data_26598 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26598 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for the N-terminal active domain of the gyrase B subunit of Pseudomonas aeruginosa with an inhibitor ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-07-05 _Entry.Accession_date 2015-07-05 _Entry.Last_release_date 2016-07-15 _Entry.Original_release_date 2016-07-15 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Yan Li . . . . 26598 2 'Ying Lei' Wong . . . . 26598 3 'Michelle Yueqi' Lee . . . . 26598 4 'Hui Qi' Ng . . . . 26598 5 CongBao Kang . . . . 26598 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26598 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 636 26598 '15N chemical shifts' 218 26598 '1H chemical shifts' 218 26598 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 . . 2016-07-15 . original BMRB . 26598 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 26597 'DNA gyrase B' 26598 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26598 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26272827 _Citation.Full_citation . _Citation.Title ; NMR structural characterization of the N-terminal active domain of the gyrase B subunit from Pseudomonas aeruginosa and its complex with an inhibitor ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS Lett.' _Citation.Journal_name_full . _Citation.Journal_volume 589 _Citation.Journal_issue 19 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 2683 _Citation.Page_last 2689 _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 Yan Li . . . . 26598 1 2 'Yun Xuan' Wong . . . . 26598 1 3 'Zhi Ying' Poh . . . . 26598 1 4 'Ying Lei' Wong . . . . 26598 1 5 'Michelle Yueqi' Lee . . . . 26598 1 6 'Hui Qi' Ng . . . . 26598 1 7 Boping Liu . . . . 26598 1 8 Alvin Hung . . . . 26598 1 9 Joseph Cherian . . . . 26598 1 10 Jeffrey Hill . . . . 26598 1 11 'Thomas H' Keller . . . . 26598 1 12 CongBao Kang . . . . 26598 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID NMR 26598 1 'drug discovery' 26598 1 'gyrase B' 26598 1 'structure-based drug design' 26598 1 topoisomerase 26598 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26598 _Assembly.ID 1 _Assembly.Name 'DNA gyrase B subunit' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 . _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 'Pseudomonas aeruginosa DNA gyrase B' 1 $Pseudomonas_aeruginosa_DNA_gyrase_B A . yes native no no . . . 26598 1 2 'bis-pyridylurea inhibitor' 2 $entity_1YM A . no native no no . . . 26598 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Pseudomonas_aeruginosa_DNA_gyrase_B _Entity.Sf_category entity _Entity.Sf_framecode Pseudomonas_aeruginosa_DNA_gyrase_B _Entity.Entry_ID 26598 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Pseudomonas_aeruginosa_DNA_gyrase_B _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 ; MSENNTYDSSSIKVLKGLDA VRKRPGMYIGDTDDGTGLHH MVFEVVDNSIDEALAGYCSE ISITIHTDESITVRDNGRGI PVDIHKEEGVSAAEVIMTVL HAGGKFDVNTYKVSGGLHGV GVSVVNALSHELRLTIRRHN KVWEQVYHHGVPQFPLREVG ETDGSGTEVHFKPSPETFSN IHFSWDILAKRIRELSFLNS GVGILLRDERTGKEELFKYE GGLEHHHHH ; _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 229 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _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 1 MET . 26598 1 2 2 SER . 26598 1 3 3 GLU . 26598 1 4 4 ASN . 26598 1 5 5 ASN . 26598 1 6 6 THR . 26598 1 7 7 TYR . 26598 1 8 8 ASP . 26598 1 9 9 SER . 26598 1 10 10 SER . 26598 1 11 11 SER . 26598 1 12 12 ILE . 26598 1 13 13 LYS . 26598 1 14 14 VAL . 26598 1 15 15 LEU . 26598 1 16 16 LYS . 26598 1 17 17 GLY . 26598 1 18 18 LEU . 26598 1 19 19 ASP . 26598 1 20 20 ALA . 26598 1 21 21 VAL . 26598 1 22 22 ARG . 26598 1 23 23 LYS . 26598 1 24 24 ARG . 26598 1 25 25 PRO . 26598 1 26 26 GLY . 26598 1 27 27 MET . 26598 1 28 28 TYR . 26598 1 29 29 ILE . 26598 1 30 30 GLY . 26598 1 31 31 ASP . 26598 1 32 32 THR . 26598 1 33 33 ASP . 26598 1 34 34 ASP . 26598 1 35 35 GLY . 26598 1 36 36 THR . 26598 1 37 37 GLY . 26598 1 38 38 LEU . 26598 1 39 39 HIS . 26598 1 40 40 HIS . 26598 1 41 41 MET . 26598 1 42 42 VAL . 26598 1 43 43 PHE . 26598 1 44 44 GLU . 26598 1 45 45 VAL . 26598 1 46 46 VAL . 26598 1 47 47 ASP . 26598 1 48 48 ASN . 26598 1 49 49 SER . 26598 1 50 50 ILE . 26598 1 51 51 ASP . 26598 1 52 52 GLU . 26598 1 53 53 ALA . 26598 1 54 54 LEU . 26598 1 55 55 ALA . 26598 1 56 56 GLY . 26598 1 57 57 TYR . 26598 1 58 58 CYS . 26598 1 59 59 SER . 26598 1 60 60 GLU . 26598 1 61 61 ILE . 26598 1 62 62 SER . 26598 1 63 63 ILE . 26598 1 64 64 THR . 26598 1 65 65 ILE . 26598 1 66 66 HIS . 26598 1 67 67 THR . 26598 1 68 68 ASP . 26598 1 69 69 GLU . 26598 1 70 70 SER . 26598 1 71 71 ILE . 26598 1 72 72 THR . 26598 1 73 73 VAL . 26598 1 74 74 ARG . 26598 1 75 75 ASP . 26598 1 76 76 ASN . 26598 1 77 77 GLY . 26598 1 78 78 ARG . 26598 1 79 79 GLY . 26598 1 80 80 ILE . 26598 1 81 81 PRO . 26598 1 82 82 VAL . 26598 1 83 83 ASP . 26598 1 84 84 ILE . 26598 1 85 85 HIS . 26598 1 86 86 LYS . 26598 1 87 87 GLU . 26598 1 88 88 GLU . 26598 1 89 89 GLY . 26598 1 90 90 VAL . 26598 1 91 91 SER . 26598 1 92 92 ALA . 26598 1 93 93 ALA . 26598 1 94 94 GLU . 26598 1 95 95 VAL . 26598 1 96 96 ILE . 26598 1 97 97 MET . 26598 1 98 98 THR . 26598 1 99 99 VAL . 26598 1 100 100 LEU . 26598 1 101 101 HIS . 26598 1 102 102 ALA . 26598 1 103 103 GLY . 26598 1 104 104 GLY . 26598 1 105 105 LYS . 26598 1 106 106 PHE . 26598 1 107 107 ASP . 26598 1 108 108 VAL . 26598 1 109 109 ASN . 26598 1 110 110 THR . 26598 1 111 111 TYR . 26598 1 112 112 LYS . 26598 1 113 113 VAL . 26598 1 114 114 SER . 26598 1 115 115 GLY . 26598 1 116 116 GLY . 26598 1 117 117 LEU . 26598 1 118 118 HIS . 26598 1 119 119 GLY . 26598 1 120 120 VAL . 26598 1 121 121 GLY . 26598 1 122 122 VAL . 26598 1 123 123 SER . 26598 1 124 124 VAL . 26598 1 125 125 VAL . 26598 1 126 126 ASN . 26598 1 127 127 ALA . 26598 1 128 128 LEU . 26598 1 129 129 SER . 26598 1 130 130 HIS . 26598 1 131 131 GLU . 26598 1 132 132 LEU . 26598 1 133 133 ARG . 26598 1 134 134 LEU . 26598 1 135 135 THR . 26598 1 136 136 ILE . 26598 1 137 137 ARG . 26598 1 138 138 ARG . 26598 1 139 139 HIS . 26598 1 140 140 ASN . 26598 1 141 141 LYS . 26598 1 142 142 VAL . 26598 1 143 143 TRP . 26598 1 144 144 GLU . 26598 1 145 145 GLN . 26598 1 146 146 VAL . 26598 1 147 147 TYR . 26598 1 148 148 HIS . 26598 1 149 149 HIS . 26598 1 150 150 GLY . 26598 1 151 151 VAL . 26598 1 152 152 PRO . 26598 1 153 153 GLN . 26598 1 154 154 PHE . 26598 1 155 155 PRO . 26598 1 156 156 LEU . 26598 1 157 157 ARG . 26598 1 158 158 GLU . 26598 1 159 159 VAL . 26598 1 160 160 GLY . 26598 1 161 161 GLU . 26598 1 162 162 THR . 26598 1 163 163 ASP . 26598 1 164 164 GLY . 26598 1 165 165 SER . 26598 1 166 166 GLY . 26598 1 167 167 THR . 26598 1 168 168 GLU . 26598 1 169 169 VAL . 26598 1 170 170 HIS . 26598 1 171 171 PHE . 26598 1 172 172 LYS . 26598 1 173 173 PRO . 26598 1 174 174 SER . 26598 1 175 175 PRO . 26598 1 176 176 GLU . 26598 1 177 177 THR . 26598 1 178 178 PHE . 26598 1 179 179 SER . 26598 1 180 180 ASN . 26598 1 181 181 ILE . 26598 1 182 182 HIS . 26598 1 183 183 PHE . 26598 1 184 184 SER . 26598 1 185 185 TRP . 26598 1 186 186 ASP . 26598 1 187 187 ILE . 26598 1 188 188 LEU . 26598 1 189 189 ALA . 26598 1 190 190 LYS . 26598 1 191 191 ARG . 26598 1 192 192 ILE . 26598 1 193 193 ARG . 26598 1 194 194 GLU . 26598 1 195 195 LEU . 26598 1 196 196 SER . 26598 1 197 197 PHE . 26598 1 198 198 LEU . 26598 1 199 199 ASN . 26598 1 200 200 SER . 26598 1 201 201 GLY . 26598 1 202 202 VAL . 26598 1 203 203 GLY . 26598 1 204 204 ILE . 26598 1 205 205 LEU . 26598 1 206 206 LEU . 26598 1 207 207 ARG . 26598 1 208 208 ASP . 26598 1 209 209 GLU . 26598 1 210 210 ARG . 26598 1 211 211 THR . 26598 1 212 212 GLY . 26598 1 213 213 LYS . 26598 1 214 214 GLU . 26598 1 215 215 GLU . 26598 1 216 216 LEU . 26598 1 217 217 PHE . 26598 1 218 218 LYS . 26598 1 219 219 TYR . 26598 1 220 220 GLU . 26598 1 221 221 GLY . 26598 1 222 222 GLY . 26598 1 223 223 LEU . 26598 1 224 224 GLU . 26598 1 225 225 HIS . 26598 1 226 226 HIS . 26598 1 227 227 HIS . 26598 1 228 228 HIS . 26598 1 229 229 HIS . 26598 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 . MET 1 1 26598 1 . SER 2 2 26598 1 . GLU 3 3 26598 1 . ASN 4 4 26598 1 . ASN 5 5 26598 1 . THR 6 6 26598 1 . TYR 7 7 26598 1 . ASP 8 8 26598 1 . SER 9 9 26598 1 . SER 10 10 26598 1 . SER 11 11 26598 1 . ILE 12 12 26598 1 . LYS 13 13 26598 1 . VAL 14 14 26598 1 . LEU 15 15 26598 1 . LYS 16 16 26598 1 . GLY 17 17 26598 1 . LEU 18 18 26598 1 . ASP 19 19 26598 1 . ALA 20 20 26598 1 . VAL 21 21 26598 1 . ARG 22 22 26598 1 . LYS 23 23 26598 1 . ARG 24 24 26598 1 . PRO 25 25 26598 1 . GLY 26 26 26598 1 . MET 27 27 26598 1 . TYR 28 28 26598 1 . ILE 29 29 26598 1 . GLY 30 30 26598 1 . ASP 31 31 26598 1 . THR 32 32 26598 1 . ASP 33 33 26598 1 . ASP 34 34 26598 1 . GLY 35 35 26598 1 . THR 36 36 26598 1 . GLY 37 37 26598 1 . LEU 38 38 26598 1 . HIS 39 39 26598 1 . HIS 40 40 26598 1 . MET 41 41 26598 1 . VAL 42 42 26598 1 . PHE 43 43 26598 1 . GLU 44 44 26598 1 . VAL 45 45 26598 1 . VAL 46 46 26598 1 . ASP 47 47 26598 1 . ASN 48 48 26598 1 . SER 49 49 26598 1 . ILE 50 50 26598 1 . ASP 51 51 26598 1 . GLU 52 52 26598 1 . ALA 53 53 26598 1 . LEU 54 54 26598 1 . ALA 55 55 26598 1 . GLY 56 56 26598 1 . TYR 57 57 26598 1 . CYS 58 58 26598 1 . SER 59 59 26598 1 . GLU 60 60 26598 1 . ILE 61 61 26598 1 . SER 62 62 26598 1 . ILE 63 63 26598 1 . THR 64 64 26598 1 . ILE 65 65 26598 1 . HIS 66 66 26598 1 . THR 67 67 26598 1 . ASP 68 68 26598 1 . GLU 69 69 26598 1 . SER 70 70 26598 1 . ILE 71 71 26598 1 . THR 72 72 26598 1 . VAL 73 73 26598 1 . ARG 74 74 26598 1 . ASP 75 75 26598 1 . ASN 76 76 26598 1 . GLY 77 77 26598 1 . ARG 78 78 26598 1 . GLY 79 79 26598 1 . ILE 80 80 26598 1 . PRO 81 81 26598 1 . VAL 82 82 26598 1 . ASP 83 83 26598 1 . ILE 84 84 26598 1 . HIS 85 85 26598 1 . LYS 86 86 26598 1 . GLU 87 87 26598 1 . GLU 88 88 26598 1 . GLY 89 89 26598 1 . VAL 90 90 26598 1 . SER 91 91 26598 1 . ALA 92 92 26598 1 . ALA 93 93 26598 1 . GLU 94 94 26598 1 . VAL 95 95 26598 1 . ILE 96 96 26598 1 . MET 97 97 26598 1 . THR 98 98 26598 1 . VAL 99 99 26598 1 . LEU 100 100 26598 1 . HIS 101 101 26598 1 . ALA 102 102 26598 1 . GLY 103 103 26598 1 . GLY 104 104 26598 1 . LYS 105 105 26598 1 . PHE 106 106 26598 1 . ASP 107 107 26598 1 . VAL 108 108 26598 1 . ASN 109 109 26598 1 . THR 110 110 26598 1 . TYR 111 111 26598 1 . LYS 112 112 26598 1 . VAL 113 113 26598 1 . SER 114 114 26598 1 . GLY 115 115 26598 1 . GLY 116 116 26598 1 . LEU 117 117 26598 1 . HIS 118 118 26598 1 . GLY 119 119 26598 1 . VAL 120 120 26598 1 . GLY 121 121 26598 1 . VAL 122 122 26598 1 . SER 123 123 26598 1 . VAL 124 124 26598 1 . VAL 125 125 26598 1 . ASN 126 126 26598 1 . ALA 127 127 26598 1 . LEU 128 128 26598 1 . SER 129 129 26598 1 . HIS 130 130 26598 1 . GLU 131 131 26598 1 . LEU 132 132 26598 1 . ARG 133 133 26598 1 . LEU 134 134 26598 1 . THR 135 135 26598 1 . ILE 136 136 26598 1 . ARG 137 137 26598 1 . ARG 138 138 26598 1 . HIS 139 139 26598 1 . ASN 140 140 26598 1 . LYS 141 141 26598 1 . VAL 142 142 26598 1 . TRP 143 143 26598 1 . GLU 144 144 26598 1 . GLN 145 145 26598 1 . VAL 146 146 26598 1 . TYR 147 147 26598 1 . HIS 148 148 26598 1 . HIS 149 149 26598 1 . GLY 150 150 26598 1 . VAL 151 151 26598 1 . PRO 152 152 26598 1 . GLN 153 153 26598 1 . PHE 154 154 26598 1 . PRO 155 155 26598 1 . LEU 156 156 26598 1 . ARG 157 157 26598 1 . GLU 158 158 26598 1 . VAL 159 159 26598 1 . GLY 160 160 26598 1 . GLU 161 161 26598 1 . THR 162 162 26598 1 . ASP 163 163 26598 1 . GLY 164 164 26598 1 . SER 165 165 26598 1 . GLY 166 166 26598 1 . THR 167 167 26598 1 . GLU 168 168 26598 1 . VAL 169 169 26598 1 . HIS 170 170 26598 1 . PHE 171 171 26598 1 . LYS 172 172 26598 1 . PRO 173 173 26598 1 . SER 174 174 26598 1 . PRO 175 175 26598 1 . GLU 176 176 26598 1 . THR 177 177 26598 1 . PHE 178 178 26598 1 . SER 179 179 26598 1 . ASN 180 180 26598 1 . ILE 181 181 26598 1 . HIS 182 182 26598 1 . PHE 183 183 26598 1 . SER 184 184 26598 1 . TRP 185 185 26598 1 . ASP 186 186 26598 1 . ILE 187 187 26598 1 . LEU 188 188 26598 1 . ALA 189 189 26598 1 . LYS 190 190 26598 1 . ARG 191 191 26598 1 . ILE 192 192 26598 1 . ARG 193 193 26598 1 . GLU 194 194 26598 1 . LEU 195 195 26598 1 . SER 196 196 26598 1 . PHE 197 197 26598 1 . LEU 198 198 26598 1 . ASN 199 199 26598 1 . SER 200 200 26598 1 . GLY 201 201 26598 1 . VAL 202 202 26598 1 . GLY 203 203 26598 1 . ILE 204 204 26598 1 . LEU 205 205 26598 1 . LEU 206 206 26598 1 . ARG 207 207 26598 1 . ASP 208 208 26598 1 . GLU 209 209 26598 1 . ARG 210 210 26598 1 . THR 211 211 26598 1 . GLY 212 212 26598 1 . LYS 213 213 26598 1 . GLU 214 214 26598 1 . GLU 215 215 26598 1 . LEU 216 216 26598 1 . PHE 217 217 26598 1 . LYS 218 218 26598 1 . TYR 219 219 26598 1 . GLU 220 220 26598 1 . GLY 221 221 26598 1 . GLY 222 222 26598 1 . LEU 223 223 26598 1 . GLU 224 224 26598 1 . HIS 225 225 26598 1 . HIS 226 226 26598 1 . HIS 227 227 26598 1 . HIS 228 228 26598 1 . HIS 229 229 26598 1 stop_ save_ save_entity_1YM _Entity.Sf_category entity _Entity.Sf_framecode entity_1YM _Entity.Entry_ID 26598 _Entity.ID 2 _Entity.BMRB_code 1YM _Entity.Name "6'-[(ethylcarbamoyl)amino]-4'-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,3'-bipyridine-5-carboxylic acid" _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID 1YM _Entity.Nonpolymer_comp_label $chem_comp_1YM _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 437.396 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID "6'-[(ethylcarbamoyl)amino]-4'-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,3'-bipyridine-5-carboxylic acid" BMRB 26598 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID "6'-[(ethylcarbamoyl)amino]-4'-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,3'-bipyridine-5-carboxylic acid" BMRB 26598 2 1YM 'Three letter code' 26598 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 1YM $chem_comp_1YM 26598 2 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 26598 _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 $Pseudomonas_aeruginosa_DNA_gyrase_B . 