data_19838 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19838 _Entry.Title ; H, N, Calpha and Cbeta assignments of oxidized Escherichia coli DsbA at pH 6.8 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-03-05 _Entry.Accession_date 2014-03-05 _Entry.Last_release_date 2014-03-06 _Entry.Original_release_date 2014-03-06 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _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 Biswaranjan Mohanty . . . . 19838 2 Martin Williams . L. . . 19838 3 Martin Scanlon . J. . . 19838 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19838 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 360 19838 '15N chemical shifts' 177 19838 '1H chemical shifts' 177 19838 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 . . 2019-01-11 . original BMRB . 19838 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19839 'EcDsbA reduced' 19838 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19838 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25556635 _Citation.Full_citation . _Citation.Title ; Application of fragment-based screening to the design of inhibitors of Escherichia coli DsbA. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Angew. Chem. Int. Ed. Engl.' _Citation.Journal_name_full 'Angewandte Chemie (International ed. in English)' _Citation.Journal_volume 54 _Citation.Journal_issue 7 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1521-3773 _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 2179 _Citation.Page_last 2184 _Citation.Year 2015 _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 Luke Adams L. A. . . 19838 1 2 Pooja Sharma P. . . . 19838 1 3 Biswaranjan Mohanty B. . . . 19838 1 4 Olga Ilyichova O. V. . . 19838 1 5 Mark Mulcair M. D. . . 19838 1 6 Martin Williams M. L. . . 19838 1 7 Ellen Gleeson E. C. . . 19838 1 8 Makrina Totsika M. . . . 19838 1 9 Bradley Doak B. C. . . 19838 1 10 Sofia Caria S. . . . 19838 1 11 Kieran Rimmer K. . . . 19838 1 12 James Horne J. . . . 19838 1 13 Stephen Shouldice S. R. . . 19838 1 14 Mansha Vazirani M. . . . 19838 1 15 Stephen Headey S. J. . . 19838 1 16 Brent Plumb B. R. . . 19838 1 17 Jennifer Martin J. L. . . 19838 1 18 Begona Heras B. . . . 19838 1 19 Jamie Simpson J. S. . . 19838 1 20 Martin Scanlon M. J. . . 19838 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID EcDsbA 19838 1 FBDD 19838 1 Oxidoreductase 19838 1 'solution NMR' 19838 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19838 _Assembly.ID 1 _Assembly.Name EcDsbA _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 21132 _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 EcDsbA 1 $EcDsbA A . yes native no no . . . 19838 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 30 30 SG . 1 . 1 CYS 33 33 SG . . . . . . . . . . . . 19838 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_EcDsbA _Entity.Sf_category entity _Entity.Sf_framecode EcDsbA _Entity.Entry_ID 19838 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name EcDsbA _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 ; AQYEDGKQYTTLEKPVAGAP QVLEFFSFFCPHCYQFEEVL HISDNVKKKLPEGVKMTKYH VNFMGGDLGKDLTQAWAVAM ALGVEDKVTVPLFEGVQKTQ TIRSASDIRDVFINAGIKGE EYDAAWNSFVVKSLVAQQEK AAADVQLRGVPAMFVNGKYQ LNPQGMDTSNMDVFVQQYAD TVKYLSEKK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 189 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_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 . ALA . 19838 1 2 . GLN . 19838 1 3 . TYR . 19838 1 4 . GLU . 19838 1 5 . ASP . 19838 1 6 . GLY . 19838 1 7 . LYS . 19838 1 8 . GLN . 19838 1 9 . TYR . 19838 1 10 . THR . 19838 1 11 . THR . 19838 1 12 . LEU . 19838 1 13 . GLU . 19838 1 14 . LYS . 19838 1 15 . PRO . 19838 1 16 . VAL . 19838 1 17 . ALA . 19838 1 18 . GLY . 19838 1 19 . ALA . 19838 1 20 . PRO . 19838 1 21 . GLN . 19838 1 22 . VAL . 19838 1 23 . LEU . 19838 1 24 . GLU . 19838 1 25 . PHE . 19838 1 26 . PHE . 19838 1 27 . SER . 19838 1 28 . PHE . 19838 1 29 . PHE . 19838 1 30 . CYS . 19838 1 31 . PRO . 19838 1 32 . HIS . 19838 1 33 . CYS . 19838 1 34 . TYR . 19838 1 35 . GLN . 19838 1 36 . PHE . 19838 1 37 . GLU . 19838 1 38 . GLU . 19838 1 39 . VAL . 19838 1 40 . LEU . 19838 1 41 . HIS . 19838 1 42 . ILE . 19838 1 43 . SER . 19838 1 44 . ASP . 19838 1 45 . ASN . 19838 1 46 . VAL . 19838 1 47 . LYS . 19838 1 48 . LYS . 19838 1 49 . LYS . 19838 1 50 . LEU . 19838 1 51 . PRO . 19838 1 52 . GLU . 19838 1 53 . GLY . 19838 1 54 . VAL . 19838 1 55 . LYS . 19838 1 56 . MET . 19838 1 57 . THR . 19838 1 58 . LYS . 19838 1 59 . TYR . 19838 1 60 . HIS . 19838 1 61 . VAL . 19838 1 62 . ASN . 19838 1 63 . PHE . 19838 1 64 . MET . 19838 1 65 . GLY . 19838 1 66 . GLY . 19838 1 67 . ASP . 19838 1 68 . LEU . 19838 1 69 . GLY . 19838 1 70 . LYS . 19838 1 71 . ASP . 19838 1 72 . LEU . 19838 1 73 . THR . 19838 1 74 . GLN . 19838 1 75 . ALA . 19838 1 76 . TRP . 19838 1 77 . ALA . 19838 1 78 . VAL . 19838 1 79 . ALA . 19838 1 80 . MET . 19838 1 81 . ALA . 19838 1 82 . LEU . 19838 1 83 . GLY . 19838 1 84 . VAL . 19838 1 85 . GLU . 19838 1 86 . ASP . 19838 1 87 . LYS . 19838 1 88 . VAL . 19838 1 89 . THR . 19838 1 90 . VAL . 19838 1 91 . PRO . 19838 1 92 . LEU . 19838 1 93 . PHE . 19838 1 94 . GLU . 19838 1 95 . GLY . 19838 1 96 . VAL . 19838 1 97 . GLN . 19838 1 98 . LYS . 19838 1 99 . THR . 19838 1 100 . GLN . 19838 1 101 . THR . 19838 1 102 . ILE . 19838 1 103 . ARG . 19838 1 104 . SER . 19838 1 105 . ALA . 19838 1 106 . SER . 19838 1 107 . ASP . 19838 1 108 . ILE . 19838 1 109 . ARG . 19838 1 110 . ASP . 19838 1 111 . VAL . 19838 1 112 . PHE . 19838 1 113 . ILE . 19838 1 114 . ASN . 19838 1 115 . ALA . 19838 1 116 . GLY . 19838 1 117 . ILE . 19838 1 118 . LYS . 19838 1 119 . GLY . 19838 1 120 . GLU . 19838 1 121 . GLU . 19838 1 122 . TYR . 19838 1 123 . ASP . 19838 1 124 . ALA . 19838 1 125 . ALA . 19838 1 126 . TRP . 19838 1 127 . ASN . 19838 1 128 . SER . 19838 1 129 . PHE . 19838 1 130 . VAL . 19838 1 131 . VAL . 19838 1 132 . LYS . 19838 1 133 . SER . 19838 1 134 . LEU . 19838 1 135 . VAL . 19838 1 136 . ALA . 19838 1 137 . GLN . 19838 1 138 . GLN . 19838 1 139 . GLU . 19838 1 140 . LYS . 19838 1 141 . ALA . 19838 1 142 . ALA . 19838 1 143 . ALA . 19838 1 144 . ASP . 19838 1 145 . VAL . 19838 1 146 . GLN . 19838 1 147 . LEU . 19838 1 148 . ARG . 19838 1 149 . GLY . 19838 1 150 . VAL . 19838 1 151 . PRO . 19838 1 152 . ALA . 19838 1 153 . MET . 19838 1 154 . PHE . 19838 1 155 . VAL . 19838 1 156 . ASN . 19838 1 157 . GLY . 19838 1 158 . LYS . 19838 1 159 . TYR . 19838 1 160 . GLN . 19838 1 161 . LEU . 19838 1 162 . ASN . 19838 1 163 . PRO . 19838 1 164 . GLN . 19838 1 165 . GLY . 19838 1 166 . MET . 19838 1 167 . ASP . 19838 1 168 . THR . 19838 1 169 . SER . 19838 1 170 . ASN . 19838 1 171 . MET . 19838 1 172 . ASP . 19838 1 173 . VAL . 19838 1 174 . PHE . 19838 1 175 . VAL . 19838 1 176 . GLN . 19838 1 177 . GLN . 19838 1 178 . TYR . 19838 1 179 . ALA . 19838 1 180 . ASP . 19838 1 181 . THR . 19838 1 182 . VAL . 19838 1 183 . LYS . 19838 1 184 . TYR . 19838 1 185 . LEU . 19838 1 186 . SER . 19838 1 187 . GLU . 19838 1 188 . LYS . 19838 1 189 . LYS . 