1 8.37914513456635 . . . . . . . . 51 A H . 51939 1 211 . 1 . 1 51 51 ALA C C 13 177.30731792897 . . . . . . . . 51 A C . 51939 1 212 . 1 . 1 51 51 ALA N N 15 125.653071115068 . . . . . . . . 51 A N . 51939 1 213 . 1 . 1 52 52 LEU H H 1 8.27352384547987 . . . . . . . . 52 L H . 51939 1 214 . 1 . 1 52 52 LEU C C 13 177.31481346488 . . . . . . . . 52 L C . 51939 1 215 . 1 . 1 52 52 LEU CA C 13 55.033731456846 . . . . . . . . 52 L CA . 51939 1 216 . 1 . 1 52 52 LEU CB C 13 41.0881640613079 . . . . . . . . 52 L CB . 51939 1 217 . 1 . 1 52 52 LEU N N 15 121.524978829946 . . . . . . . . 52 L N . 51939 1 218 . 1 . 1 53 53 GLU H H 1 8.43464537608511 . . . . . . . . 53 E H . 51939 1 219 . 1 . 1 53 53 GLU C C 13 176.138915574178 . . . . . . . . 53 E C . 51939 1 220 . 1 . 1 53 53 GLU CA C 13 56.1094911945984 . . . . . . . . 53 E CA . 51939 1 221 . 1 . 1 53 53 GLU CB C 13 29.7374523412436 . . . . . . . . 53 E CB . 51939 1 222 . 1 . 1 53 53 GLU N N 15 121.635882021204 . . . . . . . . 53 E N . 51939 1 223 . 1 . 1 54 54 LEU H H 1 8.31377161522193 . . . . . . . . 54 L H . 51939 1 224 . 1 . 1 54 54 LEU C C 13 177.067170621801 . . . . . . . . 54 L C . 51939 1 225 . 1 . 1 54 54 LEU CA C 13 54.7010797510544 . . . . . . . . 54 L CA . 51939 1 226 . 1 . 1 54 54 LEU CB C 13 41.7427730374038 . . . . . . . . 54 L CB . 51939 1 227 . 1 . 1 54 54 LEU N N 15 123.276233533277 . . . . . . . . 54 L N . 51939 1 228 . 1 . 1 55 55 SER H H 1 8.297254542078 . . . . . . . . 55 S H . 51939 1 229 . 1 . 1 55 55 SER C C 13 173.614244315308 . . . . . . . . 55 S C . 51939 1 230 . 1 . 1 55 55 SER CA C 13 57.8139868241269 . . . . . . . . 55 S CA . 51939 1 231 . 1 . 1 55 55 SER N N 15 116.556748114801 . . . . . . . . 55 S N . 51939 1 232 . 1 . 1 56 56 ASP H H 1 8.39881445647655 . . . . . . . . 56 D H . 51939 1 233 . 1 . 1 56 56 ASP C C 13 174.137629076838 . . . . . . . . 56 D C . 51939 1 234 . 1 . 1 56 56 ASP CA C 13 54.2195462672971 . . . . . . . . 56 D CA . 51939 1 235 . 1 . 1 56 56 ASP CB C 13 40.5594730004668 . . . . . . . . 56 D CB . 51939 1 236 . 1 . 1 56 56 ASP N N 15 123.755971325307 . . . . . . . . 56 D N . 51939 1 237 . 1 . 1 57 57 PRO C C 13 175.745240642689 . . . . . . . . 57 P C . 51939 1 238 . 1 . 1 57 57 PRO CA C 13 55.4675274929032 . . . . . . . . 57 P CA . 51939 1 239 . 1 . 1 57 57 PRO CB C 13 29.1404266692698 . . . . . . . . 57 P CB . 51939 1 240 . 1 . 1 58 58 VAL H H 1 8.35973553091489 . . . . . . . . 58 V H . 51939 1 241 . 1 . 1 58 58 VAL C C 13 176.200979006303 . . . . . . . . 58 V C . 51939 1 242 . 1 . 1 58 58 VAL CA C 13 62.4532302605609 . . . . . . . . 58 V CA . 51939 1 243 . 1 . 1 58 58 VAL CB C 13 31.9545676112175 . . . . . . . . 58 V CB . 51939 1 244 . 1 . 1 58 58 VAL N N 15 120.962162171905 . . . . . . . . 58 V N . 51939 1 245 . 1 . 1 59 59 LEU H H 1 8.32874383868978 . . . . . . . . 59 L H . 51939 1 246 . 1 . 1 59 59 LEU C C 13 176.691143423319 . . . . . . . . 59 L C . 51939 1 247 . 1 . 1 59 59 LEU CA C 13 54.5697383340448 . . . . . . . . 59 L CA . 51939 1 248 . 