287 organism . 'Pseudomonas aeruginosa' g-proteobacteria . . Bacteria . Pseudomonas aeruginosa . . . . . . . . . . . . . 26598 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 26598 _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 $Pseudomonas_aeruginosa_DNA_gyrase_B . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21DE3 . . . . . pET29b . . . 26598 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1YM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1YM _Chem_comp.Entry_ID 26598 _Chem_comp.ID 1YM _Chem_comp.Provenance PDB _Chem_comp.Name "6'-[(ethylcarbamoyl)amino]-4'-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,3'-bipyridine-5-carboxylic acid" _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code 1YM _Chem_comp.PDB_code 1YM _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2013-11-08 _Chem_comp.Modified_date 2013-11-08 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 1YM _Chem_comp.Number_atoms_all 44 _Chem_comp.Number_atoms_nh 30 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C18H14F3N5O3S/c1-2-23-17(29)26-14-4-11(15-25-13(8-30-15)18(19,20)21)12(7-24-14)9-3-10(16(27)28)6-22-5-9/h3-8H,2H2,1H3,(H,27,28)(H2,23,24,26,29) ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _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 . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C18 H14 F3 N5 O3 S' _Chem_comp.Formula_weight 437.396 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 4LP0 _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 CCNC(=O)Nc1cc(c(cn1)c2cc(cnc2)C(=O)O)c3nc(cs3)C(F)(F)F SMILES 'OpenEye OEToolkits' 1.7.6 26598 1YM CCNC(=O)Nc1cc(c(cn1)c2cc(cnc2)C(=O)O)c3nc(cs3)C(F)(F)F SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 26598 1YM CCNC(=O)Nc1cc(c2scc(n2)C(F)(F)F)c(cn1)c3cncc(c3)C(O)=O SMILES CACTVS 3.385 26598 1YM CCNC(=O)Nc1cc(c2scc(n2)C(F)(F)F)c(cn1)c3cncc(c3)C(O)=O SMILES_CANONICAL CACTVS 3.385 26598 1YM GLNFAHNABSNEAM-UHFFFAOYSA-N InChIKey InChI 1.03 26598 1YM ; InChI=1S/C18H14F3N5O3S/c1-2-23-17(29)26-14-4-11(15-25-13(8-30-15)18(19,20)21)12(7-24-14)9-3-10(16(27)28)6-22-5-9/h3-8H,2H2,1H3,(H,27,28)(H2,23,24,26,29) ; InChI InChI 1.03 26598 1YM O=C(O)c3cc(c1cnc(NC(=O)NCC)cc1c2nc(cs2)C(F)(F)F)cnc3 SMILES ACDLabs 12.01 26598 1YM 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 '5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridin-3-yl]pyridine-3-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 26598 1YM "6'-[(ethylcarbamoyl)amino]-4'-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,3'-bipyridine-5-carboxylic acid" 'SYSTEMATIC NAME' ACDLabs 12.01 26598 1YM 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 C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . 19.370 . 33.803 . 1.598 . 8.771 -0.415 -0.344 1 . 26598 1YM C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 19.051 . 32.347 . 1.960 . 7.524 0.414 -0.028 2 . 26598 1YM O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . 17.963 . 30.525 . 3.746 . 4.998 1.264 0.382 3 . 26598 1YM N6 N6 N6 N6 . N . . N 0 . . . 1 no no . . . . 16.022 . 31.679 . 3.959 . 4.011 -0.669 -0.089 4 . 26598 1YM C7 C7 C7 C7 . C . . N 0 . . . 1 yes no . . . . 15.340 . 30.907 . 4.879 . 2.744 -0.105 0.048 5 . 26598 1YM C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 15.768 . 29.645 . 5.299 . 1.620 -0.892 -0.160 6 . 26598 1YM C9 C9 C9 C9 . C . . N 0 . . . 1 yes no . . . . 14.959 . 28.983 . 6.247 . 0.355 -0.318 -0.020 7 . 26598 1YM C10 C10 C10 C10 . C . . N 0 . . . 1 yes no . . . . 13.782 . 29.609 . 6.753 . 0.279 1.047 0.330 8 . 26598 1YM C11 C11 C11 C11 . C . . N 0 . . . 1 yes no . . . . 13.449 . 30.870 . 6.268 . 1.459 1.759 0.519 9 . 26598 1YM C13 C13 C13 C13 . C . . N 0 . . . 1 yes no . . . . 12.840 . 28.994 . 7.716 . -1.036 1.711 0.492 10 . 26598 1YM C14 C14 C14 C14 . C . . N 0 . . . 1 yes no . . . . 12.413 . 27.672 . 7.508 . -1.266 2.970 -0.065 11 . 26598 1YM C15 C15 C15 C15 . C . . N 0 . . . 1 yes no . . . . 11.485 . 27.133 . 8.419 . -2.525 3.553 0.118 12 . 26598 1YM C16 C16 C16 C16 . C . . N 0 . . . 1 yes no . . . . 11.017 . 27.942 . 9.463 . -3.493 2.857 0.845 13 . 26598 1YM C19 C19 C19 C19 . C . . N 0 . . . 1 no no . . . . 10.989 . 25.734 . 8.310 . -2.825 4.884 -0.448 14 . 26598 1YM C22 C22 C22 C22 . C . . N 0 . . . 1 yes no . . . . 15.410 . 27.678 . 6.714 . -0.869 -1.117 -0.232 15 . 26598 1YM N23 N23 N23 N23 . N . . N 0 . . . 1 yes no . . . . 15.215 . 27.090 . 7.888 . -0.998 -2.386 0.030 16 . 26598 1YM C24 C24 C24 C24 . C . . N 0 . . . 1 yes no . . . . 15.749 . 25.918 . 8.115 . -2.164 -2.932 -0.223 17 . 26598 1YM C27 C27 C27 C27 . C . . N 0 . . . 1 no no . . . . 15.477 . 25.223 . 9.423 . -2.437 -4.391 0.037 18 . 26598 1YM N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 17.718 . 32.405 . 2.570 . 6.331 -0.422 -0.179 19 . 26598 1YM C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 17.264 . 31.479 . 3.450 . 5.109 0.100 0.050 20 . 26598 1YM N12 N12 N12 N12 . N . . N 0 . . . 1 yes no . . . . 14.238 . 31.454 . 5.384 . 2.631 1.173 0.380 21 . 26598 1YM N17 N17 N17 N17 . N . . N 0 . . . 1 yes no . . . . 11.414 . 29.193 . 9.610 . -3.233 1.670 1.354 22 . 26598 1YM C18 C18 C18 C18 . C . . N 0 . . . 1 yes no . . . . 12.287 . 29.731 . 8.777 . -2.063 1.085 1.199 23 . 26598 1YM O20 O20 O20 O20 . O . . N 0 . . . 1 no no . . . . 11.192 . 25.024 . 7.336 . -1.975 5.481 -1.079 24 . 26598 1YM O21 O21 O21 O21 . O . . N 0 . . . 1 no no . . . . 10.272 . 25.218 . 9.322 . -4.040 5.435 -0.266 25 . 26598 1YM C25 C25 C25 C25 . C . . N 0 . . . 1 yes no . . . . 16.537 . 25.322 . 7.171 . -3.095 -2.113 -0.726 26 . 26598 1YM S26 S26 S26 S26 . S . . N 0 . . . 1 yes no . . . . 16.495 . 26.553 . 5.860 . -2.392 -0.504 -0.872 27 . 26598 1YM F28 F28 F28 F28 . F . . N 0 . . . 1 no no . . . . 15.606 . 26.065 . 10.536 . -3.559 -4.515 0.865 28 . 26598 1YM F29 F29 F29 F29 . F . . N 0 . . . 1 no no . . . . 14.168 . 24.757 . 9.401 . -2.679 -5.044 -1.176 29 . 26598 1YM F30 F30 F30 F30 . F . . N 0 . . . 1 no no . . . . 16.332 . 24.121 . 9.492 . -1.329 -4.969 0.665 30 . 26598 1YM H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 20.364 . 33.856 . 1.129 . 8.712 -0.783 -1.369 31 . 26598 1YM H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 18.613 . 34.180 . 0.895 . 9.659 0.206 -0.232 32 . 26598 1YM H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 19.362 . 34.418 . 2.510 . 8.829 -1.260 0.342 33 . 26598 1YM H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 19.039 . 31.716 . 1.059 . 7.583 0.781 0.997 34 . 26598 1YM H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 19.789 . 31.953 . 2.674 . 7.466 1.258 -0.714 35 . 26598 1YM H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 15.539 . 32.489 . 3.625 . 4.103 -1.615 -0.285 36 . 26598 1YM H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . 16.674 . 29.198 . 4.917 . 1.722 -1.934 -0.427 37 . 26598 1YM H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 12.554 . 31.367 . 6.611 . 1.414 2.804 0.786 38 . 26598 1YM H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . 12.784 . 27.089 . 6.678 . -0.494 3.481 -0.621 39 . 26598 1YM H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . 10.311 . 27.530 . 10.169 . -4.468 3.298 0.992 40 . 26598 1YM H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . 17.115 . 33.164 . 2.325 . 6.419 -1.351 -0.444 41 . 26598 1YM H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . 12.582 . 30.761 . 8.915 . -1.895 0.108 1.629 42 . 26598 1YM H13 H13 H13 H13 . H . . N 0 . . . 1 no no . . . . 10.019 . 24.327 . 9.110 . -4.189 6.307 -0.656 43 . 26598 1YM H14 H14 H14 H14 . H . . N 0 . . . 1 no no . . . . 17.047 . 24.370 . 7.203 . -4.105 -2.390 -0.992 44 . 26598 1YM 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 C1 C2 no N 1 . 26598 1YM 2 . SING C2 N3 no N 2 . 26598 1YM 3 . SING N3 C4 no N 3 . 26598 1YM 4 . DOUB C4 O5 no N 4 . 26598 1YM 5 . SING C4 N6 no N 5 . 26598 1YM 6 . SING N6 C7 no N 6 . 26598 1YM 7 . DOUB C7 C8 yes N 7 . 26598 1YM 8 . SING C7 N12 yes N 8 . 26598 1YM 9 . SING C8 C9 yes N 9 . 26598 1YM 10 . DOUB N12 C11 yes N 10 . 26598 1YM 11 . SING S26 C22 yes N 11 . 26598 1YM 12 . SING S26 C25 yes N 12 . 26598 1YM 13 . SING C9 C22 no N 13 . 26598 1YM 14 . DOUB C9 C10 yes N 14 . 26598 1YM 15 . SING C11 C10 yes N 15 . 26598 1YM 16 . DOUB C22 N23 yes N 16 . 26598 1YM 17 . SING C10 C13 no N 17 . 26598 1YM 18 . DOUB C25 C24 yes N 18 . 26598 1YM 19 . DOUB O20 C19 no N 19 . 26598 1YM 20 . DOUB C14 C13 yes N 20 . 26598 1YM 21 . SING C14 C15 yes N 21 . 26598 1YM 22 . SING C13 C18 yes N 22 . 26598 1YM 23 . SING N23 C24 yes N 23 . 26598 1YM 24 . SING C24 C27 no N 24 . 26598 1YM 25 . SING C19 C15 no N 25 . 26598 1YM 26 . SING C19 O21 no N 26 . 26598 1YM 27 . DOUB C15 C16 yes N 27 . 26598 1YM 28 . DOUB C18 N17 yes N 28 . 26598 1YM 29 . SING F29 C27 no N 29 . 26598 1YM 30 . SING C27 F30 no N 30 . 26598 1YM 31 . SING C27 F28 no N 31 . 26598 1YM 32 . SING C16 N17 yes N 32 . 26598 1YM 33 . SING C1 H1 no N 33 . 26598 1YM 34 . SING C1 H2 no N 34 . 26598 1YM 35 . SING C1 H3 no N 35 . 26598 1YM 36 . SING C2 H4 no N 36 . 26598 1YM 37 . SING C2 H5 no N 37 . 26598 1YM 38 . SING N6 H6 no N 38 . 26598 1YM 39 . SING C8 H7 no N 39 . 26598 1YM 40 . SING C11 H8 no N 40 . 26598 1YM 41 . SING C14 H9 no N 41 . 26598 1YM 42 . SING C16 H10 no N 42 . 26598 1YM 43 . SING N3 H11 no N 43 . 26598 1YM 44 . SING C18 H12 no N 44 . 26598 1YM 45 . SING O21 H13 no N 45 . 26598 1YM 46 . SING C25 H14 no N 46 . 26598 1YM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26598 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'Pseudomonas aeruginosa DNA gyrase B' '[U-13C; U-15N; U-2H]' . . 1 $Pseudomonas_aeruginosa_DNA_gyrase_B . . 0.8 . . mM . . . . 26598 1 2 'bis-pyridylurea inhibitor' 'natural abundance' . . . . . . 1 . . mM . . . . 26598 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 26598 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 26598 1 5 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 26598 1 6 KCl 'natural abundance' . . . . . . 80 . . mM . . . . 26598 1 7 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 26598 1 8 EDTA 'natural abundance' . . . . . . 0.5 . . mM . . . . 26598 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 26598 _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' 80 . mM 26598 1 pH 6.5 . pH 26598 1 pressure 1 . atm 26598 1 temperature 298 . K 26598 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 26598 _Software.ID 1 _Software.Name X-PLOR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 26598 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26598 1 processing 26598 1 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 26598 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 26598 _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 Bruker Avance . 700 . . . 26598 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 26598 _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 . . . . . . . . . . . . . . . . 26598 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26598 1 3 '3D HN(CO)CACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26598 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26598 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26598 1 6 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26598 1 7 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26598 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26598 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 26598 _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 . . . . . 