19838 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 . ALA 1 1 19838 1 . GLN 2 2 19838 1 . TYR 3 3 19838 1 . GLU 4 4 19838 1 . ASP 5 5 19838 1 . GLY 6 6 19838 1 . LYS 7 7 19838 1 . GLN 8 8 19838 1 . TYR 9 9 19838 1 . THR 10 10 19838 1 . THR 11 11 19838 1 . LEU 12 12 19838 1 . GLU 13 13 19838 1 . LYS 14 14 19838 1 . PRO 15 15 19838 1 . VAL 16 16 19838 1 . ALA 17 17 19838 1 . GLY 18 18 19838 1 . ALA 19 19 19838 1 . PRO 20 20 19838 1 . GLN 21 21 19838 1 . VAL 22 22 19838 1 . LEU 23 23 19838 1 . GLU 24 24 19838 1 . PHE 25 25 19838 1 . PHE 26 26 19838 1 . SER 27 27 19838 1 . PHE 28 28 19838 1 . PHE 29 29 19838 1 . CYS 30 30 19838 1 . PRO 31 31 19838 1 . HIS 32 32 19838 1 . CYS 33 33 19838 1 . TYR 34 34 19838 1 . GLN 35 35 19838 1 . PHE 36 36 19838 1 . GLU 37 37 19838 1 . GLU 38 38 19838 1 . VAL 39 39 19838 1 . LEU 40 40 19838 1 . HIS 41 41 19838 1 . ILE 42 42 19838 1 . SER 43 43 19838 1 . ASP 44 44 19838 1 . ASN 45 45 19838 1 . VAL 46 46 19838 1 . LYS 47 47 19838 1 . LYS 48 48 19838 1 . LYS 49 49 19838 1 . LEU 50 50 19838 1 . PRO 51 51 19838 1 . GLU 52 52 19838 1 . GLY 53 53 19838 1 . VAL 54 54 19838 1 . LYS 55 55 19838 1 . MET 56 56 19838 1 . THR 57 57 19838 1 . LYS 58 58 19838 1 . TYR 59 59 19838 1 . HIS 60 60 19838 1 . VAL 61 61 19838 1 . ASN 62 62 19838 1 . PHE 63 63 19838 1 . MET 64 64 19838 1 . GLY 65 65 19838 1 . GLY 66 66 19838 1 . ASP 67 67 19838 1 . LEU 68 68 19838 1 . GLY 69 69 19838 1 . LYS 70 70 19838 1 . ASP 71 71 19838 1 . LEU 72 72 19838 1 . THR 73 73 19838 1 . GLN 74 74 19838 1 . ALA 75 75 19838 1 . TRP 76 76 19838 1 . ALA 77 77 19838 1 . VAL 78 78 19838 1 . ALA 79 79 19838 1 . MET 80 80 19838 1 . ALA 81 81 19838 1 . LEU 82 82 19838 1 . GLY 83 83 19838 1 . VAL 84 84 19838 1 . GLU 85 85 19838 1 . ASP 86 86 19838 1 . LYS 87 87 19838 1 . VAL 88 88 19838 1 . THR 89 89 19838 1 . VAL 90 90 19838 1 . PRO 91 91 19838 1 . LEU 92 92 19838 1 . PHE 93 93 19838 1 . GLU 94 94 19838 1 . GLY 95 95 19838 1 . VAL 96 96 19838 1 . GLN 97 97 19838 1 . LYS 98 98 19838 1 . THR 99 99 19838 1 . GLN 100 100 19838 1 . THR 101 101 19838 1 . ILE 102 102 19838 1 . ARG 103 103 19838 1 . SER 104 104 19838 1 . ALA 105 105 19838 1 . SER 106 106 19838 1 . ASP 107 107 19838 1 . ILE 108 108 19838 1 . ARG 109 109 19838 1 . ASP 110 110 19838 1 . VAL 111 111 19838 1 . PHE 112 112 19838 1 . ILE 113 113 19838 1 . ASN 114 114 19838 1 . ALA 115 115 19838 1 . GLY 116 116 19838 1 . ILE 117 117 19838 1 . LYS 118 118 19838 1 . GLY 119 119 19838 1 . GLU 120 120 19838 1 . GLU 121 121 19838 1 . TYR 122 122 19838 1 . ASP 123 123 19838 1 . ALA 124 124 19838 1 . ALA 125 125 19838 1 . TRP 126 126 19838 1 . ASN 127 127 19838 1 . SER 128 128 19838 1 . PHE 129 129 19838 1 . VAL 130 130 19838 1 . VAL 131 131 19838 1 . LYS 132 132 19838 1 . SER 133 133 19838 1 . LEU 134 134 19838 1 . VAL 135 135 19838 1 . ALA 136 136 19838 1 . GLN 137 137 19838 1 . GLN 138 138 19838 1 . GLU 139 139 19838 1 . LYS 140 140 19838 1 . ALA 141 141 19838 1 . ALA 142 142 19838 1 . ALA 143 143 19838 1 . ASP 144 144 19838 1 . VAL 145 145 19838 1 . GLN 146 146 19838 1 . LEU 147 147 19838 1 . ARG 148 148 19838 1 . GLY 149 149 19838 1 . VAL 150 150 19838 1 . PRO 151 151 19838 1 . ALA 152 152 19838 1 . MET 153 153 19838 1 . PHE 154 154 19838 1 . VAL 155 155 19838 1 . ASN 156 156 19838 1 . GLY 157 157 19838 1 . LYS 158 158 19838 1 . TYR 159 159 19838 1 . GLN 160 160 19838 1 . LEU 161 161 19838 1 . ASN 162 162 19838 1 . PRO 163 163 19838 1 . GLN 164 164 19838 1 . GLY 165 165 19838 1 . MET 166 166 19838 1 . ASP 167 167 19838 1 . THR 168 168 19838 1 . SER 169 169 19838 1 . ASN 170 170 19838 1 . MET 171 171 19838 1 . ASP 172 172 19838 1 . VAL 173 173 19838 1 . PHE 174 174 19838 1 . VAL 175 175 19838 1 . GLN 176 176 19838 1 . GLN 177 177 19838 1 . TYR 178 178 19838 1 . ALA 179 179 19838 1 . ASP 180 180 19838 1 . THR 181 181 19838 1 . VAL 182 182 19838 1 . LYS 183 183 19838 1 . TYR 184 184 19838 1 . LEU 185 185 19838 1 . SER 186 186 19838 1 . GLU 187 187 19838 1 . LYS 188 188 19838 1 . LYS 189 189 19838 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 19838 _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 $EcDsbA . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 19838 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 19838 _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 $EcDsbA . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . pET28a(+) . . . 19838 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19838 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Protein Concentration 0.4mM; 50mM HEPES; 50mM NaCl; pH 6.8' _Sample.Aggregate_sample_number . _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 EcDsbA [U-13C,15N] . . 1 $EcDsbA . . 0.4 . . mM . . . . 19838 1 2 HEPES 'natural abundance' . . . . . . 50 . . mM . . . . 19838 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 19838 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19838 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19838 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 19838 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 19838 1 pH 6.8 . pH 19838 1 pressure ambient . atm 19838 1 temperature 300 . K 19838 1 stop_ save_ ############################ # Computer software used # ############################ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 19838 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details 'Computer Aided Resonance Assignment' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Rochus Keller and Kurt Wuthrich' . cara.nmr.ch 19838 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19838 1 'peak picking' 19838 1 stop_ save_ save_Topspin _Software.Sf_category software _Software.Sf_framecode Topspin _Software.Entry_ID 19838 _Software.ID 2 _Software.Type . _Software.Name Topspin _Software.Version 3.0 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bruker . . 19838 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19838 2 stop_ save_ save_UNIO-MATCH _Software.Sf_category software _Software.Sf_framecode UNIO-MATCH _Software.Entry_ID 19838 _Software.ID 3 _Software.Type . _Software.Name UNIO-MATCH _Software.Version 2.0.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Torsten Herrmann' . http://perso.ens-lyon.fr/torsten.herrmann/Herrmann/Welcome.html 19838 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19838 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19838 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19838 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 . . . 19838 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 19838 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19838 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19838 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19838 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19838 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19838 _Chem_shift_reference.ID 1 _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 0.00 na indirect 0.251449530 . . . . . 19838 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 19838 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 19838 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19838 _Assigned_chem_shift_list.ID 1 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.35 _Assigned_chem_shift_list.Chem_shift_15N_err 0.35 _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' 1 $sample_1 . 19838 1 2 '3D CBCA(CO)NH' 1 $sample_1 . 19838 1 3 '3D HNCA' 1 $sample_1 . 19838 1 4 '3D HNCACB' 1 $sample_1 . 19838 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 $CARA . . 19838 1 2 $Topspin . . 19838 1 3 $UNIO-MATCH . . 19838 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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 GLN CA C 13 55.179 0.35 . 1 . . . . . 2 Q CA . 19838 1 2 . 1 1 2 2 GLN CB C 13 29.622 0.35 . 1 . . . . . 2 Q CB . 19838 1 3 . 1 1 3 3 TYR H H 1 7.551 0.02 . 1 . . . . . 3 Y H . 19838 1 4 . 1 1 3 3 TYR CA C 13 57.197 0.35 . 1 . . . . . 3 Y CA . 19838 1 5 . 1 1 3 3 TYR CB C 13 40.168 0.35 . 1 . . . . . 3 Y CB . 19838 1 6 . 1 1 3 3 TYR N N 15 121.154 0.35 . 1 . . . . . 3 Y N . 19838 1 7 . 1 1 4 4 GLU H H 1 8.844 0.02 . 1 . . . . . 4 E H . 19838 1 8 . 1 1 4 4 GLU CA C 13 55.330 0.35 . 1 . . . . . 4 E CA . 19838 1 9 . 1 1 4 4 GLU CB C 13 33.762 0.35 . 1 . . . . . 4 E CB . 19838 1 10 . 1 1 4 4 GLU N N 15 123.900 0.35 . 1 . . . . . 4 E N . 19838 1 11 . 1 1 5 5 ASP H H 1 8.380 0.02 . 1 . . . . . 5 D H . 19838 1 12 . 1 1 5 5 ASP CA C 13 55.518 0.35 . 1 . . . . . 5 D CA . 19838 1 13 . 1 1 5 5 ASP CB C 13 41.387 0.35 . 1 . . . . . 5 D CB . 19838 1 14 . 1 1 5 5 ASP N N 15 126.702 0.35 . 1 . . . . . 5 D N . 19838 1 15 . 1 1 6 6 GLY H H 1 8.874 0.02 . 1 . . . . . 6 G H . 19838 1 16 . 1 1 6 6 GLY CA C 13 45.247 0.35 . 1 . . . . . 6 G CA . 19838 1 17 . 1 1 6 6 GLY N N 15 117.646 0.35 . 1 . . . . . 6 G N . 19838 1 18 . 1 1 7 7 LYS H H 1 8.024 0.02 . 1 . . . . . 7 K H . 19838 1 19 . 1 1 7 7 LYS CA C 13 57.327 0.35 . 1 . . . . . 7 K CA . 19838 1 20 . 1 1 7 7 LYS CB C 13 32.120 0.35 . 1 . . . . . 7 K CB . 19838 1 21 . 1 1 7 7 LYS N N 15 122.840 0.35 . 1 . . . . . 7 K N . 19838 1 22 . 1 1 8 8 GLN H H 1 8.387 0.02 . 1 . . . . . 8 Q H . 19838 1 23 . 1 1 8 8 GLN CA C 13 59.788 0.35 . 1 . . . . . 8 Q CA . 19838 1 24 . 1 1 8 8 GLN CB C 13 27.539 0.35 . 1 . . . . . 8 Q CB . 19838 1 25 . 1 1 8 8 GLN N N 15 116.650 0.35 . 1 . . . . . 8 Q N . 19838 1 26 . 1 1 9 9 TYR H H 1 7.440 0.02 . 1 . . . . . 9 Y H . 19838 1 27 . 1 1 9 9 TYR CA C 13 55.339 0.35 . 