data_51940 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51940 _Entry.Title ; Backbone Assignment of Human Polymerase Theta MOTIF 2 phosphorylated by PLK1 ; _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 51940 2 Simona Miron . . . 0000-0003-0565-9958 51940 3 Liza Boeffard-Dosierre . . . . 51940 4 Julie Airs-Loeuilliette . . . . 51940 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51940 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 340 51940 '15N chemical shifts' 111 51940 '1H chemical shifts' 111 51940 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 . 51940 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51939 'Human Polymerase Theta MOTIF 2' 51940 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51940 _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. . . . 51940 1 2 'Marton Tibor' Kovacs M. T. . . 51940 1 3 Simona Miron S. . . . 51940 1 4 Emilie Mylne E. . . . 51940 1 5 Alexis Haan A. . . . 51940 1 6 Liza Boeffard-Dosierre L. . . . 51940 1 7 Rania Ghouil R. . . . 51940 1 8 Tatiana Popova T. . . . 51940 1 9 Florent Dingli F. . . . 51940 1 10 Damarys Loew D. . . . 51940 1 11 Josee Guirouilh-Barbat J. . . . 51940 1 12 Elaine 'Del Nery' E. . . . 51940 1 13 Sophie Zinn-Justin S. . . . 51940 1 14 Raphael Ceccaldi R. . . . 51940 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'polymerase; mitosis; DNA repair; double-strand break; phosphorylation; PLK1' 51940 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51940 _Assembly.ID 1 _Assembly.Name 'Human Polymerase Theta MOTIF 2 phosphorylated by PLK1' _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 phosphorylated by PLK1' 1 $entity_1 . . yes native no no . . . 51940 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51940 _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 ; ENQDTHQQLTQXNDEXIIFS EMDXVQMVEALDNVDIFPVQ EKNHZVVSPRALELXDPVLD EHHQGDQDGGDQDERAEKSK LTGTRQNHXFIWSGAXFDLS 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 yes _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 'In sequence : X corresponds to phosphorylated Serine, Z corresponds to phosphorylated Threonine.' _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 . 51940 1 2 . ASN . 51940 1 3 . GLN . 51940 1 4 . ASP . 51940 1 5 . THR . 51940 1 6 . HIS . 51940 1 7 . GLN . 51940 1 8 . GLN . 51940 1 9 . LEU . 51940 1 10 . THR . 51940 1 11 . GLN . 51940 1 12 . SEP . 51940 1 13 . ASN . 51940 1 14 . ASP . 51940 1 15 . GLU . 51940 1 16 . SEP . 51940 1 17 . ILE . 51940 1 18 . ILE . 51940 1 19 . PHE . 51940 1 20 . SER . 51940 1 21 . GLU . 51940 1 22 . MET . 51940 1 23 . ASP . 51940 1 24 . SEP . 51940 1 25 . VAL . 51940 1 26 . GLN . 51940 1 27 . MET . 51940 1 28 . VAL . 51940 1 29 . GLU . 51940 1 30 . ALA . 51940 1 31 . LEU . 51940 1 32 . ASP . 51940 1 33 . ASN . 51940 1 34 . VAL . 51940 1 35 . ASP . 51940 1 36 . ILE . 51940 1 37 . PHE . 51940 1 38 . PRO . 51940 1 39 . VAL . 51940 1 40 . GLN . 51940 1 41 . GLU . 51940 1 42 . LYS . 51940 1 43 . ASN . 51940 1 44 . HIS . 51940 1 45 . TPO . 51940 1 46 . VAL . 51940 1 47 . VAL . 51940 1 48 . SER . 51940 1 49 . PRO . 51940 1 50 . ARG . 51940 1 51 . ALA . 51940 1 52 . LEU . 51940 1 53 . GLU . 51940 1 54 . LEU . 51940 1 55 . SEP . 51940 1 56 . ASP . 51940 1 57 . PRO . 51940 1 58 . VAL . 51940 1 59 . LEU . 51940 1 60 . ASP . 51940 1 61 . GLU . 51940 1 62 . HIS . 51940 1 63 . HIS . 51940 1 64 . GLN . 51940 1 65 . GLY . 51940 1 66 . ASP . 51940 1 67 . GLN . 51940 1 68 . ASP . 51940 1 69 . GLY . 51940 1 70 . GLY . 51940 1 71 . ASP . 51940 1 72 . GLN . 51940 1 73 . ASP . 51940 1 74 . GLU . 51940 1 75 . ARG . 51940 1 76 . ALA . 51940 1 77 . GLU . 51940 1 78 . LYS . 51940 1 79 . SER . 51940 1 80 . LYS . 51940 1 81 . LEU . 51940 1 82 . THR . 51940 1 83 . GLY . 51940 1 84 . THR . 51940 1 85 . ARG . 51940 1 86 . GLN . 51940 1 87 . ASN . 51940 1 88 . HIS . 51940 1 89 . SEP . 51940 1 90 . PHE . 51940 1 91 . ILE . 51940 1 92 . TRP . 51940 1 93 . SER . 51940 1 94 . GLY . 51940 1 95 . ALA . 51940 1 96 . SEP . 51940 1 97 . PHE . 51940 1 98 . ASP . 51940 1 99 . LEU . 51940 1 100 . SER . 51940 1 101 . PRO . 51940 1 102 . GLY . 51940 1 103 . LEU . 51940 1 104 . GLN . 51940 1 105 . ARG . 51940 1 106 . ILE . 51940 1 107 . LEU . 51940 1 108 . ASP . 51940 1 109 . LYS . 51940 1 110 . VAL . 51940 1 111 . SER . 51940 1 112 . SER . 51940 1 113 . PRO . 51940 1 114 . LEU . 51940 1 115 . GLU . 51940 1 116 . ASN . 51940 1 117 . GLU . 51940 1 118 . LYS . 51940 1 119 . LEU . 51940 1 120 . LYS . 51940 1 121 . SER . 51940 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 51940 1 . ASN 2 2 51940 1 . GLN 3 3 51940 1 . ASP 4 4 51940 1 . THR 5 5 51940 1 . HIS 6 6 51940 1 . GLN 7 7 51940 1 . GLN 8 8 51940 1 . LEU 9 9 51940 1 . THR 10 10 51940 1 . GLN 11 11 51940 1 . SEP 12 12 51940 1 . ASN 13 13 51940 1 . ASP 14 14 51940 1 . GLU 15 15 51940 1 . SEP 16 16 51940 1 . ILE 17 17 51940 1 . ILE 18 18 51940 1 . PHE 19 19 51940 1 . SER 20 20 51940 1 . GLU 21 21 51940 1 . MET 22 22 51940 1 . ASP 23 23 51940 1 . SEP 24 24 51940 1 . VAL 25 25 51940 1 . GLN 26 26 51940 1 . MET 27 27 51940 1 . VAL 28 28 51940 1 . GLU 29 29 51940 1 . ALA 30 30 51940 1 . LEU 31 31 51940 1 . ASP 32 32 51940 1 . ASN 33 33 51940 1 . VAL 34 34 51940 1 . ASP 35 35 51940 1 . ILE 36 36 51940 1 . PHE 37 37 51940 1 . PRO 38 38 51940 1 . VAL 39 39 51940 1 . GLN 40 40 51940 1 . GLU 41 41 51940 1 . LYS 42 42 51940 1 . ASN 43 43 51940 1 . HIS 44 44 51940 1 . TPO 45 45 51940 1 . VAL 46 46 51940 1 . VAL 47 47 51940 1 . SER 48 48 51940 1 . PRO 49 49 51940 1 . ARG 50 50 51940 1 . ALA 51 51 51940 1 . LEU 52 52 51940 1 . GLU 53 53 51940 1 . LEU 54 54 51940 1 . SEP 55 55 51940 1 . ASP 56 56 51940 1 . PRO 57 57 51940 1 . VAL 58 58 51940 1 . LEU 59 59 51940 1 . ASP 60 60 51940 1 . GLU 61 61 51940 1 . HIS 62 62 51940 1 . HIS 63 63 51940 1 . GLN 64 64 51940 1 . GLY 65 65 51940 1 . ASP 66 66 51940 1 . GLN 67 67 51940 1 . ASP 68 68 51940 1 . GLY 69 69 51940 1 . GLY 70 70 51940 1 . ASP 71 71 51940 1 . GLN 72 72 51940 1 . ASP 73 73 51940 1 . GLU 74 74 51940 1 . ARG 75 75 51940 1 . ALA 76 76 51940 1 . GLU 77 77 51940 1 . LYS 78 78 51940 1 . SER 79 79 51940 1 . LYS 80 80 51940 1 . LEU 81 81 51940 1 . THR 82 82 51940 1 . GLY 83 83 51940 1 . THR 84 84 51940 1 . ARG 85 85 51940 1 . GLN 86 86 51940 1 . ASN 87 87 51940 1 . HIS 88 88 51940 1 . SEP 89 89 51940 1 . PHE 90 90 51940 1 . ILE 91 91 51940 1 . TRP 92 92 51940 1 . SER 93 93 51940 1 . GLY 94 94 51940 1 . ALA 95 95 51940 1 . SEP 96 96 51940 1 . PHE 97 97 51940 1 . ASP 98 98 51940 1 . LEU 99 99 51940 1 . SER 100 100 51940 1 . PRO 101 101 51940 1 . GLY 102 102 51940 1 . LEU 103 103 51940 1 . GLN 104 104 51940 1 . ARG 105 105 51940 1 . ILE 106 106 51940 1 . LEU 107 107 51940 1 . ASP 108 108 51940 1 . LYS 109 109 51940 1 . VAL 110 110 51940 1 . SER 111 111 51940 1 . SER 112 112 51940 1 . PRO 113 113 51940 1 . LEU 114 114 51940 1 . GLU 115 115 51940 1 . ASN 116 116 51940 1 . GLU 117 117 51940 1 . LYS 118 118 51940 1 . LEU 119 119 51940 1 . LYS 120 120 51940 1 . SER 121 121 51940 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 51940 _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 . . . . . . . . . . . . . 51940 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 51940 _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 . . . 51940 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 51940 _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 51940 SEP C(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 51940 SEP C([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51940 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 51940 SEP N[C@@H](CO[P](O)(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 51940 SEP N[CH](CO[P](O)(O)=O)C(O)=O SMILES CACTVS 3.341 51940 SEP O=P(O)(O)OCC(C(=O)O)N SMILES ACDLabs 10.04 51940 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 51940 SEP O-phosphono-L-serine 'SYSTEMATIC NAME' ACDLabs 10.04 51940 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 . 