26598 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 26598 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 26598 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 26598 _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 . _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 'TROSY offset; 2H isotope effect.' _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' . . . 26598 1 2 '3D HNCACB' . . . 26598 1 4 '3D HNCA' . . . 26598 1 6 '3D HNCO' . . . 26598 1 7 '3D HN(CA)CO' . . . 26598 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.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 SER H H 1 8.241 0.020 . 1 . . . . 2 S H . 26598 1 2 . 1 1 2 2 SER C C 13 175.081 0.300 . 1 . . . . 2 S C . 26598 1 3 . 1 1 2 2 SER CA C 13 58.153 0.300 . 1 . . . . 2 S CA . 26598 1 4 . 1 1 2 2 SER CB C 13 63.668 0.300 . 1 . . . . 2 S CB . 26598 1 5 . 1 1 2 2 SER N N 15 122.033 0.300 . 1 . . . . 2 S N . 26598 1 6 . 1 1 3 3 GLU H H 1 8.566 0.020 . 1 . . . . 3 E H . 26598 1 7 . 1 1 3 3 GLU C C 13 176.238 0.300 . 1 . . . . 3 E C . 26598 1 8 . 1 1 3 3 GLU CA C 13 56.280 0.300 . 1 . . . . 3 E CA . 26598 1 9 . 1 1 3 3 GLU CB C 13 29.024 0.300 . 1 . . . . 3 E CB . 26598 1 10 . 1 1 3 3 GLU N N 15 122.816 0.300 . 1 . . . . 3 E N . 26598 1 11 . 1 1 4 4 ASN H H 1 8.329 0.020 . 1 . . . . 4 N H . 26598 1 12 . 1 1 4 4 ASN C C 13 174.820 0.300 . 1 . . . . 4 N C . 26598 1 13 . 1 1 4 4 ASN CA C 13 52.854 0.300 . 1 . . . . 4 N CA . 26598 1 14 . 1 1 4 4 ASN CB C 13 38.280 0.300 . 1 . . . . 4 N CB . 26598 1 15 . 1 1 4 4 ASN N N 15 119.553 0.300 . 1 . . . . 4 N N . 26598 1 16 . 1 1 5 5 ASN H H 1 8.304 0.020 . 1 . . . . 5 N H . 26598 1 17 . 1 1 5 5 ASN C C 13 175.245 0.300 . 1 . . . . 5 N C . 26598 1 18 . 1 1 5 5 ASN CA C 13 52.854 0.300 . 1 . . . . 5 N CA . 26598 1 19 . 1 1 5 5 ASN CB C 13 38.280 0.300 . 1 . . . . 5 N CB . 26598 1 20 . 1 1 5 5 ASN N N 15 119.781 0.300 . 1 . . . . 5 N N . 26598 1 21 . 1 1 6 6 THR H H 1 8.003 0.020 . 1 . . . . 6 T H . 26598 1 22 . 1 1 6 6 THR C C 13 174.254 0.300 . 1 . . . . 6 T C . 26598 1 23 . 1 1 6 6 THR CA C 13 61.649 0.300 . 1 . . . . 6 T CA . 26598 1 24 . 1 1 6 6 THR CB C 13 69.208 0.300 . 1 . . . . 6 T CB . 26598 1 25 . 1 1 6 6 THR N N 15 114.585 0.300 . 1 . . . . 6 T N . 26598 1 26 . 1 1 7 7 TYR H H 1 8.119 0.020 . 1 . . . . 7 Y H . 26598 1 27 . 1 1 7 7 TYR C C 13 175.293 0.300 . 1 . . . . 7 Y C . 26598 1 28 . 1 1 7 7 TYR CA C 13 57.543 0.300 . 1 . . . . 7 Y CA . 26598 1 29 . 1 1 7 7 TYR CB C 13 38.037 0.300 . 1 . . . . 7 Y CB . 26598 1 30 . 1 1 7 7 TYR N N 15 122.695 0.300 . 1 . . . . 7 Y N . 26598 1 31 . 1 1 8 8 ASP H H 1 8.143 0.020 . 1 . . . . 8 D H . 26598 1 32 . 1 1 8 8 ASP C C 13 176.356 0.300 . 1 . . . . 8 D C . 26598 1 33 . 1 1 8 8 ASP CA C 13 53.485 0.300 . 1 . . . . 8 D CA . 26598 1 34 . 1 1 8 8 ASP CB C 13 40.704 0.300 . 1 . . . . 8 D CB . 26598 1 35 . 1 1 8 8 ASP N N 15 122.919 0.300 . 1 . . . . 8 D N . 26598 1 36 . 1 1 9 9 SER H H 1 8.263 0.020 . 1 . . . . 9 S H . 26598 1 37 . 1 1 9 9 SER C C 13 175.174 0.300 . 1 . . . . 9 S C . 26598 1 38 . 1 1 9 9 SER CA C 13 58.704 0.300 . 1 . . . . 9 S CA . 26598 1 39 . 1 1 9 9 SER CB C 13 63.277 0.300 . 1 . . . . 9 S CB . 26598 1 40 . 1 1 9 9 SER N N 15 118.006 0.300 . 1 . . . . 9 S N . 26598 1 41 . 1 1 10 10 SER H H 1 8.340 0.020 . 1 . . . . 10 S H . 26598 1 42 . 1 1 10 10 SER C C 13 174.986 0.300 . 1 . . . . 10 S C . 26598 1 43 . 1 1 10 10 SER CA C 13 59.096 0.300 . 1 . . . . 10 S CA . 26598 1 44 . 1 1 10 10 SER CB C 13 63.299 0.300 . 1 . . . . 10 S CB . 26598 1 45 . 1 1 10 10 SER N N 15 118.272 0.300 . 1 . . . . 10 S N . 26598 1 46 . 1 1 11 11 SER H H 1 8.047 0.020 . 1 . . . . 11 S H . 26598 1 47 . 1 1 11 11 SER C C 13 174.703 0.300 . 1 . . . . 11 S C . 26598 1 48 . 1 1 11 11 SER CA C 13 58.458 0.300 . 1 . . . . 11 S CA . 26598 1 49 . 1 1 11 11 SER N N 15 117.822 0.300 . 1 . . . . 11 S N . 26598 1 50 . 1 1 12 12 ILE H H 1 7.841 0.020 . 1 . . . . 12 I H . 26598 1 51 . 1 1 12 12 ILE C C 13 176.332 0.300 . 1 . . . . 12 I C . 26598 1 52 . 1 1 12 12 ILE CA C 13 61.272 0.300 . 1 . . . . 12 I CA . 26598 1 53 . 1 1 12 12 ILE CB C 13 37.275 0.300 . 1 . . . . 12 I CB . 26598 1 54 . 1 1 12 12 ILE N N 15 122.405 0.300 . 1 . . . . 12 I N . 26598 1 55 . 1 1 13 13 LYS H H 1 8.104 0.020 . 1 . . . . 13 K H . 26598 1 56 . 1 1 13 13 LYS C C 13 176.757 0.300 . 1 . . . . 13 K C . 26598 1 57 . 1 1 13 13 LYS CA C 13 56.304 0.300 . 1 . . . . 13 K CA . 26598 1 58 . 1 1 13 13 LYS CB C 13 31.823 0.300 . 1 . . . . 13 K CB . 26598 1 59 . 1 1 13 13 LYS N N 15 124.681 0.300 . 1 . . . . 13 K N . 26598 1 60 . 1 1 14 14 VAL H H 1 7.941 0.020 . 1 . . . . 14 V H . 26598 1 61 . 1 1 14 14 VAL C C 13 176.427 0.300 . 1 . . . . 14 V C . 26598 1 62 . 1 1 14 14 VAL CA C 13 62.282 0.300 . 1 . . . . 14 V CA . 26598 1 63 . 1 1 14 14 VAL CB C 13 31.604 0.300 . 1 . . . . 14 V CB . 26598 1 64 . 1 1 14 14 VAL N N 15 121.679 0.300 . 1 . . . . 14 V N . 26598 1 65 . 1 1 15 15 LEU H H 1 8.191 0.020 . 1 . . . . 15 L H . 26598 1 66 . 1 1 15 15 LEU C C 13 177.252 0.300 . 1 . . . . 15 L C . 26598 1 67 . 1 1 15 15 LEU CA C 13 54.794 0.300 . 1 . . . . 15 L CA . 26598 1 68 . 1 1 15 15 LEU CB C 13 41.026 0.300 . 1 . . . . 15 L CB . 26598 1 69 . 1 1 15 15 LEU N N 15 125.903 0.300 . 1 . . . . 15 L N . 26598 1 70 . 1 1 16 16 LYS H H 1 8.401 0.020 . 1 . . . . 16 K H . 26598 1 71 . 1 1 16 16 LYS C C 13 177.513 0.300 . 1 . . . . 16 K C . 26598 1 72 . 1 1 16 16 LYS CA C 13 55.955 0.300 . 1 . . . . 16 K CA . 26598 1 73 . 1 1 16 16 LYS CB C 13 32.536 0.300 . 1 . . . . 16 K CB . 26598 1 74 . 1 1 16 16 LYS N N 15 121.817 0.300 . 1 . . . . 16 K N . 26598 1 75 . 1 1 17 17 GLY H H 1 8.245 0.020 . 1 . . . . 17 G H . 26598 1 76 . 1 1 17 17 GLY C C 13 175.128 0.300 . 1 . . . . 17 G C . 26598 1 77 . 1 1 17 17 GLY CA C 13 45.697 0.300 . 1 . . . . 17 G CA . 26598 1 78 . 1 1 17 17 GLY N N 15 109.532 0.300 . 1 . . . . 17 G N . 26598 1 79 . 1 1 18 18 LEU H H 1 8.278 0.020 . 1 . . . . 18 L H . 26598 1 80 . 1 1 18 18 LEU C C 13 178.363 0.300 . 1 . . . . 18 L C . 26598 1 81 . 1 1 18 18 LEU CA C 13 56.134 0.300 . 1 . . . . 18 L CA . 26598 1 82 . 1 1 18 18 LEU CB C 13 39.942 0.300 . 1 . . . . 18 L CB . 26598 1 83 . 1 1 18 18 LEU N N 15 121.243 0.300 . 1 . . . . 18 L N . 26598 1 84 . 1 1 19 19 ASP H H 1 8.059 0.020 . 1 . . . . 19 D H . 26598 1 85 . 1 1 19 19 ASP C C 13 178.079 0.300 . 1 . . . . 19 D C . 26598 1 86 . 1 1 19 19 ASP CA C 13 56.967 0.300 . 1 . . . . 19 D CA . 26598 1 87 . 1 1 19 19 ASP CB C 13 39.967 0.300 . 1 . . . . 19 D CB . 26598 1 88 . 1 1 19 19 ASP N N 15 119.265 0.300 . 1 . . . . 19 D N . 26598 1 89 . 1 1 20 20 ALA H H 1 7.555 0.020 . 1 . . . . 20 A H . 26598 1 90 . 1 1 20 20 ALA C C 13 179.662 0.300 . 1 . . . . 20 A C . 26598 1 91 . 1 1 20 20 ALA CA C 13 54.433 0.300 . 1 . . . . 20 A CA . 26598 1 92 . 1 1 20 20 ALA CB C 13 17.423 0.300 . 1 . . . . 20 A CB . 26598 1 93 . 1 1 20 20 ALA N N 15 120.876 0.300 . 1 . . . . 20 A N . 26598 1 94 . 1 1 21 21 VAL H H 1 6.832 0.020 . 1 . . . . 21 V H . 26598 1 95 . 1 1 21 21 VAL C C 13 176.606 0.300 . 1 . . . . 21 V C . 26598 1 96 . 1 1 21 21 VAL CA C 13 63.462 0.300 . 1 . . . . 21 V CA . 26598 1 97 . 1 1 21 21 VAL CB C 13 30.270 0.300 . 1 . . . . 21 V CB . 26598 1 98 . 1 1 21 21 VAL N N 15 117.388 0.300 . 1 . . . . 21 V N . 26598 1 99 . 1 1 22 22 ARG H H 1 7.198 0.020 . 1 . . . . 22 R H . 26598 1 100 . 1 1 22 22 ARG C C 13 178.433 0.300 . 1 . . . . 22 R C . 26598 1 101 . 1 1 22 22 ARG CA C 13 54.405 0.300 . 1 . . . . 22 R CA . 26598 1 102 . 1 1 22 22 ARG CB C 13 28.669 0.300 . 1 . . . . 22 R CB . 26598 1 103 . 1 1 22 22 ARG N N 15 113.985 0.300 . 1 . . . . 22 R N . 26598 1 104 . 1 1 23 23 LYS H H 1 7.481 0.020 . 1 . . . . 23 K H . 26598 1 105 . 1 1 23 23 LYS C C 13 177.299 0.300 . 1 . . . . 23 K C . 26598 1 106 . 1 1 23 23 LYS CA C 13 57.107 0.300 . 1 . . . . 23 K CA . 26598 1 107 . 1 1 23 23 LYS CB C 13 31.399 0.300 . 1 . . . . 23 K CB . 26598 1 108 . 1 1 23 23 LYS N N 15 116.578 0.300 . 1 . . . . 23 K N . 26598 1 109 . 1 1 24 24 ARG H H 1 7.100 0.020 . 1 . . . . 24 R H . 26598 1 110 . 1 1 24 24 ARG CA C 13 53.066 0.300 . 1 . . . . 24 R CA . 26598 1 111 . 1 1 24 24 ARG CB C 13 29.819 0.300 . 1 . . . . 24 R CB . 26598 1 112 . 1 1 24 24 ARG N N 15 117.761 0.300 . 1 . . . . 24 R N . 26598 1 113 . 1 1 25 25 PRO C C 13 180.038 0.300 . 1 . . . . 25 P C . 26598 1 114 . 1 1 25 25 PRO CA C 13 65.379 0.300 . 1 . . . . 25 P CA . 26598 1 115 . 1 1 25 25 PRO CB C 13 30.795 0.300 . 1 . . . . 25 P CB . 26598 1 116 . 1 1 26 26 GLY H H 1 8.731 0.020 . 1 . . . . 26 G H . 26598 1 117 . 1 1 26 26 GLY C C 13 176.568 0.300 . 1 . . . . 26 G C . 26598 1 118 . 1 1 26 26 GLY CA C 13 45.688 0.300 . 1 . . . . 26 G CA . 26598 1 119 . 1 1 26 26 GLY N N 15 107.029 0.300 . 1 . . . . 26 G N . 26598 1 120 . 1 1 27 27 MET H H 1 7.364 0.020 . 1 . . . . 27 M H . 26598 1 121 . 1 1 27 27 MET C C 13 175.293 0.300 . 1 . . . . 27 M C . 26598 1 122 . 1 1 27 27 MET CA C 13 56.357 0.300 . 1 . . . . 27 M CA . 26598 1 123 . 1 1 27 27 MET CB C 13 31.547 0.300 . 1 . . . . 27 M CB . 26598 1 124 . 1 1 27 27 MET N N 15 118.318 0.300 . 1 . . . . 27 M N . 26598 1 125 . 1 1 28 28 TYR H H 1 7.573 0.020 . 1 . . . . 28 Y H . 26598 1 126 . 1 1 28 28 TYR C C 13 175.065 0.300 . 1 . . . . 28 Y C . 26598 1 127 . 1 1 28 28 TYR N N 15 115.565 0.300 . 1 . . . . 28 Y N . 26598 1 128 . 1 1 29 29 ILE H H 1 8.074 0.020 . 1 . . . . 29 I H . 26598 1 129 . 1 1 29 29 ILE C C 13 174.513 0.300 . 1 . . . . 29 I C . 26598 1 130 . 1 1 29 29 ILE CA C 13 56.638 0.300 . 1 . . . . 29 I CA . 26598 1 131 . 1 1 29 29 ILE N N 15 115.278 0.300 . 1 . . . . 29 I N . 26598 1 132 . 1 1 30 30 GLY H H 1 7.141 0.020 . 1 . . . . 30 G H . 26598 1 133 . 1 1 30 30 GLY C C 13 172.247 0.300 . 1 . . . . 30 G C . 26598 1 134 . 1 1 30 30 GLY CA C 13 42.605 0.300 . 1 . . . . 30 G CA . 26598 1 135 . 1 1 30 30 GLY N N 15 110.587 0.300 . 1 . . . . 30 G N . 26598 1 136 . 1 1 31 31 ASP H H 1 7.984 0.020 . 1 . . . . 31 D H . 26598 1 137 . 1 1 31 31 ASP C C 13 179.637 0.300 . 1 . . . . 31 D C . 26598 1 138 . 1 1 31 31 ASP CA C 13 56.118 0.300 . 1 . . . . 31 D CA . 26598 1 139 . 1 1 31 31 ASP CB C 13 41.894 0.300 . 1 . . . . 31 D CB . 26598 1 140 . 1 1 31 31 ASP N N 15 116.663 0.300 . 1 . . . . 31 D N . 26598 1 141 . 1 1 32 32 THR H H 1 8.403 0.020 . 1 . . . . 32 T H . 26598 1 142 . 1 1 32 32 THR C C 13 173.593 0.300 . 1 . . . . 32 T C . 26598 1 143 . 1 1 32 32 THR CA C 13 63.164 0.300 . 1 . . . . 32 T CA . 26598 1 144 . 1 1 32 32 THR CB C 13 68.066 0.300 . 1 . . . . 32 T CB . 26598 1 145 . 1 1 32 32 THR N N 15 117.658 0.300 . 1 . . . . 32 T N . 26598 1 146 . 1 1 33 33 ASP H H 1 9.112 0.020 . 1 . . . . 33 D H . 26598 1 147 . 1 1 33 33 ASP C C 13 177.064 0.300 . 1 . . . . 33 D C . 26598 1 148 . 1 1 33 33 ASP CA C 13 54.994 0.300 . 1 . . . . 33 D CA . 26598 1 149 . 1 1 33 33 ASP CB C 13 43.266 0.300 . 1 . . . . 33 D CB . 26598 1 150 . 1 1 33 33 ASP N N 15 121.756 0.300 . 1 . . . . 33 D N . 26598 1 151 . 1 1 34 34 ASP H H 1 8.586 0.020 . 1 . . . . 34 D H . 26598 1 152 . 1 1 34 34 ASP C C 13 177.442 0.300 . 1 . . . . 34 D C . 26598 1 153 . 1 1 34 34 ASP CA C 13 53.367 0.300 . 1 . . . . 34 D CA . 26598 1 154 . 1 1 34 34 ASP CB C 13 39.915 0.300 . 1 . . . . 34 D CB . 26598 1 155 . 1 1 34 34 ASP N N 15 120.275 0.300 . 1 . . . . 34 D N . 26598 1 156 . 1 1 35 35 GLY H H 1 7.806 0.020 . 1 . . . . 35 G H . 26598 1 157 . 1 1 35 35 GLY C C 13 177.040 0.300 . 1 . . . . 35 G C . 26598 1 158 . 1 1 35 35 GLY CA C 13 45.563 0.300 . 1 . . . . 35 G CA . 26598 1 159 . 1 1 35 35 GLY N N 15 109.616 0.300 . 1 . . . . 35 G N . 26598 1 160 . 1 1 36 36 THR H H 1 9.247 0.020 . 1 . . . . 36 T H . 26598 1 161 . 1 1 36 36 THR C C 13 177.016 0.300 . 1 . . . . 36 T C . 26598 1 162 . 1 1 36 36 THR CA C 13 66.769 0.300 . 1 . . . . 36 T CA . 26598 1 163 . 1 1 36 36 THR CB C 13 67.752 0.300 . 1 . . . . 36 T CB . 26598 1 164 . 1 1 36 36 THR N N 15 121.758 0.300 . 1 . . . . 36 T N . 26598 1 165 . 1 1 37 37 GLY H H 1 8.592 0.020 . 1 . . . . 37 G H . 26598 1 166 . 1 1 37 37 GLY C C 13 174.632 0.300 . 1 . . . . 37 G C . 26598 1 167 . 1 1 37 37 GLY CA C 13 46.994 0.300 . 1 . . . . 37 G CA . 26598 1 168 . 1 1 37 37 GLY N N 15 112.102 0.300 . 1 . . . . 37 G N . 26598 1 169 . 1 1 38 38 LEU H H 1 8.778 0.020 . 1 . . . . 38 L H . 26598 1 170 . 1 1 38 38 LEU C C 13 177.961 0.300 . 1 . . . . 38 L C . 26598 1 171 . 1 1 38 38 LEU CA C 13 57.266 0.300 . 1 . . . . 38 L CA . 26598 1 172 . 1 1 38 38 LEU CB C 13 40.377 0.300 . 1 . . . . 38 L CB . 26598 1 173 . 1 1 38 38 LEU N N 15 121.799 0.300 . 1 . . . . 38 L N . 26598 1 174 . 1 1 39 39 HIS H H 1 7.403 0.020 . 1 . . . . 39 H H . 26598 1 175 . 1 1 39 39 HIS C C 13 177.324 0.300 . 1 . . . . 39 H C . 26598 1 176 . 1 1 39 39 HIS CA C 13 62.516 0.300 . 1 . . . . 39 H CA . 26598 1 177 . 1 1 39 39 HIS CB C 13 26.949 0.300 . 1 . . . . 39 H CB . 26598 1 178 . 1 1 39 39 HIS N N 15 112.376 0.300 . 1 . . . . 39 H N . 26598 1 179 . 1 1 40 40 HIS H H 1 8.231 0.020 . 1 . . . . 40 H H . 26598 1 180 . 1 1 40 40 HIS C C 13 177.111 0.300 . 1 . . . . 40 H C . 26598 1 181 . 1 1 40 40 HIS CA C 13 58.210 0.300 . 