1 . . . . . 9 Y CA . 19838 1 28 . 1 1 9 9 TYR CB C 13 41.295 0.35 . 1 . . . . . 9 Y CB . 19838 1 29 . 1 1 9 9 TYR N N 15 112.867 0.35 . 1 . . . . . 9 Y N . 19838 1 30 . 1 1 10 10 THR H H 1 9.413 0.02 . 1 . . . . . 10 T H . 19838 1 31 . 1 1 10 10 THR CA C 13 60.556 0.35 . 1 . . . . . 10 T CA . 19838 1 32 . 1 1 10 10 THR CB C 13 71.697 0.35 . 1 . . . . . 10 T CB . 19838 1 33 . 1 1 10 10 THR N N 15 113.212 0.35 . 1 . . . . . 10 T N . 19838 1 34 . 1 1 11 11 THR H H 1 8.936 0.02 . 1 . . . . . 11 T H . 19838 1 35 . 1 1 11 11 THR CA C 13 63.204 0.35 . 1 . . . . . 11 T CA . 19838 1 36 . 1 1 11 11 THR CB C 13 69.845 0.35 . 1 . . . . . 11 T CB . 19838 1 37 . 1 1 11 11 THR N N 15 122.377 0.35 . 1 . . . . . 11 T N . 19838 1 38 . 1 1 12 12 LEU H H 1 8.602 0.02 . 1 . . . . . 12 L H . 19838 1 39 . 1 1 12 12 LEU CA C 13 56.074 0.35 . 1 . . . . . 12 L CA . 19838 1 40 . 1 1 12 12 LEU CB C 13 41.862 0.35 . 1 . . . . . 12 L CB . 19838 1 41 . 1 1 12 12 LEU N N 15 130.177 0.35 . 1 . . . . . 12 L N . 19838 1 42 . 1 1 13 13 GLU H H 1 8.546 0.02 . 1 . . . . . 13 E H . 19838 1 43 . 1 1 13 13 GLU CA C 13 59.059 0.35 . 1 . . . . . 13 E CA . 19838 1 44 . 1 1 13 13 GLU CB C 13 30.075 0.35 . 1 . . . . . 13 E CB . 19838 1 45 . 1 1 13 13 GLU N N 15 124.016 0.35 . 1 . . . . . 13 E N . 19838 1 46 . 1 1 14 14 LYS H H 1 7.734 0.02 . 1 . . . . . 14 K H . 19838 1 47 . 1 1 14 14 LYS CA C 13 52.620 0.35 . 1 . . . . . 14 K CA . 19838 1 48 . 1 1 14 14 LYS CB C 13 33.151 0.35 . 1 . . . . . 14 K CB . 19838 1 49 . 1 1 14 14 LYS N N 15 118.624 0.35 . 1 . . . . . 14 K N . 19838 1 50 . 1 1 15 15 PRO CA C 13 62.712 0.35 . 1 . . . . . 15 P CA . 19838 1 51 . 1 1 15 15 PRO CB C 13 32.815 0.35 . 1 . . . . . 15 P CB . 19838 1 52 . 1 1 16 16 VAL H H 1 8.912 0.02 . 1 . . . . . 16 V H . 19838 1 53 . 1 1 16 16 VAL CA C 13 61.785 0.35 . 1 . . . . . 16 V CA . 19838 1 54 . 1 1 16 16 VAL CB C 13 32.814 0.35 . 1 . . . . . 16 V CB . 19838 1 55 . 1 1 16 16 VAL N N 15 124.195 0.35 . 1 . . . . . 16 V N . 19838 1 56 . 1 1 17 17 ALA H H 1 8.475 0.02 . 1 . . . . . 17 A H . 19838 1 57 . 1 1 17 17 ALA CA C 13 52.878 0.35 . 1 . . . . . 17 A CA . 19838 1 58 . 1 1 17 17 ALA CB C 13 18.912 0.35 . 1 . . . . . 17 A CB . 19838 1 59 . 1 1 17 17 ALA N N 15 133.017 0.35 . 1 . . . . . 17 A N . 19838 1 60 . 1 1 18 18 GLY H H 1 8.662 0.02 . 1 . . . . . 18 G H . 19838 1 61 . 1 1 18 18 GLY CA C 13 45.937 0.35 . 1 . . . . . 18 G CA . 19838 1 62 . 1 1 18 18 GLY N N 15 111.525 0.35 . 1 . . . . . 18 G N . 19838 1 63 . 1 1 19 19 ALA H H 1 7.308 0.02 . 1 . . . . . 19 A H . 19838 1 64 . 1 1 19 19 ALA CA C 13 50.729 0.35 . 1 . . . . . 19 A CA . 19838 1 65 . 1 1 19 19 ALA CB C 13 17.502 0.35 . 1 . . . . . 19 A CB . 19838 1 66 . 1 1 19 19 ALA N N 15 123.410 0.35 . 1 . . . . . 19 A N . 19838 1 67 . 1 1 20 20 PRO CA C 13 62.646 0.35 . 1 . . . . . 20 P CA . 19838 1 68 . 1 1 20 20 PRO CB C 13 31.787 0.35 . 1 . . . . . 20 P CB . 19838 1 69 . 1 1 21 21 GLN H H 1 8.320 0.02 . 1 . . . . . 21 Q H . 19838 1 70 . 1 1 21 21 GLN CA C 13 60.476 0.35 . 1 . . . . . 21 Q CA . 19838 1 71 . 1 1 21 21 GLN CB C 13 29.735 0.35 . 1 . . . . . 21 Q CB . 19838 1 72 . 1 1 21 21 GLN N N 15 122.775 0.35 . 1 . . . . . 21 Q N . 19838 1 73 . 1 1 22 22 VAL H H 1 7.598 0.02 . 1 . . . . . 22 V H . 19838 1 74 . 1 1 22 22 VAL CA C 13 63.023 0.35 . 1 . . . . . 22 V CA . 19838 1 75 . 1 1 22 22 VAL CB C 13 33.942 0.35 . 1 . . . . . 22 V CB . 19838 1 76 . 1 1 22 22 VAL N N 15 117.104 0.35 . 1 . . . . . 22 V N . 19838 1 77 . 1 1 23 23 LEU H H 1 8.746 0.02 . 1 . . . . . 23 L H . 19838 1 78 . 1 1 23 23 LEU CA C 13 53.143 0.35 . 1 . . . . . 23 L CA . 19838 1 79 . 1 1 23 23 LEU CB C 13 46.468 0.35 . 1 . . . . . 23 L CB . 19838 1 80 . 1 1 23 23 LEU N N 15 130.280 0.35 . 1 . . . . . 23 L N . 19838 1 81 . 1 1 24 24 GLU H H 1 8.975 0.02 . 1 . . . . . 24 E H . 19838 1 82 . 1 1 24 24 GLU CA C 13 54.088 0.35 . 1 . . . . . 24 E CA . 19838 1 83 . 1 1 24 24 GLU CB C 13 33.880 0.35 . 1 . . . . . 24 E CB . 19838 1 84 . 1 1 24 24 GLU N N 15 129.167 0.35 . 1 . . . . . 24 E N . 19838 1 85 . 1 1 25 25 PHE H H 1 9.059 0.02 . 1 . . . . . 25 F H . 19838 1 86 . 1 1 25 25 PHE CA C 13 56.539 0.35 . 1 . . . . . 25 F CA . 19838 1 87 . 1 1 25 25 PHE CB C 13 44.411 0.35 . 1 . . . . . 25 F CB . 19838 1 88 . 1 1 25 25 PHE N N 15 122.202 0.35 . 1 . . . . . 25 F N . 19838 1 89 . 1 1 26 26 PHE H H 1 8.842 0.02 . 1 . . . . . 26 F H . 19838 1 90 . 1 1 26 26 PHE CA C 13 55.213 0.35 . 1 . . . . . 26 F CA . 19838 1 91 . 1 1 26 26 PHE CB C 13 43.963 0.35 . 1 . . . . . 26 F CB . 19838 1 92 . 1 1 26 26 PHE N N 15 120.576 0.35 . 1 . . . . . 26 F N . 19838 1 93 . 1 1 27 27 SER H H 1 6.436 0.02 . 1 . . . . . 27 S H . 19838 1 94 . 1 1 27 27 SER CA C 13 55.047 0.35 . 1 . . . . . 27 S CA . 19838 1 95 . 1 1 27 27 SER CB C 13 64.883 0.35 . 1 . . . . . 27 S CB . 19838 1 96 . 1 1 27 27 SER N N 15 109.995 0.35 . 1 . . . . . 27 S N . 19838 1 97 . 1 1 28 28 PHE H H 1 11.217 0.02 . 1 . . . . . 28 F H . 19838 1 98 . 1 1 28 28 PHE CA C 13 63.131 0.35 . 1 . . . . . 28 F CA . 19838 1 99 . 1 1 28 28 PHE CB C 13 38.732 0.35 . 1 . . . . . 28 F CB . 19838 1 100 . 1 1 28 28 PHE N N 15 132.381 0.35 . 1 . . . . . 28 F N . 19838 1 101 . 1 1 29 29 PHE H H 1 8.593 0.02 . 1 . . . . . 29 F H . 19838 1 102 . 1 1 29 29 PHE CA C 13 59.494 0.35 . 1 . . . . . 29 F CA . 19838 1 103 . 1 1 29 29 PHE CB C 13 40.333 0.35 . 1 . . . . . 29 F CB . 19838 1 104 . 1 1 29 29 PHE N N 15 117.110 0.35 . 1 . . . . . 29 F N . 19838 1 105 . 1 1 30 30 CYS H H 1 7.161 0.02 . 1 . . . . . 30 C H . 19838 1 106 . 1 1 30 30 CYS CA C 13 52.615 0.35 . 1 . . . . . 30 C CA . 19838 1 107 . 1 1 30 30 CYS CB C 13 46.066 0.35 . 1 . . . . . 30 C CB . 19838 1 108 . 1 1 30 30 CYS N N 15 121.310 0.35 . 1 . . . . . 30 C N . 19838 1 109 . 1 1 32 32 HIS CA C 13 58.940 0.35 . 1 . . . . . 32 H CA . 19838 1 110 . 1 1 32 32 HIS CB C 13 30.362 0.35 . 1 . . . . . 32 H CB . 19838 1 111 . 1 1 33 33 CYS H H 1 8.745 0.02 . 1 . . . . . 33 C H . 19838 1 112 . 1 1 33 33 CYS CA C 13 63.485 0.35 . 1 . . . . . 33 C CA . 19838 1 113 . 1 1 33 33 CYS CB C 13 33.857 0.35 . 1 . . . . . 33 C CB . 19838 1 114 . 1 1 33 33 CYS N N 15 117.265 0.35 . 1 . . . . . 33 C N . 19838 1 115 . 1 1 34 34 TYR H H 1 7.478 0.02 . 1 . . . . . 34 Y H . 19838 1 116 . 1 1 34 34 TYR CA C 13 59.872 0.35 . 1 . . . . . 34 Y CA . 19838 1 117 . 1 1 34 34 TYR CB C 13 37.590 0.35 . 1 . . . . . 34 Y CB . 19838 1 118 . 1 1 34 34 TYR N N 15 123.826 0.35 . 1 . . . . . 34 Y N . 19838 1 119 . 1 1 35 35 GLN H H 1 7.616 0.02 . 1 . . . . . 35 Q H . 19838 1 120 . 1 1 35 35 GLN CA C 13 59.153 0.35 . 1 . . . . . 35 Q CA . 19838 1 121 . 1 1 35 35 GLN CB C 13 28.127 0.35 . 1 . . . . . 35 Q CB . 19838 1 122 . 1 1 35 35 GLN N N 15 119.737 0.35 . 1 . . . . . 35 Q N . 19838 1 123 . 1 1 36 36 PHE H H 1 8.573 0.02 . 1 . . . . . 36 F H . 19838 1 124 . 1 1 36 36 PHE CA C 13 60.782 0.35 . 1 . . . . . 36 F CA . 19838 1 125 . 1 1 36 36 PHE CB C 13 38.736 0.35 . 1 . . . . . 36 F CB . 19838 1 126 . 1 1 36 36 PHE N N 15 122.198 0.35 . 1 . . . . . 36 F N . 19838 1 127 . 1 1 37 37 GLU H H 1 7.292 0.02 . 1 . . . . . 37 E H . 19838 1 128 . 1 1 37 37 GLU CA C 13 58.043 0.35 . 1 . . . . . 37 E CA . 19838 1 129 . 1 1 37 37 GLU CB C 13 31.026 0.35 . 1 . . . . . 37 E CB . 19838 1 130 . 1 1 37 37 GLU N N 15 117.158 0.35 . 1 . . . . . 37 E N . 19838 1 131 . 1 1 38 38 GLU H H 1 7.805 0.02 . 1 . . . . . 38 E H . 19838 1 132 . 1 1 38 38 GLU CA C 13 56.484 0.35 . 1 . . . . . 38 E CA . 19838 1 133 . 1 1 38 38 GLU CB C 13 30.814 0.35 . 1 . . . . . 38 E CB . 19838 1 134 . 1 1 38 38 GLU N N 15 114.451 0.35 . 1 . . . . . 38 E N . 19838 1 135 . 1 1 39 39 VAL H H 1 6.979 0.02 . 1 . . . . . 39 V H . 19838 1 136 . 1 1 39 39 VAL CA C 13 64.346 0.35 . 1 . . . . . 39 V CA . 19838 1 137 . 1 1 39 39 VAL CB C 13 32.531 0.35 . 1 . . . . . 39 V CB . 19838 1 138 . 1 1 39 39 VAL N N 15 117.814 0.35 . 1 . . . . . 39 V N . 19838 1 139 . 1 1 40 40 LEU H H 1 7.812 0.02 . 1 . . . . . 40 L H . 19838 1 140 . 1 1 40 40 LEU CA C 13 55.485 0.35 . 1 . . . . . 40 L CA . 19838 1 141 . 1 1 40 40 LEU CB C 13 42.458 0.35 . 1 . . . . . 40 L CB . 19838 1 142 . 1 1 40 40 LEU N N 15 116.303 0.35 . 1 . . . . . 40 L N . 19838 1 143 . 1 1 41 41 HIS H H 1 6.315 0.02 . 1 . . . . . 41 H H . 19838 1 144 . 1 1 41 41 HIS CA C 13 55.903 0.35 . 1 . . . . . 41 H CA . 19838 1 145 . 1 1 41 41 HIS CB C 13 25.918 0.35 . 