51940 SEP CA CA CA CA . C . . S 0 . . . 1 N N . . . . 12.373 . 44.600 . -6.265 . 0.401 0.620 1.687 2 . 51940 SEP CB CB CB CB . C . . N 0 . . . 1 N N . . . . 11.077 . 45.353 . -6.305 . -0.139 0.015 0.391 3 . 51940 SEP OG OG OG OG . O . . N 0 . . . 1 N N . . . . 10.895 . 45.809 . -7.608 . 0.477 0.655 -0.727 4 . 51940 SEP C C C C . C . . N 0 . . . 1 N N . . . . 13.435 . 45.364 . -6.941 . -0.249 -0.053 2.867 5 . 51940 SEP O O O O . O . . N 0 . . . 1 N N . . . . 14.373 . 45.871 . -6.303 . 0.254 -1.038 3.354 6 . 51940 SEP OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 13.281 . 45.410 . -8.244 . -1.389 0.439 3.377 7 . 51940 SEP P P P P . P . . N 0 . . . 1 N N . . . . 9.607 . 45.328 . -8.384 . -0.135 -0.027 -2.050 8 . 51940 SEP O1P O1P O1P O1P . O . . N 0 . . . 1 N N . . . . 9.500 . 46.086 . -9.633 . -1.601 0.172 -2.074 9 . 51940 SEP O2P O2P O2P O2P . O . . N 0 . . . 1 N N . . . . 9.829 . 43.907 . -8.669 . 0.520 0.649 -3.356 10 . 51940 SEP O3P O3P O3P O3P . O . . N 0 . . . 1 N N . . . . 8.402 . 45.541 . -7.535 . 0.191 -1.603 -2.041 11 . 51940 SEP H H H H . H . . N 0 . . . 1 N N . . . . 13.632 . 43.621 . -4.921 . 2.237 0.796 0.895 12 . 51940 SEP H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . 12.001 . 43.575 . -4.540 . 2.013 -0.574 1.727 13 . 51940 SEP HA HA HA HA . H . . N 0 . . . 1 N N . . . . 12.213 . 43.656 . -6.837 . 0.179 1.687 1.711 14 . 51940 SEP HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 10.214 . 44.753 . -5.930 . 0.082 -1.051 0.367 15 . 51940 SEP HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 11.026 . 46.170 . -5.548 . -1.218 0.163 0.344 16 . 51940 SEP HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 13.966 . 45.902 . -8.680 . -1.807 0.006 4.134 17 . 51940 SEP HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 N N . . . . 9.054 . 43.617 . -9.135 . 0.127 0.212 -4.124 18 . 51940 SEP HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 N N . . . . 7.627 . 45.251 . -8.001 . 1.154 -1.689 -2.025 19 . 51940 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 . 51940 SEP 2 . SING N H N N 2 . 51940 SEP 3 . SING N H2 N N 3 . 51940 SEP 4 . SING CA CB N N 4 . 51940 SEP 5 . SING CA C N N 5 . 51940 SEP 6 . SING CA HA N N 6 . 51940 SEP 7 . SING CB OG N N 7 . 51940 SEP 8 . SING CB HB2 N N 8 . 51940 SEP 9 . SING CB HB3 N N 9 . 51940 SEP 10 . SING OG P N N 10 . 51940 SEP 11 . DOUB C O N N 11 . 51940 SEP 12 . SING C OXT N N 12 . 51940 SEP 13 . SING OXT HXT N N 13 . 51940 SEP 14 . DOUB P O1P N N 14 . 51940 SEP 15 . SING P O2P N N 15 . 51940 SEP 16 . SING P O3P N N 16 . 51940 SEP 17 . SING O2P HOP2 N N 17 . 51940 SEP 18 . SING O3P HOP3 N N 18 . 51940 SEP stop_ save_ save_chem_comp_TPO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TPO _Chem_comp.Entry_ID 51940 _Chem_comp.ID TPO _Chem_comp.Provenance PDB _Chem_comp.Name PHOSPHOTHREONINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code TPO _Chem_comp.PDB_code TPO _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 T _Chem_comp.Three_letter_code TPO _Chem_comp.Number_atoms_all 22 _Chem_comp.Number_atoms_nh 12 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/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 THR _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 PHOSPHONOTHREONINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H10 N O6 P' _Chem_comp.Formula_weight 199.099 _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 1FMO _Chem_comp.Processing_site EBI _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 CC(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 51940 TPO C[C@@H](O[P](O)(O)=O)[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 51940 TPO C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51940 TPO C[CH](O[P](O)(O)=O)[CH](N)C(O)=O SMILES CACTVS 3.341 51940 TPO InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1 InChI InChI 1.03 51940 TPO O=P(O)(O)OC(C(N)C(=O)O)C SMILES ACDLabs 10.04 51940 TPO USRGIUJOYOXOQJ-GBXIJSLDSA-N InChIKey InChI 1.03 51940 TPO 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,3R)-2-amino-3-phosphonooxy-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 51940 TPO O-phosphono-L-threonine 'SYSTEMATIC NAME' ACDLabs 10.04 51940 TPO 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 . . . . 21.891 . 2.133 . -14.748 . 1.153 -1.040 2.377 1 . 51940 TPO CA CA CA CA . C . . S 0 . . . 1 N N . . . . 22.318 . 2.994 . -13.673 . 0.572 0.199 1.844 2 . 51940 TPO CB CB CB CB . C . . R 0 . . . 1 N N . . . . 21.313 . 4.075 . -13.361 . 1.111 0.449 0.434 3 . 51940 TPO CG2 CG2 CG2 CG2 . C . . N 0 . . . 1 N N . . . . 21.837 . 5.045 . -12.302 . 2.634 0.580 0.485 4 . 51940 TPO OG1 OG1 OG1 OG1 . O . . N 0 . . . 1 N N . . . . 20.898 . 4.716 . -14.523 . 0.755 -0.645 -0.412 5 . 51940 TPO P P P P . P . . N 0 . . . 1 N N . . . . 19.424 . 4.424 . -14.993 . -0.142 -0.039 -1.603 6 . 51940 TPO O1P O1P O1P O1P . O . . N 0 . . . 1 N N . . . . 19.358 . 5.014 . -16.321 . 0.644 0.968 -2.350 7 . 51940 TPO O2P O2P O2P O2P . O . . N 0 . . . 1 N N . . . . 19.243 . 2.986 . -14.834 . -0.580 -1.224 -2.601 8 . 51940 TPO O3P O3P O3P O3P . O . . N 0 . . . 1 N N . . . . 18.506 . 5.082 . -14.021 . -1.456 0.656 -0.985 9 . 51940 TPO C C C C . C . . N 0 . . . 1 N N . . . . 22.539 . 2.278 . -12.384 . -0.927 0.070 1.794 10 . 51940 TPO O O O O . O . . N 0 . . . 1 N N . . . . 21.778 . 1.390 . -12.005 . -1.435 -1.012 1.626 11 . 51940 TPO OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 23.582 . 2.721 . -11.720 . -1.700 1.159 1.935 12 . 51940 TPO H H H H . H . . N 0 . . . 1 N N . . . . 22.570 . 1.402 . -14.958 . 2.154 -0.949 2.296 13 . 51940 TPO H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . 21.663 . 2.673 . -15.582 . 0.877 -1.782 1.751 14 . 51940 TPO HA HA HA HA . H . . N 0 . . . 1 N N . . . . 23.275 . 3.418 . -14.056 . 0.844 1.034 2.490 15 . 51940 TPO HB HB HB HB . H . . N 0 . . . 1 N N . . . . 20.410 . 3.593 . -12.916 . 0.680 1.369 0.039 16 . 51940 TPO HG21 HG21 HG21 1HG2 . H . . N 0 . . . 0 N N . . . . 21.094 . 5.844 . -12.071 . 3.065 -0.339 0.881 17 . 51940 TPO HG22 HG22 HG22 2HG2 . H . . N 0 . . . 0 N N . . . . 22.154 . 4.506 . -11.378 . 3.018 0.758 -0.518 18 . 51940 TPO HG23 HG23 HG23 3HG2 . H . . N 0 . . . 0 N N . . . . 22.821 . 5.477 . -12.598 . 2.906 1.415 1.131 19 . 51940 TPO HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 N N . . . . 18.353 . 2.809 . -15.117 . -1.114 -0.819 -3.298 20 . 51940 TPO HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 N N . . . . 17.616 . 4.905 . -14.304 . -1.938 -0.033 -0.509 21 . 51940 TPO HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 23.722 . 2.264 . -10.898 . -2.662 1.076 1.902 22 . 51940 TPO 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 . 51940 TPO 2 . SING N H N N 2 . 51940 TPO 3 . SING N H2 N N 3 . 51940 TPO 4 . SING CA CB N N 4 . 51940 TPO 5 . SING CA C N N 5 . 51940 TPO 6 . SING CA HA N N 6 . 51940 TPO 7 . SING CB CG2 N N 7 . 51940 TPO 8 . SING CB OG1 N N 8 . 51940 TPO 9 . SING CB HB N N 9 . 51940 TPO 10 . SING CG2 HG21 N N 10 . 51940 TPO 11 . SING CG2 HG22 N N 11 . 51940 TPO 12 . SING CG2 HG23 N N 12 . 51940 TPO 13 . SING OG1 P N N 13 . 51940 TPO 14 . DOUB P O1P N N 14 . 51940 TPO 15 . SING P O2P N N 15 . 51940 TPO 16 . SING P O3P N N 16 . 51940 TPO 17 . SING O2P HOP2 N N 17 . 51940 TPO 18 . SING O3P HOP3 N N 18 . 51940 TPO 19 . DOUB C O N N 19 . 51940 TPO 20 . SING C OXT N N 20 . 51940 TPO 21 . SING OXT HXT N N 21 . 51940 TPO stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51940 _Sample.ID 1 _Sample.Name 'Human Polymerase Theta MOTIF 2 phosphorylated by PLK1' _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 phosphorylated by PLK1' '[U-95% 13C; U-95% 15N]' . . 