1 . . . . 40 H CA . 26598 1 182 . 1 1 40 40 HIS CB C 13 28.552 0.300 . 1 . . . . 40 H CB . 26598 1 183 . 1 1 40 40 HIS N N 15 120.357 0.300 . 1 . . . . 40 H N . 26598 1 184 . 1 1 41 41 MET H H 1 7.617 0.020 . 1 . . . . 41 M H . 26598 1 185 . 1 1 41 41 MET C C 13 176.710 0.300 . 1 . . . . 41 M C . 26598 1 186 . 1 1 41 41 MET CA C 13 58.802 0.300 . 1 . . . . 41 M CA . 26598 1 187 . 1 1 41 41 MET CB C 13 33.199 0.300 . 1 . . . . 41 M CB . 26598 1 188 . 1 1 41 41 MET N N 15 116.274 0.300 . 1 . . . . 41 M N . 26598 1 189 . 1 1 42 42 VAL H H 1 6.691 0.020 . 1 . . . . 42 V H . 26598 1 190 . 1 1 42 42 VAL C C 13 178.198 0.300 . 1 . . . . 42 V C . 26598 1 191 . 1 1 42 42 VAL CA C 13 65.722 0.300 . 1 . . . . 42 V CA . 26598 1 192 . 1 1 42 42 VAL CB C 13 30.645 0.300 . 1 . . . . 42 V CB . 26598 1 193 . 1 1 42 42 VAL N N 15 113.010 0.300 . 1 . . . . 42 V N . 26598 1 194 . 1 1 43 43 PHE H H 1 7.191 0.020 . 1 . . . . 43 F H . 26598 1 195 . 1 1 43 43 PHE C C 13 177.584 0.300 . 1 . . . . 43 F C . 26598 1 196 . 1 1 43 43 PHE CA C 13 59.560 0.300 . 1 . . . . 43 F CA . 26598 1 197 . 1 1 43 43 PHE CB C 13 36.649 0.300 . 1 . . . . 43 F CB . 26598 1 198 . 1 1 43 43 PHE N N 15 118.034 0.300 . 1 . . . . 43 F N . 26598 1 199 . 1 1 44 44 GLU H H 1 8.250 0.020 . 1 . . . . 44 E H . 26598 1 200 . 1 1 44 44 GLU C C 13 178.292 0.300 . 1 . . . . 44 E C . 26598 1 201 . 1 1 44 44 GLU CA C 13 58.485 0.300 . 1 . . . . 44 E CA . 26598 1 202 . 1 1 44 44 GLU CB C 13 28.816 0.300 . 1 . . . . 44 E CB . 26598 1 203 . 1 1 44 44 GLU N N 15 119.249 0.300 . 1 . . . . 44 E N . 26598 1 204 . 1 1 45 45 VAL H H 1 6.847 0.020 . 1 . . . . 45 V H . 26598 1 205 . 1 1 45 45 VAL C C 13 178.221 0.300 . 1 . . . . 45 V C . 26598 1 206 . 1 1 45 45 VAL CA C 13 65.575 0.300 . 1 . . . . 45 V CA . 26598 1 207 . 1 1 45 45 VAL CB C 13 31.024 0.300 . 1 . . . . 45 V CB . 26598 1 208 . 1 1 45 45 VAL N N 15 116.295 0.300 . 1 . . . . 45 V N . 26598 1 209 . 1 1 46 46 VAL H H 1 8.224 0.020 . 1 . . . . 46 V H . 26598 1 210 . 1 1 46 46 VAL C C 13 177.253 0.300 . 1 . . . . 46 V C . 26598 1 211 . 1 1 46 46 VAL CA C 13 65.433 0.300 . 1 . . . . 46 V CA . 26598 1 212 . 1 1 46 46 VAL CB C 13 31.060 0.300 . 1 . . . . 46 V CB . 26598 1 213 . 1 1 46 46 VAL N N 15 118.431 0.300 . 1 . . . . 46 V N . 26598 1 214 . 1 1 47 47 ASP H H 1 8.331 0.020 . 1 . . . . 47 D H . 26598 1 215 . 1 1 47 47 ASP C C 13 178.575 0.300 . 1 . . . . 47 D C . 26598 1 216 . 1 1 47 47 ASP CA C 13 57.421 0.300 . 1 . . . . 47 D CA . 26598 1 217 . 1 1 47 47 ASP CB C 13 39.740 0.300 . 1 . . . . 47 D CB . 26598 1 218 . 1 1 47 47 ASP N N 15 120.564 0.300 . 1 . . . . 47 D N . 26598 1 219 . 1 1 48 48 ASN H H 1 7.176 0.020 . 1 . . . . 48 N H . 26598 1 220 . 1 1 48 48 ASN C C 13 179.048 0.300 . 1 . . . . 48 N C . 26598 1 221 . 1 1 48 48 ASN CA C 13 55.522 0.300 . 1 . . . . 48 N CA . 26598 1 222 . 1 1 48 48 ASN CB C 13 37.434 0.300 . 1 . . . . 48 N CB . 26598 1 223 . 1 1 48 48 ASN N N 15 116.966 0.300 . 1 . . . . 48 N N . 26598 1 224 . 1 1 49 49 SER H H 1 7.392 0.020 . 1 . . . . 49 S H . 26598 1 225 . 1 1 49 49 SER C C 13 175.906 0.300 . 1 . . . . 49 S C . 26598 1 226 . 1 1 49 49 SER CA C 13 63.039 0.300 . 1 . . . . 49 S CA . 26598 1 227 . 1 1 49 49 SER N N 15 119.989 0.300 . 1 . . . . 49 S N . 26598 1 228 . 1 1 50 50 ILE H H 1 8.445 0.020 . 1 . . . . 50 I H . 26598 1 229 . 1 1 50 50 ILE C C 13 178.623 0.300 . 1 . . . . 50 I C . 26598 1 230 . 1 1 50 50 ILE CA C 13 61.805 0.300 . 1 . . . . 50 I CA . 26598 1 231 . 1 1 50 50 ILE CB C 13 33.800 0.300 . 1 . . . . 50 I CB . 26598 1 232 . 1 1 50 50 ILE N N 15 123.440 0.300 . 1 . . . . 50 I N . 26598 1 233 . 1 1 51 51 ASP H H 1 8.006 0.020 . 1 . . . . 51 D H . 26598 1 234 . 1 1 51 51 ASP C C 13 178.859 0.300 . 1 . . . . 51 D C . 26598 1 235 . 1 1 51 51 ASP CA C 13 57.432 0.300 . 1 . . . . 51 D CA . 26598 1 236 . 1 1 51 51 ASP CB C 13 39.001 0.300 . 1 . . . . 51 D CB . 26598 1 237 . 1 1 51 51 ASP N N 15 121.775 0.300 . 1 . . . . 51 D N . 26598 1 238 . 1 1 52 52 GLU H H 1 7.120 0.020 . 1 . . . . 52 E H . 26598 1 239 . 1 1 52 52 GLU C C 13 178.575 0.300 . 1 . . . . 52 E C . 26598 1 240 . 1 1 52 52 GLU CA C 13 56.680 0.300 . 1 . . . . 52 E CA . 26598 1 241 . 1 1 52 52 GLU CB C 13 28.091 0.300 . 1 . . . . 52 E CB . 26598 1 242 . 1 1 52 52 GLU N N 15 123.166 0.300 . 1 . . . . 52 E N . 26598 1 243 . 1 1 53 53 ALA H H 1 8.213 0.020 . 1 . . . . 53 A H . 26598 1 244 . 1 1 53 53 ALA C C 13 181.929 0.300 . 1 . . . . 53 A C . 26598 1 245 . 1 1 53 53 ALA CA C 13 54.576 0.300 . 1 . . . . 53 A CA . 26598 1 246 . 1 1 53 53 ALA CB C 13 17.356 0.300 . 1 . . . . 53 A CB . 26598 1 247 . 1 1 53 53 ALA N N 15 126.039 0.300 . 1 . . . . 53 A N . 26598 1 248 . 1 1 54 54 LEU H H 1 8.931 0.020 . 1 . . . . 54 L H . 26598 1 249 . 1 1 54 54 LEU C C 13 179.355 0.300 . 1 . . . . 54 L C . 26598 1 250 . 1 1 54 54 LEU CA C 13 57.352 0.300 . 1 . . . . 54 L CA . 26598 1 251 . 1 1 54 54 LEU CB C 13 40.363 0.300 . 1 . . . . 54 L CB . 26598 1 252 . 1 1 54 54 LEU N N 15 124.404 0.300 . 1 . . . . 54 L N . 26598 1 253 . 1 1 55 55 ALA H H 1 7.669 0.020 . 1 . . . . 55 A H . 26598 1 254 . 1 1 55 55 ALA C C 13 177.159 0.300 . 1 . . . . 55 A C . 26598 1 255 . 1 1 55 55 ALA CA C 13 52.272 0.300 . 1 . . . . 55 A CA . 26598 1 256 . 1 1 55 55 ALA CB C 13 17.830 0.300 . 1 . . . . 55 A CB . 26598 1 257 . 1 1 55 55 ALA N N 15 119.097 0.300 . 1 . . . . 55 A N . 26598 1 258 . 1 1 56 56 GLY H H 1 7.509 0.020 . 1 . . . . 56 G H . 26598 1 259 . 1 1 56 56 GLY C C 13 174.868 0.300 . 1 . . . . 56 G C . 26598 1 260 . 1 1 56 56 GLY CA C 13 44.070 0.300 . 1 . . . . 56 G CA . 26598 1 261 . 1 1 56 56 GLY N N 15 103.446 0.300 . 1 . . . . 56 G N . 26598 1 262 . 1 1 57 57 TYR H H 1 7.400 0.020 . 1 . . . . 57 Y H . 26598 1 263 . 1 1 57 57 TYR C C 13 174.183 0.300 . 1 . . . . 57 Y C . 26598 1 264 . 1 1 57 57 TYR CA C 13 58.667 0.300 . 1 . . . . 57 Y CA . 26598 1 265 . 1 1 57 57 TYR CB C 13 40.637 0.300 . 1 . . . . 57 Y CB . 26598 1 266 . 1 1 57 57 TYR N N 15 116.008 0.300 . 1 . . . . 57 Y N . 26598 1 267 . 1 1 58 58 CYS H H 1 6.997 0.020 . 1 . . . . 58 C H . 26598 1 268 . 1 1 58 58 CYS C C 13 171.916 0.300 . 1 . . . . 58 C C . 26598 1 269 . 1 1 58 58 CYS CA C 13 55.562 0.300 . 1 . . . . 58 C CA . 26598 1 270 . 1 1 58 58 CYS CB C 13 28.167 0.300 . 1 . . . . 58 C CB . 26598 1 271 . 1 1 58 58 CYS N N 15 118.398 0.300 . 1 . . . . 58 C N . 26598 1 272 . 1 1 59 59 SER H H 1 9.231 0.020 . 1 . . . . 59 S H . 26598 1 273 . 1 1 59 59 SER C C 13 174.065 0.300 . 1 . . . . 59 S C . 26598 1 274 . 1 1 59 59 SER CA C 13 57.678 0.300 . 1 . . . . 59 S CA . 26598 1 275 . 1 1 59 59 SER CB C 13 65.503 0.300 . 1 . . . . 59 S CB . 26598 1 276 . 1 1 59 59 SER N N 15 121.855 0.300 . 1 . . . . 59 S N . 26598 1 277 . 1 1 60 60 GLU H H 1 8.278 0.020 . 1 . . . . 60 E H . 26598 1 278 . 1 1 60 60 GLU C C 13 174.207 0.300 . 1 . . . . 60 E C . 26598 1 279 . 1 1 60 60 GLU CA C 13 55.780 0.300 . 1 . . . . 60 E CA . 26598 1 280 . 1 1 60 60 GLU CB C 13 32.564 0.300 . 1 . . . . 60 E CB . 26598 1 281 . 1 1 60 60 GLU N N 15 126.814 0.300 . 1 . . . . 60 E N . 26598 1 282 . 1 1 61 61 ILE H H 1 8.488 0.020 . 1 . . . . 61 I H . 26598 1 283 . 1 1 61 61 ILE C C 13 174.774 0.300 . 1 . . . . 61 I C . 26598 1 284 . 1 1 61 61 ILE CA C 13 59.159 0.300 . 1 . . . . 61 I CA . 26598 1 285 . 1 1 61 61 ILE CB C 13 41.240 0.300 . 1 . . . . 61 I CB . 26598 1 286 . 1 1 61 61 ILE N N 15 124.607 0.300 . 1 . . . . 61 I N . 26598 1 287 . 1 1 62 62 SER H H 1 9.537 0.020 . 1 . . . . 62 S H . 26598 1 288 . 1 1 62 62 SER C C 13 173.073 0.300 . 1 . . . . 62 S C . 26598 1 289 . 1 1 62 62 SER CA C 13 55.847 0.300 . 1 . . . . 62 S CA . 26598 1 290 . 1 1 62 62 SER CB C 13 65.716 0.300 . 1 . . . . 62 S CB . 26598 1 291 . 1 1 62 62 SER N N 15 121.604 0.300 . 1 . . . . 62 S N . 26598 1 292 . 1 1 63 63 ILE H H 1 9.297 0.020 . 1 . . . . 63 I H . 26598 1 293 . 1 1 63 63 ILE C C 13 173.853 0.300 . 1 . . . . 63 I C . 26598 1 294 . 1 1 63 63 ILE CA C 13 60.307 0.300 . 1 . . . . 63 I CA . 26598 1 295 . 1 1 63 63 ILE CB C 13 40.186 0.300 . 1 . . . . 63 I CB . 26598 1 296 . 1 1 63 63 ILE N N 15 126.469 0.300 . 1 . . . . 63 I N . 26598 1 297 . 1 1 64 64 THR H H 1 9.069 0.020 . 1 . . . . 64 T H . 26598 1 298 . 1 1 64 64 THR C C 13 172.341 0.300 . 1 . . . . 64 T C . 26598 1 299 . 1 1 64 64 THR CA C 13 60.607 0.300 . 1 . . . . 64 T CA . 26598 1 300 . 1 1 64 64 THR CB C 13 70.708 0.300 . 1 . . . . 64 T CB . 26598 1 301 . 1 1 64 64 THR N N 15 123.564 0.300 . 1 . . . . 64 T N . 26598 1 302 . 1 1 65 65 ILE H H 1 8.812 0.020 . 1 . . . . 65 I H . 26598 1 303 . 1 1 65 65 ILE C C 13 175.340 0.300 . 1 . . . . 65 I C . 26598 1 304 . 1 1 65 65 ILE CA C 13 59.837 0.300 . 1 . . . . 65 I CA . 26598 1 305 . 1 1 65 65 ILE CB C 13 38.533 0.300 . 1 . . . . 65 I CB . 26598 1 306 . 1 1 65 65 ILE N N 15 125.556 0.300 . 1 . . . . 65 I N . 26598 1 307 . 1 1 66 66 HIS H H 1 8.604 0.020 . 1 . . . . 66 H H . 26598 1 308 . 1 1 66 66 HIS C C 13 177.336 0.300 . 1 . . . . 66 H C . 26598 1 309 . 1 1 66 66 HIS CA C 13 55.326 0.300 . 1 . . . . 66 H CA . 26598 1 310 . 1 1 66 66 HIS CB C 13 29.585 0.300 . 1 . . . . 66 H CB . 26598 1 311 . 1 1 66 66 HIS N N 15 125.348 0.300 . 1 . . . . 66 H N . 26598 1 312 . 1 1 67 67 THR H H 1 9.003 0.020 . 1 . . . . 67 T H . 26598 1 313 . 1 1 67 67 THR C C 13 174.772 0.300 . 1 . . . . 67 T C . 26598 1 314 . 1 1 67 67 THR CA C 13 64.643 0.300 . 1 . . . . 67 T CA . 26598 1 315 . 1 1 67 67 THR CB C 13 68.136 0.300 . 1 . . . . 67 T CB . 26598 1 316 . 1 1 67 67 THR N N 15 110.926 0.300 . 1 . . . . 67 T N . 26598 1 317 . 1 1 68 68 ASP H H 1 8.198 0.020 . 1 . . . . 68 D H . 26598 1 318 . 1 1 68 68 ASP C C 13 175.624 0.300 . 1 . . . . 68 D C . 26598 1 319 . 1 1 68 68 ASP CA C 13 52.523 0.300 . 1 . . . . 68 D CA . 26598 1 320 . 1 1 68 68 ASP CB C 13 38.460 0.300 . 1 . . . . 68 D CB . 26598 1 321 . 1 1 68 68 ASP N N 15 120.361 0.300 . 1 . . . . 68 D N . 26598 1 322 . 1 1 69 69 GLU H H 1 8.201 0.020 . 1 . . . . 69 E H . 26598 1 323 . 1 1 69 69 GLU C C 13 173.498 0.300 . 1 . . . . 69 E C . 26598 1 324 . 1 1 69 69 GLU CA C 13 57.280 0.300 . 1 . . . . 69 E CA . 26598 1 325 . 1 1 69 69 GLU CB C 13 24.184 0.300 . 1 . . . . 69 E CB . 26598 1 326 . 1 1 69 69 GLU N N 15 113.474 0.300 . 1 . . . . 69 E N . 26598 1 327 . 1 1 70 70 SER H H 1 6.938 0.020 . 1 . . . . 70 S H . 26598 1 328 . 1 1 70 70 SER C C 13 172.200 0.300 . 1 . . . . 70 S C . 26598 1 329 . 1 1 70 70 SER CA C 13 56.595 0.300 . 1 . . . . 70 S CA . 26598 1 330 . 1 1 70 70 SER CB C 13 65.350 0.300 . 1 . . . . 70 S CB . 26598 1 331 . 1 1 70 70 SER N N 15 111.071 0.300 . 1 . . . . 70 S N . 26598 1 332 . 1 1 71 71 ILE H H 1 7.448 0.020 . 1 . . . . 71 I H . 26598 1 333 . 1 1 71 71 ILE C C 13 176.261 0.300 . 1 . . . . 71 I C . 26598 1 334 . 1 1 71 71 ILE CA C 13 56.004 0.300 . 1 . . . . 71 I CA . 26598 1 335 . 1 1 71 71 ILE CB C 13 38.647 0.300 . 1 . . . . 71 I CB . 26598 1 336 . 1 1 71 71 ILE N N 15 117.977 0.300 . 1 . . . . 71 I N . 26598 1 337 . 1 1 72 72 THR H H 1 8.523 0.020 . 1 . . . . 72 T H . 26598 1 338 . 1 1 72 72 THR C C 13 174.939 0.300 . 1 . . . . 72 T C . 26598 1 339 . 1 1 72 72 THR CA C 13 62.021 0.300 . 1 . . . . 72 T CA . 26598 1 340 . 1 1 72 72 THR CB C 13 68.943 0.300 . 1 . . . . 72 T CB . 26598 1 341 . 1 1 72 72 THR N N 15 120.850 0.300 . 1 . . . . 72 T N . 26598 1 342 . 1 1 73 73 VAL H H 1 9.426 0.020 . 1 . . . . 73 V H . 26598 1 343 . 1 1 73 73 VAL C C 13 173.263 0.300 . 1 . . . . 73 V C . 26598 1 344 . 1 1 73 73 VAL CA C 13 60.352 0.300 . 1 . . . . 73 V CA . 26598 1 345 . 1 1 73 73 VAL CB C 13 33.248 0.300 . 1 . . . . 73 V CB . 26598 1 346 . 1 1 73 73 VAL N N 15 130.226 0.300 . 1 . . . . 73 V N . 26598 1 347 . 1 1 74 74 ARG H H 1 9.235 0.020 . 1 . . . . 74 R H . 26598 1 348 . 1 1 74 74 ARG C C 13 173.923 0.300 . 1 . . . . 74 R C . 26598 1 349 . 1 1 74 74 ARG CA C 13 53.900 0.300 . 1 . . . . 74 R CA . 26598 1 350 . 1 1 74 74 ARG CB C 13 33.872 0.300 . 1 . . . . 74 R CB . 26598 1 351 . 1 1 74 74 ARG N N 15 128.038 0.300 . 1 . . . . 74 R N . 26598 1 352 . 1 1 75 75 ASP H H 1 9.247 0.020 . 1 . . . . 75 D H . 26598 1 353 . 1 1 75 75 ASP C C 13 175.175 0.300 . 1 . . . . 75 D C . 26598 1 354 . 1 1 75 75 ASP CA C 13 52.009 0.300 . 1 . . . . 75 D CA . 26598 1 355 . 1 1 75 75 ASP CB C 13 44.394 0.300 . 1 . . . . 75 D CB . 26598 1 356 . 1 1 75 75 ASP N N 15 123.687 0.300 . 1 . . . . 75 D N . 26598 1 357 . 1 1 76 76 ASN H H 1 7.655 0.020 . 1 . . . . 76 N H . 26598 1 358 . 1 1 76 76 ASN C C 13 176.781 0.300 . 1 . . . . 76 N C . 26598 1 359 . 1 1 76 76 ASN CA C 13 50.949 0.300 . 1 . . . . 76 N CA . 26598 1 360 . 1 1 76 76 ASN CB C 13 37.061 0.300 . 1 . . . . 76 N CB . 26598 1 361 . 1 1 76 76 ASN N N 15 118.333 0.300 . 1 . . . . 76 N N . 26598 1 362 . 1 1 77 77 GLY H H 1 8.883 0.020 . 1 . . . . 77 G H . 26598 1 363 . 1 1 77 77 GLY C C 13 173.593 0.300 . 1 . . . . 77 G C . 26598 1 364 . 1 1 77 77 GLY CA C 13 44.224 0.300 . 1 . . . . 77 G CA . 26598 1 365 . 