data_51920 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51920 _Entry.Title ; Backbone assignment of human Polymerase Theta Motif 1 phosphorylated by PLK1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-04-17 _Entry.Accession_date 2023-04-17 _Entry.Last_release_date 2023-04-18 _Entry.Original_release_date 2023-04-18 _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 Motif 1 phosphorylated by PLK1, related to the assignment of the unphosphorylated motif (BMRB 51900). ; _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 51920 2 Simona Miron . . . 0000-0003-0565-9958 51920 3 Rania Ghouil . . . . 51920 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' . 51920 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51920 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 251 51920 '15N chemical shifts' 80 51920 '1H chemical shifts' 80 51920 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 . 51920 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51900 'Assignment of the unphosphorylated Polymerase Theta motif' 51920 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51920 _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. . . . 51920 1 2 'Marton Tibor' Kovacs M. T. . . 51920 1 3 Simona Miron S. . . . 51920 1 4 Emilie Mylne E. . . . 51920 1 5 Alexis Haan A. . . . 51920 1 6 Liza Boeffard-Dosierre L. . . . 51920 1 7 Rania Ghouil R. . . . 51920 1 8 Tatiana Popova T. . . . 51920 1 9 Florent Dingli F. . . . 51920 1 10 Damarys Loew D. . . . 51920 1 11 Josee Guirouilh-Barbat J. . . . 51920 1 12 Elaine 'Del Nery' E. . . . 51920 1 13 Sophie Zinn-Justin S. . . . 51920 1 14 Raphael Ceccaldi R. . . . 51920 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'DNA repair' 51920 1 PLK1 51920 1 Phosphorylation 51920 1 'double-strand break' 51920 1 mitosis 51920 1 polymerase 51920 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51920 _Assembly.ID 1 _Assembly.Name 'human Polymerase 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 'human Polymerase Theta Motif 1' 1 $entity_1 . . yes native no no . . . 51920 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51920 _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 QKRTPTGVEGENLPVPETXL NMXDXLLFDXFSDDYLVKEQ ENLYFQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'This sequence corresponds to region 1424-1503 of human Polymerase Theta' _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 86 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation 'Cys1475 into Asn' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; This region is disordered and conserved from mammals to fishes; with X=phosphorylated serine. ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'polymerase, involved in the repair of mitotic double-strand breaks' 51920 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 . 51920 1 2 . GLU . 51920 1 3 . ASN . 51920 1 4 . GLY . 51920 1 5 . LEU . 51920 1 6 . PHE . 51920 1 7 . LEU . 51920 1 8 . LYS . 51920 1 9 . LYS . 51920 1 10 . ASN . 51920 1 11 . GLU . 51920 1 12 . VAL . 51920 1 13 . SER . 51920 1 14 . VAL . 51920 1 15 . THR . 51920 1 16 . ASP . 51920 1 17 . SER . 51920 1 18 . GLN . 51920 1 19 . LEU . 51920 1 20 . ASN . 51920 1 21 . SER . 51920 1 22 . PHE . 51920 1 23 . LEU . 51920 1 24 . GLN . 51920 1 25 . GLY . 51920 1 26 . TYR . 51920 1 27 . GLN . 51920 1 28 . THR . 51920 1 29 . GLN . 51920 1 30 . GLU . 51920 1 31 . THR . 51920 1 32 . VAL . 51920 1 33 . LYS . 51920 1 34 . PRO . 51920 1 35 . VAL . 51920 1 36 . ILE . 51920 1 37 . LEU . 51920 1 38 . LEU . 51920 1 39 . ILE . 51920 1 40 . PRO . 51920 1 41 . GLN . 51920 1 42 . LYS . 51920 1 43 . ARG . 51920 1 44 . THR . 51920 1 45 . PRO . 51920 1 46 . THR . 51920 1 47 . GLY . 51920 1 48 . VAL . 51920 1 49 . GLU . 51920 1 50 . GLY . 51920 1 51 . GLU . 51920 1 52 . ASN . 51920 1 53 . LEU . 51920 1 54 . PRO . 51920 1 55 . VAL . 51920 1 56 . PRO . 51920 1 57 . GLU . 51920 1 58 . THR . 51920 1 59 . SEP . 51920 1 60 . LEU . 51920 1 61 . ASN . 51920 1 62 . MET . 51920 1 63 . SEP . 51920 1 64 . ASP . 51920 1 65 . SEP . 51920 1 66 . LEU . 51920 1 67 . LEU . 51920 1 68 . PHE . 51920 1 69 . ASP . 51920 1 70 . SEP . 51920 1 71 . PHE . 51920 1 72 . SER . 51920 1 73 . ASP . 51920 1 74 . ASP . 51920 1 75 . TYR . 51920 1 76 . LEU . 51920 1 77 . VAL . 51920 1 78 . LYS . 51920 1 79 . GLU . 51920 1 80 . GLN . 51920 1 81 . GLU . 51920 1 82 . ASN . 51920 1 83 . LEU . 51920 1 84 . TYR . 51920 1 85 . PHE . 51920 1 86 . GLN . 