1 $entity_1 . . 300 . . uM . . . . 51940 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 51940 _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 51940 1 pH 7 . pH 51940 1 pressure 1 . atm 51940 1 temperature 283 . K 51940 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51940 _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' . 51940 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 51940 _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 51940 _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 . . . . . . . . . . . . . . . . . 51940 1 2 '3D CBCA(CO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51940 1 3 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51940 1 4 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51940 1 5 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51940 1 6 '3D HNCACO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51940 1 7 '3D HNCANNH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51940 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 51940 _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 . . . . . . 51940 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 51940 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect . . . . . . 51940 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 51940 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Backbone Assignment of Human Polymerase Theta MOTIF 2 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' . . . 51940 1 2 '3D CBCA(CO)NH' . . . 51940 1 3 '3D HNCA' . . . 51940 1 4 '3D HNCACB' . . . 51940 1 5 '3D HNCO' . . . 51940 1 6 '3D HNCACO' . . . 51940 1 7 '3D HNCANNH' . . . 51940 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 . . 51940 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 ASN H H 1 8.38397654000706 . . . . . . . . 2 N H . 51940 1 2 . 1 . 1 2 2 ASN C C 13 174.82567187735 . . . . . . . . 2 N C . 51940 1 3 . 1 . 1 2 2 ASN CA C 13 53.2085454892367 . . . . . . . . 2 N CA . 51940 1 4 . 1 . 1 2 2 ASN CB C 13 38.5553055703639 . . . . . . . . 2 N CB . 51940 1 5 . 1 . 1 2 2 ASN N N 15 118.969669267504 . . . . . . . . 2 N N . 51940 1 6 . 1 . 1 3 3 GLN H H 1 8.76045788534854 . . . . . . . . 3 Q H . 51940 1 7 . 1 . 1 3 3 GLN C C 13 175.455957588087 . . . . . . . . 3 Q C . 51940 1 8 . 1 . 1 3 3 GLN CA C 13 55.7476976197212 . . . . . . . . 3 Q CA . 51940 1 9 . 1 . 1 3 3 GLN CB C 13 29.0339979063719 . . . . . . . . 3 Q CB . 51940 1 10 . 1 . 1 3 3 GLN N N 15 121.559960492554 . . . . . . . . 3 Q N . 51940 1 11 . 1 . 1 4 4 ASP H H 1 8.52074602463176 . . . . . . . . 4 D H . 51940 1 12 . 1 . 1 4 4 ASP C C 13 176.528400716475 . . . . . . . . 4 D C . 51940 1 13 . 1 . 1 4 4 ASP CA C 13 54.4249209258705 . . . . . . . . 4 D CA . 51940 1 14 . 1 . 1 4 4 ASP CB C 13 40.8520905822515 . . . . . . . . 4 D CB . 51940 1 15 . 1 . 1 4 4 ASP N N 15 121.748102121104 . . . . . . . . 4 D N . 51940 1 16 . 1 . 1 5 5 THR H H 1 8.1811171033978 . . . . . . . . 5 T H . 51940 1 17 . 1 . 1 5 5 THR C C 13 174.66377639548 . . . . . . . . 5 T C . 51940 1 18 . 1 . 1 5 5 THR CA C 13 61.7498804125935 . . . . . . . . 5 T CA . 51940 1 19 . 1 . 1 5 5 THR CB C 13 69.2306876797229 . . . . . . . . 5 T CB . 51940 1 20 . 1 . 1 5 5 THR N N 15 114.369660744199 . . . . . . . . 5 T N . 51940 1 21 . 1 . 1 6 6 HIS H H 1 8.58987650267747 . . . . . . . . 6 H H . 51940 1 22 . 1 . 1 6 6 HIS CA C 13 55.6682225689292 . . . . . . . . 6 H CA . 51940 1 23 . 1 . 1 6 6 HIS CB C 13 28.4099144041538 . . . . . . . . 6 H CB . 51940 1 24 . 1 . 1 6 6 HIS N N 15 120.4937618773 . . . . . . . . 6 H N . 51940 1 25 . 1 . 1 8 8 GLN H H 1 8.58891493975922 . . . . . . . . 8 Q H . 51940 1 26 . 1 . 1 8 8 GLN C C 13 175.650414952646 . . . . . . . . 8 Q C . 51940 1 27 . 1 . 1 8 8 GLN CA C 13 56.0600004363805 . . . . . . . . 8 Q CA . 51940 1 28 . 1 . 1 8 8 GLN CB C 13 40.8279660125928 . . . . . . . . 8 Q CB . 51940 1 29 . 1 . 1 8 8 GLN N N 15 122.150649519637 . . . . . . . . 8 Q N . 51940 1 30 . 1 . 1 9 9 LEU H H 1 8.51906784667379 . . . . . . . . 9 L H . 51940 1 31 . 1 . 1 9 9 LEU C C 13 177.349275793052 . . . . . . . . 9 L C . 51940 1 32 . 1 . 1 9 9 LEU CA C 13 54.9944011205807 . . . . . . . . 9 L CA . 51940 1 33 . 1 . 1 9 9 LEU CB C 13 42.0486913137137 . . . . . . . . 9 L CB . 51940 1 34 . 1 . 1 9 9 LEU N N 15 124.285015773004 . . . . . . . . 9 L N . 51940 1 35 . 1 . 1 10 10 THR H H 1 8.24938884968343 . . . . . . . . 10 T H . 51940 1 36 . 1 . 1 10 10 THR C C 13 174.18677451565 . . . . . . . . 10 T C . 51940 1 37 . 1 . 1 10 10 THR CA C 13 61.2834389638155 . . . . . . . . 10 T CA . 51940 1 38 . 1 . 1 10 10 THR CB C 13 69.696307875216 . . . . . . . . 10 T CB . 51940 1 39 . 1 . 1 10 10 THR N N 15 115.128307179504 . . . . . . . . 10 T N . 51940 1 40 . 1 . 1 11 11 GLN H H 1 8.57912104906213 . . . . . . . . 11 Q H . 51940 1 41 . 1 . 1 11 11 GLN C C 13 175.94207384308 . . . . . . . . 11 Q C . 51940 1 42 . 1 . 1 11 11 GLN CA C 13 55.441516611725 . . . . . . . . 11 Q CA . 51940 1 43 . 1 . 1 11 11 GLN CB C 13 29.4043450988829 . . . . . . . . 11 Q CB . 51940 1 44 . 1 . 1 11 11 GLN N N 15 122.592427262101 . . . . . . . . 11 Q N . 51940 1 45 . 1 . 1 12 12 SEP H H 1 8.92239103648641 . . . . . . . . 12 SEP H . 51940 1 46 . 1 . 1 12 12 SEP C C 13 173.780986669111 . . . . . . . . 12 SEP C . 51940 1 47 . 1 . 1 12 12 SEP CA C 13 57.8395481556653 . . . . . . . . 12 SEP CA . 51940 1 48 . 1 . 1 12 12 SEP CB C 13 65.6221554763615 . . . . . . . . 12 SEP CB . 51940 1 49 . 1 . 1 12 12 SEP N N 15 118.276098755085 . . . . . . . . 12 SEP N . 51940 1 50 . 1 . 1 13 13 ASN H H 1 8.580759226568 . . . . . . . . 13 N H . 51940 1 51 . 1 . 1 13 13 ASN C C 13 174.57671155527 . . . . . . . . 13 N C . 51940 1 52 . 1 . 1 13 13 ASN CA C 13 53.2908150802832 . . . . . . . . 13 N CA . 51940 1 53 . 1 . 1 13 13 ASN CB C 13 38.7077130209654 . . . . . . . . 13 N CB . 51940 1 54 . 1 . 1 13 13 ASN N N 15 120.528696824794 . . . . . . . . 13 N N . 51940 1 55 . 1 . 1 14 14 ASP H H 1 8.41480763464306 . . . . . . . . 14 D H . 51940 1 56 . 1 . 1 14 14 ASP C C 13 176.018191082972 . . . . . . . . 14 D C . 51940 1 57 . 1 . 1 14 14 ASP CA C 13 53.2276856903918 . . . . . . . . 14 D CA . 51940 1 58 . 1 . 1 14 14 ASP CB C 13 40.5704893073998 . . . . . . . . 14 D CB . 51940 1 59 . 1 . 1 14 14 ASP N N 15 121.379660659386 . . . . . . . . 14 D N . 51940 1 60 . 1 . 1 15 15 GLU H H 1 8.42339195950491 . . . . . . . . 15 E H . 51940 1 61 . 1 . 1 15 15 GLU C C 13 176.429167023498 . . . . . . . . 15 E C . 51940 1 62 . 1 . 1 15 15 GLU CA C 13 56.8254808541387 . . . . . . . . 15 E CA . 51940 1 63 . 1 . 1 15 15 GLU CB C 13 29.7429435928352 . . . . . . . . 15 E CB . 51940 1 64 . 1 . 1 15 15 GLU N N 15 121.375379415406 . . . . . . . . 15 E N . 51940 1 65 . 1 . 1 16 16 SEP H H 1 8.71798509341939 . . . . . . . . 16 SEP H . 51940 1 66 . 1 . 1 16 16 SEP C C 13 173.712414133 . . . . . . . . 16 SEP C . 51940 1 67 . 1 . 1 16 16 SEP CA C 13 57.4838901031762 . . . . . . . . 16 SEP CA . 51940 1 68 . 1 . 1 16 16 SEP CB C 13 65.5755798909813 . . . . . . . . 16 SEP CB . 51940 1 69 . 1 . 1 16 16 SEP N N 15 117.826783467406 . . . . . . . . 16 SEP N . 51940 1 70 . 1 . 1 17 17 ILE H H 1 8.20367415612616 . . . . . . . . 17 I H . 51940 1 71 . 1 . 1 17 17 ILE C C 13 175.636015769663 . . . . . . . . 17 I C . 51940 1 72 . 1 . 1 17 17 ILE CA C 13 60.6840818915516 . . . . . . . . 17 I CA . 51940 1 73 . 1 . 1 17 17 ILE CB C 13 38.3623341750353 . . . . . . . . 17 I CB . 51940 1 74 . 1 . 1 17 17 ILE N N 15 123.337519129896 . . . . . . . . 17 I N . 51940 1 75 . 1 . 1 18 18 ILE H H 1 8.24702550022708 . . . . . . . . 18 I H . 51940 1 76 . 1 . 1 18 18 ILE C C 13 175.785534477431 . . . . . . . . 18 I C . 51940 1 77 . 1 . 1 18 18 ILE CA C 13 60.716048527509 . . . . . . . . 18 I CA . 51940 1 78 . 1 . 1 18 18 ILE CB C 13 38.3193969046697 . . . . . . . . 