1 1 77 77 GLY N N 15 105.647 0.300 . 1 . . . . 77 G N . 26598 1 366 . 1 1 78 78 ARG H H 1 9.352 0.020 . 1 . . . . 78 R H . 26598 1 367 . 1 1 78 78 ARG C C 13 178.410 0.300 . 1 . . . . 78 R C . 26598 1 368 . 1 1 78 78 ARG CA C 13 58.017 0.300 . 1 . . . . 78 R CA . 26598 1 369 . 1 1 78 78 ARG CB C 13 31.847 0.300 . 1 . . . . 78 R CB . 26598 1 370 . 1 1 78 78 ARG N N 15 118.033 0.300 . 1 . . . . 78 R N . 26598 1 371 . 1 1 79 79 GLY H H 1 8.443 0.020 . 1 . . . . 79 G H . 26598 1 372 . 1 1 79 79 GLY C C 13 172.034 0.300 . 1 . . . . 79 G C . 26598 1 373 . 1 1 79 79 GLY CA C 13 42.724 0.300 . 1 . . . . 79 G CA . 26598 1 374 . 1 1 79 79 GLY N N 15 106.471 0.300 . 1 . . . . 79 G N . 26598 1 375 . 1 1 80 80 ILE H H 1 5.735 0.020 . 1 . . . . 80 I H . 26598 1 376 . 1 1 80 80 ILE CA C 13 60.140 0.300 . 1 . . . . 80 I CA . 26598 1 377 . 1 1 80 80 ILE N N 15 124.046 0.300 . 1 . . . . 80 I N . 26598 1 378 . 1 1 81 81 PRO C C 13 174.967 0.300 . 1 . . . . 81 P C . 26598 1 379 . 1 1 81 81 PRO CA C 13 63.033 0.300 . 1 . . . . 81 P CA . 26598 1 380 . 1 1 81 81 PRO CB C 13 30.861 0.300 . 1 . . . . 81 P CB . 26598 1 381 . 1 1 82 82 VAL H H 1 7.135 0.020 . 1 . . . . 82 V H . 26598 1 382 . 1 1 82 82 VAL C C 13 175.742 0.300 . 1 . . . . 82 V C . 26598 1 383 . 1 1 82 82 VAL CA C 13 58.906 0.300 . 1 . . . . 82 V CA . 26598 1 384 . 1 1 82 82 VAL CB C 13 30.792 0.300 . 1 . . . . 82 V CB . 26598 1 385 . 1 1 82 82 VAL N N 15 108.737 0.300 . 1 . . . . 82 V N . 26598 1 386 . 1 1 83 83 ASP H H 1 7.462 0.020 . 1 . . . . 83 D H . 26598 1 387 . 1 1 83 83 ASP C C 13 175.386 0.300 . 1 . . . . 83 D C . 26598 1 388 . 1 1 83 83 ASP CA C 13 53.324 0.300 . 1 . . . . 83 D CA . 26598 1 389 . 1 1 83 83 ASP CB C 13 40.919 0.300 . 1 . . . . 83 D CB . 26598 1 390 . 1 1 83 83 ASP N N 15 119.925 0.300 . 1 . . . . 83 D N . 26598 1 391 . 1 1 84 84 ILE H H 1 8.454 0.020 . 1 . . . . 84 I H . 26598 1 392 . 1 1 84 84 ILE C C 13 176.142 0.300 . 1 . . . . 84 I C . 26598 1 393 . 1 1 84 84 ILE CA C 13 60.112 0.300 . 1 . . . . 84 I CA . 26598 1 394 . 1 1 84 84 ILE CB C 13 35.506 0.300 . 1 . . . . 84 I CB . 26598 1 395 . 1 1 84 84 ILE N N 15 121.930 0.300 . 1 . . . . 84 I N . 26598 1 396 . 1 1 85 85 HIS H H 1 8.506 0.020 . 1 . . . . 85 H H . 26598 1 397 . 1 1 85 85 HIS C C 13 176.581 0.300 . 1 . . . . 85 H C . 26598 1 398 . 1 1 85 85 HIS CA C 13 56.334 0.300 . 1 . . . . 85 H CA . 26598 1 399 . 1 1 85 85 HIS CB C 13 30.953 0.300 . 1 . . . . 85 H CB . 26598 1 400 . 1 1 85 85 HIS N N 15 131.132 0.300 . 1 . . . . 85 H N . 26598 1 401 . 1 1 86 86 LYS H H 1 8.579 0.020 . 1 . . . . 86 K H . 26598 1 402 . 1 1 86 86 LYS C C 13 177.583 0.300 . 1 . . . . 86 K C . 26598 1 403 . 1 1 86 86 LYS CA C 13 58.836 0.300 . 1 . . . . 86 K CA . 26598 1 404 . 1 1 86 86 LYS CB C 13 31.167 0.300 . 1 . . . . 86 K CB . 26598 1 405 . 1 1 86 86 LYS N N 15 127.556 0.300 . 1 . . . . 86 K N . 26598 1 406 . 1 1 87 87 GLU H H 1 8.653 0.020 . 1 . . . . 87 E H . 26598 1 407 . 1 1 87 87 GLU C C 13 178.127 0.300 . 1 . . . . 87 E C . 26598 1 408 . 1 1 87 87 GLU CA C 13 58.202 0.300 . 1 . . . . 87 E CA . 26598 1 409 . 1 1 87 87 GLU CB C 13 29.131 0.300 . 1 . . . . 87 E CB . 26598 1 410 . 1 1 87 87 GLU N N 15 118.199 0.300 . 1 . . . . 87 E N . 26598 1 411 . 1 1 88 88 GLU H H 1 8.748 0.020 . 1 . . . . 88 E H . 26598 1 412 . 1 1 88 88 GLU C C 13 178.316 0.300 . 1 . . . . 88 E C . 26598 1 413 . 1 1 88 88 GLU CA C 13 56.793 0.300 . 1 . . . . 88 E CA . 26598 1 414 . 1 1 88 88 GLU CB C 13 29.257 0.300 . 1 . . . . 88 E CB . 26598 1 415 . 1 1 88 88 GLU N N 15 117.673 0.300 . 1 . . . . 88 E N . 26598 1 416 . 1 1 89 89 GLY H H 1 8.279 0.020 . 1 . . . . 89 G H . 26598 1 417 . 1 1 89 89 GLY C C 13 173.168 0.300 . 1 . . . . 89 G C . 26598 1 418 . 1 1 89 89 GLY CA C 13 45.599 0.300 . 1 . . . . 89 G CA . 26598 1 419 . 1 1 89 89 GLY N N 15 105.898 0.300 . 1 . . . . 89 G N . 26598 1 420 . 1 1 90 90 VAL H H 1 6.786 0.020 . 1 . . . . 90 V H . 26598 1 421 . 1 1 90 90 VAL C C 13 174.892 0.300 . 1 . . . . 90 V C . 26598 1 422 . 1 1 90 90 VAL CA C 13 58.017 0.300 . 1 . . . . 90 V CA . 26598 1 423 . 1 1 90 90 VAL CB C 13 35.347 0.300 . 1 . . . . 90 V CB . 26598 1 424 . 1 1 90 90 VAL N N 15 110.028 0.300 . 1 . . . . 90 V N . 26598 1 425 . 1 1 91 91 SER H H 1 8.011 0.020 . 1 . . . . 91 S H . 26598 1 426 . 1 1 91 91 SER C C 13 173.947 0.300 . 1 . . . . 91 S C . 26598 1 427 . 1 1 91 91 SER CA C 13 58.619 0.300 . 1 . . . . 91 S CA . 26598 1 428 . 1 1 91 91 SER CB C 13 64.902 0.300 . 1 . . . . 91 S CB . 26598 1 429 . 1 1 91 91 SER N N 15 116.928 0.300 . 1 . . . . 91 S N . 26598 1 430 . 1 1 92 92 ALA H H 1 8.304 0.020 . 1 . . . . 92 A H . 26598 1 431 . 1 1 92 92 ALA C C 13 179.095 0.300 . 1 . . . . 92 A C . 26598 1 432 . 1 1 92 92 ALA CA C 13 54.705 0.300 . 1 . . . . 92 A CA . 26598 1 433 . 1 1 92 92 ALA CB C 13 16.231 0.300 . 1 . . . . 92 A CB . 26598 1 434 . 1 1 92 92 ALA N N 15 124.176 0.300 . 1 . . . . 92 A N . 26598 1 435 . 1 1 93 93 ALA H H 1 6.474 0.020 . 1 . . . . 93 A H . 26598 1 436 . 1 1 93 93 ALA C C 13 176.733 0.300 . 1 . . . . 93 A C . 26598 1 437 . 1 1 93 93 ALA CA C 13 54.192 0.300 . 1 . . . . 93 A CA . 26598 1 438 . 1 1 93 93 ALA CB C 13 17.788 0.300 . 1 . . . . 93 A CB . 26598 1 439 . 1 1 93 93 ALA N N 15 116.491 0.300 . 1 . . . . 93 A N . 26598 1 440 . 1 1 94 94 GLU H H 1 7.457 0.020 . 1 . . . . 94 E H . 26598 1 441 . 1 1 94 94 GLU C C 13 180.559 0.300 . 1 . . . . 94 E C . 26598 1 442 . 1 1 94 94 GLU CA C 13 58.783 0.300 . 1 . . . . 94 E CA . 26598 1 443 . 1 1 94 94 GLU CB C 13 27.846 0.300 . 1 . . . . 94 E CB . 26598 1 444 . 1 1 94 94 GLU N N 15 118.218 0.300 . 1 . . . . 94 E N . 26598 1 445 . 1 1 95 95 VAL H H 1 7.869 0.020 . 1 . . . . 95 V H . 26598 1 446 . 1 1 95 95 VAL C C 13 178.127 0.300 . 1 . . . . 95 V C . 26598 1 447 . 1 1 95 95 VAL CA C 13 66.950 0.300 . 1 . . . . 95 V CA . 26598 1 448 . 1 1 95 95 VAL CB C 13 29.882 0.300 . 1 . . . . 95 V CB . 26598 1 449 . 1 1 95 95 VAL N N 15 122.028 0.300 . 1 . . . . 95 V N . 26598 1 450 . 1 1 96 96 ILE H H 1 7.675 0.020 . 1 . . . . 96 I H . 26598 1 451 . 1 1 96 96 ILE C C 13 176.970 0.300 . 1 . . . . 96 I C . 26598 1 452 . 1 1 96 96 ILE CA C 13 62.648 0.300 . 1 . . . . 96 I CA . 26598 1 453 . 1 1 96 96 ILE CB C 13 36.204 0.300 . 1 . . . . 96 I CB . 26598 1 454 . 1 1 96 96 ILE N N 15 116.245 0.300 . 1 . . . . 96 I N . 26598 1 455 . 1 1 97 97 MET H H 1 7.252 0.020 . 1 . . . . 97 M H . 26598 1 456 . 1 1 97 97 MET C C 13 178.599 0.300 . 1 . . . . 97 M C . 26598 1 457 . 1 1 97 97 MET CA C 13 54.434 0.300 . 1 . . . . 97 M CA . 26598 1 458 . 1 1 97 97 MET CB C 13 30.289 0.300 . 1 . . . . 97 M CB . 26598 1 459 . 1 1 97 97 MET N N 15 113.922 0.300 . 1 . . . . 97 M N . 26598 1 460 . 1 1 98 98 THR H H 1 7.511 0.020 . 1 . . . . 98 T H . 26598 1 461 . 1 1 98 98 THR C C 13 173.379 0.300 . 1 . . . . 98 T C . 26598 1 462 . 1 1 98 98 THR CA C 13 61.387 0.300 . 1 . . . . 98 T CA . 26598 1 463 . 1 1 98 98 THR CB C 13 71.363 0.300 . 1 . . . . 98 T CB . 26598 1 464 . 1 1 98 98 THR N N 15 106.909 0.300 . 1 . . . . 98 T N . 26598 1 465 . 1 1 99 99 VAL H H 1 7.717 0.020 . 1 . . . . 99 V H . 26598 1 466 . 1 1 99 99 VAL C C 13 176.165 0.300 . 1 . . . . 99 V C . 26598 1 467 . 1 1 99 99 VAL CA C 13 61.757 0.300 . 1 . . . . 99 V CA . 26598 1 468 . 1 1 99 99 VAL CB C 13 31.622 0.300 . 1 . . . . 99 V CB . 26598 1 469 . 1 1 99 99 VAL N N 15 123.004 0.300 . 1 . . . . 99 V N . 26598 1 470 . 1 1 100 100 LEU H H 1 7.954 0.020 . 1 . . . . 100 L H . 26598 1 471 . 1 1 100 100 LEU C C 13 176.284 0.300 . 1 . . . . 100 L C . 26598 1 472 . 1 1 100 100 LEU CA C 13 56.425 0.300 . 1 . . . . 100 L CA . 26598 1 473 . 1 1 100 100 LEU CB C 13 41.140 0.300 . 1 . . . . 100 L CB . 26598 1 474 . 1 1 100 100 LEU N N 15 121.885 0.300 . 1 . . . . 100 L N . 26598 1 475 . 1 1 101 101 HIS H H 1 8.151 0.020 . 1 . . . . 101 H H . 26598 1 476 . 1 1 101 101 HIS C C 13 175.339 0.300 . 1 . . . . 101 H C . 26598 1 477 . 1 1 101 101 HIS CA C 13 55.839 0.300 . 1 . . . . 101 H CA . 26598 1 478 . 1 1 101 101 HIS CB C 13 29.203 0.300 . 1 . . . . 101 H CB . 26598 1 479 . 1 1 101 101 HIS N N 15 120.421 0.300 . 1 . . . . 101 H N . 26598 1 480 . 1 1 102 102 ALA H H 1 8.091 0.020 . 1 . . . . 102 A H . 26598 1 481 . 1 1 102 102 ALA C C 13 178.150 0.300 . 1 . . . . 102 A C . 26598 1 482 . 1 1 102 102 ALA CA C 13 52.648 0.300 . 1 . . . . 102 A CA . 26598 1 483 . 1 1 102 102 ALA CB C 13 18.511 0.300 . 1 . . . . 102 A CB . 26598 1 484 . 1 1 102 102 ALA N N 15 124.897 0.300 . 1 . . . . 102 A N . 26598 1 485 . 1 1 103 103 GLY H H 1 8.435 0.020 . 1 . . . . 103 G H . 26598 1 486 . 1 1 103 103 GLY C C 13 174.702 0.300 . 1 . . . . 103 G C . 26598 1 487 . 1 1 103 103 GLY CA C 13 45.076 0.300 . 1 . . . . 103 G CA . 26598 1 488 . 1 1 103 103 GLY N N 15 108.098 0.300 . 1 . . . . 103 G N . 26598 1 489 . 1 1 104 104 GLY H H 1 8.095 0.020 . 1 . . . . 104 G H . 26598 1 490 . 1 1 104 104 GLY C C 13 174.111 0.300 . 1 . . . . 104 G C . 26598 1 491 . 1 1 104 104 GLY CA C 13 44.881 0.300 . 1 . . . . 104 G CA . 26598 1 492 . 1 1 104 104 GLY N N 15 108.632 0.300 . 1 . . . . 104 G N . 26598 1 493 . 1 1 105 105 LYS H H 1 8.047 0.020 . 1 . . . . 105 K H . 26598 1 494 . 1 1 105 105 LYS C C 13 175.883 0.300 . 1 . . . . 105 K C . 26598 1 495 . 1 1 105 105 LYS CA C 13 55.798 0.300 . 1 . . . . 105 K CA . 26598 1 496 . 1 1 105 105 LYS CB C 13 31.905 0.300 . 1 . . . . 105 K CB . 26598 1 497 . 1 1 105 105 LYS N N 15 120.736 0.300 . 1 . . . . 105 K N . 26598 1 498 . 1 1 106 106 PHE H H 1 8.015 0.020 . 1 . . . . 106 F H . 26598 1 499 . 1 1 106 106 PHE C C 13 174.750 0.300 . 1 . . . . 106 F C . 26598 1 500 . 1 1 106 106 PHE CA C 13 56.986 0.300 . 1 . . . . 106 F CA . 26598 1 501 . 1 1 106 106 PHE CB C 13 39.311 0.300 . 1 . . . . 106 F CB . 26598 1 502 . 1 1 106 106 PHE N N 15 120.566 0.300 . 1 . . . . 106 F N . 26598 1 503 . 1 1 107 107 ASP H H 1 8.097 0.020 . 1 . . . . 107 D H . 26598 1 504 . 1 1 107 107 ASP C C 13 176.378 0.300 . 1 . . . . 107 D C . 26598 1 505 . 1 1 107 107 ASP CA C 13 53.258 0.300 . 1 . . . . 107 D CA . 26598 1 506 . 1 1 107 107 ASP CB C 13 40.937 0.300 . 1 . . . . 107 D CB . 26598 1 507 . 1 1 107 107 ASP N N 15 123.202 0.300 . 1 . . . . 107 D N . 26598 1 508 . 1 1 108 108 VAL H H 1 8.095 0.020 . 1 . . . . 108 V H . 26598 1 509 . 1 1 108 108 VAL C C 13 176.072 0.300 . 1 . . . . 108 V C . 26598 1 510 . 1 1 108 108 VAL CA C 13 62.769 0.300 . 1 . . . . 108 V CA . 26598 1 511 . 1 1 108 108 VAL CB C 13 31.086 0.300 . 1 . . . . 108 V CB . 26598 1 512 . 1 1 108 108 VAL N N 15 121.268 0.300 . 1 . . . . 108 V N . 26598 1 513 . 1 1 109 109 ASN H H 1 8.393 0.020 . 1 . . . . 109 N H . 26598 1 514 . 1 1 109 109 ASN C C 13 175.859 0.300 . 1 . . . . 109 N C . 26598 1 515 . 1 1 109 109 ASN CA C 13 53.858 0.300 . 1 . . . . 109 N CA . 26598 1 516 . 1 1 109 109 ASN CB C 13 38.260 0.300 . 1 . . . . 109 N CB . 26598 1 517 . 1 1 109 109 ASN N N 15 119.428 0.300 . 1 . . . . 109 N N . 26598 1 518 . 1 1 110 110 THR H H 1 7.743 0.020 . 1 . . . . 110 T H . 26598 1 519 . 1 1 110 110 THR C C 13 174.537 0.300 . 1 . . . . 110 T C . 26598 1 520 . 1 1 110 110 THR CA C 13 62.357 0.300 . 1 . . . . 110 T CA . 26598 1 521 . 1 1 110 110 THR CB C 13 69.109 0.300 . 1 . . . . 110 T CB . 26598 1 522 . 1 1 110 110 THR N N 15 113.810 0.300 . 1 . . . . 110 T N . 26598 1 523 . 1 1 111 111 TYR H H 1 7.934 0.020 . 1 . . . . 111 Y H . 26598 1 524 . 1 1 111 111 TYR C C 13 175.553 0.300 . 1 . . . . 111 Y C . 26598 1 525 . 1 1 111 111 TYR CA C 13 58.074 0.300 . 1 . . . . 111 Y CA . 26598 1 526 . 1 1 111 111 TYR CB C 13 37.490 0.300 . 1 . . . . 111 Y CB . 26598 1 527 . 1 1 111 111 TYR N N 15 121.849 0.300 . 1 . . . . 111 Y N . 26598 1 528 . 1 1 112 112 LYS H H 1 7.901 0.020 . 1 . . . . 112 K H . 26598 1 529 . 1 1 112 112 LYS C C 13 176.615 0.300 . 1 . . . . 112 K C . 26598 1 530 . 1 1 112 112 LYS CA C 13 55.867 0.300 . 1 . . . . 112 K CA . 26598 1 531 . 1 1 112 112 LYS CB C 13 32.162 0.300 . 1 . . . . 112 K CB . 26598 1 532 . 1 1 112 112 LYS N N 15 122.329 0.300 . 1 . . . . 112 K N . 26598 1 533 . 1 1 113 113 VAL H H 1 7.978 0.020 . 1 . . . . 113 V H . 26598 1 534 . 1 1 113 113 VAL C C 13 176.474 0.300 . 1 . . . . 113 V C . 26598 1 535 . 1 1 113 113 VAL CA C 13 62.232 0.300 . 1 . . . . 113 V CA . 26598 1 536 . 1 1 113 113 VAL CB C 13 31.791 0.300 . 1 . . . . 113 V CB . 26598 1 537 . 1 1 113 113 VAL N N 15 120.650 0.300 . 1 . . . . 113 V N . 26598 1 538 . 1 1 114 114 SER H H 1 8.224 0.020 . 1 . . . . 114 S H . 26598 1 539 . 1 1 114 114 SER C C 13 175.010 0.300 . 1 . . . . 114 S C . 26598 1 540 . 1 1 114 114 SER CA C 13 58.166 0.300 . 1 . . . . 114 S CA . 26598 1 541 . 1 1 114 114 SER CB C 13 63.452 0.300 . 1 . . . . 114 S CB . 26598 1 542 . 1 1 114 114 SER N N 15 118.111 0.300 . 1 . . . . 114 S N . 26598 1 543 . 1 1 115 115 GLY H H 1 8.273 0.020 . 1 . . . . 115 G H . 26598 1 544 . 1 1 115 115 GLY C C 13 174.490 0.300 . 1 . . . . 115 G C . 26598 1 545 . 1 1 115 115 GLY CA C 13 44.933 0.300 . 1 . . . . 