data_52196 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52196 _Entry.Title ; Microsecond-timescale conformational dynamics of a small-molecule ligand within the active site of a protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-10-30 _Entry.Accession_date 2023-10-30 _Entry.Last_release_date 2023-10-30 _Entry.Original_release_date 2023-10-30 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _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 Julia Kotschy . . . . 52196 2 Himanshu Singh . . . . 52196 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID chem_shift_perturbation 1 52196 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2023-11-06 . original BMRB . 52196 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52196 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Microsecond timescale conformational dynamics of a small-molecule ligand within the active site of a protein ; _Citation.Status submitted _Citation.Type journal _Citation.Journal_abbrev 'Angew. Chem., Int. Ed.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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 Himanshu Singh . . . . 52196 1 2 Julia Kotschy . . . . 52196 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52196 _Assembly.ID 1 _Assembly.Name hCAII-SBR _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange yes _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 hCAII 1 $entity_1 . . yes native no no . . . 52196 1 2 SBR 2 $entity_SBR . . no native no no . . . 52196 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52196 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MSHHWGYGKHNGPEHWHKDF PIAKGERQSPVDIDTHTAKY DPSLKPLSVSYDQATSLRIL NNGHAFNVEFDDSQDKAVLK GGPLDGTYRLIQFHFHWGSL DGQGSEHTVDKKKYAAELHL VHWNTKYGDFGKAVQQPDGL AVLGIFLKVGSAKPGLQKVV DVLDSIKTKGKSADFTNFDP RGLLPESLDYWTYPGSLTTP PLLECVTWIVLKEPISVSSE QVLKFRKLNFNGEGEPEELM VDNWRPAQPLKNRQIKASFK ; _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 260 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 . MET . 52196 1 2 . SER . 52196 1 3 . HIS . 52196 1 4 . HIS . 52196 1 5 . TRP . 52196 1 6 . GLY . 52196 1 7 . TYR . 52196 1 8 . GLY . 52196 1 9 . LYS . 52196 1 10 . HIS . 52196 1 11 . ASN . 52196 1 12 . GLY . 52196 1 13 . PRO . 52196 1 14 . GLU . 52196 1 15 . HIS . 52196 1 16 . TRP . 52196 1 17 . HIS . 52196 1 18 . LYS . 52196 1 19 . ASP . 52196 1 20 . PHE . 52196 1 21 . PRO . 52196 1 22 . ILE . 52196 1 23 . ALA . 52196 1 24 . LYS . 52196 1 25 . GLY . 52196 1 26 . GLU . 52196 1 27 . ARG . 52196 1 28 . GLN . 52196 1 29 . SER . 52196 1 30 . PRO . 52196 1 31 . VAL . 52196 1 32 . ASP . 52196 1 33 . ILE . 52196 1 34 . ASP . 52196 1 35 . THR . 52196 1 36 . HIS . 52196 1 37 . THR . 52196 1 38 . ALA . 52196 1 39 . LYS . 52196 1 40 . TYR . 52196 1 41 . ASP . 52196 1 42 . PRO . 52196 1 43 . SER . 