1 . 1 59 59 LEU N N 15 126.026256676261 . . . . . . . . 59 L N . 51939 1 249 . 1 . 1 60 60 ASP H H 1 8.33393391310165 . . . . . . . . 60 D H . 51939 1 250 . 1 . 1 60 60 ASP C C 13 176.145903290715 . . . . . . . . 60 D C . 51939 1 251 . 1 . 1 60 60 ASP CA C 13 53.919607874006 . . . . . . . . 60 D CA . 51939 1 252 . 1 . 1 60 60 ASP CB C 13 41.1324400771409 . . . . . . . . 60 D CB . 51939 1 253 . 1 . 1 60 60 ASP N N 15 121.493623719112 . . . . . . . . 60 D N . 51939 1 254 . 1 . 1 62 62 HIS C C 13 175.031827822328 . . . . . . . . 62 H C . 51939 1 255 . 1 . 1 62 62 HIS CA C 13 56.3795435614884 . . . . . . . . 62 H CA . 51939 1 256 . 1 . 1 63 63 HIS H H 1 8.36592890753915 . . . . . . . . 63 H H . 51939 1 257 . 1 . 1 63 63 HIS C C 13 174.832974746823 . . . . . . . . 63 H C . 51939 1 258 . 1 . 1 63 63 HIS CA C 13 56.0150276133791 . . . . . . . . 63 H CA . 51939 1 259 . 1 . 1 63 63 HIS CB C 13 29.5845676809549 . . . . . . . . 63 H CB . 51939 1 260 . 1 . 1 63 63 HIS N N 15 121.074236198697 . . . . . . . . 63 H N . 51939 1 261 . 1 . 1 64 64 GLN H H 1 8.57770865246291 . . . . . . . . 64 Q H . 51939 1 262 . 1 . 1 64 64 GLN C C 13 176.165020604618 . . . . . . . . 64 Q C . 51939 1 263 . 1 . 1 64 64 GLN CA C 13 55.8902835417539 . . . . . . . . 64 Q CA . 51939 1 264 . 1 . 1 64 64 GLN CB C 13 29.1499211322516 . . . . . . . . 64 Q CB . 51939 1 265 . 1 . 1 64 64 GLN N N 15 122.071989256839 . . . . . . . . 64 Q N . 51939 1 266 . 1 . 1 65 65 GLY H H 1 8.57745670734698 . . . . . . . . 65 G H . 51939 1 267 . 1 . 1 65 65 GLY C C 13 173.777005235664 . . . . . . . . 65 G C . 51939 1 268 . 1 . 1 65 65 GLY CA C 13 44.9329189469572 . . . . . . . . 65 G CA . 51939 1 269 . 1 . 1 65 65 GLY N N 15 110.532473769739 . . . . . . . . 65 G N . 51939 1 270 . 1 . 1 66 66 ASP H H 1 8.36207098443209 . . . . . . . . 66 D H . 51939 1 271 . 1 . 1 66 66 ASP C C 13 176.46528716106 . . . . . . . . 66 D C . 51939 1 272 . 1 . 1 66 66 ASP CA C 13 54.1719107422978 . . . . . . . . 66 D CA . 51939 1 273 . 1 . 1 66 66 ASP CB C 13 40.8047296926379 . . . . . . . . 66 D CB . 51939 1 274 . 1 . 1 66 66 ASP N N 15 120.536338442615 . . . . . . . . 66 D N . 51939 1 275 . 1 . 1 67 67 GLN H H 1 8.33280078139311 . . . . . . . . 67 Q H . 51939 1 276 . 1 . 1 67 67 GLN C C 13 175.641515309922 . . . . . . . . 67 Q C . 51939 1 277 . 1 . 1 67 67 GLN CA C 13 53.9483558898792 . . . . . . . . 67 Q CA . 51939 1 278 . 1 . 1 67 67 GLN CB C 13 29.2965736798942 . . . . . . . . 67 Q CB . 51939 1 279 . 1 . 1 67 67 GLN N N 15 120.322897073118 . . . . . . . . 67 Q N . 51939 1 280 . 1 . 1 68 68 ASP H H 1 8.4616322757941 . . . . . . . . 68 D H . 51939 1 281 . 1 . 1 68 68 ASP C C 13 176.556169192772 . . . . . . . . 68 D C . 51939 1 282 . 1 . 1 68 68 ASP CA C 13 54.1506465161219 . . . . . . . . 68 D CA . 51939 1 283 . 1 . 1 68 68 ASP CB C 13 40.8537882715464 . . . . . . . . 68 D CB . 51939 1 284 . 1 . 1 68 68 ASP N N 15 121.573618309362 . . . . . . . . 68 D N . 51939 1 285 . 1 . 1 69 69 GLY H H 1 8.4798757984686 . . . . . . . . 