18 I CB . 51940 1 79 . 1 . 1 18 18 ILE N N 15 125.822021717042 . . . . . . . . 18 I N . 51940 1 80 . 1 . 1 19 19 PHE H H 1 8.51985059615104 . . . . . . . . 19 F H . 51940 1 81 . 1 . 1 19 19 PHE C C 13 175.490733204979 . . . . . . . . 19 F C . 51940 1 82 . 1 . 1 19 19 PHE CA C 13 57.803440307267 . . . . . . . . 19 F CA . 51940 1 83 . 1 . 1 19 19 PHE CB C 13 39.3443515915423 . . . . . . . . 19 F CB . 51940 1 84 . 1 . 1 19 19 PHE N N 15 125.906349616898 . . . . . . . . 19 F N . 51940 1 85 . 1 . 1 20 20 SER H H 1 8.28181995359007 . . . . . . . . 20 S H . 51940 1 86 . 1 . 1 20 20 SER C C 13 173.953685635339 . . . . . . . . 20 S C . 51940 1 87 . 1 . 1 20 20 SER CA C 13 57.78293357566 . . . . . . . . 20 S CA . 51940 1 88 . 1 . 1 20 20 SER CB C 13 63.6138882264494 . . . . . . . . 20 S CB . 51940 1 89 . 1 . 1 20 20 SER N N 15 118.169985375209 . . . . . . . . 20 S N . 51940 1 90 . 1 . 1 21 21 GLU H H 1 8.49083676183787 . . . . . . . . 21 E H . 51940 1 91 . 1 . 1 21 21 GLU C C 13 176.138982507969 . . . . . . . . 21 E C . 51940 1 92 . 1 . 1 21 21 GLU CA C 13 56.1494705826044 . . . . . . . . 21 E CA . 51940 1 93 . 1 . 1 21 21 GLU CB C 13 29.7862463565543 . . . . . . . . 21 E CB . 51940 1 94 . 1 . 1 21 21 GLU N N 15 122.952576739617 . . . . . . . . 21 E N . 51940 1 95 . 1 . 1 22 22 MET H H 1 8.35312473090248 . . . . . . . . 22 M H . 51940 1 96 . 1 . 1 22 22 MET C C 13 175.73438290517 . . . . . . . . 22 M C . 51940 1 97 . 1 . 1 22 22 MET CA C 13 55.1865211991619 . . . . . . . . 22 M CA . 51940 1 98 . 1 . 1 22 22 MET CB C 13 32.5405477117747 . . . . . . . . 22 M CB . 51940 1 99 . 1 . 1 22 22 MET N N 15 121.007201586204 . . . . . . . . 22 M N . 51940 1 100 . 1 . 1 23 23 ASP H H 1 8.39183291983659 . . . . . . . . 23 D H . 51940 1 101 . 1 . 1 23 23 ASP C C 13 176.120932882755 . . . . . . . . 23 D C . 51940 1 102 . 1 . 1 23 23 ASP CA C 13 54.1071662417328 . . . . . . . . 23 D CA . 51940 1 103 . 1 . 1 23 23 ASP CB C 13 41.1513912500813 . . . . . . . . 23 D CB . 51940 1 104 . 1 . 1 23 23 ASP N N 15 122.364797173131 . . . . . . . . 23 D N . 51940 1 105 . 1 . 1 24 24 SEP H H 1 8.81546995713886 . . . . . . . . 24 SEP H . 51940 1 106 . 1 . 1 24 24 SEP C C 13 174.315516347635 . . . . . . . . 24 SEP C . 51940 1 107 . 1 . 1 24 24 SEP CA C 13 57.5892426851978 . . . . . . . . 24 SEP CA . 51940 1 108 . 1 . 1 24 24 SEP CB C 13 65.6678143255412 . . . . . . . . 24 SEP CB . 51940 1 109 . 1 . 1 24 24 SEP N N 15 117.264038215478 . . . . . . . . 24 SEP N . 51940 1 110 . 1 . 1 25 25 VAL H H 1 8.31589031174897 . . . . . . . . 25 V H . 51940 1 111 . 1 . 1 25 25 VAL C C 13 176.15331252535 . . . . . . . . 25 V C . 51940 1 112 . 1 . 1 25 25 VAL CA C 13 62.7051525339484 . . . . . . . . 25 V CA . 51940 1 113 . 1 . 1 25 25 VAL CB C 13 32.0960699822753 . . . . . . . . 25 V CB . 51940 1 114 . 1 . 1 25 25 VAL N N 15 122.945489971002 . . . . . . . . 25 V N . 51940 1 115 . 1 . 1 26 26 GLN H H 1 8.52176571430949 . . . . . . . . 26 Q H . 51940 1 116 . 1 . 1 26 26 GLN C C 13 175.895159184571 . . . . . . . . 26 Q C . 51940 1 117 . 1 . 1 26 26 GLN CA C 13 55.5205839453265 . . . . . . . . 26 Q CA . 51940 1 118 . 1 . 1 26 26 GLN CB C 13 28.7592622637749 . . . . . . . . 26 Q CB . 51940 1 119 . 1 . 1 26 26 GLN N N 15 124.304802533527 . . . . . . . . 26 Q N . 51940 1 120 . 1 . 1 27 27 MET H H 1 8.52534377086121 . . . . . . . . 27 M H . 51940 1 121 . 1 . 1 27 27 MET C C 13 176.002776196796 . . . . . . . . 27 M C . 51940 1 122 . 1 . 1 27 27 MET CA C 13 55.3409972088412 . . . . . . . . 27 M CA . 51940 1 123 . 1 . 1 27 27 MET CB C 13 31.1949293307447 . . . . . . . . 27 M CB . 51940 1 124 . 1 . 1 27 27 MET N N 15 122.608114830892 . . . . . . . . 27 M N . 51940 1 125 . 1 . 1 28 28 VAL H H 1 8.2238382186571 . . . . . . . . 28 V H . 51940 1 126 . 1 . 1 28 28 VAL C C 13 176.035949987928 . . . . . . . . 28 V C . 51940 1 127 . 1 . 1 28 28 VAL CA C 13 62.2950313385606 . . . . . . . . 28 V CA . 51940 1 128 . 1 . 1 28 28 VAL CB C 13 32.6191816926002 . . . . . . . . 28 V CB . 51940 1 129 . 1 . 1 28 28 VAL N N 15 122.058017349495 . . . . . . . . 28 V N . 51940 1 130 . 1 . 1 29 29 GLU H H 1 8.52854689974589 . . . . . . . . 29 E H . 51940 1 131 . 1 . 1 29 29 GLU C C 13 175.89086075836 . . . . . . . . 29 E C . 51940 1 132 . 1 . 1 29 29 GLU CA C 13 56.2559538893401 . . . . . . . . 29 E CA . 51940 1 133 . 1 . 1 29 29 GLU CB C 13 30.0757390968502 . . . . . . . . 29 E CB . 51940 1 134 . 1 . 1 29 29 GLU N N 15 125.056472458802 . . . . . . . . 29 E N . 51940 1 135 . 1 . 1 30 30 ALA H H 1 8.4185376365287 . . . . . . . . 30 A H . 51940 1 136 . 1 . 1 30 30 ALA C C 13 177.523767014603 . . . . . . . . 30 A C . 51940 1 137 . 1 . 1 30 30 ALA CA C 13 52.2993129175156 . . . . . . . . 30 A CA . 51940 1 138 . 1 . 1 30 30 ALA CB C 13 18.870922729373 . . . . . . . . 30 A CB . 51940 1 139 . 1 . 1 30 30 ALA N N 15 125.647585458938 . . . . . . . . 30 A N . 51940 1 140 . 1 . 1 31 31 LEU H H 1 8.30594138720602 . . . . . . . . 31 L H . 51940 1 141 . 1 . 1 31 31 LEU C C 13 177.04598156606 . . . . . . . . 31 L C . 51940 1 142 . 1 . 1 31 31 LEU CA C 13 55.8845245540142 . . . . . . . . 31 L CA . 51940 1 143 . 1 . 1 31 31 LEU CB C 13 42.1259690932929 . . . . . . . . 31 L CB . 51940 1 144 . 1 . 1 31 31 LEU N N 15 121.701117660003 . . . . . . . . 31 L N . 51940 1 145 . 1 . 1 32 32 ASP H H 1 8.33382914847073 . . . . . . . . 32 D H . 51940 1 146 . 1 . 1 32 32 ASP C C 13 175.677796525053 . . . . . . . . 32 D C . 51940 1 147 . 1 . 1 32 32 ASP CA C 13 54.1070590238086 . . . . . . . . 32 D CA . 51940 1 148 . 1 . 1 32 32 ASP CB C 13 40.6467275843024 . . . . . . . . 32 D CB . 51940 1 149 . 1 . 1 32 32 ASP N N 15 120.503070443189 . . . . . . . . 32 D N . 51940 1 150 . 1 . 1 33 33 ASN H H 1 8.34777976052299 . . . . . . . . 33 N H . 51940 1 151 . 1 . 1 33 33 ASN C C 13 174.997612568188 . . . . . . . . 33 N C . 51940 1 152 . 1 . 1 33 33 ASN CA C 13 53.0298763997852 . . . . . . . . 33 N CA . 51940 1 153 . 1 . 1 33 33 ASN CB C 13 38.5355012714862 . . . . . . . . 33 N CB . 51940 1 154 . 1 . 1 33 33 ASN N N 15 118.913719299098 . . . . . . . . 33 N N . 51940 1 155 . 1 . 1 34 34 VAL H H 1 8.07864192783643 . . . . . . . . 34 V H . 51940 1 156 . 1 . 1 34 34 VAL C C 13 175.562664058629 . . . . . . . . 34 V C . 51940 1 157 . 1 . 1 34 34 VAL CA C 13 62.0642050784081 . . . . . . . . 34 V CA . 51940 1 158 . 1 . 1 34 34 VAL CB C 13 32.2549993097782 . . . . . . . . 34 V CB . 51940 1 159 . 1 . 1 34 34 VAL N N 15 119.807374037996 . . . . . . . . 34 V N . 51940 1 160 . 1 . 1 35 35 ASP H H 1 8.41344391155304 . . . . . . . . 35 D H . 51940 1 161 . 1 . 1 35 35 ASP C C 13 175.517847182333 . . . . . . . . 35 D C . 51940 1 162 . 1 . 1 35 35 ASP CA C 13 54.1920316070318 . . . . . . . . 35 D CA . 51940 1 163 . 1 . 1 35 35 ASP CB C 13 40.8305290192366 . . . . . . . . 35 D CB . 51940 1 164 . 1 . 1 35 35 ASP N N 15 123.738005082247 . . . . . . . . 35 D N . 51940 1 165 . 1 . 1 36 36 ILE H H 1 7.89924574312895 . . . . . . . . 36 I H . 51940 1 166 . 1 . 1 36 36 ILE C C 13 175.40700530178 . . . . . . . . 36 I C . 51940 1 167 . 1 . 1 36 36 ILE CA C 13 60.780764172785 . . . . . . . . 36 I CA . 51940 1 168 . 1 . 1 36 36 ILE CB C 13 38.4621356232091 . . . . . . . . 36 I CB . 51940 1 169 . 1 . 1 36 36 ILE N N 15 120.026551055104 . . . . . . . . 36 I N . 51940 1 170 . 1 . 1 37 37 PHE H H 1 8.33818802131987 . . . . . . . . 37 F H . 51940 1 171 . 1 . 1 37 37 PHE C C 13 173.429412082407 . . . . . . . . 37 F C . 51940 1 172 . 1 . 1 37 37 PHE CA C 13 55.3074281848967 . . . . . . . . 37 F CA . 51940 1 173 . 1 . 1 37 37 PHE CB C 13 38.6637784522026 . . . . . . . . 37 F CB . 51940 1 174 . 1 . 1 37 37 PHE N N 15 125.038084465046 . . . . . . . . 37 F N . 51940 1 175 . 1 . 1 38 38 PRO C C 13 176.681533124867 . . . . . . . . 38 P C . 51940 1 176 . 1 . 