51920 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 51920 1 . GLU 2 2 51920 1 . ASN 3 3 51920 1 . GLY 4 4 51920 1 . LEU 5 5 51920 1 . PHE 6 6 51920 1 . LEU 7 7 51920 1 . LYS 8 8 51920 1 . LYS 9 9 51920 1 . ASN 10 10 51920 1 . GLU 11 11 51920 1 . VAL 12 12 51920 1 . SER 13 13 51920 1 . VAL 14 14 51920 1 . THR 15 15 51920 1 . ASP 16 16 51920 1 . SER 17 17 51920 1 . GLN 18 18 51920 1 . LEU 19 19 51920 1 . ASN 20 20 51920 1 . SER 21 21 51920 1 . PHE 22 22 51920 1 . LEU 23 23 51920 1 . GLN 24 24 51920 1 . GLY 25 25 51920 1 . TYR 26 26 51920 1 . GLN 27 27 51920 1 . THR 28 28 51920 1 . GLN 29 29 51920 1 . GLU 30 30 51920 1 . THR 31 31 51920 1 . VAL 32 32 51920 1 . LYS 33 33 51920 1 . PRO 34 34 51920 1 . VAL 35 35 51920 1 . ILE 36 36 51920 1 . LEU 37 37 51920 1 . LEU 38 38 51920 1 . ILE 39 39 51920 1 . PRO 40 40 51920 1 . GLN 41 41 51920 1 . LYS 42 42 51920 1 . ARG 43 43 51920 1 . THR 44 44 51920 1 . PRO 45 45 51920 1 . THR 46 46 51920 1 . GLY 47 47 51920 1 . VAL 48 48 51920 1 . GLU 49 49 51920 1 . GLY 50 50 51920 1 . GLU 51 51 51920 1 . ASN 52 52 51920 1 . LEU 53 53 51920 1 . PRO 54 54 51920 1 . VAL 55 55 51920 1 . PRO 56 56 51920 1 . GLU 57 57 51920 1 . THR 58 58 51920 1 . SEP 59 59 51920 1 . LEU 60 60 51920 1 . ASN 61 61 51920 1 . MET 62 62 51920 1 . SEP 63 63 51920 1 . ASP 64 64 51920 1 . SEP 65 65 51920 1 . LEU 66 66 51920 1 . LEU 67 67 51920 1 . PHE 68 68 51920 1 . ASP 69 69 51920 1 . SEP 70 70 51920 1 . PHE 71 71 51920 1 . SER 72 72 51920 1 . ASP 73 73 51920 1 . ASP 74 74 51920 1 . TYR 75 75 51920 1 . LEU 76 76 51920 1 . VAL 77 77 51920 1 . LYS 78 78 51920 1 . GLU 79 79 51920 1 . GLN 80 80 51920 1 . GLU 81 81 51920 1 . ASN 82 82 51920 1 . LEU 83 83 51920 1 . TYR 84 84 51920 1 . PHE 85 85 51920 1 . GLN 86 86 51920 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 51920 _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 . . . . . . . . . . . . . 51920 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 51920 _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 . . . 51920 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_SEP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SEP _Chem_comp.Entry_ID 51920 _Chem_comp.ID SEP _Chem_comp.Provenance PDB _Chem_comp.Name PHOSPHOSERINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code SEP _Chem_comp.PDB_code SEP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code S _Chem_comp.Three_letter_code SEP _Chem_comp.Number_atoms_all 19 _Chem_comp.Number_atoms_nh 11 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID SER _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms PHOSPHONOSERINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H8 N O6 P' _Chem_comp.Formula_weight 185.072 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1BX6 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID BZQFBWGGLXLEPQ-REOHCLBHSA-N InChIKey InChI 1.03 51920 SEP C(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 51920 SEP C([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51920 SEP InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 InChI InChI 1.03 51920 SEP N[C@@H](CO[P](O)(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 51920 SEP N[CH](CO[P](O)(O)=O)C(O)=O SMILES CACTVS 3.341 51920 SEP O=P(O)(O)OCC(C(=O)O)N SMILES ACDLabs 10.04 51920 SEP stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-amino-3-phosphonooxy-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 51920 SEP O-phosphono-L-serine 'SYSTEMATIC NAME' ACDLabs 10.04 51920 SEP stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 N N . . . . 12.751 . 44.134 . -4.949 . 1.855 0.421 1.751 1 . 51920 SEP CA CA CA CA . C . . S 0 . . . 1 N N . . . . 12.373 . 44.600 . -6.265 . 0.401 0.620 1.687 2 . 51920 SEP CB CB CB CB . C . . N 0 . . . 1 N N . . . . 11.077 . 45.353 . -6.305 . -0.139 0.015 0.391 3 . 51920 SEP OG OG OG OG . O . . N 0 . . . 1 N N . . . . 10.895 . 45.809 . -7.608 . 0.477 0.655 -0.727 4 . 51920 SEP C C C C . C . . N 0 . . . 1 N N . . . . 13.435 . 45.364 . -6.941 . -0.249 -0.053 2.867 5 . 51920 SEP O O O O . O . . N 0 . . . 1 N N . . . . 14.373 . 45.871 . -6.303 . 0.254 -1.038 3.354 6 . 51920 SEP OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 13.281 . 45.410 . -8.244 . -1.389 0.439 3.377 7 . 51920 SEP P P P P . P . . N 0 . . . 1 N N . . . . 9.607 . 45.328 . -8.384 . -0.135 -0.027 -2.050 8 . 51920 SEP O1P O1P O1P O1P . O . . N 0 . . . 1 N N . . . . 9.500 . 46.086 . -9.633 . -1.601 0.172 -2.074 9 . 51920 SEP O2P O2P O2P O2P . O . . N 0 . . . 1 N N . . . . 9.829 . 43.907 . -8.669 . 0.520 0.649 -3.356 10 . 51920 SEP O3P O3P O3P O3P . O . . N 0 . . . 1 N N . . . . 8.402 . 45.541 . -7.535 . 0.191 -1.603 -2.041 11 . 51920 SEP H H H H . H . . N 0 . . . 1 N N . . . . 13.632 . 43.621 . -4.921 . 2.237 0.796 0.895 12 . 51920 SEP H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . 12.001 . 43.575 . -4.540 . 2.013 -0.574 1.727 13 . 51920 SEP HA HA HA HA . H . . N 0 . . . 1 N N . . . . 12.213 . 43.656 . -6.837 . 0.179 1.687 1.711 14 . 51920 SEP HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 10.214 . 44.753 . -5.930 . 0.082 -1.051 0.367 15 . 51920 SEP HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 11.026 . 46.170 . -5.548 . -1.218 0.163 0.344 16 . 51920 SEP HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 13.966 . 45.902 . -8.680 . -1.807 0.006 4.134 17 . 51920 SEP HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 N N . . . . 9.054 . 43.617 . -9.135 . 0.127 0.212 -4.124 18 . 51920 SEP HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 N N . . . . 7.627 . 45.251 . -8.001 . 1.154 -1.689 -2.025 19 . 51920 SEP stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA N N 1 . 51920 SEP 2 . SING N H N N 2 . 51920 SEP 3 . SING N H2 N N 3 . 51920 SEP 4 . SING CA CB N N 4 . 51920 SEP 5 . SING CA C N N 5 . 51920 SEP 6 . SING CA HA N N 6 . 51920 SEP 7 . SING CB OG N N 7 . 51920 SEP 8 . SING CB HB2 N N 8 . 