115 G CA . 26598 1 546 . 1 1 115 115 GLY N N 15 111.223 0.300 . 1 . . . . 115 G N . 26598 1 547 . 1 1 116 116 GLY H H 1 8.100 0.020 . 1 . . . . 116 G H . 26598 1 548 . 1 1 116 116 GLY C C 13 173.428 0.300 . 1 . . . . 116 G C . 26598 1 549 . 1 1 116 116 GLY CA C 13 44.498 0.300 . 1 . . . . 116 G CA . 26598 1 550 . 1 1 116 116 GLY N N 15 108.700 0.300 . 1 . . . . 116 G N . 26598 1 551 . 1 1 117 117 LEU H H 1 8.085 0.020 . 1 . . . . 117 L H . 26598 1 552 . 1 1 117 117 LEU C C 13 176.146 0.300 . 1 . . . . 117 L C . 26598 1 553 . 1 1 117 117 LEU CA C 13 54.405 0.300 . 1 . . . . 117 L CA . 26598 1 554 . 1 1 117 117 LEU CB C 13 41.395 0.300 . 1 . . . . 117 L CB . 26598 1 555 . 1 1 117 117 LEU N N 15 121.591 0.300 . 1 . . . . 117 L N . 26598 1 556 . 1 1 118 118 HIS H H 1 8.408 0.020 . 1 . . . . 118 H H . 26598 1 557 . 1 1 118 118 HIS C C 13 175.292 0.300 . 1 . . . . 118 H C . 26598 1 558 . 1 1 118 118 HIS CA C 13 55.744 0.300 . 1 . . . . 118 H CA . 26598 1 559 . 1 1 118 118 HIS CB C 13 29.293 0.300 . 1 . . . . 118 H CB . 26598 1 560 . 1 1 118 118 HIS N N 15 119.640 0.300 . 1 . . . . 118 H N . 26598 1 561 . 1 1 119 119 GLY H H 1 8.778 0.020 . 1 . . . . 119 G H . 26598 1 562 . 1 1 119 119 GLY C C 13 174.797 0.300 . 1 . . . . 119 G C . 26598 1 563 . 1 1 119 119 GLY CA C 13 45.271 0.300 . 1 . . . . 119 G CA . 26598 1 564 . 1 1 119 119 GLY N N 15 112.010 0.300 . 1 . . . . 119 G N . 26598 1 565 . 1 1 120 120 VAL H H 1 8.447 0.020 . 1 . . . . 120 V H . 26598 1 566 . 1 1 120 120 VAL C C 13 176.425 0.300 . 1 . . . . 120 V C . 26598 1 567 . 1 1 120 120 VAL CA C 13 62.540 0.300 . 1 . . . . 120 V CA . 26598 1 568 . 1 1 120 120 VAL CB C 13 31.448 0.300 . 1 . . . . 120 V CB . 26598 1 569 . 1 1 120 120 VAL N N 15 122.010 0.300 . 1 . . . . 120 V N . 26598 1 570 . 1 1 121 121 GLY H H 1 8.464 0.020 . 1 . . . . 121 G H . 26598 1 571 . 1 1 121 121 GLY C C 13 175.128 0.300 . 1 . . . . 121 G C . 26598 1 572 . 1 1 121 121 GLY CA C 13 44.519 0.300 . 1 . . . . 121 G CA . 26598 1 573 . 1 1 121 121 GLY N N 15 110.519 0.300 . 1 . . . . 121 G N . 26598 1 574 . 1 1 122 122 VAL H H 1 8.275 0.020 . 1 . . . . 122 V H . 26598 1 575 . 1 1 122 122 VAL C C 13 176.497 0.300 . 1 . . . . 122 V C . 26598 1 576 . 1 1 122 122 VAL CA C 13 64.313 0.300 . 1 . . . . 122 V CA . 26598 1 577 . 1 1 122 122 VAL CB C 13 30.946 0.300 . 1 . . . . 122 V CB . 26598 1 578 . 1 1 122 122 VAL N N 15 116.371 0.300 . 1 . . . . 122 V N . 26598 1 579 . 1 1 123 123 SER H H 1 8.293 0.020 . 1 . . . . 123 S H . 26598 1 580 . 1 1 123 123 SER C C 13 176.969 0.300 . 1 . . . . 123 S C . 26598 1 581 . 1 1 123 123 SER CA C 13 60.265 0.300 . 1 . . . . 123 S CA . 26598 1 582 . 1 1 123 123 SER CB C 13 61.498 0.300 . 1 . . . . 123 S CB . 26598 1 583 . 1 1 123 123 SER N N 15 118.460 0.300 . 1 . . . . 123 S N . 26598 1 584 . 1 1 124 124 VAL H H 1 6.882 0.020 . 1 . . . . 124 V H . 26598 1 585 . 1 1 124 124 VAL C C 13 176.238 0.300 . 1 . . . . 124 V C . 26598 1 586 . 1 1 124 124 VAL CA C 13 65.656 0.300 . 1 . . . . 124 V CA . 26598 1 587 . 1 1 124 124 VAL CB C 13 30.194 0.300 . 1 . . . . 124 V CB . 26598 1 588 . 1 1 124 124 VAL N N 15 123.169 0.300 . 1 . . . . 124 V N . 26598 1 589 . 1 1 125 125 VAL H H 1 6.408 0.020 . 1 . . . . 125 V H . 26598 1 590 . 1 1 125 125 VAL C C 13 178.740 0.300 . 1 . . . . 125 V C . 26598 1 591 . 1 1 125 125 VAL CA C 13 64.428 0.300 . 1 . . . . 125 V CA . 26598 1 592 . 1 1 125 125 VAL CB C 13 29.997 0.300 . 1 . . . . 125 V CB . 26598 1 593 . 1 1 125 125 VAL N N 15 118.413 0.300 . 1 . . . . 125 V N . 26598 1 594 . 1 1 126 126 ASN H H 1 7.780 0.020 . 1 . . . . 126 N H . 26598 1 595 . 1 1 126 126 ASN C C 13 176.639 0.300 . 1 . . . . 126 N C . 26598 1 596 . 1 1 126 126 ASN CA C 13 54.786 0.300 . 1 . . . . 126 N CA . 26598 1 597 . 1 1 126 126 ASN CB C 13 37.557 0.300 . 1 . . . . 126 N CB . 26598 1 598 . 1 1 126 126 ASN N N 15 117.396 0.300 . 1 . . . . 126 N N . 26598 1 599 . 1 1 127 127 ALA H H 1 7.777 0.020 . 1 . . . . 127 A H . 26598 1 600 . 1 1 127 127 ALA C C 13 177.513 0.300 . 1 . . . . 127 A C . 26598 1 601 . 1 1 127 127 ALA CA C 13 54.286 0.300 . 1 . . . . 127 A CA . 26598 1 602 . 1 1 127 127 ALA CB C 13 17.799 0.300 . 1 . . . . 127 A CB . 26598 1 603 . 1 1 127 127 ALA N N 15 118.050 0.300 . 1 . . . . 127 A N . 26598 1 604 . 1 1 128 128 LEU H H 1 6.979 0.020 . 1 . . . . 128 L H . 26598 1 605 . 1 1 128 128 LEU C C 13 175.127 0.300 . 1 . . . . 128 L C . 26598 1 606 . 1 1 128 128 LEU CA C 13 53.275 0.300 . 1 . . . . 128 L CA . 26598 1 607 . 1 1 128 128 LEU CB C 13 39.510 0.300 . 1 . . . . 128 L CB . 26598 1 608 . 1 1 128 128 LEU N N 15 111.670 0.300 . 1 . . . . 128 L N . 26598 1 609 . 1 1 129 129 SER H H 1 7.580 0.020 . 1 . . . . 129 S H . 26598 1 610 . 1 1 129 129 SER C C 13 174.986 0.300 . 1 . . . . 129 S C . 26598 1 611 . 1 1 129 129 SER CA C 13 58.877 0.300 . 1 . . . . 129 S CA . 26598 1 612 . 1 1 129 129 SER CB C 13 63.422 0.300 . 1 . . . . 129 S CB . 26598 1 613 . 1 1 129 129 SER N N 15 117.521 0.300 . 1 . . . . 129 S N . 26598 1 614 . 1 1 130 130 HIS H H 1 8.580 0.020 . 1 . . . . 130 H H . 26598 1 615 . 1 1 130 130 HIS C C 13 175.101 0.300 . 1 . . . . 130 H C . 26598 1 616 . 1 1 130 130 HIS CA C 13 58.100 0.300 . 1 . . . . 130 H CA . 26598 1 617 . 1 1 130 130 HIS CB C 13 31.021 0.300 . 1 . . . . 130 H CB . 26598 1 618 . 1 1 130 130 HIS N N 15 125.802 0.300 . 1 . . . . 130 H N . 26598 1 619 . 1 1 131 131 GLU H H 1 6.733 0.020 . 1 . . . . 131 E H . 26598 1 620 . 1 1 131 131 GLU C C 13 173.309 0.300 . 1 . . . . 131 E C . 26598 1 621 . 1 1 131 131 GLU CA C 13 54.937 0.300 . 1 . . . . 131 E CA . 26598 1 622 . 1 1 131 131 GLU CB C 13 33.203 0.300 . 1 . . . . 131 E CB . 26598 1 623 . 1 1 131 131 GLU N N 15 115.719 0.300 . 1 . . . . 131 E N . 26598 1 624 . 1 1 132 132 LEU H H 1 8.461 0.020 . 1 . . . . 132 L H . 26598 1 625 . 1 1 132 132 LEU C C 13 174.304 0.300 . 1 . . . . 132 L C . 26598 1 626 . 1 1 132 132 LEU CA C 13 55.013 0.300 . 1 . . . . 132 L CA . 26598 1 627 . 1 1 132 132 LEU CB C 13 43.383 0.300 . 1 . . . . 132 L CB . 26598 1 628 . 1 1 132 132 LEU N N 15 129.086 0.300 . 1 . . . . 132 L N . 26598 1 629 . 1 1 133 133 ARG H H 1 9.921 0.020 . 1 . . . . 133 R H . 26598 1 630 . 1 1 133 133 ARG C C 13 173.522 0.300 . 1 . . . . 133 R C . 26598 1 631 . 1 1 133 133 ARG CA C 13 54.800 0.300 . 1 . . . . 133 R CA . 26598 1 632 . 1 1 133 133 ARG CB C 13 32.114 0.300 . 1 . . . . 133 R CB . 26598 1 633 . 1 1 133 133 ARG N N 15 127.483 0.300 . 1 . . . . 133 R N . 26598 1 634 . 1 1 134 134 LEU H H 1 9.239 0.020 . 1 . . . . 134 L H . 26598 1 635 . 1 1 134 134 LEU C C 13 174.136 0.300 . 1 . . . . 134 L C . 26598 1 636 . 1 1 134 134 LEU CA C 13 53.001 0.300 . 1 . . . . 134 L CA . 26598 1 637 . 1 1 134 134 LEU CB C 13 44.971 0.300 . 1 . . . . 134 L CB . 26598 1 638 . 1 1 134 134 LEU N N 15 133.252 0.300 . 1 . . . . 134 L N . 26598 1 639 . 1 1 135 135 THR H H 1 9.258 0.020 . 1 . . . . 135 T H . 26598 1 640 . 1 1 135 135 THR C C 13 173.879 0.300 . 1 . . . . 135 T C . 26598 1 641 . 1 1 135 135 THR CA C 13 61.543 0.300 . 1 . . . . 135 T CA . 26598 1 642 . 1 1 135 135 THR CB C 13 70.065 0.300 . 1 . . . . 135 T CB . 26598 1 643 . 1 1 135 135 THR N N 15 123.504 0.300 . 1 . . . . 135 T N . 26598 1 644 . 1 1 136 136 ILE H H 1 9.807 0.020 . 1 . . . . 136 I H . 26598 1 645 . 1 1 136 136 ILE C C 13 173.879 0.300 . 1 . . . . 136 I C . 26598 1 646 . 1 1 136 136 ILE CA C 13 59.661 0.300 . 1 . . . . 136 I CA . 26598 1 647 . 1 1 136 136 ILE CB C 13 42.221 0.300 . 1 . . . . 136 I CB . 26598 1 648 . 1 1 136 136 ILE N N 15 129.801 0.300 . 1 . . . . 136 I N . 26598 1 649 . 1 1 137 137 ARG H H 1 9.230 0.020 . 1 . . . . 137 R H . 26598 1 650 . 1 1 137 137 ARG C C 13 174.016 0.300 . 1 . . . . 137 R C . 26598 1 651 . 1 1 137 137 ARG CA C 13 54.324 0.300 . 1 . . . . 137 R CA . 26598 1 652 . 1 1 137 137 ARG CB C 13 28.488 0.300 . 1 . . . . 137 R CB . 26598 1 653 . 1 1 137 137 ARG N N 15 128.930 0.300 . 1 . . . . 137 R N . 26598 1 654 . 1 1 138 138 ARG H H 1 9.013 0.020 . 1 . . . . 138 R H . 26598 1 655 . 1 1 138 138 ARG C C 13 176.639 0.300 . 1 . . . . 138 R C . 26598 1 656 . 1 1 138 138 ARG CA C 13 56.034 0.300 . 1 . . . . 138 R CA . 26598 1 657 . 1 1 138 138 ARG CB C 13 32.681 0.300 . 1 . . . . 138 R CB . 26598 1 658 . 1 1 138 138 ARG N N 15 122.256 0.300 . 1 . . . . 138 R N . 26598 1 659 . 1 1 139 139 HIS H H 1 9.635 0.020 . 1 . . . . 139 H H . 26598 1 660 . 1 1 139 139 HIS C C 13 174.820 0.300 . 1 . . . . 139 H C . 26598 1 661 . 1 1 139 139 HIS CA C 13 56.011 0.300 . 1 . . . . 139 H CA . 26598 1 662 . 1 1 139 139 HIS CB C 13 27.088 0.300 . 1 . . . . 139 H CB . 26598 1 663 . 1 1 139 139 HIS N N 15 126.612 0.300 . 1 . . . . 139 H N . 26598 1 664 . 1 1 140 140 ASN H H 1 9.317 0.020 . 1 . . . . 140 N H . 26598 1 665 . 1 1 140 140 ASN C C 13 174.703 0.300 . 1 . . . . 140 N C . 26598 1 666 . 1 1 140 140 ASN CA C 13 55.632 0.300 . 1 . . . . 140 N CA . 26598 1 667 . 1 1 140 140 ASN CB C 13 36.525 0.300 . 1 . . . . 140 N CB . 26598 1 668 . 1 1 140 140 ASN N N 15 109.361 0.300 . 1 . . . . 140 N N . 26598 1 669 . 1 1 141 141 LYS H H 1 7.882 0.020 . 1 . . . . 141 K H . 26598 1 670 . 1 1 141 141 LYS C C 13 173.121 0.300 . 1 . . . . 141 K C . 26598 1 671 . 1 1 141 141 LYS CA C 13 53.771 0.300 . 1 . . . . 141 K CA . 26598 1 672 . 1 1 141 141 LYS N N 15 120.684 0.300 . 1 . . . . 141 K N . 26598 1 673 . 1 1 142 142 VAL H H 1 7.676 0.020 . 1 . . . . 142 V H . 26598 1 674 . 1 1 142 142 VAL C C 13 174.467 0.300 . 1 . . . . 142 V C . 26598 1 675 . 1 1 142 142 VAL CA C 13 60.225 0.300 . 1 . . . . 142 V CA . 26598 1 676 . 1 1 142 142 VAL CB C 13 31.463 0.300 . 1 . . . . 142 V CB . 26598 1 677 . 1 1 142 142 VAL N N 15 120.384 0.300 . 1 . . . . 142 V N . 26598 1 678 . 1 1 143 143 TRP H H 1 9.786 0.020 . 1 . . . . 143 W H . 26598 1 679 . 1 1 143 143 TRP C C 13 175.703 0.300 . 1 . . . . 143 W C . 26598 1 680 . 1 1 143 143 TRP CA C 13 54.190 0.300 . 1 . . . . 143 W CA . 26598 1 681 . 1 1 143 143 TRP CB C 13 31.275 0.300 . 1 . . . . 143 W CB . 26598 1 682 . 1 1 143 143 TRP N N 15 129.369 0.300 . 1 . . . . 143 W N . 26598 1 683 . 1 1 144 144 GLU H H 1 9.382 0.020 . 1 . . . . 144 E H . 26598 1 684 . 1 1 144 144 GLU C C 13 175.741 0.300 . 1 . . . . 144 E C . 26598 1 685 . 1 1 144 144 GLU CA C 13 53.837 0.300 . 1 . . . . 144 E CA . 26598 1 686 . 1 1 144 144 GLU CB C 13 34.934 0.300 . 1 . . . . 144 E CB . 26598 1 687 . 1 1 144 144 GLU N N 15 120.747 0.300 . 1 . . . . 144 E N . 26598 1 688 . 1 1 145 145 GLN H H 1 8.979 0.020 . 1 . . . . 145 Q H . 26598 1 689 . 1 1 145 145 GLN C C 13 172.034 0.300 . 1 . . . . 145 Q C . 26598 1 690 . 1 1 145 145 GLN CA C 13 56.878 0.300 . 1 . . . . 145 Q CA . 26598 1 691 . 1 1 145 145 GLN CB C 13 32.109 0.300 . 1 . . . . 145 Q CB . 26598 1 692 . 1 1 145 145 GLN N N 15 123.346 0.300 . 1 . . . . 145 Q N . 26598 1 693 . 1 1 146 146 VAL H H 1 5.380 0.020 . 1 . . . . 146 V H . 26598 1 694 . 1 1 146 146 VAL C C 13 172.647 0.300 . 1 . . . . 146 V C . 26598 1 695 . 1 1 146 146 VAL CA C 13 60.140 0.300 . 1 . . . . 146 V CA . 26598 1 696 . 1 1 146 146 VAL N N 15 124.046 0.300 . 1 . . . . 146 V N . 26598 1 697 . 1 1 147 147 TYR H H 1 9.174 0.020 . 1 . . . . 147 Y H . 26598 1 698 . 1 1 147 147 TYR C C 13 174.585 0.300 . 1 . . . . 147 Y C . 26598 1 699 . 1 1 147 147 TYR CA C 13 54.426 0.300 . 1 . . . . 147 Y CA . 26598 1 700 . 1 1 147 147 TYR CB C 13 41.776 0.300 . 1 . . . . 147 Y CB . 26598 1 701 . 1 1 147 147 TYR N N 15 125.369 0.300 . 1 . . . . 147 Y N . 26598 1 702 . 1 1 148 148 HIS H H 1 8.035 0.020 . 1 . . . . 148 H H . 26598 1 703 . 1 1 148 148 HIS C C 13 175.836 0.300 . 1 . . . . 148 H C . 26598 1 704 . 1 1 148 148 HIS CA C 13 54.397 0.300 . 1 . . . . 148 H CA . 26598 1 705 . 1 1 148 148 HIS CB C 13 31.060 0.300 . 1 . . . . 148 H CB . 26598 1 706 . 1 1 148 148 HIS N N 15 115.996 0.300 . 1 . . . . 148 H N . 26598 1 707 . 1 1 149 149 HIS H H 1 7.833 0.020 . 1 . . . . 149 H H . 26598 1 708 . 1 1 149 149 HIS C C 13 175.151 0.300 . 1 . . . . 149 H C . 26598 1 709 . 1 1 149 149 HIS CA C 13 57.415 0.300 . 1 . . . . 149 H CA . 26598 1 710 . 1 1 149 149 HIS CB C 13 27.159 0.300 . 1 . . . . 149 H CB . 26598 1 711 . 1 1 149 149 HIS N N 15 126.506 0.300 . 1 . . . . 149 H N . 26598 1 712 . 1 1 150 150 GLY H H 1 8.965 0.020 . 1 . . . . 150 G H . 26598 1 713 . 1 1 150 150 GLY C C 13 172.672 0.300 . 1 . . . . 150 G C . 26598 1 714 . 1 1 150 150 GLY CA C 13 44.129 0.300 . 1 . . . . 150 G CA . 26598 1 715 . 1 1 150 150 GLY N N 15 105.529 0.300 . 1 . . . . 150 G N . 26598 1 716 . 1 1 151 151 VAL H H 1 7.841 0.020 . 1 . . . . 151 V H . 26598 1 717 . 1 1 151 151 VAL CA C 13 59.264 0.300 . 1 . . . . 151 V CA . 26598 1 718 . 1 1 151 151 VAL CB C 13 32.150 0.300 . 1 . . . . 151 V CB . 26598 1 719 . 1 1 151 151 VAL N N 15 122.239 0.300 . 1 . . . . 151 V N . 26598 1 720 . 1 1 152 152 PRO C C 13 176.921 0.300 . 1 . . . . 152 P C . 26598 1 721 . 1 1 152 152 PRO CA C 13 62.242 0.300 . 1 . . . . 152 P CA . 