1 38 38 PRO CA C 13 62.2818412482738 . . . . . . . . 38 P CA . 51940 1 177 . 1 . 1 38 38 PRO CB C 13 31.58524094522 . . . . . . . . 38 P CB . 51940 1 178 . 1 . 1 39 39 VAL H H 1 8.35333802718886 . . . . . . . . 39 V H . 51940 1 179 . 1 . 1 39 39 VAL C C 13 176.197863506722 . . . . . . . . 39 V C . 51940 1 180 . 1 . 1 39 39 VAL CA C 13 62.4107229784131 . . . . . . . . 39 V CA . 51940 1 181 . 1 . 1 39 39 VAL CB C 13 32.4404060989618 . . . . . . . . 39 V CB . 51940 1 182 . 1 . 1 39 39 VAL N N 15 121.312270332203 . . . . . . . . 39 V N . 51940 1 183 . 1 . 1 40 40 GLN H H 1 8.599248756127 . . . . . . . . 40 Q H . 51940 1 184 . 1 . 1 40 40 GLN C C 13 175.607502061046 . . . . . . . . 40 Q C . 51940 1 185 . 1 . 1 40 40 GLN CA C 13 55.3710478665307 . . . . . . . . 40 Q CA . 51940 1 186 . 1 . 1 40 40 GLN CB C 13 29.349828235805 . . . . . . . . 40 Q CB . 51940 1 187 . 1 . 1 40 40 GLN N N 15 124.823333609702 . . . . . . . . 40 Q N . 51940 1 188 . 1 . 1 41 41 GLU H H 1 8.60474703671244 . . . . . . . . 41 E H . 51940 1 189 . 1 . 1 41 41 GLU C C 13 176.04909355716 . . . . . . . . 41 E C . 51940 1 190 . 1 . 1 41 41 GLU CA C 13 56.2778000080337 . . . . . . . . 41 E CA . 51940 1 191 . 1 . 1 41 41 GLU CB C 13 30.2280510974427 . . . . . . . . 41 E CB . 51940 1 192 . 1 . 1 41 41 GLU N N 15 123.626535428997 . . . . . . . . 41 E N . 51940 1 193 . 1 . 1 42 42 LYS H H 1 8.49091374897786 . . . . . . . . 42 K H . 51940 1 194 . 1 . 1 42 42 LYS C C 13 175.768237954575 . . . . . . . . 42 K C . 51940 1 195 . 1 . 1 42 42 LYS CA C 13 55.9342678363125 . . . . . . . . 42 K CA . 51940 1 196 . 1 . 1 42 42 LYS CB C 13 31.7515371739864 . . . . . . . . 42 K CB . 51940 1 197 . 1 . 1 42 42 LYS N N 15 122.966054331162 . . . . . . . . 42 K N . 51940 1 198 . 1 . 1 43 43 ASN H H 1 8.63418583828186 . . . . . . . . 43 N H . 51940 1 199 . 1 . 1 43 43 ASN C C 13 174.725569426186 . . . . . . . . 43 N C . 51940 1 200 . 1 . 1 43 43 ASN CA C 13 53.1442980840802 . . . . . . . . 43 N CA . 51940 1 201 . 1 . 1 43 43 ASN CB C 13 38.5435407534241 . . . . . . . . 43 N CB . 51940 1 202 . 1 . 1 43 43 ASN N N 15 119.975471660302 . . . . . . . . 43 N N . 51940 1 203 . 1 . 1 44 44 HIS H H 1 8.52968684278101 . . . . . . . . 44 H H . 51940 1 204 . 1 . 1 44 44 HIS C C 13 173.995557713891 . . . . . . . . 44 H C . 51940 1 205 . 1 . 1 44 44 HIS CA C 13 55.2470937715843 . . . . . . . . 44 H CA . 51940 1 206 . 1 . 1 44 44 HIS CB C 13 29.3167514950037 . . . . . . . . 44 H CB . 51940 1 207 . 1 . 1 44 44 HIS N N 15 119.187604253151 . . . . . . . . 44 H N . 51940 1 208 . 1 . 1 45 45 TPO H H 1 9.17562685551264 . . . . . . . . 45 TPO H . 51940 1 209 . 1 . 1 45 45 TPO C C 13 173.669275658774 . . . . . . . . 45 TPO C . 51940 1 210 . 1 . 1 45 45 TPO CA C 13 62.8566601742058 . . . . . . . . 45 TPO CA . 51940 1 211 . 1 . 1 45 45 TPO CB C 13 72.5231413766741 . . . . . . . . 45 TPO CB . 51940 1 212 . 1 . 1 45 45 TPO N N 15 120.012082602899 . . . . . . . . 45 TPO N . 51940 1 213 . 1 . 1 46 46 VAL H H 1 8.60523611107868 . . . . . . . . 46 V H . 51940 1 214 . 1 . 1 46 46 VAL C C 13 175.65013575052 . . . . . . . . 46 V C . 51940 1 215 . 1 . 1 46 46 VAL CA C 13 62.2880251696333 . . . . . . . . 46 V CA . 51940 1 216 . 1 . 1 46 46 VAL CB C 13 32.5248275175691 . . . . . . . . 46 V CB . 51940 1 217 . 1 . 1 46 46 VAL N N 15 126.579640615005 . . . . . . . . 46 V N . 51940 1 218 . 1 . 1 47 47 VAL H H 1 8.47432497349975 . . . . . . . . 47 V H . 51940 1 219 . 1 . 1 47 47 VAL C C 13 175.705202076222 . . . . . . . . 47 V C . 51940 1 220 . 1 . 1 47 47 VAL CA C 13 61.9388974905014 . . . . . . . . 47 V CA . 51940 1 221 . 1 . 1 47 47 VAL CB C 13 32.3750369399785 . . . . . . . . 47 V CB . 51940 1 222 . 1 . 1 47 47 VAL N N 15 126.356954811728 . . . . . . . . 47 V N . 51940 1 223 . 1 . 1 48 48 SER H H 1 8.59124888621705 . . . . . . . . 48 S H . 51940 1 224 . 1 . 1 48 48 SER C C 13 172.480648090235 . . . . . . . . 48 S C . 51940 1 225 . 1 . 1 48 48 SER CA C 13 56.6162474751472 . . . . . . . . 48 S CA . 51940 1 226 . 1 . 1 48 48 SER CB C 13 63.026279233396 . . . . . . . . 48 S CB . 51940 1 227 . 1 . 1 48 48 SER N N 15 122.214746128297 . . . . . . . . 48 S N . 51940 1 228 . 1 . 1 49 49 PRO C C 13 176.793667734239 . . . . . . . . 49 P C . 51940 1 229 . 1 . 1 49 49 PRO CA C 13 62.7493705712258 . . . . . . . . 49 P CA . 51940 1 230 . 1 . 1 49 49 PRO CB C 13 29.8294281028211 . . . . . . . . 49 P CB . 51940 1 231 . 1 . 1 50 50 ARG H H 1 8.34289332460739 . . . . . . . . 50 R H . 51940 1 232 . 1 . 1 50 50 ARG C C 13 176.770605832287 . . . . . . . . 50 R C . 51940 1 233 . 1 . 1 50 50 ARG CA C 13 55.6179398111999 . . . . . . . . 50 R CA . 51940 1 234 . 1 . 1 50 50 ARG CB C 13 29.6754110753536 . . . . . . . . 50 R CB . 51940 1 235 . 1 . 1 50 50 ARG N N 15 120.741187718305 . . . . . . . . 50 R N . 51940 1 236 . 1 . 1 51 51 ALA H H 1 8.27772544675749 . . . . . . . . 51 A H . 51940 1 237 . 1 . 1 51 51 ALA C C 13 177.823282655898 . . . . . . . . 51 A C . 51940 1 238 . 1 . 1 51 51 ALA CA C 13 52.655247092247 . . . . . . . . 51 A CA . 51940 1 239 . 1 . 1 51 51 ALA CB C 13 18.8567859046161 . . . . . . . . 51 A CB . 51940 1 240 . 1 . 1 51 51 ALA N N 15 124.524698041399 . . . . . . . . 51 A N . 51940 1 241 . 1 . 1 52 52 LEU H H 1 8.30641019507727 . . . . . . . . 52 L H . 51940 1 242 . 1 . 1 52 52 LEU C C 13 177.1125744639 . . . . . . . . 52 L C . 51940 1 243 . 1 . 1 52 52 LEU CA C 13 54.9518217667937 . . . . . . . . 52 L CA . 51940 1 244 . 1 . 1 52 52 LEU CB C 13 41.9394679926335 . . . . . . . . 52 L CB . 51940 1 245 . 1 . 1 52 52 LEU N N 15 122.977866203979 . . . . . . . . 52 L N . 51940 1 246 . 1 . 1 53 53 GLU H H 1 8.42638340263823 . . . . . . . . 53 E H . 51940 1 247 . 1 . 1 53 53 GLU C C 13 175.938478015001 . . . . . . . . 53 E C . 51940 1 248 . 1 . 1 53 53 GLU CA C 13 56.0290447538718 . . . . . . . . 53 E CA . 51940 1 249 . 1 . 1 53 53 GLU CB C 13 29.8318308899179 . . . . . . . . 53 E CB . 51940 1 250 . 1 . 1 53 53 GLU N N 15 121.746116584187 . . . . . . . . 53 E N . 51940 1 251 . 1 . 1 54 54 LEU H H 1 8.32000085228356 . . . . . . . . 54 L H . 51940 1 252 . 1 . 1 54 54 LEU C C 13 177.105153238401 . . . . . . . . 54 L C . 51940 1 253 . 1 . 1 54 54 LEU CA C 13 54.7707222774624 . . . . . . . . 54 L CA . 51940 1 254 . 1 . 1 54 54 LEU CB C 13 42.0976347774267 . . . . . . . . 54 L CB . 51940 1 255 . 1 . 1 54 54 LEU N N 15 123.291835391133 . . . . . . . . 54 L N . 51940 1 256 . 1 . 1 55 55 SEP H H 1 8.53658317760776 . . . . . . . . 55 SEP H . 51940 1 257 . 1 . 1 55 55 SEP C C 13 173.962099983116 . . . . . . . . 55 SEP C . 51940 1 258 . 1 . 1 55 55 SEP CA C 13 57.5200960282236 . . . . . . . . 55 SEP CA . 51940 1 259 . 1 . 1 55 55 SEP CB C 13 65.002381970485 . . . . . . . . 55 SEP CB . 51940 1 260 . 1 . 1 55 55 SEP N N 15 117.161095650657 . . . . . . . . 55 SEP N . 51940 1 261 . 1 . 1 56 56 ASP H H 1 8.43483318997169 . . . . . . . . 56 D H . 51940 1 262 . 1 . 1 56 56 ASP C C 13 174.165971520926 . . . . . . . . 56 D C . 51940 1 263 . 1 . 1 56 56 ASP CA C 13 52.1855446994305 . . . . . . . . 56 D CA . 51940 1 264 . 1 . 1 56 56 ASP CB C 13 40.7237959131598 . . . . . . . . 56 D CB . 51940 1 265 . 1 . 1 56 56 ASP N N 15 123.268337796191 . . . . . . . . 56 D N . 51940 1 266 . 1 . 1 57 57 PRO C C 13 176.757623639527 . . . . . . . . 57 P C . 51940 1 267 . 1 . 1 57 57 PRO CA C 13 62.8310669735074 . . . . . . . . 57 P CA . 51940 1 268 . 1 . 1 57 57 PRO CB C 13 31.5526388511062 . . . . . . . . 57 P CB . 51940 1 269 . 1 . 1 58 58 VAL H H 1 8.35606242590681 . . . . . . . . 58 V H . 51940 1 270 . 1 . 1 58 58 VAL C C 13 176.287742487724 . . . . . . . . 58 V C . 51940 1 271 . 1 . 1 58 58 VAL CA C 13 62.5160654261708 . . . . . . . . 58 V CA . 51940 1 272 . 1 . 1 58 58 VAL CB C 13 32.1608827747404 . . . . . . . . 58 V CB . 51940 1 273 . 1 . 1 58 58 VAL N N 15 121.005755281658 . . . . . . . . 