51920 SEP 9 . SING CB HB3 N N 9 . 51920 SEP 10 . SING OG P N N 10 . 51920 SEP 11 . DOUB C O N N 11 . 51920 SEP 12 . SING C OXT N N 12 . 51920 SEP 13 . SING OXT HXT N N 13 . 51920 SEP 14 . DOUB P O1P N N 14 . 51920 SEP 15 . SING P O2P N N 15 . 51920 SEP 16 . SING P O3P N N 16 . 51920 SEP 17 . SING O2P HOP2 N N 17 . 51920 SEP 18 . SING O3P HOP3 N N 18 . 51920 SEP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51920 _Sample.ID 1 _Sample.Name 'human Polymerase Theta Motif 1' _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 1' '[U-95% 13C; U-95% 15N]' . . 1 $entity_1 . . 300 . . uM . . . . 51920 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 51920 _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 51920 1 pH 7 . pH 51920 1 pressure 1 . atm 51920 1 temperature 283 . K 51920 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51920 _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' . 51920 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 51920 _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 51920 _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 . . . . . . . . . . . . . . . . . 51920 1 2 '3D CBCA(CO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51920 1 3 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51920 1 4 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51920 1 5 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51920 1 6 '3D HNCACO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51920 1 7 '3D HNCANNH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51920 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 51920 _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 . . . . . . 51920 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 51920 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect . . . . . . 51920 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 51920 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Backbone assignment of human Polymerase Theta Motif 1 phosphorylated by PLK1' _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' . . . 51920 1 2 '3D CBCA(CO)NH' . . . 51920 1 3 '3D HNCA' . . . 51920 1 4 '3D HNCACB' . . . 51920 1 5 '3D HNCO' . . . 51920 1 6 '3D HNCACO' . . . 51920 1 7 '3D HNCANNH' . . . 51920 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 . . 51920 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 8.711 . . . . . . . . 2 E HN . 51920 1 2 . 1 . 1 2 2 GLU C C 13 175.743 . . . . . . . . 2 E C . 51920 1 3 . 1 . 1 2 2 GLU CA C 13 56.179 . . . . . . . . 2 E CA . 51920 1 4 . 1 . 1 2 2 GLU CB C 13 29.947 . . . . . . . . 2 E CB . 51920 1 5 . 1 . 1 2 2 GLU N N 15 123.173 . . . . . . . . 2 E N . 51920 1 6 . 1 . 1 3 3 ASN H H 1 8.532 . . . . . . . . 3 N HN . 51920 1 7 . 1 . 1 3 3 ASN C C 13 175.375 . . . . . . . . 3 N C . 51920 1 8 . 1 . 1 3 3 ASN CA C 13 53.355 . . . . . . . . 3 N CA . 51920 1 9 . 1 . 1 3 3 ASN CB C 13 38.888 . . . . . . . . 3 N CB . 51920 1 10 . 1 . 1 3 3 ASN N N 15 120.491 . . . . . . . . 3 N N . 51920 1 11 . 1 . 1 4 4 GLY H H 1 8.308 . . . . . . . . 4 G HN . 51920 1 12 . 1 . 1 4 4 GLY C C 13 173.625 . . . . . . . . 4 G C . 51920 1 13 . 1 . 1 4 4 GLY CA C 13 45.326 . . . . . . . . 4 G CA . 51920 1 14 . 1 . 1 4 4 GLY N N 15 109.413 . . . . . . . . 4 G N . 51920 1 15 . 1 . 1 5 5 LEU H H 1 7.835 . . . . . . . . 5 L HN . 51920 1 16 . 1 . 1 5 5 LEU C C 13 175.918 . . . . . . . . 5 L C . 51920 1 17 . 1 . 1 5 5 LEU CA C 13 55.008 . . . . . . . . 5 L CA . 51920 1 18 . 1 . 1 5 5 LEU CB C 13 41.787 . . . . . . . . 5 L CB . 51920 1 19 . 1 . 1 5 5 LEU N N 15 121.163 . . . . . . . . 5 L N . 51920 1 20 . 1 . 1 6 6 PHE H H 1 7.973 . . . . . . . . 6 F HN . 51920 1 21 . 1 . 1 6 6 PHE C C 13 175.290 . . . . . . . . 6 F C . 51920 1 22 . 1 . 1 6 6 PHE CA C 13 57.345 . . . . . . . . 6 F CA . 51920 1 23 . 1 . 1 6 6 PHE CB C 13 39.065 . . . . . . . . 6 F CB . 51920 1 24 . 1 . 1 6 6 PHE N N 15 120.127 . . . . . . . . 6 F N . 51920 1 25 . 1 . 1 7 7 LEU H H 1 7.843 . . . . . . . . 7 L HN . 51920 1 26 . 1 . 1 7 7 LEU C C 13 174.296 . . . . . . . . 7 L C . 51920 1 27 . 1 . 1 7 7 LEU CA C 13 54.681 . . . . . . . . 7 L CA . 51920 1 28 . 1 . 1 7 7 LEU CB C 13 41.951 . . . . . . . . 7 L CB . 51920 1 29 . 1 . 1 7 7 LEU N N 15 123.482 . . . . . . . . 7 L N . 51920 1 30 . 1 . 1 8 8 LYS H H 1 8.088 . . . . . . . . 8 K HN . 51920 1 31 . 1 . 1 8 8 LYS C C 13 176.307 . . . . . . . . 8 K C . 51920 1 32 . 1 . 1 8 8 LYS CA C 13 55.945 . . . . . . . . 8 K CA . 51920 1 33 . 1 . 1 8 8 LYS CB C 13 32.606 . . . . . . . . 8 K CB . 51920 1 34 . 1 . 1 8 8 LYS N N 15 122.744 . . . . . . . . 8 K N . 51920 1 35 . 1 . 1 9 9 LYS H H 1 8.204 . . . . . . . . 9 K HN . 51920 1 36 . 1 . 1 9 9 LYS C C 13 176.004 . . . . . . . . 9 K C . 51920 1 37 . 1 . 1 9 9 LYS CA C 13 56.378 . . . . . . . . 9 K CA . 51920 1 38 . 1 . 1 9 9 LYS CB C 13 32.761 . . . . . . . . 9 K CB . 51920 1 39 . 1 . 1 9 9 LYS N N 15 123.057 . . . . . . . . 9 K N . 51920 1 40 . 1 . 1 10 10 ASN H H 1 8.345 . . . . . . . . 10 N HN . 51920 1 41 . 1 . 1 10 10 ASN C C 13 174.728 . . . . . . . . 10 N C . 51920 1 42 . 1 . 1 10 10 ASN CA C 13 52.963 . . . . . . . . 10 N CA . 51920 1 43 . 1 . 1 10 10 ASN CB C 13 38.733 . . . . . . . . 