69 G H . 51939 1 286 . 1 . 1 69 69 GLY C C 13 174.760836450323 . . . . . . . . 69 G C . 51939 1 287 . 1 . 1 69 69 GLY N N 15 109.836081966304 . . . . . . . . 69 G N . 51939 1 288 . 1 . 1 70 70 GLY H H 1 8.41204972216248 . . . . . . . . 70 G H . 51939 1 289 . 1 . 1 70 70 GLY C C 13 173.864471736178 . . . . . . . . 70 G C . 51939 1 290 . 1 . 1 70 70 GLY CA C 13 45.0797821309423 . . . . . . . . 70 G CA . 51939 1 291 . 1 . 1 70 70 GLY N N 15 109.035288607588 . . . . . . . . 70 G N . 51939 1 292 . 1 . 1 71 71 ASP H H 1 8.45059750612342 . . . . . . . . 71 D H . 51939 1 293 . 1 . 1 71 71 ASP HA H 1 8.46148017607629 . . . . . . . . 71 D HA . 51939 1 294 . 1 . 1 71 71 ASP C C 13 176.446256943047 . . . . . . . . 71 D C . 51939 1 295 . 1 . 1 71 71 ASP CA C 13 54.0616811050568 . . . . . . . . 71 D CA . 51939 1 296 . 1 . 1 71 71 ASP CB C 13 40.8658282496035 . . . . . . . . 71 D CB . 51939 1 297 . 1 . 1 71 71 ASP N N 15 120.466529484844 . . . . . . . . 71 D N . 51939 1 298 . 1 . 1 72 72 GLN H H 1 8.5205282448405 . . . . . . . . 72 Q H . 51939 1 299 . 1 . 1 72 72 GLN C C 13 175.935050173895 . . . . . . . . 72 Q C . 51939 1 300 . 1 . 1 72 72 GLN CA C 13 55.7648474834859 . . . . . . . . 72 Q CA . 51939 1 301 . 1 . 1 72 72 GLN CB C 13 28.8392381798476 . . . . . . . . 72 Q CB . 51939 1 302 . 1 . 1 72 72 GLN N N 15 120.426182222959 . . . . . . . . 72 Q N . 51939 1 303 . 1 . 1 73 73 ASP H H 1 8.42042941187405 . . . . . . . . 73 D H . 51939 1 304 . 1 . 1 73 73 ASP C C 13 176.647707885131 . . . . . . . . 73 D C . 51939 1 305 . 1 . 1 73 73 ASP CA C 13 54.4845893029123 . . . . . . . . 73 D CA . 51939 1 306 . 1 . 1 73 73 ASP CB C 13 40.797803753987 . . . . . . . . 73 D CB . 51939 1 307 . 1 . 1 73 73 ASP N N 15 121.37780400671 . . . . . . . . 73 D N . 51939 1 308 . 1 . 1 74 74 GLU H H 1 8.52469321080526 . . . . . . . . 74 E H . 51939 1 309 . 1 . 1 74 74 GLU C C 13 176.986508544534 . . . . . . . . 74 E C . 51939 1 310 . 1 . 1 74 74 GLU CA C 13 57.1128077339381 . . . . . . . . 74 E CA . 51939 1 311 . 1 . 1 74 74 GLU CB C 13 29.5983716771007 . . . . . . . . 74 E CB . 51939 1 312 . 1 . 1 74 74 GLU N N 15 122.336282187667 . . . . . . . . 74 E N . 51939 1 313 . 1 . 1 75 75 ARG C C 13 176.608304848461 . . . . . . . . 75 R C . 51939 1 314 . 1 . 1 75 75 ARG CA C 13 56.3465221434848 . . . . . . . . 75 R CA . 51939 1 315 . 1 . 1 75 75 ARG CB C 13 29.8784393407404 . . . . . . . . 75 R CB . 51939 1 316 . 1 . 1 76 76 ALA H H 1 8.20981614167652 . . . . . . . . 76 A H . 51939 1 317 . 1 . 1 76 76 ALA C C 13 178.141400874592 . . . . . . . . 76 A C . 51939 1 318 . 1 . 1 76 76 ALA CA C 13 52.7240598673003 . . . . . . . . 76 A CA . 51939 1 319 . 1 . 1 76 76 ALA CB C 13 18.6381865628064 . . . . . . . . 76 A CB . 51939 1 320 . 1 . 1 76 76 ALA N N 15 124.195660868089 . . . . . . . . 76 A N . 51939 1 321 . 1 . 1 77 77 GLU H H 1 8.39926798328994 . . . . . . . . 77 E H . 51939 1 322 . 1 . 1 77 77 GLU C C 13 177.021699600853 . . . . . . . . 77 E C . 51939 1 323 . 1 . 