52196 1 44 . LEU . 52196 1 45 . LYS . 52196 1 46 . PRO . 52196 1 47 . LEU . 52196 1 48 . SER . 52196 1 49 . VAL . 52196 1 50 . SER . 52196 1 51 . TYR . 52196 1 52 . ASP . 52196 1 53 . GLN . 52196 1 54 . ALA . 52196 1 55 . THR . 52196 1 56 . SER . 52196 1 57 . LEU . 52196 1 58 . ARG . 52196 1 59 . ILE . 52196 1 60 . LEU . 52196 1 61 . ASN . 52196 1 62 . ASN . 52196 1 63 . GLY . 52196 1 64 . HIS . 52196 1 65 . ALA . 52196 1 66 . PHE . 52196 1 67 . ASN . 52196 1 68 . VAL . 52196 1 69 . GLU . 52196 1 70 . PHE . 52196 1 71 . ASP . 52196 1 72 . ASP . 52196 1 73 . SER . 52196 1 74 . GLN . 52196 1 75 . ASP . 52196 1 76 . LYS . 52196 1 77 . ALA . 52196 1 78 . VAL . 52196 1 79 . LEU . 52196 1 80 . LYS . 52196 1 81 . GLY . 52196 1 82 . GLY . 52196 1 83 . PRO . 52196 1 84 . LEU . 52196 1 85 . ASP . 52196 1 86 . GLY . 52196 1 87 . THR . 52196 1 88 . TYR . 52196 1 89 . ARG . 52196 1 90 . LEU . 52196 1 91 . ILE . 52196 1 92 . GLN . 52196 1 93 . PHE . 52196 1 94 . HIS . 52196 1 95 . PHE . 52196 1 96 . HIS . 52196 1 97 . TRP . 52196 1 98 . GLY . 52196 1 99 . SER . 52196 1 100 . LEU . 52196 1 101 . ASP . 52196 1 102 . GLY . 52196 1 103 . GLN . 52196 1 104 . GLY . 52196 1 105 . SER . 52196 1 106 . GLU . 52196 1 107 . HIS . 52196 1 108 . THR . 52196 1 109 . VAL . 52196 1 110 . ASP . 52196 1 111 . LYS . 52196 1 112 . LYS . 52196 1 113 . LYS . 52196 1 114 . TYR . 52196 1 115 . ALA . 52196 1 116 . ALA . 52196 1 117 . GLU . 52196 1 118 . LEU . 52196 1 119 . HIS . 52196 1 120 . LEU . 52196 1 121 . VAL . 52196 1 122 . HIS . 52196 1 123 . TRP . 52196 1 124 . ASN . 52196 1 125 . THR . 52196 1 126 . LYS . 52196 1 127 . TYR . 52196 1 128 . GLY . 52196 1 129 . ASP . 52196 1 130 . PHE . 52196 1 131 . GLY . 52196 1 132 . LYS . 52196 1 133 . ALA . 52196 1 134 . VAL . 52196 1 135 . GLN . 52196 1 136 . GLN . 52196 1 137 . PRO . 52196 1 138 . ASP . 52196 1 139 . GLY . 52196 1 140 . LEU . 52196 1 141 . ALA . 52196 1 142 . VAL . 52196 1 143 . LEU . 52196 1 144 . GLY . 52196 1 145 . ILE . 52196 1 146 . PHE . 52196 1 147 . LEU . 52196 1 148 . LYS . 52196 1 149 . VAL . 52196 1 150 . GLY . 52196 1 151 . SER . 52196 1 152 . ALA . 52196 1 153 . LYS . 52196 1 154 . PRO . 52196 1 155 . GLY . 52196 1 156 . LEU . 52196 1 157 . GLN . 52196 1 158 . LYS . 52196 1 159 . VAL . 52196 1 160 . VAL . 52196 1 161 . ASP . 52196 1 162 . VAL . 52196 1 163 . LEU . 52196 1 164 . ASP . 52196 1 165 . SER . 52196 1 166 . ILE . 52196 1 167 . LYS . 52196 1 168 . THR . 52196 1 169 . LYS . 52196 1 170 . GLY . 52196 1 171 . LYS . 52196 1 172 . SER . 52196 1 173 . ALA . 52196 1 174 . ASP . 52196 1 175 . PHE . 52196 1 176 . THR . 52196 1 177 . ASN . 52196 1 178 . PHE . 52196 1 179 . ASP . 52196 1 180 . PRO . 52196 1 181 . ARG . 52196 1 182 . GLY . 52196 1 183 . LEU . 52196 1 184 . LEU . 52196 1 185 . PRO . 52196 1 186 . GLU . 