10 N CB . 51920 1 44 . 1 . 1 10 10 ASN N N 15 119.965 . . . . . . . . 10 N N . 51920 1 45 . 1 . 1 11 11 GLU H H 1 8.168 . . . . . . . . 11 E HN . 51920 1 46 . 1 . 1 11 11 GLU C C 13 176.047 . . . . . . . . 11 E C . 51920 1 47 . 1 . 1 11 11 GLU CA C 13 56.078 . . . . . . . . 11 E CA . 51920 1 48 . 1 . 1 11 11 GLU CB C 13 30.205 . . . . . . . . 11 E CB . 51920 1 49 . 1 . 1 11 11 GLU N N 15 121.481 . . . . . . . . 11 E N . 51920 1 50 . 1 . 1 12 12 VAL H H 1 8.084 . . . . . . . . 12 V HN . 51920 1 51 . 1 . 1 12 12 VAL C C 13 175.961 . . . . . . . . 12 V C . 51920 1 52 . 1 . 1 12 12 VAL CA C 13 62.367 . . . . . . . . 12 V CA . 51920 1 53 . 1 . 1 12 12 VAL CB C 13 32.254 . . . . . . . . 12 V CB . 51920 1 54 . 1 . 1 12 12 VAL N N 15 121.446 . . . . . . . . 12 V N . 51920 1 55 . 1 . 1 13 13 SER H H 1 8.319 . . . . . . . . 13 S HN . 51920 1 56 . 1 . 1 13 13 SER C C 13 174.490 . . . . . . . . 13 S C . 51920 1 57 . 1 . 1 13 13 SER CA C 13 57.737 . . . . . . . . 13 S CA . 51920 1 58 . 1 . 1 13 13 SER CB C 13 63.562 . . . . . . . . 13 S CB . 51920 1 59 . 1 . 1 13 13 SER N N 15 120.281 . . . . . . . . 13 S N . 51920 1 60 . 1 . 1 14 14 VAL H H 1 8.190 . . . . . . . . 14 V HN . 51920 1 61 . 1 . 1 14 14 VAL C C 13 176.393 . . . . . . . . 14 V C . 51920 1 62 . 1 . 1 14 14 VAL CA C 13 62.200 . . . . . . . . 14 V CA . 51920 1 63 . 1 . 1 14 14 VAL CB C 13 32.438 . . . . . . . . 14 V CB . 51920 1 64 . 1 . 1 14 14 VAL N N 15 122.501 . . . . . . . . 14 V N . 51920 1 65 . 1 . 1 15 15 THR H H 1 8.023 . . . . . . . . 15 T HN . 51920 1 66 . 1 . 1 15 15 THR C C 13 174.252 . . . . . . . . 15 T C . 51920 1 67 . 1 . 1 15 15 THR CA C 13 61.789 . . . . . . . . 15 T CA . 51920 1 68 . 1 . 1 15 15 THR CB C 13 69.568 . . . . . . . . 15 T CB . 51920 1 69 . 1 . 1 15 15 THR N N 15 116.981 . . . . . . . . 15 T N . 51920 1 70 . 1 . 1 16 16 ASP H H 1 8.123 . . . . . . . . 16 D HN . 51920 1 71 . 1 . 1 16 16 ASP C C 13 176.328 . . . . . . . . 16 D C . 51920 1 72 . 1 . 1 16 16 ASP CA C 13 54.467 . . . . . . . . 16 D CA . 51920 1 73 . 1 . 1 16 16 ASP CB C 13 40.855 . . . . . . . . 16 D CB . 51920 1 74 . 1 . 1 16 16 ASP N N 15 122.854 . . . . . . . . 16 D N . 51920 1 75 . 1 . 1 17 17 SER H H 1 8.110 . . . . . . . . 17 S HN . 51920 1 76 . 1 . 1 17 17 SER C C 13 174.620 . . . . . . . . 17 S C . 51920 1 77 . 1 . 1 17 17 SER CA C 13 58.687 . . . . . . . . 17 S CA . 51920 1 78 . 1 . 1 17 17 SER CB C 13 63.398 . . . . . . . . 17 S CB . 51920 1 79 . 1 . 1 17 17 SER N N 15 116.550 . . . . . . . . 17 S N . 51920 1 80 . 1 . 1 18 18 GLN H H 1 8.216 . . . . . . . . 18 Q HN . 51920 1 81 . 1 . 1 18 18 GLN C C 13 176.026 . . . . . . . . 18 Q C . 51920 1 82 . 1 . 1 18 18 GLN CA C 13 56.747 . . . . . . . . 18 Q CA . 51920 1 83 . 1 . 1 18 18 GLN CB C 13 29.651 . . . . . . . . 18 Q CB . 51920 1 84 . 1 . 1 18 18 GLN N N 15 121.765 . . . . . . . . 18 Q N . 51920 1 85 . 1 . 1 19 19 LEU H H 1 7.877 . . . . . . . . 19 L HN . 51920 1 86 . 1 . 1 19 19 LEU C C 13 176.869 . . . . . . . . 19 L C . 51920 1 87 . 1 . 1 19 19 LEU CA C 13 55.116 . . . . . . . . 19 L CA . 51920 1 88 . 1 . 1 19 19 LEU CB C 13 41.784 . . . . . . . . 19 L CB . 51920 1 89 . 1 . 1 19 19 LEU N N 15 121.867 . . . . . . . . 19 L N . 51920 1 90 . 1 . 1 20 20 ASN H H 1 8.082 . . . . . . . . 20 N HN . 51920 1 91 . 1 . 1 20 20 ASN C C 13 175.247 . . . . . . . . 20 N C . 51920 1 92 . 1 . 1 20 20 ASN CA C 13 53.103 . . . . . . . . 20 N CA . 51920 1 93 . 1 . 1 20 20 ASN CB C 13 38.907 . . . . . . . . 20 N CB . 51920 1 94 . 1 . 1 20 20 ASN N N 15 118.991 . . . . . . . . 20 N N . 51920 1 95 . 1 . 1 21 21 SER H H 1 7.973 . . . . . . . . 21 S HN . 51920 1 96 . 1 . 1 21 21 SER C C 13 174.166 . . . . . . . . 21 S C . 51920 1 97 . 1 . 1 21 21 SER CA C 13 58.550 . . . . . . . . 21 S CA . 51920 1 98 . 1 . 1 21 21 SER CB C 13 63.163 . . . . . . . . 21 S CB . 51920 1 99 . 1 . 1 21 21 SER N N 15 115.935 . . . . . . . . 21 S N . 51920 1 100 . 1 . 1 22 22 PHE H H 1 7.938 . . . . . . . . 22 F HN . 51920 1 101 . 1 . 1 22 22 PHE C C 13 175.918 . . . . . . . . 22 F C . 51920 1 102 . 1 . 1 22 22 PHE CA C 13 58.253 . . . . . . . . 22 F CA . 51920 1 103 . 1 . 1 22 22 PHE CB C 13 38.955 . . . . . . . . 22 F CB . 51920 1 104 . 1 . 1 22 22 PHE N N 15 121.734 . . . . . . . . 22 F N . 51920 1 105 . 1 . 1 23 23 LEU H H 1 7.861 . . . . . . . . 23 L HN . 51920 1 106 . 1 . 1 23 23 LEU C C 13 177.193 . . . . . . . . 23 L C . 51920 1 107 . 1 . 1 23 23 LEU CA C 13 55.053 . . . . . . . . 23 L CA . 51920 1 108 . 1 . 1 23 23 LEU CB C 13 41.792 . . . . . . . . 23 L CB . 51920 1 109 . 1 . 1 23 23 LEU N N 15 122.356 . . . . . . . . 23 L N . 51920 1 110 . 1 . 1 24 24 GLN H H 1 7.995 . . . . . . . . 24 Q HN . 51920 1 111 . 1 . 1 24 24 GLN C C 13 176.372 . . . . . . . . 24 Q C . 51920 1 112 . 1 . 1 24 24 GLN CA C 13 56.202 . . . . . . . . 24 Q CA . 51920 1 113 . 1 . 1 24 24 GLN CB C 13 28.940 . . . . . . . . 24 Q CB . 51920 1 114 . 1 . 1 24 24 GLN N N 15 120.199 . . . . . . . . 24 Q N . 51920 1 115 . 1 . 1 25 25 GLY H H 1 8.044 . . . . . . . . 25 G HN . 51920 1 116 . 1 . 1 25 25 GLY C C 13 173.625 . . . . . . . . 25 G C . 51920 1 117 . 1 . 1 25 25 GLY CA C 13 45.031 . . . . . . . . 25 G CA . 