1 77 77 GLU CA C 13 56.6698898524046 . . . . . . . . 77 E CA . 51939 1 324 . 1 . 1 77 77 GLU N N 15 119.985223544975 . . . . . . . . 77 E N . 51939 1 325 . 1 . 1 78 78 LYS H H 1 8.35096097914864 . . . . . . . . 78 K H . 51939 1 326 . 1 . 1 78 78 LYS C C 13 177.218083037529 . . . . . . . . 78 K C . 51939 1 327 . 1 . 1 78 78 LYS CA C 13 56.8661508318037 . . . . . . . . 78 K CA . 51939 1 328 . 1 . 1 78 78 LYS CB C 13 40.7722044251859 . . . . . . . . 78 K CB . 51939 1 329 . 1 . 1 78 78 LYS N N 15 121.368541480631 . . . . . . . . 78 K N . 51939 1 330 . 1 . 1 79 79 SER H H 1 8.27733636333551 . . . . . . . . 79 S H . 51939 1 331 . 1 . 1 79 79 SER CA C 13 58.4728177678417 . . . . . . . . 79 S CA . 51939 1 332 . 1 . 1 79 79 SER N N 15 116.034509334945 . . . . . . . . 79 S N . 51939 1 333 . 1 . 1 80 80 LYS H H 1 8.23636170902045 . . . . . . . . 80 K H . 51939 1 334 . 1 . 1 80 80 LYS C C 13 176.669071516953 . . . . . . . . 80 K C . 51939 1 335 . 1 . 1 80 80 LYS CA C 13 56.5504966620356 . . . . . . . . 80 K CA . 51939 1 336 . 1 . 1 80 80 LYS CB C 13 32.3626614101231 . . . . . . . . 80 K CB . 51939 1 337 . 1 . 1 80 80 LYS N N 15 122.897805801124 . . . . . . . . 80 K N . 51939 1 338 . 1 . 1 81 81 LEU H H 1 8.2043466632126 . . . . . . . . 81 L H . 51939 1 339 . 1 . 1 81 81 LEU C C 13 177.644473529421 . . . . . . . . 81 L C . 51939 1 340 . 1 . 1 81 81 LEU CA C 13 55.1694148629904 . . . . . . . . 81 L CA . 51939 1 341 . 1 . 1 81 81 LEU N N 15 122.005752574457 . . . . . . . . 81 L N . 51939 1 342 . 1 . 1 82 82 THR H H 1 8.10867395804804 . . . . . . . . 82 T H . 51939 1 343 . 1 . 1 82 82 THR C C 13 174.984711062163 . . . . . . . . 82 T C . 51939 1 344 . 1 . 1 82 82 THR CA C 13 61.7973773792386 . . . . . . . . 82 T CA . 51939 1 345 . 1 . 1 82 82 THR CB C 13 69.353472687304 . . . . . . . . 82 T CB . 51939 1 346 . 1 . 1 82 82 THR N N 15 113.98537510566 . . . . . . . . 82 T N . 51939 1 347 . 1 . 1 83 83 GLY H H 1 8.4282108234645 . . . . . . . . 83 G H . 51939 1 348 . 1 . 1 83 83 GLY C C 13 174.19972654054 . . . . . . . . 83 G C . 51939 1 349 . 1 . 1 83 83 GLY CA C 13 45.1407221667468 . . . . . . . . 83 G CA . 51939 1 350 . 1 . 1 83 83 GLY N N 15 111.069016382478 . . . . . . . . 83 G N . 51939 1 351 . 1 . 1 84 84 THR H H 1 8.18258229894643 . . . . . . . . 84 T H . 51939 1 352 . 1 . 1 84 84 THR C C 13 174.59991236683 . . . . . . . . 84 T C . 51939 1 353 . 1 . 1 84 84 THR CA C 13 61.7893198076636 . . . . . . . . 84 T CA . 51939 1 354 . 1 . 1 84 84 THR N N 15 114.071016764249 . . . . . . . . 84 T N . 51939 1 355 . 1 . 1 85 85 ARG H H 1 8.49683797487187 . . . . . . . . 85 R H . 51939 1 356 . 1 . 1 85 85 ARG CA C 13 56.0420218072832 . . . . . . . . 85 R CA . 51939 1 357 . 1 . 1 85 85 ARG N N 15 123.411613441331 . . . . . . . . 85 R N . 51939 1 358 . 1 . 1 86 86 GLN H H 1 8.47368040553486 . . . . . . . . 86 Q H . 51939 1 359 . 1 . 1 86 86 GLN C C 13 176.087858118117 . . . . . . . . 86 Q C . 51939 1 360 . 1 . 1 86 86 GLN CA C 13 56.5648012924939 . . . . . . . . 86 Q CA . 51939 1 361 . 