1 . . . . . 41 H CB . 19838 1 146 . 1 1 41 41 HIS N N 15 112.588 0.35 . 1 . . . . . 41 H N . 19838 1 147 . 1 1 42 42 ILE H H 1 8.341 0.02 . 1 . . . . . 42 I H . 19838 1 148 . 1 1 42 42 ILE CA C 13 64.588 0.35 . 1 . . . . . 42 I CA . 19838 1 149 . 1 1 42 42 ILE CB C 13 35.541 0.35 . 1 . . . . . 42 I CB . 19838 1 150 . 1 1 42 42 ILE N N 15 121.457 0.35 . 1 . . . . . 42 I N . 19838 1 151 . 1 1 43 43 SER H H 1 8.108 0.02 . 1 . . . . . 43 S H . 19838 1 152 . 1 1 43 43 SER CA C 13 63.234 0.35 . 1 . . . . . 43 S CA . 19838 1 153 . 1 1 43 43 SER CB C 13 61.537 0.35 . 1 . . . . . 43 S CB . 19838 1 154 . 1 1 43 43 SER N N 15 116.275 0.35 . 1 . . . . . 43 S N . 19838 1 155 . 1 1 44 44 ASP H H 1 8.066 0.02 . 1 . . . . . 44 D H . 19838 1 156 . 1 1 44 44 ASP CA C 13 57.586 0.35 . 1 . . . . . 44 D CA . 19838 1 157 . 1 1 44 44 ASP CB C 13 41.468 0.35 . 1 . . . . . 44 D CB . 19838 1 158 . 1 1 44 44 ASP N N 15 121.903 0.35 . 1 . . . . . 44 D N . 19838 1 159 . 1 1 45 45 ASN H H 1 7.798 0.02 . 1 . . . . . 45 N H . 19838 1 160 . 1 1 45 45 ASN CA C 13 57.812 0.35 . 1 . . . . . 45 N CA . 19838 1 161 . 1 1 45 45 ASN CB C 13 39.901 0.35 . 1 . . . . . 45 N CB . 19838 1 162 . 1 1 45 45 ASN N N 15 118.463 0.35 . 1 . . . . . 45 N N . 19838 1 163 . 1 1 46 46 VAL H H 1 8.577 0.02 . 1 . . . . . 46 V H . 19838 1 164 . 1 1 46 46 VAL CA C 13 67.140 0.35 . 1 . . . . . 46 V CA . 19838 1 165 . 1 1 46 46 VAL CB C 13 31.326 0.35 . 1 . . . . . 46 V CB . 19838 1 166 . 1 1 46 46 VAL N N 15 121.462 0.35 . 1 . . . . . 46 V N . 19838 1 167 . 1 1 47 47 LYS H H 1 8.284 0.02 . 1 . . . . . 47 K H . 19838 1 168 . 1 1 47 47 LYS CA C 13 60.481 0.35 . 1 . . . . . 47 K CA . 19838 1 169 . 1 1 47 47 LYS CB C 13 32.781 0.35 . 1 . . . . . 47 K CB . 19838 1 170 . 1 1 47 47 LYS N N 15 120.026 0.35 . 1 . . . . . 47 K N . 19838 1 171 . 1 1 48 48 LYS H H 1 7.290 0.02 . 1 . . . . . 48 K H . 19838 1 172 . 1 1 48 48 LYS CA C 13 58.665 0.35 . 1 . . . . . 48 K CA . 19838 1 173 . 1 1 48 48 LYS CB C 13 33.045 0.35 . 1 . . . . . 48 K CB . 19838 1 174 . 1 1 48 48 LYS N N 15 116.295 0.35 . 1 . . . . . 48 K N . 19838 1 175 . 1 1 49 49 LYS H H 1 7.278 0.02 . 1 . . . . . 49 K H . 19838 1 176 . 1 1 49 49 LYS CA C 13 55.756 0.35 . 1 . . . . . 49 K CA . 19838 1 177 . 1 1 49 49 LYS CB C 13 34.327 0.35 . 1 . . . . . 49 K CB . 19838 1 178 . 1 1 49 49 LYS N N 15 117.727 0.35 . 1 . . . . . 49 K N . 19838 1 179 . 1 1 50 50 LEU H H 1 7.053 0.02 . 1 . . . . . 50 L H . 19838 1 180 . 1 1 50 50 LEU CA C 13 53.528 0.35 . 1 . . . . . 50 L CA . 19838 1 181 . 1 1 50 50 LEU CB C 13 41.543 0.35 . 1 . . . . . 50 L CB . 19838 1 182 . 1 1 50 50 LEU N N 15 121.325 0.35 . 1 . . . . . 50 L N . 19838 1 183 . 1 1 51 51 PRO CA C 13 62.509 0.35 . 1 . . . . . 51 P CA . 19838 1 184 . 1 1 51 51 PRO CB C 13 32.210 0.35 . 1 . . . . . 51 P CB . 19838 1 185 . 1 1 52 52 GLU H H 1 8.353 0.02 . 1 . . . . . 52 E H . 19838 1 186 . 1 1 52 52 GLU CA C 13 58.320 0.35 . 1 . . . . . 52 E CA . 19838 1 187 . 1 1 52 52 GLU CB C 13 29.621 0.35 . 1 . . . . . 52 E CB . 19838 1 188 . 1 1 52 52 GLU N N 15 122.397 0.35 . 1 . . . . . 52 E N . 19838 1 189 . 1 1 53 53 GLY H H 1 8.621 0.02 . 1 . . . . . 53 G H . 19838 1 190 . 1 1 53 53 GLY CA C 13 45.297 0.35 . 1 . . . . . 53 G CA . 19838 1 191 . 1 1 53 53 GLY N N 15 112.783 0.35 . 1 . . . . . 53 G N . 19838 1 192 . 1 1 54 54 VAL H H 1 7.419 0.02 . 1 . . . . . 54 V H . 19838 1 193 . 1 1 54 54 VAL CA C 13 62.845 0.35 . 1 . . . . . 54 V CA . 19838 1 194 . 1 1 54 54 VAL CB C 13 31.902 0.35 . 1 . . . . . 54 V CB . 19838 1 195 . 1 1 54 54 VAL N N 15 122.864 0.35 . 1 . . . . . 54 V N . 19838 1 196 . 1 1 55 55 LYS H H 1 8.078 0.02 . 1 . . . . . 55 K H . 19838 1 197 . 1 1 55 55 LYS CA C 13 55.006 0.35 . 1 . . . . . 55 K CA . 19838 1 198 . 1 1 55 55 LYS CB C 13 34.696 0.35 . 1 . . . . . 55 K CB . 19838 1 199 . 1 1 55 55 LYS N N 15 128.170 0.35 . 1 . . . . . 55 K N . 19838 1 200 . 1 1 56 56 MET H H 1 8.656 0.02 . 1 . . . . . 56 M H . 19838 1 201 . 1 1 56 56 MET CA C 13 55.095 0.35 . 1 . . . . . 56 M CA . 19838 1 202 . 1 1 56 56 MET CB C 13 34.784 0.35 . 1 . . . . . 56 M CB . 19838 1 203 . 1 1 56 56 MET N N 15 123.517 0.35 . 1 . . . . . 56 M N . 19838 1 204 . 1 1 57 57 THR H H 1 8.665 0.02 . 1 . . . . . 57 T H . 19838 1 205 . 1 1 57 57 THR CA C 13 63.047 0.35 . 1 . . . . . 57 T CA . 19838 1 206 . 1 1 57 57 THR CB C 13 70.814 0.35 . 1 . . . . . 57 T CB . 19838 1 207 . 1 1 57 57 THR N N 15 124.937 0.35 . 1 . . . . . 57 T N . 19838 1 208 . 1 1 58 58 LYS H H 1 8.992 0.02 . 1 . . . . . 58 K H . 19838 1 209 . 1 1 58 58 LYS CA C 13 55.102 0.35 . 1 . . . . . 58 K CA . 19838 1 210 . 1 1 58 58 LYS CB C 13 35.958 0.35 . 1 . . . . . 58 K CB . 19838 1 211 . 1 1 58 58 LYS N N 15 129.137 0.35 . 1 . . . . . 58 K N . 19838 1 212 . 1 1 59 59 TYR H H 1 9.230 0.02 . 1 . . . . . 59 Y H . 19838 1 213 . 1 1 59 59 TYR CA C 13 52.279 0.35 . 1 . . . . . 59 Y CA . 19838 1 214 . 1 1 59 59 TYR CB C 13 40.988 0.35 . 1 . . . . . 59 Y CB . 19838 1 215 . 1 1 59 59 TYR N N 15 125.960 0.35 . 1 . . . . . 59 Y N . 19838 1 216 . 1 1 60 60 HIS H H 1 9.090 0.02 . 1 . . . . . 60 H H . 19838 1 217 . 1 1 60 60 HIS CA C 13 56.425 0.35 . 1 . . . . . 60 H CA . 19838 1 218 . 1 1 60 60 HIS CB C 13 30.755 0.35 . 1 . . . . . 60 H CB . 19838 1 219 . 1 1 60 60 HIS N N 15 124.343 0.35 . 1 . . . . . 60 H N . 19838 1 220 . 1 1 61 61 VAL H H 1 6.066 0.02 . 1 . . . . . 61 V H . 19838 1 221 . 1 1 61 61 VAL CA C 13 58.276 0.35 . 1 . . . . . 61 V CA . 19838 1 222 . 1 1 61 61 VAL CB C 13 34.217 0.35 . 1 . . . . . 61 V CB . 19838 1 223 . 1 1 61 61 VAL N N 15 113.016 0.35 . 1 . . . . . 61 V N . 19838 1 224 . 1 1 62 62 ASN H H 1 9.046 0.02 . 1 . . . . . 62 N H . 19838 1 225 . 1 1 62 62 ASN CA C 13 52.791 0.35 . 1 . . . . . 62 N CA . 19838 1 226 . 1 1 62 62 ASN CB C 13 39.397 0.35 . 1 . . . . . 62 N CB . 19838 1 227 . 1 1 62 62 ASN N N 15 118.920 0.35 . 1 . . . . . 62 N N . 19838 1 228 . 1 1 63 63 PHE H H 1 6.262 0.02 . 1 . . . . . 63 F H . 19838 1 229 . 1 1 63 63 PHE CA C 13 58.215 0.35 . 1 . . . . . 63 F CA . 19838 1 230 . 1 1 63 63 PHE CB C 13 37.692 0.35 . 1 . . . . . 63 F CB . 19838 1 231 . 1 1 63 63 PHE N N 15 112.588 0.35 . 1 . . . . . 63 F N . 19838 1 232 . 1 1 64 64 MET H H 1 6.804 0.02 . 1 . . . . . 64 M H . 19838 1 233 . 1 1 64 64 MET CA C 13 55.327 0.35 . 1 . . . . . 64 M CA . 19838 1 234 . 1 1 64 64 MET CB C 13 35.717 0.35 . 1 . . . . . 64 M CB . 19838 1 235 . 1 1 64 64 MET N N 15 118.102 0.35 . 1 . . . . . 64 M N . 19838 1 236 . 1 1 65 65 GLY H H 1 8.387 0.02 . 1 . . . . . 65 G H . 19838 1 237 . 1 1 65 65 GLY CA C 13 44.193 0.35 . 1 . . . . . 65 G CA . 19838 1 238 . 1 1 65 65 GLY N N 15 110.620 0.35 . 1 . . . . . 65 G N . 19838 1 239 . 1 1 66 66 GLY H H 1 8.303 0.02 . 1 . . . . . 66 G H . 19838 1 240 . 1 1 66 66 GLY CA C 13 45.851 0.35 . 1 . . . . . 66 G CA . 19838 1 241 . 1 1 66 66 GLY N N 15 111.706 0.35 . 1 . . . . . 66 G N . 19838 1 242 . 1 1 67 67 ASP H H 1 8.960 0.02 . 1 . . . . . 67 D H . 19838 1 243 . 1 1 67 67 ASP CA C 13 57.892 0.35 . 1 . . . . . 67 D CA . 19838 1 244 . 1 1 67 67 ASP CB C 13 40.114 0.35 . 1 . . . . . 67 D CB . 19838 1 245 . 1 1 67 67 ASP N N 15 128.694 0.35 . 1 . . . . . 67 D N . 19838 1 246 . 1 1 68 68 LEU H H 1 7.949 0.02 . 1 . . . . . 68 L H . 19838 1 247 . 1 1 68 68 LEU CA C 13 56.985 0.35 . 1 . . . . . 68 L CA . 19838 1 248 . 1 1 68 68 LEU CB C 13 42.418 0.35 . 1 . . . . . 68 L CB . 19838 1 249 . 1 1 68 68 LEU N N 15 121.039 0.35 . 1 . . . . . 68 L N . 19838 1 250 . 1 1 69 69 GLY H H 1 7.508 0.02 . 1 . . . . . 69 G H . 19838 1 251 . 1 1 69 69 GLY CA C 13 48.516 0.35 . 1 . . . . . 69 G CA . 19838 1 252 . 1 1 69 69 GLY N N 15 108.038 0.35 . 1 . . . . . 69 G N . 19838 1 253 . 1 1 70 70 LYS H H 1 7.444 0.02 . 1 . . . . . 70 K H . 19838 1 254 . 1 1 70 70 LYS CA C 13 59.963 0.35 . 1 . . . . . 70 K CA . 19838 1 255 . 1 1 70 70 LYS CB C 13 31.961 0.35 . 1 . . . . . 70 K CB . 19838 1 256 . 1 1 70 70 LYS N N 15 122.698 0.35 . 1 . . . . . 70 K N . 19838 1 257 . 1 1 71 71 ASP H H 1 7.775 0.02 . 1 . . . . . 71 D H . 19838 1 258 . 1 1 71 71 ASP CA C 13 58.430 0.35 . 1 . . . . . 71 D CA . 19838 1 259 . 1 1 71 71 ASP CB C 13 41.090 0.35 . 1 . . . . . 71 D CB . 19838 1 260 . 1 1 71 71 ASP N N 15 123.018 0.35 . 1 . . . . . 71 D N . 19838 1 261 . 1 1 72 72 LEU H H 1 8.700 0.02 . 1 . . . . . 72 L H . 19838 1 262 . 1 1 72 72 LEU CA C 13 58.073 0.35 . 