52196 1 187 . SER . 52196 1 188 . LEU . 52196 1 189 . ASP . 52196 1 190 . TYR . 52196 1 191 . TRP . 52196 1 192 . THR . 52196 1 193 . TYR . 52196 1 194 . PRO . 52196 1 195 . GLY . 52196 1 196 . SER . 52196 1 197 . LEU . 52196 1 198 . THR . 52196 1 199 . THR . 52196 1 200 . PRO . 52196 1 201 . PRO . 52196 1 202 . LEU . 52196 1 203 . LEU . 52196 1 204 . GLU . 52196 1 205 . CYS . 52196 1 206 . VAL . 52196 1 207 . THR . 52196 1 208 . TRP . 52196 1 209 . ILE . 52196 1 210 . VAL . 52196 1 211 . LEU . 52196 1 212 . LYS . 52196 1 213 . GLU . 52196 1 214 . PRO . 52196 1 215 . ILE . 52196 1 216 . SER . 52196 1 217 . VAL . 52196 1 218 . SER . 52196 1 219 . SER . 52196 1 220 . GLU . 52196 1 221 . GLN . 52196 1 222 . VAL . 52196 1 223 . LEU . 52196 1 224 . LYS . 52196 1 225 . PHE . 52196 1 226 . ARG . 52196 1 227 . LYS . 52196 1 228 . LEU . 52196 1 229 . ASN . 52196 1 230 . PHE . 52196 1 231 . ASN . 52196 1 232 . GLY . 52196 1 233 . GLU . 52196 1 234 . GLY . 52196 1 235 . GLU . 52196 1 236 . PRO . 52196 1 237 . GLU . 52196 1 238 . GLU . 52196 1 239 . LEU . 52196 1 240 . MET . 52196 1 241 . VAL . 52196 1 242 . ASP . 52196 1 243 . ASN . 52196 1 244 . TRP . 52196 1 245 . ARG . 52196 1 246 . PRO . 52196 1 247 . ALA . 52196 1 248 . GLN . 52196 1 249 . PRO . 52196 1 250 . LEU . 52196 1 251 . LYS . 52196 1 252 . ASN . 52196 1 253 . ARG . 52196 1 254 . GLN . 52196 1 255 . ILE . 52196 1 256 . LYS . 52196 1 257 . ALA . 52196 1 258 . SER . 52196 1 259 . PHE . 52196 1 260 . LYS . 52196 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 52196 1 . SER 2 2 52196 1 . HIS 3 3 52196 1 . HIS 4 4 52196 1 . TRP 5 5 52196 1 . GLY 6 6 52196 1 . TYR 7 7 52196 1 . GLY 8 8 52196 1 . LYS 9 9 52196 1 . HIS 10 10 52196 1 . ASN 11 11 52196 1 . GLY 12 12 52196 1 . PRO 13 13 52196 1 . GLU 14 14 52196 1 . HIS 15 15 52196 1 . TRP 16 16 52196 1 . HIS 17 17 52196 1 . LYS 18 18 52196 1 . ASP 19 19 52196 1 . PHE 20 20 52196 1 . PRO 21 21 52196 1 . ILE 22 22 52196 1 . ALA 23 23 52196 1 . LYS 24 24 52196 1 . GLY 25 25 52196 1 . GLU 26 26 52196 1 . ARG 27 27 52196 1 . GLN 28 28 52196 1 . SER 29 29 52196 1 . PRO 30 30 52196 1 . VAL 31 31 52196 1 . ASP 32 32 52196 1 . ILE 33 33 52196 1 . ASP 34 34 52196 1 . THR 35 35 52196 1 . HIS 36 36 52196 1 . THR 37 37 52196 1 . ALA 38 38 52196 1 . LYS 39 39 52196 1 . TYR 40 40 52196 1 . ASP 41 41 52196 1 . PRO 42 42 52196 1 . SER 43 43 52196 1 . LEU 44 44 52196 1 . LYS 45 45 52196 1 . PRO 46 46 52196 1 . LEU 47 47 52196 1 . SER 48 48 52196 1 . VAL 49 49 52196 1 . SER 50 50 52196 1 . TYR 51 51 52196 1 . ASP 52 52 52196 1 . GLN 53 53 52196 1 . ALA 54 54 52196 1 . THR 55 55 52196 1 . SER 56 56 52196 1 . LEU 57 57 52196 1 . ARG 58 58 52196 1 . ILE 59 59 52196 1 . LEU 60 60 52196 1 . ASN 61 61 52196 1 . ASN 62 62 52196 1 . GLY 63 63 52196 1 . HIS 64 64 52196 1 . ALA 65 65 52196 1 . PHE 66 