1 . 1 86 86 GLN CB C 13 29.314391553402 . . . . . . . . 86 Q CB . 51939 1 362 . 1 . 1 86 86 GLN N N 15 121.37993310794 . . . . . . . . 86 Q N . 51939 1 363 . 1 . 1 87 87 ASN H H 1 8.44860086213365 . . . . . . . . 87 N H . 51939 1 364 . 1 . 1 87 87 ASN C C 13 174.684031827375 . . . . . . . . 87 N C . 51939 1 365 . 1 . 1 87 87 ASN CA C 13 56.5504389237612 . . . . . . . . 87 N CA . 51939 1 366 . 1 . 1 87 87 ASN N N 15 119.355941882579 . . . . . . . . 87 N N . 51939 1 367 . 1 . 1 88 88 HIS C C 13 177.062517208295 . . . . . . . . 88 H C . 51939 1 368 . 1 . 1 88 88 HIS CA C 13 56.3014266242972 . . . . . . . . 88 H CA . 51939 1 369 . 1 . 1 89 89 SER H H 1 8.32876101821072 . . . . . . . . 89 S H . 51939 1 370 . 1 . 1 89 89 SER C C 13 174.483668942237 . . . . . . . . 89 S C . 51939 1 371 . 1 . 1 89 89 SER CA C 13 58.4444244587794 . . . . . . . . 89 S CA . 51939 1 372 . 1 . 1 89 89 SER CB C 13 63.3696745485067 . . . . . . . . 89 S CB . 51939 1 373 . 1 . 1 89 89 SER N N 15 116.54006988232 . . . . . . . . 89 S N . 51939 1 374 . 1 . 1 91 91 ILE C C 13 174.934351731026 . . . . . . . . 91 I C . 51939 1 375 . 1 . 1 91 91 ILE CA C 13 60.2006526803598 . . . . . . . . 91 I CA . 51939 1 376 . 1 . 1 92 92 TRP H H 1 8.43893615058681 . . . . . . . . 92 W H . 51939 1 377 . 1 . 1 92 92 TRP C C 13 175.927540686237 . . . . . . . . 92 W C . 51939 1 378 . 1 . 1 92 92 TRP CA C 13 57.1049426142126 . . . . . . . . 92 W CA . 51939 1 379 . 1 . 1 92 92 TRP CB C 13 29.4980754703283 . . . . . . . . 92 W CB . 51939 1 380 . 1 . 1 92 92 TRP N N 15 126.404946382938 . . . . . . . . 92 W N . 51939 1 381 . 1 . 1 93 93 SER H H 1 8.24785017291368 . . . . . . . . 93 S H . 51939 1 382 . 1 . 1 93 93 SER C C 13 175.565442722756 . . . . . . . . 93 S C . 51939 1 383 . 1 . 1 93 93 SER CA C 13 57.8993702661246 . . . . . . . . 93 S CA . 51939 1 384 . 1 . 1 93 93 SER CB C 13 29.1520305555314 . . . . . . . . 93 S CB . 51939 1 385 . 1 . 1 93 93 SER N N 15 119.310800231625 . . . . . . . . 93 S N . 51939 1 386 . 1 . 1 94 94 GLY H H 1 7.41677272349729 . . . . . . . . 94 G H . 51939 1 387 . 1 . 1 94 94 GLY C C 13 173.3050922025 . . . . . . . . 94 G C . 51939 1 388 . 1 . 1 94 94 GLY CA C 13 44.8416943345219 . . . . . . . . 94 G CA . 51939 1 389 . 1 . 1 94 94 GLY N N 15 109.956143721816 . . . . . . . . 94 G N . 51939 1 390 . 1 . 1 95 95 ALA H H 1 8.0289930894919 . . . . . . . . 95 A H . 51939 1 391 . 1 . 1 95 95 ALA C C 13 177.513482942621 . . . . . . . . 95 A C . 51939 1 392 . 1 . 1 95 95 ALA CA C 13 52.0900026066229 . . . . . . . . 95 A CA . 51939 1 393 . 1 . 1 95 95 ALA CB C 13 19.0938773602247 . . . . . . . . 95 A CB . 51939 1 394 . 1 . 1 95 95 ALA N N 15 123.210345188586 . . . . . . . . 95 A N . 51939 1 395 . 1 . 1 96 96 SER H H 1 8.24832161546146 . . . . . . . . 96 S H . 51939 1 396 . 1 . 1 96 96 SER C C 13 174.015288165188 . . . . . . . . 96 S C . 51939 1 397 . 1 . 1 96 96 SER CA C 13 57.9701582066094 . . . . . . . . 96 S CA . 51939 1 398 . 1 . 1 96 96 SER CB C 13 63.190734628588 . . . . . . . . 