1 . . . . . 72 L CA . 19838 1 263 . 1 1 72 72 LEU CB C 13 42.775 0.35 . 1 . . . . . 72 L CB . 19838 1 264 . 1 1 72 72 LEU N N 15 121.430 0.35 . 1 . . . . . 72 L N . 19838 1 265 . 1 1 73 73 THR H H 1 7.865 0.02 . 1 . . . . . 73 T H . 19838 1 266 . 1 1 73 73 THR CA C 13 67.246 0.35 . 1 . . . . . 73 T CA . 19838 1 267 . 1 1 73 73 THR CB C 13 68.717 0.35 . 1 . . . . . 73 T CB . 19838 1 268 . 1 1 73 73 THR N N 15 120.522 0.35 . 1 . . . . . 73 T N . 19838 1 269 . 1 1 74 74 GLN H H 1 7.766 0.02 . 1 . . . . . 74 Q H . 19838 1 270 . 1 1 74 74 GLN CA C 13 59.730 0.35 . 1 . . . . . 74 Q CA . 19838 1 271 . 1 1 74 74 GLN CB C 13 26.138 0.35 . 1 . . . . . 74 Q CB . 19838 1 272 . 1 1 74 74 GLN N N 15 126.041 0.35 . 1 . . . . . 74 Q N . 19838 1 273 . 1 1 75 75 ALA H H 1 9.047 0.02 . 1 . . . . . 75 A H . 19838 1 274 . 1 1 75 75 ALA CA C 13 55.158 0.35 . 1 . . . . . 75 A CA . 19838 1 275 . 1 1 75 75 ALA CB C 13 20.026 0.35 . 1 . . . . . 75 A CB . 19838 1 276 . 1 1 75 75 ALA N N 15 124.094 0.35 . 1 . . . . . 75 A N . 19838 1 277 . 1 1 76 76 TRP H H 1 8.981 0.02 . 1 . . . . . 76 W H . 19838 1 278 . 1 1 76 76 TRP CA C 13 59.339 0.35 . 1 . . . . . 76 W CA . 19838 1 279 . 1 1 76 76 TRP CB C 13 29.808 0.35 . 1 . . . . . 76 W CB . 19838 1 280 . 1 1 76 76 TRP N N 15 121.499 0.35 . 1 . . . . . 76 W N . 19838 1 281 . 1 1 77 77 ALA H H 1 7.642 0.02 . 1 . . . . . 77 A H . 19838 1 282 . 1 1 77 77 ALA CA C 13 55.565 0.35 . 1 . . . . . 77 A CA . 19838 1 283 . 1 1 77 77 ALA CB C 13 20.431 0.35 . 1 . . . . . 77 A CB . 19838 1 284 . 1 1 77 77 ALA N N 15 121.147 0.35 . 1 . . . . . 77 A N . 19838 1 285 . 1 1 78 78 VAL H H 1 8.015 0.02 . 1 . . . . . 78 V H . 19838 1 286 . 1 1 78 78 VAL CA C 13 67.471 0.35 . 1 . . . . . 78 V CA . 19838 1 287 . 1 1 78 78 VAL CB C 13 30.421 0.35 . 1 . . . . . 78 V CB . 19838 1 288 . 1 1 78 78 VAL N N 15 120.537 0.35 . 1 . . . . . 78 V N . 19838 1 289 . 1 1 79 79 ALA H H 1 8.573 0.02 . 1 . . . . . 79 A H . 19838 1 290 . 1 1 79 79 ALA CA C 13 55.238 0.35 . 1 . . . . . 79 A CA . 19838 1 291 . 1 1 79 79 ALA CB C 13 17.777 0.35 . 1 . . . . . 79 A CB . 19838 1 292 . 1 1 79 79 ALA N N 15 122.199 0.35 . 1 . . . . . 79 A N . 19838 1 293 . 1 1 80 80 MET H H 1 8.092 0.02 . 1 . . . . . 80 M H . 19838 1 294 . 1 1 80 80 MET CA C 13 58.797 0.35 . 1 . . . . . 80 M CA . 19838 1 295 . 1 1 80 80 MET CB C 13 34.694 0.35 . 1 . . . . . 80 M CB . 19838 1 296 . 1 1 80 80 MET N N 15 116.988 0.35 . 1 . . . . . 80 M N . 19838 1 297 . 1 1 81 81 ALA H H 1 8.579 0.02 . 1 . . . . . 81 A H . 19838 1 298 . 1 1 81 81 ALA CA C 13 55.127 0.35 . 1 . . . . . 81 A CA . 19838 1 299 . 1 1 81 81 ALA CB C 13 18.159 0.35 . 1 . . . . . 81 A CB . 19838 1 300 . 1 1 81 81 ALA N N 15 124.851 0.35 . 1 . . . . . 81 A N . 19838 1 301 . 1 1 82 82 LEU H H 1 8.267 0.02 . 1 . . . . . 82 L H . 19838 1 302 . 1 1 82 82 LEU CA C 13 54.944 0.35 . 1 . . . . . 82 L CA . 19838 1 303 . 1 1 82 82 LEU CB C 13 43.300 0.35 . 1 . . . . . 82 L CB . 19838 1 304 . 1 1 82 82 LEU N N 15 114.921 0.35 . 1 . . . . . 82 L N . 19838 1 305 . 1 1 83 83 GLY H H 1 7.640 0.02 . 1 . . . . . 83 G H . 19838 1 306 . 1 1 83 83 GLY CA C 13 47.417 0.35 . 1 . . . . . 83 G CA . 19838 1 307 . 1 1 83 83 GLY N N 15 112.051 0.35 . 1 . . . . . 83 G N . 19838 1 308 . 1 1 84 84 VAL H H 1 8.019 0.02 . 1 . . . . . 84 V H . 19838 1 309 . 1 1 84 84 VAL CA C 13 59.618 0.35 . 1 . . . . . 84 V CA . 19838 1 310 . 1 1 84 84 VAL CB C 13 31.811 0.35 . 1 . . . . . 84 V CB . 19838 1 311 . 1 1 84 84 VAL N N 15 109.966 0.35 . 1 . . . . . 84 V N . 19838 1 312 . 1 1 85 85 GLU H H 1 10.512 0.02 . 1 . . . . . 85 E H . 19838 1 313 . 1 1 85 85 GLU CA C 13 62.000 0.35 . 1 . . . . . 85 E CA . 19838 1 314 . 1 1 85 85 GLU CB C 13 29.528 0.35 . 1 . . . . . 85 E CB . 19838 1 315 . 1 1 85 85 GLU N N 15 127.415 0.35 . 1 . . . . . 85 E N . 19838 1 316 . 1 1 86 86 ASP H H 1 8.845 0.02 . 1 . . . . . 86 D H . 19838 1 317 . 1 1 86 86 ASP CA C 13 56.252 0.35 . 1 . . . . . 86 D CA . 19838 1 318 . 1 1 86 86 ASP CB C 13 39.852 0.35 . 1 . . . . . 86 D CB . 19838 1 319 . 1 1 86 86 ASP N N 15 117.340 0.35 . 1 . . . . . 86 D N . 19838 1 320 . 1 1 87 87 LYS H H 1 7.689 0.02 . 1 . . . . . 87 K H . 19838 1 321 . 1 1 87 87 LYS CA C 13 57.525 0.35 . 1 . . . . . 87 K CA . 19838 1 322 . 1 1 87 87 LYS CB C 13 34.412 0.35 . 1 . . . . . 87 K CB . 19838 1 323 . 1 1 87 87 LYS N N 15 118.319 0.35 . 1 . . . . . 87 K N . 19838 1 324 . 1 1 88 88 VAL H H 1 6.934 0.02 . 1 . . . . . 88 V H . 19838 1 325 . 1 1 88 88 VAL CA C 13 61.376 0.35 . 1 . . . . . 88 V CA . 19838 1 326 . 1 1 88 88 VAL CB C 13 32.912 0.35 . 1 . . . . . 88 V CB . 19838 1 327 . 1 1 88 88 VAL N N 15 105.280 0.35 . 1 . . . . . 88 V N . 19838 1 328 . 1 1 89 89 THR H H 1 7.606 0.02 . 1 . . . . . 89 T H . 19838 1 329 . 1 1 89 89 THR CA C 13 70.102 0.35 . 1 . . . . . 89 T CA . 19838 1 330 . 1 1 89 89 THR N N 15 121.403 0.35 . 1 . . . . . 89 T N . 19838 1 331 . 1 1 90 90 VAL H H 1 8.959 0.02 . 1 . . . . . 90 V H . 19838 1 332 . 1 1 90 90 VAL CA C 13 29.266 0.35 . 1 . . . . . 90 V CA . 19838 1 333 . 1 1 90 90 VAL CB C 13 69.641 0.35 . 1 . . . . . 90 V CB . 19838 1 334 . 1 1 90 90 VAL N N 15 121.231 0.35 . 1 . . . . . 90 V N . 19838 1 335 . 1 1 91 91 PRO CA C 13 66.091 0.35 . 1 . . . . . 91 P CA . 19838 1 336 . 1 1 91 91 PRO CB C 13 31.656 0.35 . 1 . . . . . 91 P CB . 19838 1 337 . 1 1 92 92 LEU H H 1 7.674 0.02 . 1 . . . . . 92 L H . 19838 1 338 . 1 1 92 92 LEU CA C 13 58.217 0.35 . 1 . . . . . 92 L CA . 19838 1 339 . 1 1 92 92 LEU CB C 13 40.247 0.35 . 1 . . . . . 92 L CB . 19838 1 340 . 1 1 92 92 LEU N N 15 120.756 0.35 . 1 . . . . . 92 L N . 19838 1 341 . 1 1 93 93 PHE H H 1 8.174 0.02 . 1 . . . . . 93 F H . 19838 1 342 . 1 1 93 93 PHE CA C 13 64.016 0.35 . 1 . . . . . 93 F CA . 19838 1 343 . 1 1 93 93 PHE CB C 13 39.926 0.35 . 1 . . . . . 93 F CB . 19838 1 344 . 1 1 93 93 PHE N N 15 120.837 0.35 . 1 . . . . . 93 F N . 19838 1 345 . 1 1 94 94 GLU H H 1 9.100 0.02 . 1 . . . . . 94 E H . 19838 1 346 . 1 1 94 94 GLU CA C 13 59.958 0.35 . 1 . . . . . 94 E CA . 19838 1 347 . 1 1 94 94 GLU CB C 13 29.942 0.35 . 1 . . . . . 94 E CB . 19838 1 348 . 1 1 94 94 GLU N N 15 117.496 0.35 . 1 . . . . . 94 E N . 19838 1 349 . 1 1 95 95 GLY H H 1 8.341 0.02 . 1 . . . . . 95 G H . 19838 1 350 . 1 1 95 95 GLY CA C 13 46.753 0.35 . 1 . . . . . 95 G CA . 19838 1 351 . 1 1 95 95 GLY N N 15 109.139 0.35 . 1 . . . . . 95 G N . 19838 1 352 . 1 1 96 96 VAL H H 1 7.830 0.02 . 1 . . . . . 96 V H . 19838 1 353 . 1 1 96 96 VAL CA C 13 66.311 0.35 . 1 . . . . . 96 V CA . 19838 1 354 . 1 1 96 96 VAL CB C 13 32.255 0.35 . 1 . . . . . 96 V CB . 19838 1 355 . 1 1 96 96 VAL N N 15 120.326 0.35 . 1 . . . . . 96 V N . 19838 1 356 . 1 1 97 97 GLN H H 1 8.193 0.02 . 1 . . . . . 97 Q H . 19838 1 357 . 1 1 97 97 GLN CA C 13 58.720 0.35 . 1 . . . . . 97 Q CA . 19838 1 358 . 1 1 97 97 GLN CB C 13 30.912 0.35 . 1 . . . . . 97 Q CB . 19838 1 359 . 1 1 97 97 GLN N N 15 114.036 0.35 . 1 . . . . . 97 Q N . 19838 1 360 . 1 1 98 98 LYS H H 1 8.220 0.02 . 1 . . . . . 98 K H . 19838 1 361 . 1 1 98 98 LYS CA C 13 57.937 0.35 . 1 . . . . . 98 K CA . 19838 1 362 . 1 1 98 98 LYS CB C 13 33.677 0.35 . 1 . . . . . 98 K CB . 19838 1 363 . 1 1 98 98 LYS N N 15 119.625 0.35 . 1 . . . . . 98 K N . 19838 1 364 . 1 1 99 99 THR H H 1 8.425 0.02 . 1 . . . . . 99 T H . 19838 1 365 . 1 1 99 99 THR CA C 13 62.375 0.35 . 1 . . . . . 99 T CA . 19838 1 366 . 1 1 99 99 THR CB C 13 68.977 0.35 . 1 . . . . . 99 T CB . 19838 1 367 . 1 1 99 99 THR N N 15 108.965 0.35 . 1 . . . . . 99 T N . 19838 1 368 . 1 1 100 100 GLN H H 1 6.605 0.02 . 1 . . . . . 100 Q H . 19838 1 369 . 1 1 100 100 GLN CA C 13 57.747 0.35 . 1 . . . . . 100 Q CA . 19838 1 370 . 1 1 100 100 GLN CB C 13 25.904 0.35 . 1 . . . . . 100 Q CB . 19838 1 371 . 1 1 100 100 GLN N N 15 115.740 0.35 . 1 . . . . . 100 Q N . 19838 1 372 . 1 1 101 101 THR H H 1 7.965 0.02 . 1 . . . . . 101 T H . 19838 1 373 . 1 1 101 101 THR CA C 13 61.229 0.35 . 1 . . . . . 101 T CA . 19838 1 374 . 1 1 101 101 THR CB C 13 69.049 0.35 . 1 . . . . . 101 T CB . 19838 1 375 . 1 1 101 101 THR N N 15 107.582 0.35 . 1 . . . . . 101 T N . 19838 1 376 . 1 1 102 102 ILE H H 1 6.974 0.02 . 1 . . . . . 102 I H . 19838 1 377 . 1 1 102 102 ILE CA C 13 61.011 0.35 . 1 . . . . . 102 I CA . 19838 1 378 . 1 1 102 102 ILE CB C 13 36.974 0.35 . 1 . . . . . 102 I CB . 