66 52196 1 . ASN 67 67 52196 1 . VAL 68 68 52196 1 . GLU 69 69 52196 1 . PHE 70 70 52196 1 . ASP 71 71 52196 1 . ASP 72 72 52196 1 . SER 73 73 52196 1 . GLN 74 74 52196 1 . ASP 75 75 52196 1 . LYS 76 76 52196 1 . ALA 77 77 52196 1 . VAL 78 78 52196 1 . LEU 79 79 52196 1 . LYS 80 80 52196 1 . GLY 81 81 52196 1 . GLY 82 82 52196 1 . PRO 83 83 52196 1 . LEU 84 84 52196 1 . ASP 85 85 52196 1 . GLY 86 86 52196 1 . THR 87 87 52196 1 . TYR 88 88 52196 1 . ARG 89 89 52196 1 . LEU 90 90 52196 1 . ILE 91 91 52196 1 . GLN 92 92 52196 1 . PHE 93 93 52196 1 . HIS 94 94 52196 1 . PHE 95 95 52196 1 . HIS 96 96 52196 1 . TRP 97 97 52196 1 . GLY 98 98 52196 1 . SER 99 99 52196 1 . LEU 100 100 52196 1 . ASP 101 101 52196 1 . GLY 102 102 52196 1 . GLN 103 103 52196 1 . GLY 104 104 52196 1 . SER 105 105 52196 1 . GLU 106 106 52196 1 . HIS 107 107 52196 1 . THR 108 108 52196 1 . VAL 109 109 52196 1 . ASP 110 110 52196 1 . LYS 111 111 52196 1 . LYS 112 112 52196 1 . LYS 113 113 52196 1 . TYR 114 114 52196 1 . ALA 115 115 52196 1 . ALA 116 116 52196 1 . GLU 117 117 52196 1 . LEU 118 118 52196 1 . HIS 119 119 52196 1 . LEU 120 120 52196 1 . VAL 121 121 52196 1 . HIS 122 122 52196 1 . TRP 123 123 52196 1 . ASN 124 124 52196 1 . THR 125 125 52196 1 . LYS 126 126 52196 1 . TYR 127 127 52196 1 . GLY 128 128 52196 1 . ASP 129 129 52196 1 . PHE 130 130 52196 1 . GLY 131 131 52196 1 . LYS 132 132 52196 1 . ALA 133 133 52196 1 . VAL 134 134 52196 1 . GLN 135 135 52196 1 . GLN 136 136 52196 1 . PRO 137 137 52196 1 . ASP 138 138 52196 1 . GLY 139 139 52196 1 . LEU 140 140 52196 1 . ALA 141 141 52196 1 . VAL 142 142 52196 1 . LEU 143 143 52196 1 . GLY 144 144 52196 1 . ILE 145 145 52196 1 . PHE 146 146 52196 1 . LEU 147 147 52196 1 . LYS 148 148 52196 1 . VAL 149 149 52196 1 . GLY 150 150 52196 1 . SER 151 151 52196 1 . ALA 152 152 52196 1 . LYS 153 153 52196 1 . PRO 154 154 52196 1 . GLY 155 155 52196 1 . LEU 156 156 52196 1 . GLN 157 157 52196 1 . LYS 158 158 52196 1 . VAL 159 159 52196 1 . VAL 160 160 52196 1 . ASP 161 161 52196 1 . VAL 162 162 52196 1 . LEU 163 163 52196 1 . ASP 164 164 52196 1 . SER 165 165 52196 1 . ILE 166 166 52196 1 . LYS 167 167 52196 1 . THR 168 168 52196 1 . LYS 169 169 52196 1 . GLY 170 170 52196 1 . LYS 171 171 52196 1 . SER 172 172 52196 1 . ALA 173 173 52196 1 . ASP 174 174 52196 1 . PHE 175 175 52196 1 . THR 176 176 52196 1 . ASN 177 177 52196 1 . PHE 178 178 52196 1 . ASP 179 179 52196 1 . PRO 180 180 52196 1 . ARG 181 181 52196 1 . GLY 182 182 52196 1 . LEU 183 183 52196 1 . LEU 184 184 52196 1 . PRO 185 185 52196 1 . GLU 186 186 52196 1 . SER 187 187 52196 1 . LEU 188 188 52196 1 . ASP 189 189 52196 1 . TYR 190 190 52196 1 . TRP 191 191 52196 1 . THR 192 192 52196 1 . TYR 193 193 52196 1 . PRO 194 194 52196 1 . GLY 195 195 52196 1 . SER 196 196 52196 1 . LEU 197 