26598 1 722 . 1 1 152 152 PRO CB C 13 30.810 0.300 . 1 . . . . 152 P CB . 26598 1 723 . 1 1 153 153 GLN H H 1 8.924 0.020 . 1 . . . . 153 Q H . 26598 1 724 . 1 1 153 153 GLN C C 13 174.797 0.300 . 1 . . . . 153 Q C . 26598 1 725 . 1 1 153 153 GLN CA C 13 55.707 0.300 . 1 . . . . 153 Q CA . 26598 1 726 . 1 1 153 153 GLN CB C 13 28.858 0.300 . 1 . . . . 153 Q CB . 26598 1 727 . 1 1 153 153 GLN N N 15 123.671 0.300 . 1 . . . . 153 Q N . 26598 1 728 . 1 1 154 154 PHE H H 1 7.035 0.020 . 1 . . . . 154 F H . 26598 1 729 . 1 1 154 154 PHE C C 13 172.530 0.300 . 1 . . . . 154 F C . 26598 1 730 . 1 1 154 154 PHE CA C 13 53.599 0.300 . 1 . . . . 154 F CA . 26598 1 731 . 1 1 154 154 PHE CB C 13 36.847 0.300 . 1 . . . . 154 F CB . 26598 1 732 . 1 1 154 154 PHE N N 15 113.703 0.300 . 1 . . . . 154 F N . 26598 1 733 . 1 1 155 155 PRO C C 13 175.457 0.300 . 1 . . . . 155 P C . 26598 1 734 . 1 1 155 155 PRO CA C 13 62.386 0.300 . 1 . . . . 155 P CA . 26598 1 735 . 1 1 155 155 PRO CB C 13 31.303 0.300 . 1 . . . . 155 P CB . 26598 1 736 . 1 1 156 156 LEU H H 1 7.910 0.020 . 1 . . . . 156 L H . 26598 1 737 . 1 1 156 156 LEU C C 13 177.111 0.300 . 1 . . . . 156 L C . 26598 1 738 . 1 1 156 156 LEU CA C 13 56.784 0.300 . 1 . . . . 156 L CA . 26598 1 739 . 1 1 156 156 LEU CB C 13 41.272 0.300 . 1 . . . . 156 L CB . 26598 1 740 . 1 1 156 156 LEU N N 15 124.188 0.300 . 1 . . . . 156 L N . 26598 1 741 . 1 1 157 157 ARG H H 1 8.820 0.020 . 1 . . . . 157 R H . 26598 1 742 . 1 1 157 157 ARG C C 13 174.160 0.300 . 1 . . . . 157 R C . 26598 1 743 . 1 1 157 157 ARG CA C 13 53.632 0.300 . 1 . . . . 157 R CA . 26598 1 744 . 1 1 157 157 ARG CB C 13 32.453 0.300 . 1 . . . . 157 R CB . 26598 1 745 . 1 1 157 157 ARG N N 15 126.068 0.300 . 1 . . . . 157 R N . 26598 1 746 . 1 1 158 158 GLU H H 1 8.608 0.020 . 1 . . . . 158 E H . 26598 1 747 . 1 1 158 158 GLU CA C 13 55.391 0.300 . 1 . . . . 158 E CA . 26598 1 748 . 1 1 158 158 GLU CB C 13 28.835 0.300 . 1 . . . . 158 E CB . 26598 1 749 . 1 1 158 158 GLU N N 15 125.436 0.300 . 1 . . . . 158 E N . 26598 1 750 . 1 1 159 159 VAL H H 1 9.079 0.020 . 1 . . . . 159 V H . 26598 1 751 . 1 1 159 159 VAL C C 13 175.906 0.300 . 1 . . . . 159 V C . 26598 1 752 . 1 1 159 159 VAL CA C 13 60.495 0.300 . 1 . . . . 159 V CA . 26598 1 753 . 1 1 159 159 VAL CB C 13 32.560 0.300 . 1 . . . . 159 V CB . 26598 1 754 . 1 1 159 159 VAL N N 15 119.203 0.300 . 1 . . . . 159 V N . 26598 1 755 . 1 1 160 160 GLY H H 1 7.215 0.020 . 1 . . . . 160 G H . 26598 1 756 . 1 1 160 160 GLY C C 13 171.515 0.300 . 1 . . . . 160 G C . 26598 1 757 . 1 1 160 160 GLY CA C 13 44.768 0.300 . 1 . . . . 160 G CA . 26598 1 758 . 1 1 160 160 GLY N N 15 108.583 0.300 . 1 . . . . 160 G N . 26598 1 759 . 1 1 161 161 GLU H H 1 8.414 0.020 . 1 . . . . 161 E H . 26598 1 760 . 1 1 161 161 GLU C C 13 174.986 0.300 . 1 . . . . 161 E C . 26598 1 761 . 1 1 161 161 GLU CA C 13 54.650 0.300 . 1 . . . . 161 E CA . 26598 1 762 . 1 1 161 161 GLU CB C 13 31.744 0.300 . 1 . . . . 161 E CB . 26598 1 763 . 1 1 161 161 GLU N N 15 119.720 0.300 . 1 . . . . 161 E N . 26598 1 764 . 1 1 162 162 THR H H 1 7.553 0.020 . 1 . . . . 162 T H . 26598 1 765 . 1 1 162 162 THR C C 13 171.137 0.300 . 1 . . . . 162 T C . 26598 1 766 . 1 1 162 162 THR CA C 13 60.176 0.300 . 1 . . . . 162 T CA . 26598 1 767 . 1 1 162 162 THR CB C 13 68.314 0.300 . 1 . . . . 162 T CB . 26598 1 768 . 1 1 162 162 THR N N 15 115.311 0.300 . 1 . . . . 162 T N . 26598 1 769 . 1 1 163 163 ASP H H 1 8.087 0.020 . 1 . . . . 163 D H . 26598 1 770 . 1 1 163 163 ASP C C 13 176.521 0.300 . 1 . . . . 163 D C . 26598 1 771 . 1 1 163 163 ASP CA C 13 53.199 0.300 . 1 . . . . 163 D CA . 26598 1 772 . 1 1 163 163 ASP CB C 13 40.937 0.300 . 1 . . . . 163 D CB . 26598 1 773 . 1 1 163 163 ASP N N 15 123.374 0.300 . 1 . . . . 163 D N . 26598 1 774 . 1 1 164 164 GLY H H 1 8.275 0.020 . 1 . . . . 164 G H . 26598 1 775 . 1 1 164 164 GLY C C 13 171.302 0.300 . 1 . . . . 164 G C . 26598 1 776 . 1 1 164 164 GLY CA C 13 43.686 0.300 . 1 . . . . 164 G CA . 26598 1 777 . 1 1 164 164 GLY N N 15 110.990 0.300 . 1 . . . . 164 G N . 26598 1 778 . 1 1 165 165 SER H H 1 7.851 0.020 . 1 . . . . 165 S H . 26598 1 779 . 1 1 165 165 SER C C 13 173.215 0.300 . 1 . . . . 165 S C . 26598 1 780 . 1 1 165 165 SER CA C 13 56.791 0.300 . 1 . . . . 165 S CA . 26598 1 781 . 1 1 165 165 SER CB C 13 66.958 0.300 . 1 . . . . 165 S CB . 26598 1 782 . 1 1 165 165 SER N N 15 111.519 0.300 . 1 . . . . 165 S N . 26598 1 783 . 1 1 166 166 GLY H H 1 8.781 0.020 . 1 . . . . 166 G H . 26598 1 784 . 1 1 166 166 GLY C C 13 172.861 0.300 . 1 . . . . 166 G C . 26598 1 785 . 1 1 166 166 GLY CA C 13 44.421 0.300 . 1 . . . . 166 G CA . 26598 1 786 . 1 1 166 166 GLY N N 15 110.291 0.300 . 1 . . . . 166 G N . 26598 1 787 . 1 1 167 167 THR H H 1 7.439 0.020 . 1 . . . . 167 T H . 26598 1 788 . 1 1 167 167 THR C C 13 171.680 0.300 . 1 . . . . 167 T C . 26598 1 789 . 1 1 167 167 THR CA C 13 62.786 0.300 . 1 . . . . 167 T CA . 26598 1 790 . 1 1 167 167 THR CB C 13 70.708 0.300 . 1 . . . . 167 T CB . 26598 1 791 . 1 1 167 167 THR N N 15 116.078 0.300 . 1 . . . . 167 T N . 26598 1 792 . 1 1 168 168 GLU H H 1 9.211 0.020 . 1 . . . . 168 E H . 26598 1 793 . 1 1 168 168 GLU C C 13 174.089 0.300 . 1 . . . . 168 E C . 26598 1 794 . 1 1 168 168 GLU CA C 13 54.205 0.300 . 1 . . . . 168 E CA . 26598 1 795 . 1 1 168 168 GLU CB C 13 33.042 0.300 . 1 . . . . 168 E CB . 26598 1 796 . 1 1 168 168 GLU N N 15 127.950 0.300 . 1 . . . . 168 E N . 26598 1 797 . 1 1 169 169 VAL H H 1 9.356 0.020 . 1 . . . . 169 V H . 26598 1 798 . 1 1 169 169 VAL C C 13 174.027 0.300 . 1 . . . . 169 V C . 26598 1 799 . 1 1 169 169 VAL CA C 13 60.626 0.300 . 1 . . . . 169 V CA . 26598 1 800 . 1 1 169 169 VAL CB C 13 34.295 0.300 . 1 . . . . 169 V CB . 26598 1 801 . 1 1 169 169 VAL N N 15 125.995 0.300 . 1 . . . . 169 V N . 26598 1 802 . 1 1 170 170 HIS H H 1 9.176 0.020 . 1 . . . . 170 H H . 26598 1 803 . 1 1 170 170 HIS C C 13 174.523 0.300 . 1 . . . . 170 H C . 26598 1 804 . 1 1 170 170 HIS CA C 13 52.949 0.300 . 1 . . . . 170 H CA . 26598 1 805 . 1 1 170 170 HIS CB C 13 31.576 0.300 . 1 . . . . 170 H CB . 26598 1 806 . 1 1 170 170 HIS N N 15 128.200 0.300 . 1 . . . . 170 H N . 26598 1 807 . 1 1 171 171 PHE H H 1 9.117 0.020 . 1 . . . . 171 F H . 26598 1 808 . 1 1 171 171 PHE C C 13 171.302 0.300 . 1 . . . . 171 F C . 26598 1 809 . 1 1 171 171 PHE CA C 13 55.190 0.300 . 1 . . . . 171 F CA . 26598 1 810 . 1 1 171 171 PHE CB C 13 41.475 0.300 . 1 . . . . 171 F CB . 26598 1 811 . 1 1 171 171 PHE N N 15 124.074 0.300 . 1 . . . . 171 F N . 26598 1 812 . 1 1 172 172 LYS H H 1 8.166 0.020 . 1 . . . . 172 K H . 26598 1 813 . 1 1 172 172 LYS C C 13 173.616 0.300 . 1 . . . . 172 K C . 26598 1 814 . 1 1 172 172 LYS CA C 13 51.510 0.300 . 1 . . . . 172 K CA . 26598 1 815 . 1 1 172 172 LYS CB C 13 33.124 0.300 . 1 . . . . 172 K CB . 26598 1 816 . 1 1 172 172 LYS N N 15 120.764 0.300 . 1 . . . . 172 K N . 26598 1 817 . 1 1 173 173 PRO C C 13 175.528 0.300 . 1 . . . . 173 P C . 26598 1 818 . 1 1 173 173 PRO CA C 13 62.361 0.300 . 1 . . . . 173 P CA . 26598 1 819 . 1 1 173 173 PRO CB C 13 31.882 0.300 . 1 . . . . 173 P CB . 26598 1 820 . 1 1 174 174 SER H H 1 9.332 0.020 . 1 . . . . 174 S H . 26598 1 821 . 1 1 174 174 SER C C 13 175.485 0.300 . 1 . . . . 174 S C . 26598 1 822 . 1 1 174 174 SER CA C 13 56.133 0.300 . 1 . . . . 174 S CA . 26598 1 823 . 1 1 174 174 SER CB C 13 63.700 0.300 . 1 . . . . 174 S CB . 26598 1 824 . 1 1 174 174 SER N N 15 116.744 0.300 . 1 . . . . 174 S N . 26598 1 825 . 1 1 175 175 PRO C C 13 176.638 0.300 . 1 . . . . 175 P C . 26598 1 826 . 1 1 175 175 PRO CA C 13 63.414 0.300 . 1 . . . . 175 P CA . 26598 1 827 . 1 1 175 175 PRO CB C 13 30.810 0.300 . 1 . . . . 175 P CB . 26598 1 828 . 1 1 176 176 GLU H H 1 7.915 0.020 . 1 . . . . 176 E H . 26598 1 829 . 1 1 176 176 GLU C C 13 176.946 0.300 . 1 . . . . 176 E C . 26598 1 830 . 1 1 176 176 GLU CA C 13 57.079 0.300 . 1 . . . . 176 E CA . 26598 1 831 . 1 1 176 176 GLU CB C 13 28.542 0.300 . 1 . . . . 176 E CB . 26598 1 832 . 1 1 176 176 GLU N N 15 117.564 0.300 . 1 . . . . 176 E N . 26598 1 833 . 1 1 177 177 THR H H 1 7.252 0.020 . 1 . . . . 177 T H . 26598 1 834 . 1 1 177 177 THR C C 13 173.050 0.300 . 1 . . . . 177 T C . 26598 1 835 . 1 1 177 177 THR CA C 13 64.588 0.300 . 1 . . . . 177 T CA . 26598 1 836 . 1 1 177 177 THR CB C 13 70.416 0.300 . 1 . . . . 177 T CB . 26598 1 837 . 1 1 177 177 THR N N 15 115.581 0.300 . 1 . . . . 177 T N . 26598 1 838 . 1 1 178 178 PHE H H 1 7.925 0.020 . 1 . . . . 178 F H . 26598 1 839 . 1 1 178 178 PHE C C 13 174.986 0.300 . 1 . . . . 178 F C . 26598 1 840 . 1 1 178 178 PHE CA C 13 56.937 0.300 . 1 . . . . 178 F CA . 26598 1 841 . 1 1 178 178 PHE CB C 13 40.133 0.300 . 1 . . . . 178 F CB . 26598 1 842 . 1 1 178 178 PHE N N 15 118.275 0.300 . 1 . . . . 178 F N . 26598 1 843 . 1 1 179 179 SER H H 1 8.049 0.020 . 1 . . . . 179 S H . 26598 1 844 . 1 1 179 179 SER C C 13 173.521 0.300 . 1 . . . . 179 S C . 26598 1 845 . 1 1 179 179 SER CA C 13 57.273 0.300 . 1 . . . . 179 S CA . 26598 1 846 . 1 1 179 179 SER CB C 13 64.151 0.300 . 1 . . . . 179 S CB . 26598 1 847 . 1 1 179 179 SER N N 15 115.690 0.300 . 1 . . . . 179 S N . 26598 1 848 . 1 1 180 180 ASN H H 1 8.244 0.020 . 1 . . . . 180 N H . 26598 1 849 . 1 1 180 180 ASN C C 13 175.552 0.300 . 1 . . . . 180 N C . 26598 1 850 . 1 1 180 180 ASN CA C 13 53.014 0.300 . 1 . . . . 180 N CA . 26598 1 851 . 1 1 180 180 ASN CB C 13 37.707 0.300 . 1 . . . . 180 N CB . 26598 1 852 . 1 1 180 180 ASN N N 15 117.438 0.300 . 1 . . . . 180 N N . 26598 1 853 . 1 1 181 181 ILE H H 1 8.465 0.020 . 1 . . . . 181 I H . 26598 1 854 . 1 1 181 181 ILE C C 13 174.278 0.300 . 1 . . . . 181 I C . 26598 1 855 . 1 1 181 181 ILE CA C 13 62.011 0.300 . 1 . . . . 181 I CA . 26598 1 856 . 1 1 181 181 ILE CB C 13 35.680 0.300 . 1 . . . . 181 I CB . 26598 1 857 . 1 1 181 181 ILE N N 15 121.351 0.300 . 1 . . . . 181 I N . 26598 1 858 . 1 1 182 182 HIS H H 1 6.616 0.020 . 1 . . . . 182 H H . 26598 1 859 . 1 1 182 182 HIS C C 13 173.735 0.300 . 1 . . . . 182 H C . 26598 1 860 . 1 1 182 182 HIS CA C 13 54.093 0.300 . 1 . . . . 182 H CA . 26598 1 861 . 1 1 182 182 HIS CB C 13 29.260 0.300 . 1 . . . . 182 H CB . 26598 1 862 . 1 1 182 182 HIS N N 15 124.471 0.300 . 1 . . . . 182 H N . 26598 1 863 . 1 1 183 183 PHE H H 1 9.178 0.020 . 1 . . . . 183 F H . 26598 1 864 . 1 1 183 183 PHE C C 13 176.899 0.300 . 1 . . . . 183 F C . 26598 1 865 . 1 1 183 183 PHE CA C 13 59.310 0.300 . 1 . . . . 183 F CA . 26598 1 866 . 1 1 183 183 PHE CB C 13 39.927 0.300 . 1 . . . . 183 F CB . 26598 1 867 . 1 1 183 183 PHE N N 15 126.140 0.300 . 1 . . . . 183 F N . 26598 1 868 . 1 1 184 184 SER H H 1 12.516 0.020 . 1 . . . . 184 S H . 26598 1 869 . 1 1 184 184 SER C C 13 175.647 0.300 . 1 . . . . 184 S C . 26598 1 870 . 1 1 184 184 SER CA C 13 55.403 0.300 . 1 . . . . 184 S CA . 26598 1 871 . 1 1 184 184 SER CB C 13 63.422 0.300 . 1 . . . . 184 S CB . 26598 1 872 . 1 1 184 184 SER N N 15 123.482 0.300 . 1 . . . . 184 S N . 26598 1 873 . 1 1 185 185 TRP H H 1 9.380 0.020 . 1 . . . . 185 W H . 26598 1 874 . 1 1 185 185 TRP C C 13 176.183 0.300 . 1 . . . . 185 W C . 26598 1 875 . 1 1 185 185 TRP CA C 13 61.394 0.300 . 1 . . . . 185 W CA . 26598 1 876 . 1 1 185 185 TRP CB C 13 28.318 0.300 . 1 . . . . 185 W CB . 26598 1 877 . 1 1 185 185 TRP N N 15 130.236 0.300 . 1 . . . . 185 W N . 26598 1 878 . 1 1 186 186 ASP H H 1 8.171 0.020 . 1 . . . . 186 D H . 26598 1 879 . 1 1 186 186 ASP C C 13 179.260 0.300 . 1 . . . . 186 D C . 26598 1 880 . 1 1 186 186 ASP CA C 13 57.428 0.300 . 1 . . . . 186 D CA . 26598 1 881 . 1 1 186 186 ASP CB C 13 40.186 0.300 . 1 . . . . 186 D CB . 26598 1 882 . 1 1 186 186 ASP N N 15 115.265 0.300 . 1 . . . . 186 D N . 26598 1 883 . 1 1 187 187 ILE H H 1 7.501 0.020 . 1 . . . . 187 I H . 26598 1 884 . 1 1 187 187 ILE C C 13 179.189 0.300 . 1 . . . . 187 I C . 26598 1 885 . 1 1 187 187 ILE CA C 13 64.333 0.300 . 1 . . . . 187 I CA . 26598 1 886 . 1 1 187 187 ILE CB C 13 36.954 0.300 . 1 . . . . 187 I CB . 26598 1 887 . 1 1 187 187 ILE N N 15 120.425 0.300 . 1 . . . . 187 I N . 26598 1 888 . 1 1 188 188 LEU H H 1 7.505 0.020 . 1 . . . . 188 L H . 26598 1 889 . 1 1 188 188 LEU C C 13 177.725 0.300 . 1 . . . . 188 L C . 26598 1 890 . 1 1 188 188 LEU CA C 13 57.949 0.300 . 1 . . . . 188 L CA . 26598 1 891 . 1 1 188 188 LEU CB C 13 40.868 0.300 . 1 . . . . 188 L CB . 26598 1 892 . 1 1 188 188 LEU N N 15 118.516 0.300 . 1 . . . . 188 L N . 26598 1 893 . 1 1 189 189 ALA H H 1 9.082 0.020 . 1 . . . . 189 A H . 26598 1 894 . 1 1 189 189 ALA C C 13 179.012 0.300 . 1 . . . . 189 A C . 26598 1 895 . 1 1 189 189 ALA CA C 13 54.565 0.300 . 1 . . . . 189 A CA . 26598 1 896 . 1 1 189 189 ALA CB C 13 16.916 0.300 . 1 . . . . 189 A CB . 26598 1 897 . 1 1 189 189 ALA N N 15 120.621 0.300 . 1 . . . . 189 A N . 