19838 1 379 . 1 1 102 102 ILE N N 15 122.031 0.35 . 1 . . . . . 102 I N . 19838 1 380 . 1 1 103 103 ARG H H 1 9.394 0.02 . 1 . . . . . 103 R H . 19838 1 381 . 1 1 103 103 ARG CA C 13 55.631 0.35 . 1 . . . . . 103 R CA . 19838 1 382 . 1 1 103 103 ARG CB C 13 32.666 0.35 . 1 . . . . . 103 R CB . 19838 1 383 . 1 1 103 103 ARG N N 15 127.116 0.35 . 1 . . . . . 103 R N . 19838 1 384 . 1 1 104 104 SER H H 1 8.171 0.02 . 1 . . . . . 104 S H . 19838 1 385 . 1 1 104 104 SER CA C 13 57.019 0.35 . 1 . . . . . 104 S CA . 19838 1 386 . 1 1 104 104 SER CB C 13 67.186 0.35 . 1 . . . . . 104 S CB . 19838 1 387 . 1 1 104 104 SER N N 15 115.910 0.35 . 1 . . . . . 104 S N . 19838 1 388 . 1 1 105 105 ALA H H 1 9.110 0.02 . 1 . . . . . 105 A H . 19838 1 389 . 1 1 105 105 ALA CA C 13 55.444 0.35 . 1 . . . . . 105 A CA . 19838 1 390 . 1 1 105 105 ALA CB C 13 17.152 0.35 . 1 . . . . . 105 A CB . 19838 1 391 . 1 1 105 105 ALA N N 15 124.648 0.35 . 1 . . . . . 105 A N . 19838 1 392 . 1 1 106 106 SER CA C 13 61.582 0.35 . 1 . . . . . 106 S CA . 19838 1 393 . 1 1 106 106 SER CB C 13 62.557 0.35 . 1 . . . . . 106 S CB . 19838 1 394 . 1 1 107 107 ASP H H 1 7.291 0.02 . 1 . . . . . 107 D H . 19838 1 395 . 1 1 107 107 ASP CA C 13 57.208 0.35 . 1 . . . . . 107 D CA . 19838 1 396 . 1 1 107 107 ASP CB C 13 42.995 0.35 . 1 . . . . . 107 D CB . 19838 1 397 . 1 1 107 107 ASP N N 15 121.238 0.35 . 1 . . . . . 107 D N . 19838 1 398 . 1 1 108 108 ILE H H 1 7.179 0.02 . 1 . . . . . 108 I H . 19838 1 399 . 1 1 108 108 ILE CA C 13 65.854 0.35 . 1 . . . . . 108 I CA . 19838 1 400 . 1 1 108 108 ILE CB C 13 38.391 0.35 . 1 . . . . . 108 I CB . 19838 1 401 . 1 1 108 108 ILE N N 15 120.717 0.35 . 1 . . . . . 108 I N . 19838 1 402 . 1 1 109 109 ARG H H 1 7.011 0.02 . 1 . . . . . 109 R H . 19838 1 403 . 1 1 109 109 ARG CA C 13 59.464 0.35 . 1 . . . . . 109 R CA . 19838 1 404 . 1 1 109 109 ARG CB C 13 29.592 0.35 . 1 . . . . . 109 R CB . 19838 1 405 . 1 1 109 109 ARG N N 15 121.802 0.35 . 1 . . . . . 109 R N . 19838 1 406 . 1 1 110 110 ASP H H 1 7.499 0.02 . 1 . . . . . 110 D H . 19838 1 407 . 1 1 110 110 ASP CA C 13 57.794 0.35 . 1 . . . . . 110 D CA . 19838 1 408 . 1 1 110 110 ASP CB C 13 40.275 0.35 . 1 . . . . . 110 D CB . 19838 1 409 . 1 1 110 110 ASP N N 15 118.246 0.35 . 1 . . . . . 110 D N . 19838 1 410 . 1 1 111 111 VAL H H 1 7.296 0.02 . 1 . . . . . 111 V H . 19838 1 411 . 1 1 111 111 VAL CA C 13 66.786 0.35 . 1 . . . . . 111 V CA . 19838 1 412 . 1 1 111 111 VAL CB C 13 30.990 0.35 . 1 . . . . . 111 V CB . 19838 1 413 . 1 1 111 111 VAL N N 15 121.274 0.35 . 1 . . . . . 111 V N . 19838 1 414 . 1 1 112 112 PHE H H 1 7.517 0.02 . 1 . . . . . 112 F H . 19838 1 415 . 1 1 112 112 PHE CA C 13 62.234 0.35 . 1 . . . . . 112 F CA . 19838 1 416 . 1 1 112 112 PHE CB C 13 38.558 0.35 . 1 . . . . . 112 F CB . 19838 1 417 . 1 1 112 112 PHE N N 15 121.401 0.35 . 1 . . . . . 112 F N . 19838 1 418 . 1 1 113 113 ILE H H 1 8.210 0.02 . 1 . . . . . 113 I H . 19838 1 419 . 1 1 113 113 ILE CA C 13 63.823 0.35 . 1 . . . . . 113 I CA . 19838 1 420 . 1 1 113 113 ILE CB C 13 37.976 0.35 . 1 . . . . . 113 I CB . 19838 1 421 . 1 1 113 113 ILE N N 15 123.009 0.35 . 1 . . . . . 113 I N . 19838 1 422 . 1 1 114 114 ASN H H 1 8.394 0.02 . 1 . . . . . 114 N H . 19838 1 423 . 1 1 114 114 ASN CA C 13 55.856 0.35 . 1 . . . . . 114 N CA . 19838 1 424 . 1 1 114 114 ASN CB C 13 38.221 0.35 . 1 . . . . . 114 N CB . 19838 1 425 . 1 1 114 114 ASN N N 15 121.462 0.35 . 1 . . . . . 114 N N . 19838 1 426 . 1 1 115 115 ALA H H 1 7.462 0.02 . 1 . . . . . 115 A H . 19838 1 427 . 1 1 115 115 ALA CA C 13 52.150 0.35 . 1 . . . . . 115 A CA . 19838 1 428 . 1 1 115 115 ALA CB C 13 18.839 0.35 . 1 . . . . . 115 A CB . 19838 1 429 . 1 1 115 115 ALA N N 15 122.100 0.35 . 1 . . . . . 115 A N . 19838 1 430 . 1 1 116 116 GLY H H 1 7.701 0.02 . 1 . . . . . 116 G H . 19838 1 431 . 1 1 116 116 GLY CA C 13 45.369 0.35 . 1 . . . . . 116 G CA . 19838 1 432 . 1 1 116 116 GLY N N 15 106.580 0.35 . 1 . . . . . 116 G N . 19838 1 433 . 1 1 117 117 ILE H H 1 7.939 0.02 . 1 . . . . . 117 I H . 19838 1 434 . 1 1 117 117 ILE CA C 13 60.828 0.35 . 1 . . . . . 117 I CA . 19838 1 435 . 1 1 117 117 ILE CB C 13 37.653 0.35 . 1 . . . . . 117 I CB . 19838 1 436 . 1 1 117 117 ILE N N 15 126.035 0.35 . 1 . . . . . 117 I N . 19838 1 437 . 1 1 118 118 LYS H H 1 8.563 0.02 . 1 . . . . . 118 K H . 19838 1 438 . 1 1 118 118 LYS CA C 13 56.993 0.35 . 1 . . . . . 118 K CA . 19838 1 439 . 1 1 118 118 LYS CB C 13 32.796 0.35 . 1 . . . . . 118 K CB . 19838 1 440 . 1 1 118 118 LYS N N 15 126.811 0.35 . 1 . . . . . 118 K N . 19838 1 441 . 1 1 119 119 GLY H H 1 9.180 0.02 . 1 . . . . . 119 G H . 19838 1 442 . 1 1 119 119 GLY CA C 13 48.556 0.35 . 1 . . . . . 119 G CA . 19838 1 443 . 1 1 119 119 GLY N N 15 114.467 0.35 . 1 . . . . . 119 G N . 19838 1 444 . 1 1 120 120 GLU H H 1 9.240 0.02 . 1 . . . . . 120 E H . 19838 1 445 . 1 1 120 120 GLU CA C 13 59.950 0.35 . 1 . . . . . 120 E CA . 19838 1 446 . 1 1 120 120 GLU CB C 13 28.970 0.35 . 1 . . . . . 120 E CB . 19838 1 447 . 1 1 120 120 GLU N N 15 118.557 0.35 . 1 . . . . . 120 E N . 19838 1 448 . 1 1 121 121 GLU H H 1 6.977 0.02 . 1 . . . . . 121 E H . 19838 1 449 . 1 1 121 121 GLU CA C 13 58.708 0.35 . 1 . . . . . 121 E CA . 19838 1 450 . 1 1 121 121 GLU CB C 13 29.786 0.35 . 1 . . . . . 121 E CB . 19838 1 451 . 1 1 121 121 GLU N N 15 121.361 0.35 . 1 . . . . . 121 E N . 19838 1 452 . 1 1 122 122 TYR H H 1 8.248 0.02 . 1 . . . . . 122 Y H . 19838 1 453 . 1 1 122 122 TYR CA C 13 62.881 0.35 . 1 . . . . . 122 Y CA . 19838 1 454 . 1 1 122 122 TYR CB C 13 38.260 0.35 . 1 . . . . . 122 Y CB . 19838 1 455 . 1 1 122 122 TYR N N 15 123.784 0.35 . 1 . . . . . 122 Y N . 19838 1 456 . 1 1 123 123 ASP H H 1 8.673 0.02 . 1 . . . . . 123 D H . 19838 1 457 . 1 1 123 123 ASP CA C 13 57.455 0.35 . 1 . . . . . 123 D CA . 19838 1 458 . 1 1 123 123 ASP CB C 13 39.790 0.35 . 1 . . . . . 123 D CB . 19838 1 459 . 1 1 123 123 ASP N N 15 120.207 0.35 . 1 . . . . . 123 D N . 19838 1 460 . 1 1 124 124 ALA H H 1 7.479 0.02 . 1 . . . . . 124 A H . 19838 1 461 . 1 1 124 124 ALA CA C 13 54.698 0.35 . 1 . . . . . 124 A CA . 19838 1 462 . 1 1 124 124 ALA CB C 13 18.172 0.35 . 1 . . . . . 124 A CB . 19838 1 463 . 1 1 124 124 ALA N N 15 121.944 0.35 . 1 . . . . . 124 A N . 19838 1 464 . 1 1 125 125 ALA H H 1 7.698 0.02 . 1 . . . . . 125 A H . 19838 1 465 . 1 1 125 125 ALA CA C 13 55.053 0.35 . 1 . . . . . 125 A CA . 19838 1 466 . 1 1 125 125 ALA CB C 13 18.457 0.35 . 1 . . . . . 125 A CB . 19838 1 467 . 1 1 125 125 ALA N N 15 121.111 0.35 . 1 . . . . . 125 A N . 19838 1 468 . 1 1 126 126 TRP H H 1 9.112 0.02 . 1 . . . . . 126 W H . 19838 1 469 . 1 1 126 126 TRP CA C 13 61.581 0.35 . 1 . . . . . 126 W CA . 19838 1 470 . 1 1 126 126 TRP CB C 13 28.718 0.35 . 1 . . . . . 126 W CB . 19838 1 471 . 1 1 126 126 TRP N N 15 122.522 0.35 . 1 . . . . . 126 W N . 19838 1 472 . 1 1 127 127 ASN H H 1 6.857 0.02 . 1 . . . . . 127 N H . 19838 1 473 . 1 1 127 127 ASN CA C 13 53.397 0.35 . 1 . . . . . 127 N CA . 19838 1 474 . 1 1 127 127 ASN CB C 13 40.429 0.35 . 1 . . . . . 127 N CB . 19838 1 475 . 1 1 127 127 ASN N N 15 111.450 0.35 . 1 . . . . . 127 N N . 19838 1 476 . 1 1 128 128 SER H H 1 7.677 0.02 . 1 . . . . . 128 S H . 19838 1 477 . 1 1 128 128 SER CA C 13 59.120 0.35 . 1 . . . . . 128 S CA . 19838 1 478 . 1 1 128 128 SER CB C 13 65.824 0.35 . 1 . . . . . 128 S CB . 19838 1 479 . 1 1 128 128 SER N N 15 117.470 0.35 . 1 . . . . . 128 S N . 19838 1 480 . 1 1 129 129 PHE CA C 13 61.469 0.35 . 1 . . . . . 129 F CA . 19838 1 481 . 1 1 129 129 PHE CB C 13 38.578 0.35 . 1 . . . . . 129 F CB . 19838 1 482 . 1 1 130 130 VAL H H 1 8.217 0.02 . 1 . . . . . 130 V H . 19838 1 483 . 1 1 130 130 VAL CA C 13 66.061 0.35 . 1 . . . . . 130 V CA . 19838 1 484 . 1 1 130 130 VAL CB C 13 31.937 0.35 . 1 . . . . . 130 V CB . 19838 1 485 . 1 1 130 130 VAL N N 15 120.792 0.35 . 1 . . . . . 130 V N . 19838 1 486 . 1 1 131 131 VAL H H 1 7.081 0.02 . 1 . . . . . 131 V H . 19838 1 487 . 1 1 131 131 VAL CA C 13 67.323 0.35 . 1 . . . . . 131 V CA . 19838 1 488 . 1 1 131 131 VAL CB C 13 31.544 0.35 . 1 . . . . . 131 V CB . 19838 1 489 . 1 1 131 131 VAL N N 15 123.100 0.35 . 1 . . . . . 131 V N . 19838 1 490 . 1 1 132 132 LYS H H 1 7.669 0.02 . 1 . . . . . 132 K H . 