51920 1 118 . 1 . 1 25 25 GLY N N 15 109.306 . . . . . . . . 25 G N . 51920 1 119 . 1 . 1 26 26 TYR H H 1 7.787 . . . . . . . . 26 Y HN . 51920 1 120 . 1 . 1 26 26 TYR C C 13 175.593 . . . . . . . . 26 Y C . 51920 1 121 . 1 . 1 26 26 TYR CA C 13 58.196 . . . . . . . . 26 Y CA . 51920 1 122 . 1 . 1 26 26 TYR CB C 13 38.205 . . . . . . . . 26 Y CB . 51920 1 123 . 1 . 1 26 26 TYR N N 15 119.812 . . . . . . . . 26 Y N . 51920 1 124 . 1 . 1 27 27 GLN H H 1 8.066 . . . . . . . . 27 Q HN . 51920 1 125 . 1 . 1 27 27 GLN C C 13 175.485 . . . . . . . . 27 Q C . 51920 1 126 . 1 . 1 27 27 GLN CA C 13 55.344 . . . . . . . . 27 Q CA . 51920 1 127 . 1 . 1 27 27 GLN CB C 13 29.174 . . . . . . . . 27 Q CB . 51920 1 128 . 1 . 1 27 27 GLN N N 15 122.167 . . . . . . . . 27 Q N . 51920 1 129 . 1 . 1 28 28 THR H H 1 7.977 . . . . . . . . 28 T HN . 51920 1 130 . 1 . 1 28 28 THR C C 13 174.247 . . . . . . . . 28 T C . 51920 1 131 . 1 . 1 28 28 THR CA C 13 61.800 . . . . . . . . 28 T CA . 51920 1 132 . 1 . 1 28 28 THR CB C 13 69.585 . . . . . . . . 28 T CB . 51920 1 133 . 1 . 1 28 28 THR N N 15 115.596 . . . . . . . . 28 T N . 51920 1 134 . 1 . 1 29 29 GLN H H 1 8.257 . . . . . . . . 29 Q HN . 51920 1 135 . 1 . 1 29 29 GLN C C 13 175.606 . . . . . . . . 29 Q C . 51920 1 136 . 1 . 1 29 29 GLN CA C 13 55.428 . . . . . . . . 29 Q CA . 51920 1 137 . 1 . 1 29 29 GLN CB C 13 29.435 . . . . . . . . 29 Q CB . 51920 1 138 . 1 . 1 29 29 GLN N N 15 122.558 . . . . . . . . 29 Q N . 51920 1 139 . 1 . 1 30 30 GLU H H 1 8.320 . . . . . . . . 30 E HN . 51920 1 140 . 1 . 1 30 30 GLU C C 13 176.373 . . . . . . . . 30 E C . 51920 1 141 . 1 . 1 30 30 GLU CA C 13 56.341 . . . . . . . . 30 E CA . 51920 1 142 . 1 . 1 30 30 GLU CB C 13 30.043 . . . . . . . . 30 E CB . 51920 1 143 . 1 . 1 30 30 GLU N N 15 122.471 . . . . . . . . 30 E N . 51920 1 144 . 1 . 1 31 31 THR H H 1 8.118 . . . . . . . . 31 T HN . 51920 1 145 . 1 . 1 31 31 THR C C 13 174.122 . . . . . . . . 31 T C . 51920 1 146 . 1 . 1 31 31 THR CA C 13 61.844 . . . . . . . . 31 T CA . 51920 1 147 . 1 . 1 31 31 THR CB C 13 69.694 . . . . . . . . 31 T CB . 51920 1 148 . 1 . 1 31 31 THR N N 15 116.606 . . . . . . . . 31 T N . 51920 1 149 . 1 . 1 32 32 VAL H H 1 8.075 . . . . . . . . 32 V HN . 51920 1 150 . 1 . 1 32 32 VAL C C 13 175.586 . . . . . . . . 32 V C . 51920 1 151 . 1 . 1 32 32 VAL CA C 13 61.991 . . . . . . . . 32 V CA . 51920 1 152 . 1 . 1 32 32 VAL CB C 13 32.335 . . . . . . . . 32 V CB . 51920 1 153 . 1 . 1 32 32 VAL N N 15 123.978 . . . . . . . . 32 V N . 51920 1 154 . 1 . 1 33 33 LYS H H 1 8.280 . . . . . . . . 33 K HN . 51920 1 155 . 1 . 1 33 33 LYS C C 13 174.050 . . . . . . . . 33 K C . 51920 1 156 . 1 . 1 33 33 LYS CA C 13 53.876 . . . . . . . . 33 K CA . 51920 1 157 . 1 . 1 33 33 LYS CB C 13 32.221 . . . . . . . . 33 K CB . 51920 1 158 . 1 . 1 33 33 LYS N N 15 127.595 . . . . . . . . 33 K N . 51920 1 159 . 1 . 1 34 34 PRO C C 13 176.349 . . . . . . . . 34 P C . 51920 1 160 . 1 . 1 34 34 PRO CA C 13 62.432 . . . . . . . . 34 P CA . 51920 1 161 . 1 . 1 34 34 PRO CB C 13 32.232 . . . . . . . . 34 P CB . 51920 1 162 . 1 . 1 35 35 VAL H H 1 8.117 . . . . . . . . 35 V HN . 51920 1 163 . 1 . 1 35 35 VAL C C 13 175.764 . . . . . . . . 35 V C . 51920 1 164 . 1 . 1 35 35 VAL CA C 13 62.251 . . . . . . . . 35 V CA . 51920 1 165 . 1 . 1 35 35 VAL CB C 13 32.376 . . . . . . . . 35 V CB . 51920 1 166 . 1 . 1 35 35 VAL N N 15 121.680 . . . . . . . . 35 V N . 51920 1 167 . 1 . 1 36 36 ILE H H 1 8.110 . . . . . . . . 36 I HN . 51920 1 168 . 1 . 1 36 36 ILE C C 13 175.414 . . . . . . . . 36 I C . 51920 1 169 . 1 . 1 36 36 ILE CA C 13 60.385 . . . . . . . . 36 I CA . 51920 1 170 . 1 . 1 36 36 ILE CB C 13 38.299 . . . . . . . . 36 I CB . 51920 1 171 . 1 . 1 36 36 ILE N N 15 126.413 . . . . . . . . 36 I N . 51920 1 172 . 1 . 1 37 37 LEU H H 1 8.202 . . . . . . . . 37 L HN . 51920 1 173 . 1 . 1 37 37 LEU C C 13 176.262 . . . . . . . . 37 L C . 51920 1 174 . 1 . 1 37 37 LEU CA C 13 54.393 . . . . . . . . 37 L CA . 51920 1 175 . 1 . 1 37 37 LEU CB C 13 42.176 . . . . . . . . 37 L CB . 51920 1 176 . 1 . 1 37 37 LEU N N 15 127.857 . . . . . . . . 37 L N . 51920 1 177 . 1 . 1 38 38 LEU H H 1 8.112 . . . . . . . . 38 L HN . 51920 1 178 . 1 . 1 38 38 LEU C C 13 176.319 . . . . . . . . 38 L C . 51920 1 179 . 1 . 1 38 38 LEU CA C 13 54.540 . . . . . . . . 38 L CA . 51920 1 180 . 1 . 1 38 38 LEU CB C 13 42.061 . . . . . . . . 38 L CB . 51920 1 181 . 1 . 1 38 38 LEU N N 15 124.559 . . . . . . . . 38 L N . 51920 1 182 . 1 . 1 39 39 ILE H H 1 8.032 . . . . . . . . 39 I HN . 51920 1 183 . 1 . 1 39 39 ILE C C 13 176.670 . . . . . . . . 39 I C . 51920 1 184 . 1 . 1 39 39 ILE CA C 13 58.197 . . . . . . . . 39 I CA . 51920 1 185 . 1 . 1 39 39 ILE CB C 13 38.466 . . . . . . . . 39 I CB . 51920 1 186 . 1 . 1 39 39 ILE N N 15 124.281 . . . . . . . . 39 I N . 51920 1 187 . 1 . 1 40 40 PRO C C 13 176.437 . . . . . . . . 40 P C . 51920 1 188 . 1 . 1 40 40 PRO CA C 13 62.859 . . . . . . . . 40 P CA . 51920 1 189 . 1 . 1 40 40 PRO CB C 13 31.853 . . . . . . . . 40 P CB . 51920 1 190 . 1 . 1 41 41 GLN H H 1 8.312 . . . . . . . . 41 Q HN . 51920 1 191 . 1 . 