58 V N . 51940 1 274 . 1 . 1 59 59 LEU H H 1 8.30330470583693 . . . . . . . . 59 L H . 51940 1 275 . 1 . 1 59 59 LEU C C 13 176.712151269998 . . . . . . . . 59 L C . 51940 1 276 . 1 . 1 59 59 LEU CA C 13 54.6473931949585 . . . . . . . . 59 L CA . 51940 1 277 . 1 . 1 59 59 LEU CB C 13 41.8975869975984 . . . . . . . . 59 L CB . 51940 1 278 . 1 . 1 59 59 LEU N N 15 125.846917281921 . . . . . . . . 59 L N . 51940 1 279 . 1 . 1 60 60 ASP H H 1 8.33391770170108 . . . . . . . . 60 D H . 51940 1 280 . 1 . 1 60 60 ASP C C 13 176.079251831682 . . . . . . . . 60 D C . 51940 1 281 . 1 . 1 60 60 ASP CA C 13 54.0128067091107 . . . . . . . . 60 D CA . 51940 1 282 . 1 . 1 60 60 ASP CB C 13 40.8992271237075 . . . . . . . . 60 D CB . 51940 1 283 . 1 . 1 60 60 ASP N N 15 121.583847883315 . . . . . . . . 60 D N . 51940 1 284 . 1 . 1 61 61 GLU H H 1 8.46488933799964 . . . . . . . . 61 E H . 51940 1 285 . 1 . 1 61 61 GLU C C 13 176.216107514325 . . . . . . . . 61 E C . 51940 1 286 . 1 . 1 61 61 GLU CA C 13 56.6103633986786 . . . . . . . . 61 E CA . 51940 1 287 . 1 . 1 61 61 GLU CB C 13 29.6448795078322 . . . . . . . . 61 E CB . 51940 1 288 . 1 . 1 61 61 GLU N N 15 121.779767906102 . . . . . . . . 61 E N . 51940 1 289 . 1 . 1 62 62 HIS H H 1 8.56761851173239 . . . . . . . . 62 H H . 51940 1 290 . 1 . 1 62 62 HIS C C 13 174.166347945213 . . . . . . . . 62 H C . 51940 1 291 . 1 . 1 62 62 HIS CA C 13 55.5603201882913 . . . . . . . . 62 H CA . 51940 1 292 . 1 . 1 62 62 HIS CB C 13 28.8211440630257 . . . . . . . . 62 H CB . 51940 1 293 . 1 . 1 62 62 HIS N N 15 118.6866616768 . . . . . . . . 62 H N . 51940 1 294 . 1 . 1 63 63 HIS H H 1 8.54097604938151 . . . . . . . . 63 H H . 51940 1 295 . 1 . 1 63 63 HIS C C 13 174.22242594055 . . . . . . . . 63 H C . 51940 1 296 . 1 . 1 63 63 HIS CA C 13 48.7391331944382 . . . . . . . . 63 H CA . 51940 1 297 . 1 . 1 63 63 HIS CB C 13 29.1843907162547 . . . . . . . . 63 H CB . 51940 1 298 . 1 . 1 63 63 HIS N N 15 120.058988536877 . . . . . . . . 63 H N . 51940 1 299 . 1 . 1 64 64 GLN H H 1 8.67397478324025 . . . . . . . . 64 Q H . 51940 1 300 . 1 . 1 64 64 GLN C C 13 176.227618273451 . . . . . . . . 64 Q C . 51940 1 301 . 1 . 1 64 64 GLN CA C 13 49.3124841544777 . . . . . . . . 64 Q CA . 51940 1 302 . 1 . 1 64 64 GLN CB C 13 29.2277921289206 . . . . . . . . 64 Q CB . 51940 1 303 . 1 . 1 64 64 GLN N N 15 122.414711071526 . . . . . . . . 64 Q N . 51940 1 304 . 1 . 1 65 65 GLY H H 1 8.66356174459893 . . . . . . . . 65 G H . 51940 1 305 . 1 . 1 65 65 GLY C C 13 173.869796044762 . . . . . . . . 65 G C . 51940 1 306 . 1 . 1 65 65 GLY CA C 13 45.0525860115885 . . . . . . . . 65 G CA . 51940 1 307 . 1 . 1 65 65 GLY N N 15 110.883579167701 . . . . . . . . 65 G N . 51940 1 308 . 1 . 1 66 66 ASP H H 1 8.3393431337276 . . . . . . . . 66 D H . 51940 1 309 . 1 . 1 66 66 ASP C C 13 176.479717991884 . . . . . . . . 66 D C . 51940 1 310 . 1 . 1 66 66 ASP CA C 13 53.9583279103972 . . . . . . . . 66 D CA . 51940 1 311 . 1 . 1 66 66 ASP CB C 13 40.8412192286923 . . . . . . . . 66 D CB . 51940 1 312 . 1 . 1 66 66 ASP N N 15 120.505883649196 . . . . . . . . 66 D N . 51940 1 313 . 1 . 1 67 67 GLN H H 1 8.55230145370784 . . . . . . . . 67 Q H . 51940 1 314 . 1 . 1 67 67 GLN C C 13 175.721696161303 . . . . . . . . 67 Q C . 51940 1 315 . 1 . 1 67 67 GLN CA C 13 55.7664653010666 . . . . . . . . 67 Q CA . 51940 1 316 . 1 . 1 67 67 GLN CB C 13 29.018063627649 . . . . . . . . 67 Q CB . 51940 1 317 . 1 . 1 67 67 GLN N N 15 120.373318500455 . . . . . . . . 67 Q N . 51940 1 318 . 1 . 1 68 68 ASP H H 1 8.45868455686004 . . . . . . . . 68 D H . 51940 1 319 . 1 . 1 68 68 ASP C C 13 176.573015027317 . . . . . . . . 68 D C . 51940 1 320 . 1 . 1 68 68 ASP CA C 13 54.3271684078499 . . . . . . . . 68 D CA . 51940 1 321 . 1 . 1 68 68 ASP CB C 13 40.9906957447529 . . . . . . . . 68 D CB . 51940 1 322 . 1 . 1 68 68 ASP N N 15 121.514530214807 . . . . . . . . 68 D N . 51940 1 323 . 1 . 1 69 69 GLY H H 1 8.49656096910502 . . . . . . . . 69 G H . 51940 1 324 . 1 . 1 69 69 GLY C C 13 174.777902273565 . . . . . . . . 69 G C . 51940 1 325 . 1 . 1 69 69 GLY CA C 13 45.27298776526 . . . . . . . . 69 G CA . 51940 1 326 . 1 . 1 69 69 GLY N N 15 109.828152561996 . . . . . . . . 69 G N . 51940 1 327 . 1 . 1 70 70 GLY H H 1 8.41417344802525 . . . . . . . . 70 G H . 51940 1 328 . 1 . 1 70 70 GLY C C 13 173.9443397062 . . . . . . . . 70 G C . 51940 1 329 . 1 . 1 70 70 GLY CA C 13 45.0188670058269 . . . . . . . . 70 G CA . 51940 1 330 . 1 . 1 70 70 GLY N N 15 109.040020151098 . . . . . . . . 70 G N . 51940 1 331 . 1 . 1 71 71 ASP H H 1 8.45018160329882 . . . . . . . . 71 D H . 51940 1 332 . 1 . 1 71 71 ASP C C 13 176.460449805121 . . . . . . . . 71 D C . 51940 1 333 . 1 . 1 71 71 ASP CA C 13 54.2919231709093 . . . . . . . . 71 D CA . 51940 1 334 . 1 . 1 71 71 ASP CB C 13 40.8049064278602 . . . . . . . . 71 D CB . 51940 1 335 . 1 . 1 71 71 ASP N N 15 120.450594048997 . . . . . . . . 71 D N . 51940 1 336 . 1 . 1 72 72 GLN H H 1 8.51578704550798 . . . . . . . . 72 Q H . 51940 1 337 . 1 . 1 72 72 GLN C C 13 176.084102791682 . . . . . . . . 72 Q C . 51940 1 338 . 1 . 1 72 72 GLN CA C 13 55.8689359679818 . . . . . . . . 72 Q CA . 51940 1 339 . 1 . 1 72 72 GLN CB C 13 29.36091035977 . . . . . . . . 72 Q CB . 51940 1 340 . 1 . 1 72 72 GLN N N 15 120.481827945402 . . . . . . . . 72 Q N . 51940 1 341 . 1 . 1 73 73 ASP H H 1 8.43174774106349 . . . . . . . . 73 D H . 51940 1 342 . 1 . 1 73 73 ASP C C 13 176.410662924509 . . . . . . . . 73 D C . 51940 1 343 . 1 . 1 73 73 ASP CA C 13 54.2965411446989 . . . . . . . . 73 D CA . 51940 1 344 . 1 . 1 73 73 ASP CB C 13 40.7867388473823 . . . . . . . . 73 D CB . 51940 1 345 . 1 . 1 73 73 ASP N N 15 121.503306757141 . . . . . . . . 73 D N . 51940 1 346 . 1 . 1 74 74 GLU H H 1 8.48778916055545 . . . . . . . . 74 E H . 51940 1 347 . 1 . 1 74 74 GLU C C 13 176.704908300941 . . . . . . . . 74 E C . 51940 1 348 . 1 . 1 74 74 GLU CA C 13 56.5796049647033 . . . . . . . . 74 E CA . 51940 1 349 . 1 . 1 74 74 GLU CB C 13 29.5804619044065 . . . . . . . . 74 E CB . 51940 1 350 . 1 . 1 74 74 GLU N N 15 122.07562503658 . . . . . . . . 74 E N . 51940 1 351 . 1 . 1 75 75 ARG H H 1 8.37415104527026 . . . . . . . . 75 R H . 51940 1 352 . 1 . 1 75 75 ARG C C 13 176.858532709639 . . . . . . . . 75 R C . 51940 1 353 . 1 . 1 75 75 ARG CA C 13 56.7302392655983 . . . . . . . . 75 R CA . 51940 1 354 . 1 . 1 75 75 ARG CB C 13 29.9778036829084 . . . . . . . . 75 R CB . 51940 1 355 . 1 . 1 75 75 ARG N N 15 122.349556227034 . . . . . . . . 75 R N . 51940 1 356 . 1 . 1 76 76 ALA C C 13 178.051046534545 . . . . . . . . 76 A C . 51940 1 357 . 1 . 1 77 77 GLU H H 1 8.39895669345812 . . . . . . . . 77 E H . 51940 1 358 . 1 . 1 77 77 GLU C C 13 176.924616102698 . . . . . . . . 77 E C . 51940 1 359 . 1 . 1 77 77 GLU CA C 13 56.6157673932612 . . . . . . . . 77 E CA . 51940 1 360 . 1 . 1 77 77 GLU CB C 13 29.5538709620014 . . . . . . . . 77 E CB . 51940 1 361 . 1 . 1 77 77 GLU N N 15 119.985419918103 . . . . . . . . 77 E N . 51940 1 362 . 1 . 1 78 78 LYS H H 1 8.35254593340602 . . . . . . . . 78 K H . 51940 1 363 . 1 . 1 78 78 LYS C C 13 177.228264376159 . . . . . . . . 78 K C . 51940 1 364 . 1 . 1 78 78 LYS CA C 13 56.5477208979427 . . . . . . . . 78 K CA . 51940 1 365 . 1 . 1 78 78 LYS CB C 13 32.2803490199149 . . . . . . . . 78 K CB . 51940 1 366 . 1 . 1 78 78 LYS N N 15 121.358512230916 . . . . . . . . 78 K N . 51940 1 367 . 1 . 1 79 79 SER H H 1 8.28015491877628 . . . . . . . . 79 S H . 51940 1 368 . 1 . 1 79 79 SER C C 13 174.797045022818 . . . . . . . . 79 S C . 51940 1 369 . 1 . 1 79 79 SER CA C 13 58.8346524648368 . . . . . . . . 79 S CA . 51940 1 370 . 1 . 1 79 79 SER CB C 13 63.1868728473782 . . . . . . . . 79 S CB . 51940 1 371 . 1 . 