19838 1 491 . 1 1 132 132 LYS CA C 13 60.126 0.35 . 1 . . . . . 132 K CA . 19838 1 492 . 1 1 132 132 LYS CB C 13 31.920 0.35 . 1 . . . . . 132 K CB . 19838 1 493 . 1 1 132 132 LYS N N 15 122.792 0.35 . 1 . . . . . 132 K N . 19838 1 494 . 1 1 133 133 SER H H 1 8.144 0.02 . 1 . . . . . 133 S H . 19838 1 495 . 1 1 133 133 SER CA C 13 61.454 0.35 . 1 . . . . . 133 S CA . 19838 1 496 . 1 1 133 133 SER CB C 13 62.571 0.35 . 1 . . . . . 133 S CB . 19838 1 497 . 1 1 133 133 SER N N 15 116.403 0.35 . 1 . . . . . 133 S N . 19838 1 498 . 1 1 134 134 LEU H H 1 8.051 0.02 . 1 . . . . . 134 L H . 19838 1 499 . 1 1 134 134 LEU CA C 13 57.853 0.35 . 1 . . . . . 134 L CA . 19838 1 500 . 1 1 134 134 LEU CB C 13 44.086 0.35 . 1 . . . . . 134 L CB . 19838 1 501 . 1 1 134 134 LEU N N 15 125.046 0.35 . 1 . . . . . 134 L N . 19838 1 502 . 1 1 135 135 VAL H H 1 8.534 0.02 . 1 . . . . . 135 V H . 19838 1 503 . 1 1 135 135 VAL CA C 13 69.194 0.35 . 1 . . . . . 135 V CA . 19838 1 504 . 1 1 135 135 VAL CB C 13 31.460 0.35 . 1 . . . . . 135 V CB . 19838 1 505 . 1 1 135 135 VAL N N 15 124.297 0.35 . 1 . . . . . 135 V N . 19838 1 506 . 1 1 136 136 ALA H H 1 7.339 0.02 . 1 . . . . . 136 A H . 19838 1 507 . 1 1 136 136 ALA CA C 13 55.359 0.35 . 1 . . . . . 136 A CA . 19838 1 508 . 1 1 136 136 ALA CB C 13 17.683 0.35 . 1 . . . . . 136 A CB . 19838 1 509 . 1 1 136 136 ALA N N 15 122.304 0.35 . 1 . . . . . 136 A N . 19838 1 510 . 1 1 137 137 GLN H H 1 8.428 0.02 . 1 . . . . . 137 Q H . 19838 1 511 . 1 1 137 137 GLN CA C 13 59.337 0.35 . 1 . . . . . 137 Q CA . 19838 1 512 . 1 1 137 137 GLN CB C 13 29.514 0.35 . 1 . . . . . 137 Q CB . 19838 1 513 . 1 1 137 137 GLN N N 15 119.548 0.35 . 1 . . . . . 137 Q N . 19838 1 514 . 1 1 138 138 GLN H H 1 7.731 0.02 . 1 . . . . . 138 Q H . 19838 1 515 . 1 1 138 138 GLN CA C 13 60.174 0.35 . 1 . . . . . 138 Q CA . 19838 1 516 . 1 1 138 138 GLN CB C 13 31.063 0.35 . 1 . . . . . 138 Q CB . 19838 1 517 . 1 1 138 138 GLN N N 15 120.363 0.35 . 1 . . . . . 138 Q N . 19838 1 518 . 1 1 139 139 GLU H H 1 8.036 0.02 . 1 . . . . . 139 E H . 19838 1 519 . 1 1 139 139 GLU CA C 13 60.147 0.35 . 1 . . . . . 139 E CA . 19838 1 520 . 1 1 139 139 GLU CB C 13 30.150 0.35 . 1 . . . . . 139 E CB . 19838 1 521 . 1 1 139 139 GLU N N 15 122.128 0.35 . 1 . . . . . 139 E N . 19838 1 522 . 1 1 140 140 LYS H H 1 8.501 0.02 . 1 . . . . . 140 K H . 19838 1 523 . 1 1 140 140 LYS CA C 13 59.110 0.35 . 1 . . . . . 140 K CA . 19838 1 524 . 1 1 140 140 LYS CB C 13 32.797 0.35 . 1 . . . . . 140 K CB . 19838 1 525 . 1 1 140 140 LYS N N 15 122.928 0.35 . 1 . . . . . 140 K N . 19838 1 526 . 1 1 141 141 ALA H H 1 7.954 0.02 . 1 . . . . . 141 A H . 19838 1 527 . 1 1 141 141 ALA CA C 13 55.395 0.35 . 1 . . . . . 141 A CA . 19838 1 528 . 1 1 141 141 ALA CB C 13 18.471 0.35 . 1 . . . . . 141 A CB . 19838 1 529 . 1 1 141 141 ALA N N 15 120.611 0.35 . 1 . . . . . 141 A N . 19838 1 530 . 1 1 142 142 ALA H H 1 7.148 0.02 . 1 . . . . . 142 A H . 19838 1 531 . 1 1 142 142 ALA CA C 13 54.671 0.35 . 1 . . . . . 142 A CA . 19838 1 532 . 1 1 142 142 ALA CB C 13 18.098 0.35 . 1 . . . . . 142 A CB . 19838 1 533 . 1 1 142 142 ALA N N 15 118.041 0.35 . 1 . . . . . 142 A N . 19838 1 534 . 1 1 143 143 ALA H H 1 7.523 0.02 . 1 . . . . . 143 A H . 19838 1 535 . 1 1 143 143 ALA CA C 13 54.924 0.35 . 1 . . . . . 143 A CA . 19838 1 536 . 1 1 143 143 ALA CB C 13 18.153 0.35 . 1 . . . . . 143 A CB . 19838 1 537 . 1 1 143 143 ALA N N 15 122.046 0.35 . 1 . . . . . 143 A N . 19838 1 538 . 1 1 144 144 ASP H H 1 8.956 0.02 . 1 . . . . . 144 D H . 19838 1 539 . 1 1 144 144 ASP CA C 13 57.714 0.35 . 1 . . . . . 144 D CA . 19838 1 540 . 1 1 144 144 ASP CB C 13 40.546 0.35 . 1 . . . . . 144 D CB . 19838 1 541 . 1 1 144 144 ASP N N 15 121.898 0.35 . 1 . . . . . 144 D N . 19838 1 542 . 1 1 145 145 VAL H H 1 6.954 0.02 . 1 . . . . . 145 V H . 19838 1 543 . 1 1 145 145 VAL CA C 13 60.454 0.35 . 1 . . . . . 145 V CA . 19838 1 544 . 1 1 145 145 VAL CB C 13 31.020 0.35 . 1 . . . . . 145 V CB . 19838 1 545 . 1 1 145 145 VAL N N 15 109.671 0.35 . 1 . . . . . 145 V N . 19838 1 546 . 1 1 146 146 GLN H H 1 7.605 0.02 . 1 . . . . . 146 Q H . 19838 1 547 . 1 1 146 146 GLN CA C 13 56.255 0.35 . 1 . . . . . 146 Q CA . 19838 1 548 . 1 1 146 146 GLN CB C 13 26.266 0.35 . 1 . . . . . 146 Q CB . 19838 1 549 . 1 1 146 146 GLN N N 15 119.545 0.35 . 1 . . . . . 146 Q N . 19838 1 550 . 1 1 147 147 LEU H H 1 7.463 0.02 . 1 . . . . . 147 L H . 19838 1 551 . 1 1 147 147 LEU CA C 13 56.565 0.35 . 1 . . . . . 147 L CA . 19838 1 552 . 1 1 147 147 LEU CB C 13 43.297 0.35 . 1 . . . . . 147 L CB . 19838 1 553 . 1 1 147 147 LEU N N 15 119.269 0.35 . 1 . . . . . 147 L N . 19838 1 554 . 1 1 148 148 ARG H H 1 9.044 0.02 . 1 . . . . . 148 R H . 19838 1 555 . 1 1 148 148 ARG CA C 13 55.272 0.35 . 1 . . . . . 148 R CA . 19838 1 556 . 1 1 148 148 ARG CB C 13 31.932 0.35 . 1 . . . . . 148 R CB . 19838 1 557 . 1 1 148 148 ARG N N 15 124.820 0.35 . 1 . . . . . 148 R N . 19838 1 558 . 1 1 149 149 GLY H H 1 7.043 0.02 . 1 . . . . . 149 G H . 19838 1 559 . 1 1 149 149 GLY CA C 13 45.399 0.35 . 1 . . . . . 149 G CA . 19838 1 560 . 1 1 149 149 GLY N N 15 107.077 0.35 . 1 . . . . . 149 G N . 19838 1 561 . 1 1 150 150 VAL H H 1 8.095 0.02 . 1 . . . . . 150 V H . 19838 1 562 . 1 1 150 150 VAL CA C 13 58.083 0.35 . 1 . . . . . 150 V CA . 19838 1 563 . 1 1 150 150 VAL CB C 13 35.030 0.35 . 1 . . . . . 150 V CB . 19838 1 564 . 1 1 150 150 VAL N N 15 111.003 0.35 . 1 . . . . . 150 V N . 19838 1 565 . 1 1 151 151 PRO CA C 13 62.850 0.35 . 1 . . . . . 151 P CA . 19838 1 566 . 1 1 151 151 PRO CB C 13 35.860 0.35 . 1 . . . . . 151 P CB . 19838 1 567 . 1 1 152 152 ALA H H 1 8.050 0.02 . 1 . . . . . 152 A H . 19838 1 568 . 1 1 152 152 ALA CA C 13 52.229 0.35 . 1 . . . . . 152 A CA . 19838 1 569 . 1 1 152 152 ALA CB C 13 25.446 0.35 . 1 . . . . . 152 A CB . 19838 1 570 . 1 1 152 152 ALA N N 15 123.627 0.35 . 1 . . . . . 152 A N . 19838 1 571 . 1 1 153 153 MET H H 1 8.432 0.02 . 1 . . . . . 153 M H . 19838 1 572 . 1 1 153 153 MET CA C 13 55.297 0.35 . 1 . . . . . 153 M CA . 19838 1 573 . 1 1 153 153 MET CB C 13 37.066 0.35 . 1 . . . . . 153 M CB . 19838 1 574 . 1 1 153 153 MET N N 15 122.550 0.35 . 1 . . . . . 153 M N . 19838 1 575 . 1 1 154 154 PHE H H 1 9.586 0.02 . 1 . . . . . 154 F H . 19838 1 576 . 1 1 154 154 PHE CA C 13 56.337 0.35 . 1 . . . . . 154 F CA . 19838 1 577 . 1 1 154 154 PHE CB C 13 43.987 0.35 . 1 . . . . . 154 F CB . 19838 1 578 . 1 1 154 154 PHE N N 15 125.359 0.35 . 1 . . . . . 154 F N . 19838 1 579 . 1 1 155 155 VAL H H 1 9.380 0.02 . 1 . . . . . 155 V H . 19838 1 580 . 1 1 155 155 VAL CA C 13 61.039 0.35 . 1 . . . . . 155 V CA . 19838 1 581 . 1 1 155 155 VAL CB C 13 35.006 0.35 . 1 . . . . . 155 V CB . 19838 1 582 . 1 1 155 155 VAL N N 15 123.821 0.35 . 1 . . . . . 155 V N . 19838 1 583 . 1 1 156 156 ASN H H 1 10.151 0.02 . 1 . . . . . 156 N H . 19838 1 584 . 1 1 156 156 ASN CA C 13 54.848 0.35 . 1 . . . . . 156 N CA . 19838 1 585 . 1 1 156 156 ASN CB C 13 37.662 0.35 . 1 . . . . . 156 N CB . 19838 1 586 . 1 1 156 156 ASN N N 15 128.158 0.35 . 1 . . . . . 156 N N . 19838 1 587 . 1 1 157 157 GLY H H 1 9.287 0.02 . 1 . . . . . 157 G H . 19838 1 588 . 1 1 157 157 GLY CA C 13 46.692 0.35 . 1 . . . . . 157 G CA . 19838 1 589 . 1 1 157 157 GLY N N 15 106.619 0.35 . 1 . . . . . 157 G N . 19838 1 590 . 1 1 158 158 LYS H H 1 7.789 0.02 . 1 . . . . . 158 K H . 19838 1 591 . 1 1 158 158 LYS CA C 13 57.532 0.35 . 1 . . . . . 158 K CA . 19838 1 592 . 1 1 158 158 LYS CB C 13 37.553 0.35 . 1 . . . . . 158 K CB . 19838 1 593 . 1 1 158 158 LYS N N 15 115.759 0.35 . 1 . . . . . 158 K N . 19838 1 594 . 1 1 159 159 TYR H H 1 7.803 0.02 . 1 . . . . . 159 Y H . 19838 1 595 . 1 1 159 159 TYR CA C 13 55.494 0.35 . 1 . . . . . 159 Y CA . 19838 1 596 . 1 1 159 159 TYR CB C 13 43.622 0.35 . 1 . . . . . 159 Y CB . 19838 1 597 . 1 1 159 159 TYR N N 15 118.382 0.35 . 1 . . . . . 159 Y N . 19838 1 598 . 1 1 160 160 GLN H H 1 9.441 0.02 . 1 . . . . . 160 Q H . 19838 1 599 . 1 1 160 160 GLN CA C 13 53.744 0.35 . 1 . . . . . 160 Q CA . 19838 1 600 . 1 1 160 160 GLN CB C 13 30.958 0.35 . 1 . . . . . 160 Q CB . 19838 1 601 . 1 1 160 160 GLN N N 15 125.772 0.35 . 1 . . . . . 160 Q N . 19838 1 602 . 1 1 161 161 LEU H H 1 8.204 0.02 . 1 . . . . . 161 L H . 19838 1 603 . 