96 S CB . 51939 1 399 . 1 . 1 96 96 SER N N 15 114.874815994503 . . . . . . . . 96 S N . 51939 1 400 . 1 . 1 97 97 PHE H H 1 8.16888601216034 . . . . . . . . 97 F H . 51939 1 401 . 1 . 1 97 97 PHE C C 13 174.965604876867 . . . . . . . . 97 F C . 51939 1 402 . 1 . 1 97 97 PHE CA C 13 57.2106743094822 . . . . . . . . 97 F CA . 51939 1 403 . 1 . 1 97 97 PHE CB C 13 38.5386048839428 . . . . . . . . 97 F CB . 51939 1 404 . 1 . 1 97 97 PHE N N 15 121.636917046881 . . . . . . . . 97 F N . 51939 1 405 . 1 . 1 98 98 ASP C C 13 175.644705211744 . . . . . . . . 98 D C . 51939 1 406 . 1 . 1 98 98 ASP CA C 13 53.9563849642873 . . . . . . . . 98 D CA . 51939 1 407 . 1 . 1 98 98 ASP CB C 13 40.804203832522 . . . . . . . . 98 D CB . 51939 1 408 . 1 . 1 98 98 ASP N N 15 121.397734404557 . . . . . . . . 98 D N . 51939 1 409 . 1 . 1 99 99 LEU H H 1 8.20195084213628 . . . . . . . . 99 L H . 51939 1 410 . 1 . 1 99 99 LEU C C 13 177.106132041663 . . . . . . . . 99 L C . 51939 1 411 . 1 . 1 99 99 LEU CA C 13 54.5645732684061 . . . . . . . . 99 L CA . 51939 1 412 . 1 . 1 99 99 LEU CB C 13 41.3108144402504 . . . . . . . . 99 L CB . 51939 1 413 . 1 . 1 100 100 SER H H 1 8.34071574830644 . . . . . . . . 100 S H . 51939 1 414 . 1 . 1 100 100 SER CA C 13 56.5805663540959 . . . . . . . . 100 S CA . 51939 1 415 . 1 . 1 100 100 SER CB C 13 63.4265640713274 . . . . . . . . 100 S CB . 51939 1 416 . 1 . 1 100 100 SER N N 15 118.022023949979 . . . . . . . . 100 S N . 51939 1 417 . 1 . 1 101 101 PRO C C 13 177.039230747148 . . . . . . . . 101 P C . 51939 1 418 . 1 . 1 101 101 PRO CA C 13 54.4754834920168 . . . . . . . . 101 P CA . 51939 1 419 . 1 . 1 101 101 PRO CB C 13 41.8700715303421 . . . . . . . . 101 P CB . 51939 1 420 . 1 . 1 102 102 GLY H H 1 8.48602747356279 . . . . . . . . 102 G H . 51939 1 421 . 1 . 1 102 102 GLY N N 15 108.322116986728 . . . . . . . . 102 G N . 51939 1 422 . 1 . 1 103 103 LEU H H 1 7.9792050972995 . . . . . . . . 103 L H . 51939 1 423 . 1 . 1 103 103 LEU C C 13 177.471801741049 . . . . . . . . 103 L C . 51939 1 424 . 1 . 1 103 103 LEU CA C 13 55.1556264571846 . . . . . . . . 103 L CA . 51939 1 425 . 1 . 1 103 103 LEU N N 15 121.58114391444 . . . . . . . . 103 L N . 51939 1 426 . 1 . 1 104 104 GLN H H 1 8.3910482662759 . . . . . . . . 104 Q H . 51939 1 427 . 1 . 1 104 104 GLN C C 13 175.800966491457 . . . . . . . . 104 Q C . 51939 1 428 . 1 . 1 104 104 GLN CA C 13 55.8684787154198 . . . . . . . . 104 Q CA . 51939 1 429 . 1 . 1 104 104 GLN CB C 13 29.3121089152992 . . . . . . . . 104 Q CB . 51939 1 430 . 1 . 1 104 104 GLN N N 15 120.900686056307 . . . . . . . . 104 Q N . 51939 1 431 . 1 . 1 105 105 ARG H H 1 8.304877789337 . . . . . . . . 105 R H . 51939 1 432 . 1 . 1 105 105 ARG C C 13 176.148662494961 . . . . . . . . 105 R C . 51939 1 433 . 1 . 1 105 105 ARG CA C 13 56.0253243595362 . . . . . . . . 105 R CA . 51939 1 434 . 1 . 1 105 105 ARG CB C 13 30.2365733683109 . . . . . . . . 105 R CB . 51939 1 435 . 1 . 1 105 105 ARG N N 15 121.835128816681 . . . . . . . . 