1 79 79 SER N N 15 115.984812214472 . . . . . . . . 79 S N . 51940 1 372 . 1 . 1 80 80 LYS H H 1 8.2374163464384 . . . . . . . . 80 K H . 51940 1 373 . 1 . 1 80 80 LYS C C 13 176.053964729059 . . . . . . . . 80 K C . 51940 1 374 . 1 . 1 80 80 LYS CA C 13 56.6736639738082 . . . . . . . . 80 K CA . 51940 1 375 . 1 . 1 80 80 LYS CB C 13 32.4962844796387 . . . . . . . . 80 K CB . 51940 1 376 . 1 . 1 80 80 LYS N N 15 122.875497264151 . . . . . . . . 80 K N . 51940 1 377 . 1 . 1 81 81 LEU H H 1 8.27902542558732 . . . . . . . . 81 L H . 51940 1 378 . 1 . 1 81 81 LEU C C 13 177.623603709611 . . . . . . . . 81 L C . 51940 1 379 . 1 . 1 81 81 LEU CA C 13 55.2324491851031 . . . . . . . . 81 L CA . 51940 1 380 . 1 . 1 81 81 LEU CB C 13 41.7735485583543 . . . . . . . . 81 L CB . 51940 1 381 . 1 . 1 81 81 LEU N N 15 122.292904852917 . . . . . . . . 81 L N . 51940 1 382 . 1 . 1 82 82 THR H H 1 8.11186459819246 . . . . . . . . 82 T H . 51940 1 383 . 1 . 1 82 82 THR CA C 13 61.8597850352525 . . . . . . . . 82 T CA . 51940 1 384 . 1 . 1 82 82 THR CB C 13 69.7701792940497 . . . . . . . . 82 T CB . 51940 1 385 . 1 . 1 82 82 THR N N 15 113.957033537203 . . . . . . . . 82 T N . 51940 1 386 . 1 . 1 83 83 GLY H H 1 8.47268590501944 . . . . . . . . 83 G H . 51940 1 387 . 1 . 1 83 83 GLY C C 13 174.388989676359 . . . . . . . . 83 G C . 51940 1 388 . 1 . 1 83 83 GLY CA C 13 45.2032893970608 . . . . . . . . 83 G CA . 51940 1 389 . 1 . 1 83 83 GLY N N 15 111.058528424595 . . . . . . . . 83 G N . 51940 1 390 . 1 . 1 84 84 THR H H 1 8.19426532188788 . . . . . . . . 84 T H . 51940 1 391 . 1 . 1 84 84 THR C C 13 174.562264005291 . . . . . . . . 84 T C . 51940 1 392 . 1 . 1 84 84 THR CA C 13 61.799244724214 . . . . . . . . 84 T CA . 51940 1 393 . 1 . 1 84 84 THR CB C 13 69.6668011583387 . . . . . . . . 84 T CB . 51940 1 394 . 1 . 1 84 84 THR N N 15 113.979358909304 . . . . . . . . 84 T N . 51940 1 395 . 1 . 1 85 85 ARG H H 1 8.49820370171213 . . . . . . . . 85 R H . 51940 1 396 . 1 . 1 85 85 ARG C C 13 176.017644586611 . . . . . . . . 85 R C . 51940 1 397 . 1 . 1 85 85 ARG CA C 13 55.9884533733129 . . . . . . . . 85 R CA . 51940 1 398 . 1 . 1 85 85 ARG CB C 13 30.3726333677768 . . . . . . . . 85 R CB . 51940 1 399 . 1 . 1 85 85 ARG N N 15 123.530606013199 . . . . . . . . 85 R N . 51940 1 400 . 1 . 1 86 86 GLN H H 1 8.5122402416373 . . . . . . . . 86 Q H . 51940 1 401 . 1 . 1 86 86 GLN C C 13 175.992393352661 . . . . . . . . 86 Q C . 51940 1 402 . 1 . 1 86 86 GLN CA C 13 55.6592842936515 . . . . . . . . 86 Q CA . 51940 1 403 . 1 . 1 86 86 GLN CB C 13 29.1247752606869 . . . . . . . . 86 Q CB . 51940 1 404 . 1 . 1 86 86 GLN N N 15 121.403111530218 . . . . . . . . 86 Q N . 51940 1 405 . 1 . 1 87 87 ASN H H 1 8.55225523126428 . . . . . . . . 87 N H . 51940 1 406 . 1 . 1 87 87 ASN C C 13 174.812735348578 . . . . . . . . 87 N C . 51940 1 407 . 1 . 1 87 87 ASN CA C 13 52.9987546093761 . . . . . . . . 87 N CA . 51940 1 408 . 1 . 1 87 87 ASN CB C 13 38.5710263475775 . . . . . . . . 87 N CB . 51940 1 409 . 1 . 1 87 87 ASN N N 15 119.991408691043 . . . . . . . . 87 N N . 51940 1 410 . 1 . 1 88 88 HIS H H 1 8.54662306710452 . . . . . . . . 88 H H . 51940 1 411 . 1 . 1 88 88 HIS C C 13 174.302491847064 . . . . . . . . 88 H C . 51940 1 412 . 1 . 1 88 88 HIS CA C 13 55.4571642056107 . . . . . . . . 88 H CA . 51940 1 413 . 1 . 1 88 88 HIS CB C 13 29.2125074435025 . . . . . . . . 88 H CB . 51940 1 414 . 1 . 1 88 88 HIS N N 15 119.109222279609 . . . . . . . . 88 H N . 51940 1 415 . 1 . 1 89 89 SEP H H 1 8.94413700892629 . . . . . . . . 89 SEP H . 51940 1 416 . 1 . 1 89 89 SEP C C 13 173.393609038192 . . . . . . . . 89 SEP C . 51940 1 417 . 1 . 1 89 89 SEP CA C 13 58.0249371659011 . . . . . . . . 89 SEP CA . 51940 1 418 . 1 . 1 89 89 SEP CB C 13 65.713486470282 . . . . . . . . 89 SEP CB . 51940 1 419 . 1 . 1 89 89 SEP N N 15 117.370480469192 . . . . . . . . 89 SEP N . 51940 1 420 . 1 . 1 90 90 PHE H H 1 8.29613855835229 . . . . . . . . 90 F H . 51940 1 421 . 1 . 1 90 90 PHE C C 13 174.920638360652 . . . . . . . . 90 F C . 51940 1 422 . 1 . 1 90 90 PHE CA C 13 57.7800675742328 . . . . . . . . 90 F CA . 51940 1 423 . 1 . 1 90 90 PHE CB C 13 39.5583983138203 . . . . . . . . 90 F CB . 51940 1 424 . 1 . 1 90 90 PHE N N 15 122.255013305399 . . . . . . . . 90 F N . 51940 1 425 . 1 . 1 91 91 ILE H H 1 8.0446056929646 . . . . . . . . 91 I H . 51940 1 426 . 1 . 1 91 91 ILE C C 13 175.124642553377 . . . . . . . . 91 I C . 51940 1 427 . 1 . 1 91 91 ILE CA C 13 60.5281177833676 . . . . . . . . 91 I CA . 51940 1 428 . 1 . 1 91 91 ILE CB C 13 38.4857293963432 . . . . . . . . 91 I CB . 51940 1 429 . 1 . 1 91 91 ILE N N 15 123.723765573932 . . . . . . . . 91 I N . 51940 1 430 . 1 . 1 92 92 TRP H H 1 8.31596743257793 . . . . . . . . 92 W H . 51940 1 431 . 1 . 1 92 92 TRP C C 13 175.970187681365 . . . . . . . . 92 W C . 51940 1 432 . 1 . 1 92 92 TRP CA C 13 57.0774664785713 . . . . . . . . 92 W CA . 51940 1 433 . 1 . 1 92 92 TRP CB C 13 29.3095466569066 . . . . . . . . 92 W CB . 51940 1 434 . 1 . 1 92 92 TRP N N 15 126.295967291225 . . . . . . . . 92 W N . 51940 1 435 . 1 . 1 93 93 SER H H 1 8.25762707330264 . . . . . . . . 93 S H . 51940 1 436 . 1 . 1 93 93 SER C C 13 174.215997042704 . . . . . . . . 93 S C . 51940 1 437 . 1 . 1 93 93 SER CA C 13 58.1200744286179 . . . . . . . . 93 S CA . 51940 1 438 . 1 . 1 93 93 SER CB C 13 63.5664469003677 . . . . . . . . 93 S CB . 51940 1 439 . 1 . 1 93 93 SER N N 15 119.227336731002 . . . . . . . . 93 S N . 51940 1 440 . 1 . 1 94 94 GLY H H 1 10.2557064417537 . . . . . . . . 94 G H . 51940 1 441 . 1 . 1 94 94 GLY C C 13 173.253169044205 . . . . . . . . 94 G C . 51940 1 442 . 1 . 1 94 94 GLY CA C 13 44.7604155316948 . . . . . . . . 94 G CA . 51940 1 443 . 1 . 1 94 94 GLY N N 15 108.91878656393 . . . . . . . . 94 G N . 51940 1 444 . 1 . 1 95 95 ALA H H 1 8.0976330588338 . . . . . . . . 95 A H . 51940 1 445 . 1 . 1 95 95 ALA C C 13 177.714688668597 . . . . . . . . 95 A C . 51940 1 446 . 1 . 1 95 95 ALA CA C 13 52.1993847191333 . . . . . . . . 95 A CA . 51940 1 447 . 1 . 1 95 95 ALA CB C 13 19.1660687923431 . . . . . . . . 95 A CB . 51940 1 448 . 1 . 1 95 95 ALA N N 15 123.474994627108 . . . . . . . . 95 A N . 51940 1 449 . 1 . 1 96 96 SEP H H 1 8.83220633299916 . . . . . . . . 96 SEP H . 51940 1 450 . 1 . 1 96 96 SEP C C 13 173.789361861172 . . . . . . . . 96 SEP C . 51940 1 451 . 1 . 1 96 96 SEP CA C 13 57.6409119181334 . . . . . . . . 96 SEP CA . 51940 1 452 . 1 . 1 96 96 SEP CB C 13 65.7448851130902 . . . . . . . . 96 SEP CB . 51940 1 453 . 1 . 1 96 96 SEP N N 15 116.004215580504 . . . . . . . . 96 SEP N . 51940 1 454 . 1 . 1 97 97 PHE H H 1 8.08942033628027 . . . . . . . . 97 F H . 51940 1 455 . 1 . 1 97 97 PHE C C 13 174.857837854522 . . . . . . . . 97 F C . 51940 1 456 . 1 . 1 97 97 PHE CA C 13 57.5034164162352 . . . . . . . . 97 F CA . 51940 1 457 . 1 . 1 97 97 PHE CB C 13 39.5212919395416 . . . . . . . . 97 F CB . 51940 1 458 . 1 . 1 97 97 PHE N N 15 121.160462751701 . . . . . . . . 97 F N . 51940 1 459 . 1 . 1 98 98 ASP H H 1 8.22627666949605 . . . . . . . . 98 D H . 51940 1 460 . 1 . 1 98 98 ASP C C 13 175.585858011256 . . . . . . . . 98 D C . 51940 1 461 . 1 . 1 98 98 ASP CA C 13 53.9006573371589 . . . . . . . . 98 D CA . 51940 1 462 . 1 . 1 98 98 ASP CB C 13 40.9150207145139 . . . . . . . . 98 D CB . 51940 1 463 . 1 . 1 98 98 ASP N N 15 122.10564597413 . . . . . . . . 98 D N . 51940 1 464 . 1 . 1 99 99 LEU H H 1 8.21063863246729 . . . . . . . . 99 L H . 51940 1 465 . 1 . 1 99 99 LEU C C 13 177.128787566546 . . . . . . . . 99 L C . 51940 1 466 . 1 . 1 99 99 LEU CA C 13 54.8316892264411 . . . . . . . . 99 L CA . 51940 1 467 . 1 . 1 99 99 LEU CB C 13 41.9677916802465 . . . . . . . . 99 L CB . 51940 1 468 . 1 . 1 99 99 LEU N N 15 122.973150323496 . . . . . . . . 