1 1 161 161 LEU CA C 13 54.903 0.35 . 1 . . . . . 161 L CA . 19838 1 604 . 1 1 161 161 LEU CB C 13 40.983 0.35 . 1 . . . . . 161 L CB . 19838 1 605 . 1 1 161 161 LEU N N 15 131.569 0.35 . 1 . . . . . 161 L N . 19838 1 606 . 1 1 162 162 ASN H H 1 8.261 0.02 . 1 . . . . . 162 N H . 19838 1 607 . 1 1 162 162 ASN CA C 13 50.136 0.35 . 1 . . . . . 162 N CA . 19838 1 608 . 1 1 162 162 ASN CB C 13 38.766 0.35 . 1 . . . . . 162 N CB . 19838 1 609 . 1 1 162 162 ASN N N 15 119.712 0.35 . 1 . . . . . 162 N N . 19838 1 610 . 1 1 163 163 PRO CA C 13 64.964 0.35 . 1 . . . . . 163 P CA . 19838 1 611 . 1 1 163 163 PRO CB C 13 32.383 0.35 . 1 . . . . . 163 P CB . 19838 1 612 . 1 1 164 164 GLN H H 1 7.901 0.02 . 1 . . . . . 164 Q H . 19838 1 613 . 1 1 164 164 GLN CA C 13 58.189 0.35 . 1 . . . . . 164 Q CA . 19838 1 614 . 1 1 164 164 GLN CB C 13 28.226 0.35 . 1 . . . . . 164 Q CB . 19838 1 615 . 1 1 164 164 GLN N N 15 116.057 0.35 . 1 . . . . . 164 Q N . 19838 1 616 . 1 1 165 165 GLY H H 1 7.854 0.02 . 1 . . . . . 165 G H . 19838 1 617 . 1 1 165 165 GLY CA C 13 44.949 0.35 . 1 . . . . . 165 G CA . 19838 1 618 . 1 1 165 165 GLY N N 15 108.214 0.35 . 1 . . . . . 165 G N . 19838 1 619 . 1 1 166 166 MET H H 1 7.254 0.02 . 1 . . . . . 166 M H . 19838 1 620 . 1 1 166 166 MET CA C 13 54.871 0.35 . 1 . . . . . 166 M CA . 19838 1 621 . 1 1 166 166 MET CB C 13 34.415 0.35 . 1 . . . . . 166 M CB . 19838 1 622 . 1 1 166 166 MET N N 15 120.413 0.35 . 1 . . . . . 166 M N . 19838 1 623 . 1 1 167 167 ASP H H 1 8.525 0.02 . 1 . . . . . 167 D H . 19838 1 624 . 1 1 167 167 ASP CA C 13 55.099 0.35 . 1 . . . . . 167 D CA . 19838 1 625 . 1 1 167 167 ASP CB C 13 40.760 0.35 . 1 . . . . . 167 D CB . 19838 1 626 . 1 1 167 167 ASP N N 15 122.083 0.35 . 1 . . . . . 167 D N . 19838 1 627 . 1 1 168 168 THR H H 1 7.720 0.02 . 1 . . . . . 168 T H . 19838 1 628 . 1 1 168 168 THR CA C 13 60.814 0.35 . 1 . . . . . 168 T CA . 19838 1 629 . 1 1 168 168 THR CB C 13 68.731 0.35 . 1 . . . . . 168 T CB . 19838 1 630 . 1 1 168 168 THR N N 15 113.377 0.35 . 1 . . . . . 168 T N . 19838 1 631 . 1 1 169 169 SER H H 1 8.580 0.02 . 1 . . . . . 169 S H . 19838 1 632 . 1 1 169 169 SER CA C 13 61.278 0.35 . 1 . . . . . 169 S CA . 19838 1 633 . 1 1 169 169 SER CB C 13 63.444 0.35 . 1 . . . . . 169 S CB . 19838 1 634 . 1 1 169 169 SER N N 15 119.532 0.35 . 1 . . . . . 169 S N . 19838 1 635 . 1 1 170 170 ASN H H 1 7.201 0.02 . 1 . . . . . 170 N H . 19838 1 636 . 1 1 170 170 ASN CA C 13 52.768 0.35 . 1 . . . . . 170 N CA . 19838 1 637 . 1 1 170 170 ASN CB C 13 40.889 0.35 . 1 . . . . . 170 N CB . 19838 1 638 . 1 1 170 170 ASN N N 15 118.641 0.35 . 1 . . . . . 170 N N . 19838 1 639 . 1 1 171 171 MET H H 1 9.008 0.02 . 1 . . . . . 171 M H . 19838 1 640 . 1 1 171 171 MET CA C 13 57.864 0.35 . 1 . . . . . 171 M CA . 19838 1 641 . 1 1 171 171 MET CB C 13 32.735 0.35 . 1 . . . . . 171 M CB . 19838 1 642 . 1 1 171 171 MET N N 15 124.087 0.35 . 1 . . . . . 171 M N . 19838 1 643 . 1 1 172 172 ASP H H 1 8.068 0.02 . 1 . . . . . 172 D H . 19838 1 644 . 1 1 172 172 ASP CA C 13 57.767 0.35 . 1 . . . . . 172 D CA . 19838 1 645 . 1 1 172 172 ASP CB C 13 40.389 0.35 . 1 . . . . . 172 D CB . 19838 1 646 . 1 1 172 172 ASP N N 15 120.944 0.35 . 1 . . . . . 172 D N . 19838 1 647 . 1 1 173 173 VAL H H 1 7.652 0.02 . 1 . . . . . 173 V H . 19838 1 648 . 1 1 173 173 VAL CA C 13 65.939 0.35 . 1 . . . . . 173 V CA . 19838 1 649 . 1 1 173 173 VAL CB C 13 32.261 0.35 . 1 . . . . . 173 V CB . 19838 1 650 . 1 1 173 173 VAL N N 15 122.534 0.35 . 1 . . . . . 173 V N . 19838 1 651 . 1 1 174 174 PHE H H 1 8.111 0.02 . 1 . . . . . 174 F H . 19838 1 652 . 1 1 174 174 PHE CA C 13 61.759 0.35 . 1 . . . . . 174 F CA . 19838 1 653 . 1 1 174 174 PHE CB C 13 39.532 0.35 . 1 . . . . . 174 F CB . 19838 1 654 . 1 1 174 174 PHE N N 15 122.681 0.35 . 1 . . . . . 174 F N . 19838 1 655 . 1 1 175 175 VAL H H 1 7.921 0.02 . 1 . . . . . 175 V H . 19838 1 656 . 1 1 175 175 VAL CA C 13 67.090 0.35 . 1 . . . . . 175 V CA . 19838 1 657 . 1 1 175 175 VAL CB C 13 31.906 0.35 . 1 . . . . . 175 V CB . 19838 1 658 . 1 1 175 175 VAL N N 15 117.810 0.35 . 1 . . . . . 175 V N . 19838 1 659 . 1 1 176 176 GLN H H 1 7.236 0.02 . 1 . . . . . 176 Q H . 19838 1 660 . 1 1 176 176 GLN CA C 13 58.683 0.35 . 1 . . . . . 176 Q CA . 19838 1 661 . 1 1 176 176 GLN CB C 13 28.227 0.35 . 1 . . . . . 176 Q CB . 19838 1 662 . 1 1 176 176 GLN N N 15 118.002 0.35 . 1 . . . . . 176 Q N . 19838 1 663 . 1 1 177 177 GLN H H 1 8.632 0.02 . 1 . . . . . 177 Q H . 19838 1 664 . 1 1 177 177 GLN CA C 13 59.529 0.35 . 1 . . . . . 177 Q CA . 19838 1 665 . 1 1 177 177 GLN CB C 13 28.502 0.35 . 1 . . . . . 177 Q CB . 19838 1 666 . 1 1 177 177 GLN N N 15 120.553 0.35 . 1 . . . . . 177 Q N . 19838 1 667 . 1 1 178 178 TYR H H 1 8.827 0.02 . 1 . . . . . 178 Y H . 19838 1 668 . 1 1 178 178 TYR CA C 13 62.068 0.35 . 1 . . . . . 178 Y CA . 19838 1 669 . 1 1 178 178 TYR CB C 13 38.441 0.35 . 1 . . . . . 178 Y CB . 19838 1 670 . 1 1 178 178 TYR N N 15 127.217 0.35 . 1 . . . . . 178 Y N . 19838 1 671 . 1 1 179 179 ALA H H 1 8.093 0.02 . 1 . . . . . 179 A H . 19838 1 672 . 1 1 179 179 ALA CA C 13 55.927 0.35 . 1 . . . . . 179 A CA . 19838 1 673 . 1 1 179 179 ALA CB C 13 18.409 0.35 . 1 . . . . . 179 A CB . 19838 1 674 . 1 1 179 179 ALA N N 15 120.783 0.35 . 1 . . . . . 179 A N . 19838 1 675 . 1 1 180 180 ASP H H 1 8.737 0.02 . 1 . . . . . 180 D H . 19838 1 676 . 1 1 180 180 ASP CA C 13 57.740 0.35 . 1 . . . . . 180 D CA . 19838 1 677 . 1 1 180 180 ASP CB C 13 40.254 0.35 . 1 . . . . . 180 D CB . 19838 1 678 . 1 1 180 180 ASP N N 15 119.658 0.35 . 1 . . . . . 180 D N . 19838 1 679 . 1 1 181 181 THR H H 1 8.161 0.02 . 1 . . . . . 181 T H . 19838 1 680 . 1 1 181 181 THR CA C 13 67.545 0.35 . 1 . . . . . 181 T CA . 19838 1 681 . 1 1 181 181 THR CB C 13 67.439 0.35 . 1 . . . . . 181 T CB . 19838 1 682 . 1 1 181 181 THR N N 15 121.025 0.35 . 1 . . . . . 181 T N . 19838 1 683 . 1 1 182 182 VAL H H 1 7.658 0.02 . 1 . . . . . 182 V H . 19838 1 684 . 1 1 182 182 VAL CA C 13 67.938 0.35 . 1 . . . . . 182 V CA . 19838 1 685 . 1 1 182 182 VAL CB C 13 30.780 0.35 . 1 . . . . . 182 V CB . 19838 1 686 . 1 1 182 182 VAL N N 15 122.456 0.35 . 1 . . . . . 182 V N . 19838 1 687 . 1 1 183 183 LYS H H 1 7.719 0.02 . 1 . . . . . 183 K H . 19838 1 688 . 1 1 183 183 LYS CA C 13 60.612 0.35 . 1 . . . . . 183 K CA . 19838 1 689 . 1 1 183 183 LYS CB C 13 32.336 0.35 . 1 . . . . . 183 K CB . 19838 1 690 . 1 1 183 183 LYS N N 15 121.619 0.35 . 1 . . . . . 183 K N . 19838 1 691 . 1 1 184 184 TYR H H 1 7.876 0.02 . 1 . . . . . 184 Y H . 19838 1 692 . 1 1 184 184 TYR CA C 13 60.811 0.35 . 1 . . . . . 184 Y CA . 19838 1 693 . 1 1 184 184 TYR CB C 13 38.201 0.35 . 1 . . . . . 184 Y CB . 19838 1 694 . 1 1 184 184 TYR N N 15 121.088 0.35 . 1 . . . . . 184 Y N . 19838 1 695 . 1 1 185 185 LEU H H 1 8.011 0.02 . 1 . . . . . 185 L H . 19838 1 696 . 1 1 185 185 LEU CA C 13 56.701 0.35 . 1 . . . . . 185 L CA . 19838 1 697 . 1 1 185 185 LEU CB C 13 42.360 0.35 . 1 . . . . . 185 L CB . 19838 1 698 . 1 1 185 185 LEU N N 15 118.858 0.35 . 1 . . . . . 185 L N . 19838 1 699 . 1 1 186 186 SER H H 1 8.343 0.02 . 1 . . . . . 186 S H . 19838 1 700 . 1 1 186 186 SER CA C 13 61.985 0.35 . 1 . . . . . 186 S CA . 19838 1 701 . 1 1 186 186 SER CB C 13 63.022 0.35 . 1 . . . . . 186 S CB . 19838 1 702 . 1 1 186 186 SER N N 15 116.025 0.35 . 1 . . . . . 186 S N . 19838 1 703 . 1 1 187 187 GLU H H 1 6.926 0.02 . 1 . . . . . 187 E H . 19838 1 704 . 1 1 187 187 GLU CA C 13 56.375 0.35 . 1 . . . . . 187 E CA . 19838 1 705 . 1 1 187 187 GLU CB C 13 30.574 0.35 . 1 . . . . . 187 E CB . 19838 1 706 . 1 1 187 187 GLU N N 15 120.290 0.35 . 1 . . . . . 187 E N . 19838 1 707 . 1 1 188 188 LYS H H 1 7.086 0.02 . 1 . . . . . 188 K H . 19838 1 708 . 1 1 188 188 LYS CA C 13 57.049 0.35 . 1 . . . . . 188 K CA . 19838 1 709 . 1 1 188 188 LYS CB C 13 32.680 0.35 . 1 . . . . . 188 K CB . 19838 1 710 . 1 1 188 188 LYS N N 15 123.865 0.35 . 1 . . . . . 188 K N . 19838 1 711 . 1 1 189 189 LYS H H 1 7.820 0.02 . 1 . . . . . 189 K H . 19838 1 712 . 1 1 189 189 LYS CA C 13 57.883 0.35 . 1 . . . . . 189 K CA . 19838 1 713 . 1 1 189 189 LYS CB C 13 33.441 0.35 . 1 . . . . . 189 K CB . 19838 1 714 . 1 1 189 189 LYS N N 15 129.982 0.35 . 1 . . . . . 189 K N . 19838 1 stop_ save_