105 R N . 51939 1 436 . 1 . 1 106 106 ILE H H 1 8.1883045823871 . . . . . . . . 106 I H . 51939 1 437 . 1 . 1 106 106 ILE C C 13 176.349825356156 . . . . . . . . 106 I C . 51939 1 438 . 1 . 1 106 106 ILE CA C 13 59.862788150087 . . . . . . . . 106 I CA . 51939 1 439 . 1 . 1 106 106 ILE N N 15 122.613505530751 . . . . . . . . 106 I N . 51939 1 440 . 1 . 1 107 107 LEU H H 1 8.36349003313808 . . . . . . . . 107 L H . 51939 1 441 . 1 . 1 107 107 LEU C C 13 176.999496375211 . . . . . . . . 107 L C . 51939 1 442 . 1 . 1 107 107 LEU CA C 13 55.0237657502294 . . . . . . . . 107 L CA . 51939 1 443 . 1 . 1 107 107 LEU CB C 13 41.6788867264986 . . . . . . . . 107 L CB . 51939 1 444 . 1 . 1 107 107 LEU N N 15 125.958041399888 . . . . . . . . 107 L N . 51939 1 445 . 1 . 1 108 108 ASP H H 1 8.29602842257009 . . . . . . . . 108 D H . 51939 1 446 . 1 . 1 108 108 ASP C C 13 175.988415128086 . . . . . . . . 108 D C . 51939 1 447 . 1 . 1 108 108 ASP CA C 13 54.257301222533 . . . . . . . . 108 D CA . 51939 1 448 . 1 . 1 108 108 ASP CB C 13 40.8160881819203 . . . . . . . . 108 D CB . 51939 1 449 . 1 . 1 108 108 ASP N N 15 121.019743115434 . . . . . . . . 108 D N . 51939 1 450 . 1 . 1 109 109 LYS H H 1 8.18545192142347 . . . . . . . . 109 K H . 51939 1 451 . 1 . 1 109 109 LYS C C 13 176.396537981927 . . . . . . . . 109 K C . 51939 1 452 . 1 . 1 109 109 LYS CA C 13 56.1412995001301 . . . . . . . . 109 K CA . 51939 1 453 . 1 . 1 109 109 LYS N N 15 121.118616645773 . . . . . . . . 109 K N . 51939 1 454 . 1 . 1 110 110 VAL H H 1 8.23637205407282 . . . . . . . . 110 V H . 51939 1 455 . 1 . 1 110 110 VAL C C 13 176.1499166172 . . . . . . . . 110 V C . 51939 1 456 . 1 . 1 110 110 VAL CA C 13 62.0987817143169 . . . . . . . . 110 V CA . 51939 1 457 . 1 . 1 110 110 VAL N N 15 121.529239597351 . . . . . . . . 110 V N . 51939 1 458 . 1 . 1 111 111 SER H H 1 8.4849146277571 . . . . . . . . 111 S H . 51939 1 459 . 1 . 1 111 111 SER C C 13 173.862059122883 . . . . . . . . 111 S C . 51939 1 460 . 1 . 1 111 111 SER CA C 13 57.9862640369684 . . . . . . . . 111 S CA . 51939 1 461 . 1 . 1 111 111 SER N N 15 120.054281425254 . . . . . . . . 111 S N . 51939 1 462 . 1 . 1 112 112 SER H H 1 8.45949499685929 . . . . . . . . 112 S H . 51939 1 463 . 1 . 1 112 112 SER C C 13 172.662958173081 . . . . . . . . 112 S C . 51939 1 464 . 1 . 1 112 112 SER CA C 13 56.8852718565613 . . . . . . . . 112 S CA . 51939 1 465 . 1 . 1 112 112 SER N N 15 119.317973196318 . . . . . . . . 112 S N . 51939 1 466 . 1 . 1 113 113 PRO C C 13 177.064259023392 . . . . . . . . 113 P C . 51939 1 467 . 1 . 1 113 113 PRO CA C 13 63.0766577832401 . . . . . . . . 113 P CA . 51939 1 468 . 1 . 1 113 113 PRO CB C 13 31.7065451461822 . . . . . . . . 113 P CB . 51939 1 469 . 1 . 1 114 114 LEU H H 1 8.30402750061406 . . . . . . . . 114 L H . 51939 1 470 . 1 . 1 114 114 LEU C C 13 177.775966972113 . . . . . . . . 114 L C . 51939 1 471 . 1 . 1 114 114 LEU CA C 13 54.331847563386 . . . . . . . . 114 L CA . 