99 L N . 51940 1 469 . 1 . 1 100 100 SER H H 1 8.35172011598729 . . . . . . . . 100 S H . 51940 1 470 . 1 . 1 100 100 SER C C 13 172.704736041474 . . . . . . . . 100 S C . 51940 1 471 . 1 . 1 100 100 SER CA C 13 56.6368661522865 . . . . . . . . 100 S CA . 51940 1 472 . 1 . 1 100 100 SER CB C 13 62.7707343250513 . . . . . . . . 100 S CB . 51940 1 473 . 1 . 1 100 100 SER N N 15 118.087936404703 . . . . . . . . 100 S N . 51940 1 474 . 1 . 1 101 101 PRO C C 13 177.719459634843 . . . . . . . . 101 P C . 51940 1 475 . 1 . 1 101 101 PRO CA C 13 63.793972518295 . . . . . . . . 101 P CA . 51940 1 476 . 1 . 1 101 101 PRO CB C 13 31.6219810247421 . . . . . . . . 101 P CB . 51940 1 477 . 1 . 1 102 102 GLY H H 1 8.48613693297851 . . . . . . . . 102 G H . 51940 1 478 . 1 . 1 102 102 GLY C C 13 174.335390838432 . . . . . . . . 102 G C . 51940 1 479 . 1 . 1 102 102 GLY CA C 13 45.2754841186106 . . . . . . . . 102 G CA . 51940 1 480 . 1 . 1 102 102 GLY N N 15 108.358704477099 . . . . . . . . 102 G N . 51940 1 481 . 1 . 1 103 103 LEU H H 1 7.97275403149881 . . . . . . . . 103 L H . 51940 1 482 . 1 . 1 103 103 LEU C C 13 177.435395465802 . . . . . . . . 103 L C . 51940 1 483 . 1 . 1 103 103 LEU CA C 13 51.9797761740628 . . . . . . . . 103 L CA . 51940 1 484 . 1 . 1 103 103 LEU CB C 13 41.9528243690729 . . . . . . . . 103 L CB . 51940 1 485 . 1 . 1 103 103 LEU N N 15 121.597768021664 . . . . . . . . 103 L N . 51940 1 486 . 1 . 1 104 104 GLN H H 1 8.39669349694563 . . . . . . . . 104 Q H . 51940 1 487 . 1 . 1 104 104 GLN C C 13 175.790599678281 . . . . . . . . 104 Q C . 51940 1 488 . 1 . 1 104 104 GLN CA C 13 56.0003472901881 . . . . . . . . 104 Q CA . 51940 1 489 . 1 . 1 104 104 GLN CB C 13 29.0795915164053 . . . . . . . . 104 Q CB . 51940 1 490 . 1 . 1 104 104 GLN N N 15 120.866762814297 . . . . . . . . 104 Q N . 51940 1 491 . 1 . 1 105 105 ARG H H 1 8.30546279394378 . . . . . . . . 105 R H . 51940 1 492 . 1 . 1 105 105 ARG C C 13 176.227247091579 . . . . . . . . 105 R C . 51940 1 493 . 1 . 1 105 105 ARG CA C 13 56.201456126757 . . . . . . . . 105 R CA . 51940 1 494 . 1 . 1 105 105 ARG CB C 13 30.5677824001759 . . . . . . . . 105 R CB . 51940 1 495 . 1 . 1 105 105 ARG N N 15 121.83428027248 . . . . . . . . 105 R N . 51940 1 496 . 1 . 1 106 106 ILE H H 1 8.18863594833087 . . . . . . . . 106 I H . 51940 1 497 . 1 . 1 106 106 ILE C C 13 176.38595864839 . . . . . . . . 106 I C . 51940 1 498 . 1 . 1 106 106 ILE CA C 13 61.3676225729286 . . . . . . . . 106 I CA . 51940 1 499 . 1 . 1 106 106 ILE CB C 13 38.0545095670968 . . . . . . . . 106 I CB . 51940 1 500 . 1 . 1 106 106 ILE N N 15 122.577250118647 . . . . . . . . 106 I N . 51940 1 501 . 1 . 1 107 107 LEU H H 1 8.36599216739499 . . . . . . . . 107 L H . 51940 1 502 . 1 . 1 107 107 LEU C C 13 177.046759328443 . . . . . . . . 107 L C . 51940 1 503 . 1 . 1 107 107 LEU CA C 13 55.1767584718763 . . . . . . . . 107 L CA . 51940 1 504 . 1 . 1 107 107 LEU CB C 13 41.6453396491706 . . . . . . . . 107 L CB . 51940 1 505 . 1 . 1 107 107 LEU N N 15 125.946211834093 . . . . . . . . 107 L N . 51940 1 506 . 1 . 1 108 108 ASP H H 1 8.3077975095599 . . . . . . . . 108 D H . 51940 1 507 . 1 . 1 108 108 ASP C C 13 177.788360233056 . . . . . . . . 108 D C . 51940 1 508 . 1 . 1 108 108 ASP CA C 13 54.3284728783182 . . . . . . . . 108 D CA . 51940 1 509 . 1 . 1 108 108 ASP CB C 13 41.2825497724116 . . . . . . . . 108 D CB . 51940 1 510 . 1 . 1 108 108 ASP N N 15 121.256278327317 . . . . . . . . 108 D N . 51940 1 511 . 1 . 1 110 110 VAL H H 1 8.23823509065393 . . . . . . . . 110 V H . 51940 1 512 . 1 . 1 110 110 VAL C C 13 176.163428599584 . . . . . . . . 110 V C . 51940 1 513 . 1 . 1 110 110 VAL CA C 13 62.1580443261191 . . . . . . . . 110 V CA . 51940 1 514 . 1 . 1 110 110 VAL CB C 13 31.8568498194218 . . . . . . . . 110 V CB . 51940 1 515 . 1 . 1 110 110 VAL N N 15 121.459267113495 . . . . . . . . 110 V N . 51940 1 516 . 1 . 1 111 111 SER H H 1 8.48512180707269 . . . . . . . . 111 S H . 51940 1 517 . 1 . 1 111 111 SER C C 13 173.874882121208 . . . . . . . . 111 S C . 51940 1 518 . 1 . 1 111 111 SER CA C 13 58.0405771899968 . . . . . . . . 111 S CA . 51940 1 519 . 1 . 1 111 111 SER CB C 13 63.5911790011451 . . . . . . . . 111 S CB . 51940 1 520 . 1 . 1 111 111 SER N N 15 120.003687412804 . . . . . . . . 111 S N . 51940 1 521 . 1 . 1 112 112 SER H H 1 8.45768029355967 . . . . . . . . 112 S H . 51940 1 522 . 1 . 1 112 112 SER C C 13 172.719711041647 . . . . . . . . 112 S C . 51940 1 523 . 1 . 1 112 112 SER CA C 13 56.221175737679 . . . . . . . . 112 S CA . 51940 1 524 . 1 . 1 112 112 SER CB C 13 63.3269166145473 . . . . . . . . 112 S CB . 51940 1 525 . 1 . 1 112 112 SER N N 15 119.193831978497 . . . . . . . . 112 S N . 51940 1 526 . 1 . 1 113 113 PRO C C 13 177.796778041507 . . . . . . . . 113 P C . 51940 1 527 . 1 . 1 113 113 PRO CA C 13 63.3824455030262 . . . . . . . . 113 P CA . 51940 1 528 . 1 . 1 113 113 PRO CB C 13 31.88246300444 . . . . . . . . 113 P CB . 51940 1 529 . 1 . 1 114 114 LEU H H 1 8.30736584533364 . . . . . . . . 114 L H . 51940 1 530 . 1 . 1 114 114 LEU C C 13 177.764350535167 . . . . . . . . 114 L C . 51940 1 531 . 1 . 1 114 114 LEU CA C 13 55.2529096668586 . . . . . . . . 114 L CA . 51940 1 532 . 1 . 1 114 114 LEU CB C 13 41.8447283385321 . . . . . . . . 114 L CB . 51940 1 533 . 1 . 1 114 114 LEU N N 15 121.445609824273 . . . . . . . . 114 L N . 51940 1 534 . 1 . 1 115 115 GLU H H 1 8.29373608671206 . . . . . . . . 115 E H . 51940 1 535 . 1 . 1 115 115 GLU C C 13 176.475 . . . . . . . . 115 E C . 51940 1 536 . 1 . 1 115 115 GLU CA C 13 56.8333618137985 . . . . . . . . 115 E CA . 51940 1 537 . 1 . 1 115 115 GLU CB C 13 29.5881924256682 . . . . . . . . 115 E CB . 51940 1 538 . 1 . 1 115 115 GLU N N 15 121.032343137866 . . . . . . . . 115 E N . 51940 1 539 . 1 . 1 116 116 ASN H H 1 8.42494115106274 . . . . . . . . 116 N H . 51940 1 540 . 1 . 1 116 116 ASN C C 13 176.882587472546 . . . . . . . . 116 N C . 51940 1 541 . 1 . 1 116 116 ASN CA C 13 53.3912066025659 . . . . . . . . 116 N CA . 51940 1 542 . 1 . 1 116 116 ASN CB C 13 38.4554453231394 . . . . . . . . 116 N CB . 51940 1 543 . 1 . 1 116 116 ASN N N 15 118.987366106668 . . . . . . . . 116 N N . 51940 1 544 . 1 . 1 117 117 GLU H H 1 8.11328142382899 . . . . . . . . 117 E H . 51940 1 545 . 1 . 1 117 117 GLU C C 13 140.346604787706 . . . . . . . . 117 E C . 51940 1 546 . 1 . 1 117 117 GLU CA C 13 56.5995907528947 . . . . . . . . 117 E CA . 51940 1 547 . 1 . 1 117 117 GLU CB C 13 32.3542450331151 . . . . . . . . 117 E CB . 51940 1 548 . 1 . 1 117 117 GLU N N 15 121.963956350335 . . . . . . . . 117 E N . 51940 1 549 . 1 . 1 118 118 LYS H H 1 8.22454522000335 . . . . . . . . 118 K H . 51940 1 550 . 1 . 1 118 118 LYS C C 13 177.617 . . . . . . . . 118 K C . 51940 1 551 . 1 . 1 118 118 LYS CB C 13 32.5894302967935 . . . . . . . . 118 K CB . 51940 1 552 . 1 . 1 118 118 LYS N N 15 121.621630791541 . . . . . . . . 118 K N . 51940 1 553 . 1 . 1 120 120 LYS H H 1 8.23283550782695 . . . . . . . . 120 K H . 51940 1 554 . 1 . 1 120 120 LYS C C 13 176.954940098907 . . . . . . . . 120 K C . 51940 1 555 . 1 . 1 120 120 LYS CA C 13 56.6342174969614 . . . . . . . . 120 K CA . 51940 1 556 . 1 . 1 120 120 LYS CB C 13 32.6777202319353 . . . . . . . . 120 K CB . 51940 1 557 . 1 . 1 120 120 LYS N N 15 121.655295740805 . . . . . . . . 120 K N . 51940 1 558 . 1 . 1 121 121 SER H H 1 8.28803946432708 . . . . . . . . 121 S H . 51940 1 559 . 1 . 1 121 121 SER C C 13 174.640877928584 . . . . . . . . 121 S C . 51940 1 560 . 1 . 1 121 121 SER CA C 13 58.6043711677194 . . . . . . . . 121 S CA . 51940 1 561 . 1 . 1 121 121 SER CB C 13 63.562264226377 . . . . . . . . 121 S CB . 51940 1 562 . 1 . 1 121 121 SER N N 15 116.522332817037 . . . . . . . . 121 S N . 51940 1 stop_ save_