1 41 41 GLN C C 13 175.638 . . . . . . . . 41 Q C . 51920 1 192 . 1 . 1 41 41 GLN CA C 13 55.409 . . . . . . . . 41 Q CA . 51920 1 193 . 1 . 1 41 41 GLN CB C 13 29.591 . . . . . . . . 41 Q CB . 51920 1 194 . 1 . 1 41 41 GLN N N 15 121.037 . . . . . . . . 41 Q N . 51920 1 195 . 1 . 1 42 42 LYS H H 1 8.284 . . . . . . . . 42 K HN . 51920 1 196 . 1 . 1 42 42 LYS C C 13 176.110 . . . . . . . . 42 K C . 51920 1 197 . 1 . 1 42 42 LYS CA C 13 56.110 . . . . . . . . 42 K CA . 51920 1 198 . 1 . 1 42 42 LYS CB C 13 32.824 . . . . . . . . 42 K CB . 51920 1 199 . 1 . 1 42 42 LYS N N 15 123.548 . . . . . . . . 42 K N . 51920 1 200 . 1 . 1 43 43 ARG H H 1 8.344 . . . . . . . . 43 R HN . 51920 1 201 . 1 . 1 43 43 ARG C C 13 176.076 . . . . . . . . 43 R C . 51920 1 202 . 1 . 1 43 43 ARG CA C 13 55.617 . . . . . . . . 43 R CA . 51920 1 203 . 1 . 1 43 43 ARG CB C 13 30.854 . . . . . . . . 43 R CB . 51920 1 204 . 1 . 1 43 43 ARG N N 15 123.351 . . . . . . . . 43 R N . 51920 1 205 . 1 . 1 44 44 THR H H 1 8.200 . . . . . . . . 44 T HN . 51920 1 206 . 1 . 1 44 44 THR C C 13 172.683 . . . . . . . . 44 T C . 51920 1 207 . 1 . 1 44 44 THR CA C 13 59.705 . . . . . . . . 44 T CA . 51920 1 208 . 1 . 1 44 44 THR CB C 13 69.342 . . . . . . . . 44 T CB . 51920 1 209 . 1 . 1 44 44 THR N N 15 118.973 . . . . . . . . 44 T N . 51920 1 210 . 1 . 1 45 45 PRO C C 13 176.870 . . . . . . . . 45 P C . 51920 1 211 . 1 . 1 45 45 PRO CA C 13 63.143 . . . . . . . . 45 P CA . 51920 1 212 . 1 . 1 45 45 PRO CB C 13 32.048 . . . . . . . . 45 P CB . 51920 1 213 . 1 . 1 46 46 THR H H 1 8.202 . . . . . . . . 46 T HN . 51920 1 214 . 1 . 1 46 46 THR C C 13 175.018 . . . . . . . . 46 T C . 51920 1 215 . 1 . 1 46 46 THR CA C 13 61.641 . . . . . . . . 46 T CA . 51920 1 216 . 1 . 1 46 46 THR CB C 13 69.786 . . . . . . . . 46 T CB . 51920 1 217 . 1 . 1 46 46 THR N N 15 113.770 . . . . . . . . 46 T N . 51920 1 218 . 1 . 1 47 47 GLY H H 1 8.256 . . . . . . . . 47 G HN . 51920 1 219 . 1 . 1 47 47 GLY C C 13 173.920 . . . . . . . . 47 G C . 51920 1 220 . 1 . 1 47 47 GLY CA C 13 45.047 . . . . . . . . 47 G CA . 51920 1 221 . 1 . 1 47 47 GLY N N 15 111.340 . . . . . . . . 47 G N . 51920 1 222 . 1 . 1 48 48 VAL H H 1 7.858 . . . . . . . . 48 V HN . 51920 1 223 . 1 . 1 48 48 VAL C C 13 176.280 . . . . . . . . 48 V C . 51920 1 224 . 1 . 1 48 48 VAL CA C 13 61.924 . . . . . . . . 48 V CA . 51920 1 225 . 1 . 1 48 48 VAL CB C 13 32.435 . . . . . . . . 48 V CB . 51920 1 226 . 1 . 1 48 48 VAL N N 15 119.184 . . . . . . . . 48 V N . 51920 1 227 . 1 . 1 49 49 GLU H H 1 8.472 . . . . . . . . 49 E HN . 51920 1 228 . 1 . 1 49 49 GLU C C 13 176.792 . . . . . . . . 49 E C . 51920 1 229 . 1 . 1 49 49 GLU CA C 13 56.861 . . . . . . . . 49 E CA . 51920 1 230 . 1 . 1 49 49 GLU CB C 13 29.647 . . . . . . . . 49 E CB . 51920 1 231 . 1 . 1 49 49 GLU N N 15 124.791 . . . . . . . . 49 E N . 51920 1 232 . 1 . 1 50 50 GLY H H 1 8.280 . . . . . . . . 50 G HN . 51920 1 233 . 1 . 1 50 50 GLY C C 13 173.809 . . . . . . . . 50 G C . 51920 1 234 . 1 . 1 50 50 GLY CA C 13 45.003 . . . . . . . . 50 G CA . 51920 1 235 . 1 . 1 50 50 GLY N N 15 110.271 . . . . . . . . 50 G N . 51920 1 236 . 1 . 1 51 51 GLU H H 1 8.009 . . . . . . . . 51 E HN . 51920 1 237 . 1 . 1 51 51 GLU C C 13 175.853 . . . . . . . . 51 E C . 51920 1 238 . 1 . 1 51 51 GLU CA C 13 56.165 . . . . . . . . 51 E CA . 51920 1 239 . 1 . 1 51 51 GLU CB C 13 30.088 . . . . . . . . 51 E CB . 51920 1 240 . 1 . 1 51 51 GLU N N 15 120.142 . . . . . . . . 51 E N . 51920 1 241 . 1 . 1 52 52 ASN H H 1 8.363 . . . . . . . . 52 N HN . 51920 1 242 . 1 . 1 52 52 ASN C C 13 174.430 . . . . . . . . 52 N C . 51920 1 243 . 1 . 1 52 52 ASN CA C 13 52.828 . . . . . . . . 52 N CA . 51920 1 244 . 1 . 1 52 52 ASN CB C 13 38.551 . . . . . . . . 52 N CB . 51920 1 245 . 1 . 1 52 52 ASN N N 15 119.460 . . . . . . . . 52 N N . 51920 1 246 . 1 . 1 53 53 LEU H H 1 8.031 . . . . . . . . 53 L HN . 51920 1 247 . 1 . 1 53 53 LEU C C 13 174.912 . . . . . . . . 53 L C . 51920 1 248 . 1 . 1 53 53 LEU CA C 13 52.849 . . . . . . . . 53 L CA . 51920 1 249 . 1 . 1 53 53 LEU CB C 13 41.066 . . . . . . . . 53 L CB . 51920 1 250 . 1 . 1 53 53 LEU N N 15 123.700 . . . . . . . . 53 L N . 51920 1 251 . 1 . 1 54 54 PRO C C 13 176.399 . . . . . . . . 54 P C . 51920 1 252 . 1 . 1 54 54 PRO CA C 13 62.557 . . . . . . . . 54 P CA . 51920 1 253 . 1 . 1 54 54 PRO CB C 13 31.735 . . . . . . . . 54 P CB . 51920 1 254 . 1 . 1 55 55 VAL H H 1 8.125 . . . . . . . . 55 V HN . 51920 1 255 . 1 . 1 55 55 VAL C C 13 174.524 . . . . . . . . 55 V C . 51920 1 256 . 1 . 1 55 55 VAL CA C 13 59.671 . . . . . . . . 55 V CA . 51920 1 257 . 1 . 1 55 55 VAL CB C 13 32.138 . . . . . . . . 55 V CB . 51920 1 258 . 1 . 1 55 55 VAL N N 15 122.335 . . . . . . . . 55 V N . 51920 1 259 . 1 . 1 56 56 PRO C C 13 176.509 . . . . . . . . 56 P C . 51920 1 260 . 1 . 1 56 56 PRO CA C 13 62.956 . . . . . . . . 56 P CA . 51920 1 261 . 1 . 1 56 56 PRO CB C 13 32.041 . . . . . . . . 56 P CB . 51920 1 262 . 1 . 1 57 57 GLU H H 1 8.393 . . . . . . . . 57 E HN . 51920 1 263 . 1 . 1 57 57 GLU C C 13 176.428 . . . . . . . . 57 E C . 51920 1 264 . 1 . 1 57 57 GLU CA C 13 56.267 . . . . . . . . 57 E CA . 