26598 1 898 . 1 1 190 190 LYS H H 1 7.488 0.020 . 1 . . . . 190 K H . 26598 1 899 . 1 1 190 190 LYS C C 13 178.908 0.300 . 1 . . . . 190 K C . 26598 1 900 . 1 1 190 190 LYS CA C 13 59.293 0.300 . 1 . . . . 190 K CA . 26598 1 901 . 1 1 190 190 LYS CB C 13 31.506 0.300 . 1 . . . . 190 K CB . 26598 1 902 . 1 1 190 190 LYS N N 15 117.243 0.300 . 1 . . . . 190 K N . 26598 1 903 . 1 1 191 191 ARG H H 1 6.790 0.020 . 1 . . . . 191 R H . 26598 1 904 . 1 1 191 191 ARG C C 13 178.127 0.300 . 1 . . . . 191 R C . 26598 1 905 . 1 1 191 191 ARG CA C 13 56.446 0.300 . 1 . . . . 191 R CA . 26598 1 906 . 1 1 191 191 ARG CB C 13 28.810 0.300 . 1 . . . . 191 R CB . 26598 1 907 . 1 1 191 191 ARG N N 15 117.823 0.300 . 1 . . . . 191 R N . 26598 1 908 . 1 1 192 192 ILE H H 1 8.363 0.020 . 1 . . . . 192 I H . 26598 1 909 . 1 1 192 192 ILE C C 13 177.466 0.300 . 1 . . . . 192 I C . 26598 1 910 . 1 1 192 192 ILE CA C 13 64.643 0.300 . 1 . . . . 192 I CA . 26598 1 911 . 1 1 192 192 ILE CB C 13 35.580 0.300 . 1 . . . . 192 I CB . 26598 1 912 . 1 1 192 192 ILE N N 15 119.754 0.300 . 1 . . . . 192 I N . 26598 1 913 . 1 1 193 193 ARG H H 1 8.048 0.020 . 1 . . . . 193 R H . 26598 1 914 . 1 1 193 193 ARG C C 13 179.125 0.300 . 1 . . . . 193 R C . 26598 1 915 . 1 1 193 193 ARG CA C 13 59.567 0.300 . 1 . . . . 193 R CA . 26598 1 916 . 1 1 193 193 ARG CB C 13 28.481 0.300 . 1 . . . . 193 R CB . 26598 1 917 . 1 1 193 193 ARG N N 15 120.764 0.300 . 1 . . . . 193 R N . 26598 1 918 . 1 1 194 194 GLU H H 1 7.024 0.020 . 1 . . . . 194 E H . 26598 1 919 . 1 1 194 194 GLU C C 13 179.165 0.300 . 1 . . . . 194 E C . 26598 1 920 . 1 1 194 194 GLU CA C 13 58.776 0.300 . 1 . . . . 194 E CA . 26598 1 921 . 1 1 194 194 GLU CB C 13 28.481 0.300 . 1 . . . . 194 E CB . 26598 1 922 . 1 1 194 194 GLU N N 15 118.771 0.300 . 1 . . . . 194 E N . 26598 1 923 . 1 1 195 195 LEU H H 1 8.141 0.020 . 1 . . . . 195 L H . 26598 1 924 . 1 1 195 195 LEU C C 13 179.945 0.300 . 1 . . . . 195 L C . 26598 1 925 . 1 1 195 195 LEU CA C 13 56.874 0.300 . 1 . . . . 195 L CA . 26598 1 926 . 1 1 195 195 LEU CB C 13 41.328 0.300 . 1 . . . . 195 L CB . 26598 1 927 . 1 1 195 195 LEU N N 15 119.102 0.300 . 1 . . . . 195 L N . 26598 1 928 . 1 1 196 196 SER H H 1 8.500 0.020 . 1 . . . . 196 S H . 26598 1 929 . 1 1 196 196 SER C C 13 175.504 0.300 . 1 . . . . 196 S C . 26598 1 930 . 1 1 196 196 SER CA C 13 60.878 0.300 . 1 . . . . 196 S CA . 26598 1 931 . 1 1 196 196 SER CB C 13 62.498 0.300 . 1 . . . . 196 S CB . 26598 1 932 . 1 1 196 196 SER N N 15 116.441 0.300 . 1 . . . . 196 S N . 26598 1 933 . 1 1 197 197 PHE H H 1 7.280 0.020 . 1 . . . . 197 F H . 26598 1 934 . 1 1 197 197 PHE C C 13 176.852 0.300 . 1 . . . . 197 F C . 26598 1 935 . 1 1 197 197 PHE CA C 13 59.096 0.300 . 1 . . . . 197 F CA . 26598 1 936 . 1 1 197 197 PHE CB C 13 38.133 0.300 . 1 . . . . 197 F CB . 26598 1 937 . 1 1 197 197 PHE N N 15 120.100 0.300 . 1 . . . . 197 F N . 26598 1 938 . 1 1 198 198 LEU H H 1 7.450 0.020 . 1 . . . . 198 L H . 26598 1 939 . 1 1 198 198 LEU C C 13 176.921 0.300 . 1 . . . . 198 L C . 26598 1 940 . 1 1 198 198 LEU CA C 13 55.364 0.300 . 1 . . . . 198 L CA . 26598 1 941 . 1 1 198 198 LEU CB C 13 41.914 0.300 . 1 . . . . 198 L CB . 26598 1 942 . 1 1 198 198 LEU N N 15 117.345 0.300 . 1 . . . . 198 L N . 26598 1 943 . 1 1 199 199 ASN H H 1 7.490 0.020 . 1 . . . . 199 N H . 26598 1 944 . 1 1 199 199 ASN C C 13 173.450 0.300 . 1 . . . . 199 N C . 26598 1 945 . 1 1 199 199 ASN CA C 13 51.758 0.300 . 1 . . . . 199 N CA . 26598 1 946 . 1 1 199 199 ASN CB C 13 38.668 0.300 . 1 . . . . 199 N CB . 26598 1 947 . 1 1 199 199 ASN N N 15 118.739 0.300 . 1 . . . . 199 N N . 26598 1 948 . 1 1 200 200 SER H H 1 8.054 0.020 . 1 . . . . 200 S H . 26598 1 949 . 1 1 200 200 SER C C 13 175.600 0.300 . 1 . . . . 200 S C . 26598 1 950 . 1 1 200 200 SER CA C 13 59.572 0.300 . 1 . . . . 200 S CA . 26598 1 951 . 1 1 200 200 SER CB C 13 63.400 0.300 . 1 . . . . 200 S CB . 26598 1 952 . 1 1 200 200 SER N N 15 115.820 0.300 . 1 . . . . 200 S N . 26598 1 953 . 1 1 201 201 GLY H H 1 8.718 0.020 . 1 . . . . 201 G H . 26598 1 954 . 1 1 201 201 GLY C C 13 173.522 0.300 . 1 . . . . 201 G C . 26598 1 955 . 1 1 201 201 GLY CA C 13 44.911 0.300 . 1 . . . . 201 G CA . 26598 1 956 . 1 1 201 201 GLY N N 15 111.872 0.300 . 1 . . . . 201 G N . 26598 1 957 . 1 1 202 202 VAL H H 1 7.497 0.020 . 1 . . . . 202 V H . 26598 1 958 . 1 1 202 202 VAL C C 13 174.585 0.300 . 1 . . . . 202 V C . 26598 1 959 . 1 1 202 202 VAL CA C 13 60.300 0.300 . 1 . . . . 202 V CA . 26598 1 960 . 1 1 202 202 VAL CB C 13 32.239 0.300 . 1 . . . . 202 V CB . 26598 1 961 . 1 1 202 202 VAL N N 15 121.131 0.300 . 1 . . . . 202 V N . 26598 1 962 . 1 1 203 203 GLY H H 1 8.170 0.020 . 1 . . . . 203 G H . 26598 1 963 . 1 1 203 203 GLY C C 13 172.436 0.300 . 1 . . . . 203 G C . 26598 1 964 . 1 1 203 203 GLY CA C 13 44.325 0.300 . 1 . . . . 203 G CA . 26598 1 965 . 1 1 203 203 GLY N N 15 115.121 0.300 . 1 . . . . 203 G N . 26598 1 966 . 1 1 204 204 ILE H H 1 8.923 0.020 . 1 . . . . 204 I H . 26598 1 967 . 1 1 204 204 ILE C C 13 173.735 0.300 . 1 . . . . 204 I C . 26598 1 968 . 1 1 204 204 ILE CA C 13 59.840 0.300 . 1 . . . . 204 I CA . 26598 1 969 . 1 1 204 204 ILE CB C 13 38.091 0.300 . 1 . . . . 204 I CB . 26598 1 970 . 1 1 204 204 ILE N N 15 125.656 0.300 . 1 . . . . 204 I N . 26598 1 971 . 1 1 205 205 LEU H H 1 9.154 0.020 . 1 . . . . 205 L H . 26598 1 972 . 1 1 205 205 LEU C C 13 173.967 0.300 . 1 . . . . 205 L C . 26598 1 973 . 1 1 205 205 LEU CA C 13 53.446 0.300 . 1 . . . . 205 L CA . 26598 1 974 . 1 1 205 205 LEU CB C 13 43.673 0.300 . 1 . . . . 205 L CB . 26598 1 975 . 1 1 205 205 LEU N N 15 132.331 0.300 . 1 . . . . 205 L N . 26598 1 976 . 1 1 206 206 LEU H H 1 9.051 0.020 . 1 . . . . 206 L H . 26598 1 977 . 1 1 206 206 LEU C C 13 174.164 0.300 . 1 . . . . 206 L C . 26598 1 978 . 1 1 206 206 LEU CA C 13 52.855 0.300 . 1 . . . . 206 L CA . 26598 1 979 . 1 1 206 206 LEU CB C 13 43.904 0.300 . 1 . . . . 206 L CB . 26598 1 980 . 1 1 206 206 LEU N N 15 130.456 0.300 . 1 . . . . 206 L N . 26598 1 981 . 1 1 207 207 ARG H H 1 9.110 0.020 . 1 . . . . 207 R H . 26598 1 982 . 1 1 207 207 ARG C C 13 173.593 0.300 . 1 . . . . 207 R C . 26598 1 983 . 1 1 207 207 ARG CA C 13 54.231 0.300 . 1 . . . . 207 R CA . 26598 1 984 . 1 1 207 207 ARG CB C 13 32.525 0.300 . 1 . . . . 207 R CB . 26598 1 985 . 1 1 207 207 ARG N N 15 126.083 0.300 . 1 . . . . 207 R N . 26598 1 986 . 1 1 208 208 ASP H H 1 9.397 0.020 . 1 . . . . 208 D H . 26598 1 987 . 1 1 208 208 ASP C C 13 177.327 0.300 . 1 . . . . 208 D C . 26598 1 988 . 1 1 208 208 ASP CA C 13 51.501 0.300 . 1 . . . . 208 D CA . 26598 1 989 . 1 1 208 208 ASP CB C 13 42.515 0.300 . 1 . . . . 208 D CB . 26598 1 990 . 1 1 208 208 ASP N N 15 125.188 0.300 . 1 . . . . 208 D N . 26598 1 991 . 1 1 209 209 GLU H H 1 9.385 0.020 . 1 . . . . 209 E H . 26598 1 992 . 1 1 209 209 GLU C C 13 177.961 0.300 . 1 . . . . 209 E C . 26598 1 993 . 1 1 209 209 GLU CA C 13 57.592 0.300 . 1 . . . . 209 E CA . 26598 1 994 . 1 1 209 209 GLU CB C 13 29.176 0.300 . 1 . . . . 209 E CB . 26598 1 995 . 1 1 209 209 GLU N N 15 124.187 0.300 . 1 . . . . 209 E N . 26598 1 996 . 1 1 210 210 ARG H H 1 8.689 0.020 . 1 . . . . 210 R H . 26598 1 997 . 1 1 210 210 ARG C C 13 178.316 0.300 . 1 . . . . 210 R C . 26598 1 998 . 1 1 210 210 ARG CA C 13 57.712 0.300 . 1 . . . . 210 R CA . 26598 1 999 . 1 1 210 210 ARG CB C 13 27.897 0.300 . 1 . . . . 210 R CB . 26598 1 1000 . 1 1 210 210 ARG N N 15 116.971 0.300 . 1 . . . . 210 R N . 26598 1 1001 . 1 1 211 211 THR H H 1 6.640 0.020 . 1 . . . . 211 T H . 26598 1 1002 . 1 1 211 211 THR C C 13 176.072 0.300 . 1 . . . . 211 T C . 26598 1 1003 . 1 1 211 211 THR CA C 13 60.029 0.300 . 1 . . . . 211 T CA . 26598 1 1004 . 1 1 211 211 THR CB C 13 70.466 0.300 . 1 . . . . 211 T CB . 26598 1 1005 . 1 1 211 211 THR N N 15 102.602 0.300 . 1 . . . . 211 T N . 26598 1 1006 . 1 1 212 212 GLY H H 1 8.340 0.020 . 1 . . . . 212 G H . 26598 1 1007 . 1 1 212 212 GLY C C 13 173.451 0.300 . 1 . . . . 212 G C . 26598 1 1008 . 1 1 212 212 GLY CA C 13 45.140 0.300 . 1 . . . . 212 G CA . 26598 1 1009 . 1 1 212 212 GLY N N 15 112.600 0.300 . 1 . . . . 212 G N . 26598 1 1010 . 1 1 213 213 LYS H H 1 7.484 0.020 . 1 . . . . 213 K H . 26598 1 1011 . 1 1 213 213 LYS C C 13 174.703 0.300 . 1 . . . . 213 K C . 26598 1 1012 . 1 1 213 213 LYS CA C 13 56.129 0.300 . 1 . . . . 213 K CA . 26598 1 1013 . 1 1 213 213 LYS CB C 13 32.989 0.300 . 1 . . . . 213 K CB . 26598 1 1014 . 1 1 213 213 LYS N N 15 122.729 0.300 . 1 . . . . 213 K N . 26598 1 1015 . 1 1 214 214 GLU H H 1 8.133 0.020 . 1 . . . . 214 E H . 26598 1 1016 . 1 1 214 214 GLU C C 13 174.986 0.300 . 1 . . . . 214 E C . 26598 1 1017 . 1 1 214 214 GLU CA C 13 54.503 0.300 . 1 . . . . 214 E CA . 26598 1 1018 . 1 1 214 214 GLU CB C 13 32.793 0.300 . 1 . . . . 214 E CB . 26598 1 1019 . 1 1 214 214 GLU N N 15 121.685 0.300 . 1 . . . . 214 E N . 26598 1 1020 . 1 1 215 215 GLU H H 1 9.301 0.020 . 1 . . . . 215 E H . 26598 1 1021 . 1 1 215 215 GLU C C 13 172.200 0.300 . 1 . . . . 215 E C . 26598 1 1022 . 1 1 215 215 GLU CA C 13 56.173 0.300 . 1 . . . . 215 E CA . 26598 1 1023 . 1 1 215 215 GLU CB C 13 33.042 0.300 . 1 . . . . 215 E CB . 26598 1 1024 . 1 1 215 215 GLU N N 15 125.616 0.300 . 1 . . . . 215 E N . 26598 1 1025 . 1 1 216 216 LEU H H 1 8.342 0.020 . 1 . . . . 216 L H . 26598 1 1026 . 1 1 216 216 LEU C C 13 175.481 0.300 . 1 . . . . 216 L C . 26598 1 1027 . 1 1 216 216 LEU CA C 13 53.247 0.300 . 1 . . . . 216 L CA . 26598 1 1028 . 1 1 216 216 LEU CB C 13 41.830 0.300 . 1 . . . . 216 L CB . 26598 1 1029 . 1 1 216 216 LEU N N 15 127.659 0.300 . 1 . . . . 216 L N . 26598 1 1030 . 1 1 217 217 PHE H H 1 9.528 0.020 . 1 . . . . 217 F H . 26598 1 1031 . 1 1 217 217 PHE C C 13 173.670 0.300 . 1 . . . . 217 F C . 26598 1 1032 . 1 1 217 217 PHE CA C 13 56.860 0.300 . 1 . . . . 217 F CA . 26598 1 1033 . 1 1 217 217 PHE CB C 13 38.347 0.300 . 1 . . . . 217 F CB . 26598 1 1034 . 1 1 217 217 PHE N N 15 130.289 0.300 . 1 . . . . 217 F N . 26598 1 1035 . 1 1 218 218 LYS H H 1 8.215 0.020 . 1 . . . . 218 K H . 26598 1 1036 . 1 1 218 218 LYS C C 13 173.947 0.300 . 1 . . . . 218 K C . 26598 1 1037 . 1 1 218 218 LYS CA C 13 55.600 0.300 . 1 . . . . 218 K CA . 26598 1 1038 . 1 1 218 218 LYS CB C 13 34.125 0.300 . 1 . . . . 218 K CB . 26598 1 1039 . 1 1 218 218 LYS N N 15 124.019 0.300 . 1 . . . . 218 K N . 26598 1 1040 . 1 1 219 219 TYR H H 1 9.397 0.020 . 1 . . . . 219 Y H . 26598 1 1041 . 1 1 219 219 TYR C C 13 175.199 0.300 . 1 . . . . 219 Y C . 26598 1 1042 . 1 1 219 219 TYR CA C 13 57.007 0.300 . 1 . . . . 219 Y CA . 26598 1 1043 . 1 1 219 219 TYR CB C 13 38.984 0.300 . 1 . . . . 219 Y CB . 26598 1 1044 . 1 1 219 219 TYR N N 15 129.487 0.300 . 1 . . . . 219 Y N . 26598 1 1045 . 1 1 220 220 GLU H H 1 8.339 0.020 . 1 . . . . 220 E H . 26598 1 1046 . 1 1 220 220 GLU C C 13 176.190 0.300 . 1 . . . . 220 E C . 26598 1 1047 . 1 1 220 220 GLU CA C 13 55.167 0.300 . 1 . . . . 220 E CA . 26598 1 1048 . 1 1 220 220 GLU CB C 13 29.667 0.300 . 1 . . . . 220 E CB . 26598 1 1049 . 1 1 220 220 GLU N N 15 126.110 0.300 . 1 . . . . 220 E N . 26598 1 1050 . 1 1 221 221 GLY H H 1 6.983 0.020 . 1 . . . . 221 G H . 26598 1 1051 . 1 1 221 221 GLY C C 13 174.254 0.300 . 1 . . . . 221 G C . 26598 1 1052 . 1 1 221 221 GLY CA C 13 45.007 0.300 . 1 . . . . 221 G CA . 26598 1 1053 . 1 1 221 221 GLY N N 15 108.643 0.300 . 1 . . . . 221 G N . 26598 1 1054 . 1 1 222 222 GLY H H 1 8.219 0.020 . 1 . . . . 222 G H . 26598 1 1055 . 1 1 222 222 GLY C C 13 174.300 0.300 . 1 . . . . 222 G C . 26598 1 1056 . 1 1 222 222 GLY CA C 13 44.761 0.300 . 1 . . . . 222 G CA . 26598 1 1057 . 1 1 222 222 GLY N N 15 108.759 0.300 . 1 . . . . 222 G N . 26598 1 1058 . 1 1 223 223 LEU H H 1 8.038 0.020 . 1 . . . . 223 L H . 26598 1 1059 . 1 1 223 223 LEU C C 13 177.512 0.300 . 1 . . . . 223 L C . 26598 1 1060 . 1 1 223 223 LEU CA C 13 54.762 0.300 . 1 . . . . 223 L CA . 26598 1 1061 . 1 1 223 223 LEU CB C 13 41.347 0.300 . 1 . . . . 223 L CB . 26598 1 1062 . 1 1 223 223 LEU N N 15 121.835 0.300 . 1 . . . . 223 L N . 26598 1 1063 . 1 1 224 224 GLU H H 1 8.444 0.020 . 1 . . . . 224 E H . 26598 1 1064 . 1 1 224 224 GLU C C 13 176.261 0.300 . 1 . . . . 224 E C . 26598 1 1065 . 1 1 224 224 GLU CA C 13 56.334 0.300 . 1 . . . . 224 E CA . 26598 1 1066 . 1 1 224 224 GLU CB C 13 29.002 0.300 . 1 . . . . 224 E CB . 26598 1 1067 . 1 1 224 224 GLU N N 15 121.430 0.300 . 1 . . . . 224 E N . 26598 1 1068 . 1 1 226 226 HIS H H 1 7.936 0.020 . 1 . . . . 226 H H . 26598 1 1069 . 1 1 226 226 HIS C C 13 179.307 0.300 . 1 . . . . 226 H C . 26598 1 1070 . 1 1 226 226 HIS CA C 13 57.003 0.300 . 1 . . . . 226 H CA . 26598 1 1071 . 1 1 226 226 HIS CB C 13 29.872 0.300 . 1 . . . . 226 H CB . 26598 1 1072 . 1 1 226 226 HIS N N 15 125.884 0.300 . 1 . . . . 226 H N . 26598 1 stop_ save_