51939 1 472 . 1 . 1 114 114 LEU CB C 13 40.8503990573809 . . . . . . . . 114 L CB . 51939 1 473 . 1 . 1 114 114 LEU N N 15 121.314108680035 . . . . . . . . 114 L N . 51939 1 474 . 1 . 1 115 115 GLU H H 1 8.29672312331727 . . . . . . . . 115 E H . 51939 1 475 . 1 . 1 115 115 GLU C C 13 176.466056419536 . . . . . . . . 115 E C . 51939 1 476 . 1 . 1 115 115 GLU CA C 13 56.7101017674431 . . . . . . . . 115 E CA . 51939 1 477 . 1 . 1 115 115 GLU CB C 13 29.698611035943 . . . . . . . . 115 E CB . 51939 1 478 . 1 . 1 115 115 GLU N N 15 121.069885761934 . . . . . . . . 115 E N . 51939 1 479 . 1 . 1 116 116 ASN H H 1 8.42242687736598 . . . . . . . . 116 N H . 51939 1 480 . 1 . 1 116 116 ASN C C 13 175.544727038144 . . . . . . . . 116 N C . 51939 1 481 . 1 . 1 116 116 ASN CA C 13 53.3006318138276 . . . . . . . . 116 N CA . 51939 1 482 . 1 . 1 116 116 ASN CB C 13 38.369599994272 . . . . . . . . 116 N CB . 51939 1 483 . 1 . 1 116 116 ASN N N 15 118.948620082497 . . . . . . . . 116 N N . 51939 1 484 . 1 . 1 117 117 GLU H H 1 8.41709145916522 . . . . . . . . 117 E H . 51939 1 485 . 1 . 1 117 117 GLU C C 13 176.739845689386 . . . . . . . . 117 E C . 51939 1 486 . 1 . 1 117 117 GLU CA C 13 57.0294746886939 . . . . . . . . 117 E CA . 51939 1 487 . 1 . 1 117 117 GLU CB C 13 29.43838145677 . . . . . . . . 117 E CB . 51939 1 488 . 1 . 1 117 117 GLU N N 15 121.369922040541 . . . . . . . . 117 E N . 51939 1 489 . 1 . 1 118 118 LYS H H 1 8.33955586093777 . . . . . . . . 118 K H . 51939 1 490 . 1 . 1 118 118 LYS C C 13 176.650481721386 . . . . . . . . 118 K C . 51939 1 491 . 1 . 1 118 118 LYS CA C 13 56.5076025351882 . . . . . . . . 118 K CA . 51939 1 492 . 1 . 1 118 118 LYS CB C 13 31.5687704477459 . . . . . . . . 118 K CB . 51939 1 493 . 1 . 1 118 118 LYS N N 15 120.815190915243 . . . . . . . . 118 K N . 51939 1 494 . 1 . 1 119 119 LEU H H 1 8.26691272379054 . . . . . . . . 119 L H . 51939 1 495 . 1 . 1 119 119 LEU C C 13 177.614969862625 . . . . . . . . 119 L C . 51939 1 496 . 1 . 1 119 119 LEU CA C 13 55.0744315395132 . . . . . . . . 119 L CA . 51939 1 497 . 1 . 1 119 119 LEU CB C 13 41.8343273922801 . . . . . . . . 119 L CB . 51939 1 498 . 1 . 1 119 119 LEU N N 15 122.535128104972 . . . . . . . . 119 L N . 51939 1 499 . 1 . 1 120 120 LYS H H 1 8.23630102398843 . . . . . . . . 120 K H . 51939 1 500 . 1 . 1 120 120 LYS C C 13 176.761182836723 . . . . . . . . 120 K C . 51939 1 501 . 1 . 1 120 120 LYS CA C 13 56.4919405262917 . . . . . . . . 120 K CA . 51939 1 502 . 1 . 1 120 120 LYS CB C 13 32.2230164185166 . . . . . . . . 120 K CB . 51939 1 503 . 1 . 1 120 120 LYS N N 15 121.69556072927 . . . . . . . . 120 K N . 51939 1 504 . 1 . 1 121 121 SER H H 1 8.29495470039996 . . . . . . . . 121 S H . 51939 1 505 . 1 . 1 121 121 SER C C 13 174.645674081054 . . . . . . . . 121 S C . 51939 1 506 . 1 . 1 121 121 SER CA C 13 58.4749666324351 . . . . . . . . 121 S CA . 51939 1 507 . 1 . 1 121 121 SER N N 15 116.613294351431 . . . . . . . . 121 S N . 51939 1 stop_ save_