51920 1 265 . 1 . 1 57 57 GLU CB C 13 29.806 . . . . . . . . 57 E CB . 51920 1 266 . 1 . 1 57 57 GLU N N 15 121.755 . . . . . . . . 57 E N . 51920 1 267 . 1 . 1 58 58 THR H H 1 8.053 . . . . . . . . 58 T HN . 51920 1 268 . 1 . 1 58 58 THR C C 13 174.126 . . . . . . . . 58 T C . 51920 1 269 . 1 . 1 58 58 THR CA C 13 61.288 . . . . . . . . 58 T CA . 51920 1 270 . 1 . 1 58 58 THR CB C 13 69.896 . . . . . . . . 58 T CB . 51920 1 271 . 1 . 1 58 58 THR N N 15 115.531 . . . . . . . . 58 T N . 51920 1 272 . 1 . 1 59 59 SEP H H 1 8.598 . . . . . . . . 59 X HN . 51920 1 273 . 1 . 1 59 59 SEP C C 13 173.935 . . . . . . . . 59 X C . 51920 1 274 . 1 . 1 59 59 SEP CA C 13 57.187 . . . . . . . . 59 X CA . 51920 1 275 . 1 . 1 59 59 SEP CB C 13 65.512 . . . . . . . . 59 X CB . 51920 1 276 . 1 . 1 59 59 SEP N N 15 118.903 . . . . . . . . 59 X N . 51920 1 277 . 1 . 1 60 60 LEU H H 1 8.253 . . . . . . . . 60 L HN . 51920 1 278 . 1 . 1 60 60 LEU C C 13 176.633 . . . . . . . . 60 L C . 51920 1 279 . 1 . 1 60 60 LEU CA C 13 55.191 . . . . . . . . 60 L CA . 51920 1 280 . 1 . 1 60 60 LEU CB C 13 42.292 . . . . . . . . 60 L CB . 51920 1 281 . 1 . 1 60 60 LEU N N 15 124.287 . . . . . . . . 60 L N . 51920 1 282 . 1 . 1 61 61 ASN H H 1 8.285 . . . . . . . . 61 N HN . 51920 1 283 . 1 . 1 61 61 ASN C C 13 174.911 . . . . . . . . 61 N C . 51920 1 284 . 1 . 1 61 61 ASN CA C 13 53.063 . . . . . . . . 61 N CA . 51920 1 285 . 1 . 1 61 61 ASN CB C 13 38.580 . . . . . . . . 61 N CB . 51920 1 286 . 1 . 1 61 61 ASN N N 15 119.708 . . . . . . . . 61 N N . 51920 1 287 . 1 . 1 62 62 MET H H 1 8.255 . . . . . . . . 62 M HN . 51920 1 288 . 1 . 1 62 62 MET C C 13 176.192 . . . . . . . . 62 M C . 51920 1 289 . 1 . 1 62 62 MET CA C 13 55.201 . . . . . . . . 62 M CA . 51920 1 290 . 1 . 1 62 62 MET CB C 13 32.560 . . . . . . . . 62 M CB . 51920 1 291 . 1 . 1 62 62 MET N N 15 121.291 . . . . . . . . 62 M N . 51920 1 292 . 1 . 1 63 63 SEP H H 1 8.509 . . . . . . . . 63 X HN . 51920 1 293 . 1 . 1 63 63 SEP C C 13 173.730 . . . . . . . . 63 X C . 51920 1 294 . 1 . 1 63 63 SEP CA C 13 57.295 . . . . . . . . 63 X CA . 51920 1 295 . 1 . 1 63 63 SEP CB C 13 65.660 . . . . . . . . 63 X CB . 51920 1 296 . 1 . 1 63 63 SEP N N 15 117.582 . . . . . . . . 63 X N . 51920 1 297 . 1 . 1 64 64 ASP H H 1 8.212 . . . . . . . . 64 D HN . 51920 1 298 . 1 . 1 64 64 ASP C C 13 176.323 . . . . . . . . 64 D C . 51920 1 299 . 1 . 1 64 64 ASP CA C 13 54.357 . . . . . . . . 64 D CA . 51920 1 300 . 1 . 1 64 64 ASP CB C 13 41.097 . . . . . . . . 64 D CB . 51920 1 301 . 1 . 1 64 64 ASP N N 15 123.160 . . . . . . . . 64 D N . 51920 1 302 . 1 . 1 65 65 SEP H H 1 8.616 . . . . . . . . 65 X HN . 51920 1 303 . 1 . 1 65 65 SEP C C 13 174.269 . . . . . . . . 65 X C . 51920 1 304 . 1 . 1 65 65 SEP CA C 13 57.981 . . . . . . . . 65 X CA . 51920 1 305 . 1 . 1 65 65 SEP CB C 13 65.483 . . . . . . . . 65 X CB . 51920 1 306 . 1 . 1 65 65 SEP N N 15 118.445 . . . . . . . . 65 X N . 51920 1 307 . 1 . 1 66 66 LEU H H 1 8.107 . . . . . . . . 66 L HN . 51920 1 308 . 1 . 1 66 66 LEU C C 13 176.926 . . . . . . . . 66 L C . 51920 1 309 . 1 . 1 66 66 LEU CA C 13 55.217 . . . . . . . . 66 L CA . 51920 1 310 . 1 . 1 66 66 LEU CB C 13 41.716 . . . . . . . . 66 L CB . 51920 1 311 . 1 . 1 66 66 LEU N N 15 123.282 . . . . . . . . 66 L N . 51920 1 312 . 1 . 1 67 67 LEU H H 1 7.731 . . . . . . . . 67 L HN . 51920 1 313 . 1 . 1 67 67 LEU C C 13 176.515 . . . . . . . . 67 L C . 51920 1 314 . 1 . 1 67 67 LEU CA C 13 54.747 . . . . . . . . 67 L CA . 51920 1 315 . 1 . 1 67 67 LEU CB C 13 41.967 . . . . . . . . 67 L CB . 51920 1 316 . 1 . 1 67 67 LEU N N 15 121.666 . . . . . . . . 67 L N . 51920 1 317 . 1 . 1 68 68 PHE H H 1 7.908 . . . . . . . . 68 F HN . 51920 1 318 . 1 . 1 68 68 PHE C C 13 174.873 . . . . . . . . 68 F C . 51920 1 319 . 1 . 1 68 68 PHE CA C 13 57.030 . . . . . . . . 68 F CA . 51920 1 320 . 1 . 1 68 68 PHE CB C 13 39.616 . . . . . . . . 68 F CB . 51920 1 321 . 1 . 1 68 68 PHE N N 15 120.747 . . . . . . . . 68 F N . 51920 1 322 . 1 . 1 69 69 ASP H H 1 8.014 . . . . . . . . 69 D HN . 51920 1 323 . 1 . 1 69 69 ASP C C 13 175.470 . . . . . . . . 69 D C . 51920 1 324 . 1 . 1 69 69 ASP CA C 13 53.565 . . . . . . . . 69 D CA . 51920 1 325 . 1 . 1 69 69 ASP CB C 13 41.577 . . . . . . . . 69 D CB . 51920 1 326 . 1 . 1 69 69 ASP N N 15 123.028 . . . . . . . . 69 D N . 51920 1 327 . 1 . 1 70 70 SEP H H 1 8.524 . . . . . . . . 70 X HN . 51920 1 328 . 1 . 1 70 70 SEP C C 13 173.989 . . . . . . . . 70 X C . 51920 1 329 . 1 . 1 70 70 SEP CA C 13 57.475 . . . . . . . . 70 X CA . 51920 1 330 . 1 . 1 70 70 SEP CB C 13 65.718 . . . . . . . . 70 X CB . 51920 1 331 . 1 . 1 70 70 SEP N N 15 117.700 . . . . . . . . 70 X N . 51920 1 332 . 1 . 1 71 71 PHE H H 1 8.297 . . . . . . . . 71 F HN . 51920 1 333 . 1 . 1 71 71 PHE C C 13 175.851 . . . . . . . . 71 F C . 51920 1 334 . 1 . 1 71 71 PHE CA C 13 58.082 . . . . . . . . 71 F CA . 51920 1 335 . 1 . 1 71 71 PHE CB C 13 38.759 . . . . . . . . 71 F CB . 51920 1 336 . 1 . 1 71 71 PHE N N 15 122.080 . . . . . . . . 71 F N . 51920 1 337 . 1 . 1 72 72 SER H H 1 7.845 . . . . . . . . 72 S HN . 51920 1 338 . 1 . 1 72 72 SER C C 13 174.284 . . . . . . . . 72 S C . 51920 1 339 . 1 . 1 72 72 SER CA C 13 58.466 . . . . . . . . 72 S CA . 51920 1 340 . 1 . 1 72 72 SER CB C 13 63.572 . . . . . . . . 72 S CB . 51920 1 341 . 1 . 1 72 72 SER N N 15 117.011 . . . . . . . . 72 S N . 51920 1 342 . 1 . 1 73 73 ASP H H 1 8.128 . . . . . . . . 73 D HN . 51920 1 343 . 1 . 1 73 73 ASP C C 13 176.069 . . . . . . . . 73 D C . 51920 1 344 . 1 . 1 73 73 ASP CA C 13 54.448 . . . . . . . . 73 D CA . 51920 1 345 . 1 . 1 73 73 ASP CB C 13 40.677 . . . . . . . . 73 D CB . 51920 1 346 . 1 . 1 73 73 ASP N N 15 122.248 . . . . . . . . 73 D N . 51920 1 347 . 1 . 1 74 74 ASP H H 1 7.939 . . . . . . . . 74 D HN . 51920 1 348 . 1 . 1 74 74 ASP C C 13 176.120 . . . . . . . . 74 D C . 51920 1 349 . 1 . 1 74 74 ASP CA C 13 54.511 . . . . . . . . 74 D CA . 51920 1 350 . 1 . 1 74 74 ASP CB C 13 40.516 . . . . . . . . 74 D CB . 51920 1 351 . 1 . 1 74 74 ASP N N 15 119.985 . . . . . . . . 74 D N . 51920 1 352 . 1 . 1 75 75 TYR H H 1 7.785 . . . . . . . . 75 Y HN . 51920 1 353 . 1 . 1 75 75 TYR C C 13 175.615 . . . . . . . . 75 Y C . 51920 1 354 . 1 . 1 75 75 TYR CA C 13 58.412 . . . . . . . . 75 Y CA . 51920 1 355 . 1 . 1 75 75 TYR CB C 13 38.095 . . . . . . . . 75 Y CB . 51920 1 356 . 1 . 1 75 75 TYR N N 15 119.816 . . . . . . . . 75 Y N . 51920 1 357 . 1 . 1 76 76 LEU H H 1 7.684 . . . . . . . . 76 L HN . 51920 1 358 . 1 . 1 76 76 LEU C C 13 177.150 . . . . . . . . 76 L C . 51920 1 359 . 1 . 1 76 76 LEU CA C 13 55.203 . . . . . . . . 76 L CA . 51920 1 360 . 1 . 1 76 76 LEU CB C 13 41.964 . . . . . . . . 76 L CB . 51920 1 361 . 1 . 1 76 76 LEU N N 15 122.681 . . . . . . . . 76 L N . 51920 1 362 . 1 . 1 77 77 VAL H H 1 7.745 . . . . . . . . 77 V HN . 51920 1 363 . 1 . 1 77 77 VAL C C 13 176.262 . . . . . . . . 77 V C . 51920 1 364 . 1 . 1 77 77 VAL CA C 13 62.784 . . . . . . . . 77 V CA . 51920 1 365 . 1 . 1 77 77 VAL CB C 13 32.107 . . . . . . . . 77 V CB . 51920 1 366 . 1 . 1 77 77 VAL N N 15 121.278 . . . . . . . . 77 V N . 51920 1 367 . 1 . 1 78 78 LYS H H 1 8.050 . . . . . . . . 78 K HN . 51920 1 368 . 1 . 1 78 78 LYS C C 13 176.540 . . . . . . . . 78 K C . 51920 1 369 . 1 . 1 78 78 LYS CA C 13 56.338 . . . . . . . . 78 K CA . 51920 1 370 . 1 . 1 78 78 LYS CB C 13 32.463 . . . . . . . . 78 K CB . 51920 1 371 . 1 . 1 78 78 LYS N N 15 124.842 . . . . . . . . 78 K N . 51920 1 372 . 1 . 1 79 79 GLU H H 1 8.190 . . . . . . . . 79 E HN . 51920 1 373 . 1 . 1 79 79 GLU C C 13 176.544 . . . . . . . . 79 E C . 51920 1 374 . 1 . 1 79 79 GLU CA C 13 56.709 . . . . . . . . 79 E CA . 51920 1 375 . 1 . 1 79 79 GLU CB C 13 29.604 . . . . . . . . 79 E CB . 51920 1 376 . 1 . 1 79 79 GLU N N 15 121.767 . . . . . . . . 79 E N . 51920 1 377 . 1 . 1 80 80 GLN H H 1 8.136 . . . . . . . . 80 Q HN . 51920 1 378 . 1 . 1 80 80 GLN C C 13 176.023 . . . . . . . . 80 Q C . 51920 1 379 . 1 . 1 80 80 GLN CA C 13 55.873 . . . . . . . . 80 Q CA . 51920 1 380 . 1 . 1 80 80 GLN CB C 13 29.224 . . . . . . . . 80 Q CB . 51920 1 381 . 1 . 1 80 80 GLN N N 15 120.652 . . . . . . . . 80 Q N . 51920 1 382 . 1 . 1 81 81 GLU H H 1 8.215 . . . . . . . . 81 E HN . 51920 1 383 . 1 . 1 81 81 GLU C C 13 176.028 . . . . . . . . 81 E C . 51920 1 384 . 1 . 1 81 81 GLU CA C 13 56.734 . . . . . . . . 81 E CA . 51920 1 385 . 1 . 1 81 81 GLU CB C 13 29.918 . . . . . . . . 81 E CB . 51920 1 386 . 1 . 1 81 81 GLU N N 15 121.790 . . . . . . . . 81 E N . 51920 1 387 . 1 . 1 82 82 ASN H H 1 8.222 . . . . . . . . 82 N HN . 51920 1 388 . 1 . 1 82 82 ASN C C 13 174.804 . . . . . . . . 82 N C . 51920 1 389 . 1 . 1 82 82 ASN CA C 13 53.052 . . . . . . . . 82 N CA . 51920 1 390 . 1 . 1 82 82 ASN CB C 13 38.479 . . . . . . . . 82 N CB . 51920 1 391 . 1 . 1 82 82 ASN N N 15 119.158 . . . . . . . . 82 N N . 51920 1 392 . 1 . 1 83 83 LEU H H 1 7.869 . . . . . . . . 83 L HN . 51920 1 393 . 1 . 1 83 83 LEU C C 13 176.648 . . . . . . . . 83 L C . 51920 1 394 . 1 . 1 83 83 LEU CA C 13 55.084 . . . . . . . . 83 L CA . 51920 1 395 . 1 . 1 83 83 LEU CB C 13 41.910 . . . . . . . . 83 L CB . 51920 1 396 . 1 . 1 83 83 LEU N N 15 122.081 . . . . . . . . 83 L N . 51920 1 397 . 1 . 1 84 84 TYR H H 1 7.791 . . . . . . . . 84 Y HN . 51920 1 398 . 1 . 1 84 84 TYR C C 13 175.021 . . . . . . . . 84 Y C . 51920 1 399 . 1 . 1 84 84 TYR CA C 13 57.426 . . . . . . . . 84 Y CA . 51920 1 400 . 1 . 1 84 84 TYR CB C 13 38.432 . . . . . . . . 84 Y CB . 51920 1 401 . 1 . 1 84 84 TYR N N 15 119.525 . . . . . . . . 84 Y N . 51920 1 402 . 1 . 1 85 85 PHE H H 1 7.797 . . . . . . . . 85 F HN . 51920 1 403 . 1 . 1 85 85 PHE C C 13 174.332 . . . . . . . . 85 F C . 51920 1 404 . 1 . 1 85 85 PHE CA C 13 57.420 . . . . . . . . 85 F CA . 51920 1 405 . 1 . 1 85 85 PHE CB C 13 39.132 . . . . . . . . 85 F CB . 51920 1 406 . 1 . 1 85 85 PHE N N 15 121.349 . . . . . . . . 85 F N . 51920 1 407 . 1 . 1 86 86 GLN H H 1 7.567 . . . . . . . . 86 Q HN . 51920 1 408 . 1 . 1 86 86 GLN C C 13 180.110 . . . . . . . . 86 Q C . 51920 1 409 . 1 . 1 86 86 GLN CA C 13 57.162 . . . . . . . . 86 Q CA . 51920 1 410 . 1 . 1 86 86 GLN CB C 13 30.250 . . . . . . . . 86 Q CB . 51920 1 411 . 1 . 1 86 86 GLN N N 15 126.099 . . . . . . . . 86 Q N . 51920 1 stop_ save_