197 52196 1 . THR 198 198 52196 1 . THR 199 199 52196 1 . PRO 200 200 52196 1 . PRO 201 201 52196 1 . LEU 202 202 52196 1 . LEU 203 203 52196 1 . GLU 204 204 52196 1 . CYS 205 205 52196 1 . VAL 206 206 52196 1 . THR 207 207 52196 1 . TRP 208 208 52196 1 . ILE 209 209 52196 1 . VAL 210 210 52196 1 . LEU 211 211 52196 1 . LYS 212 212 52196 1 . GLU 213 213 52196 1 . PRO 214 214 52196 1 . ILE 215 215 52196 1 . SER 216 216 52196 1 . VAL 217 217 52196 1 . SER 218 218 52196 1 . SER 219 219 52196 1 . GLU 220 220 52196 1 . GLN 221 221 52196 1 . VAL 222 222 52196 1 . LEU 223 223 52196 1 . LYS 224 224 52196 1 . PHE 225 225 52196 1 . ARG 226 226 52196 1 . LYS 227 227 52196 1 . LEU 228 228 52196 1 . ASN 229 229 52196 1 . PHE 230 230 52196 1 . ASN 231 231 52196 1 . GLY 232 232 52196 1 . GLU 233 233 52196 1 . GLY 234 234 52196 1 . GLU 235 235 52196 1 . PRO 236 236 52196 1 . GLU 237 237 52196 1 . GLU 238 238 52196 1 . LEU 239 239 52196 1 . MET 240 240 52196 1 . VAL 241 241 52196 1 . ASP 242 242 52196 1 . ASN 243 243 52196 1 . TRP 244 244 52196 1 . ARG 245 245 52196 1 . PRO 246 246 52196 1 . ALA 247 247 52196 1 . GLN 248 248 52196 1 . PRO 249 249 52196 1 . LEU 250 250 52196 1 . LYS 251 251 52196 1 . ASN 252 252 52196 1 . ARG 253 253 52196 1 . GLN 254 254 52196 1 . ILE 255 255 52196 1 . LYS 256 256 52196 1 . ALA 257 257 52196 1 . SER 258 258 52196 1 . PHE 259 259 52196 1 . LYS 260 260 52196 1 stop_ save_ save_entity_SBR _Entity.Sf_category entity _Entity.Sf_framecode entity_SBR _Entity.Entry_ID 52196 _Entity.ID 2 _Entity.BMRB_code SBR _Entity.Name entity_SBR _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 SBR _Entity.Nonpolymer_comp_label $chem_comp_SBR _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 371.453 _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 (R)-N-(3-INDOL-1-YL-2-METHYL-PROPYL)-4-SULFAMOYL-BENZAMIDE BMRB 52196 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID (R)-N-(3-INDOL-1-YL-2-METHYL-PROPYL)-4-SULFAMOYL-BENZAMIDE BMRB 52196 2 SBR 'Three letter code' 52196 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 SBR $chem_comp_SBR 52196 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52196 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 52196 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 52196 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pGEX . . . 52196 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_SBR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SBR _Chem_comp.Entry_ID 52196 _Chem_comp.ID SBR _Chem_comp.Provenance PDB _Chem_comp.Name (R)-N-(3-INDOL-1-YL-2-METHYL-PROPYL)-4-SULFAMOYL-BENZAMIDE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code SBR _Chem_comp.PDB_code SBR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code SBR _Chem_comp.Number_atoms_all 47 _Chem_comp.Number_atoms_nh 26 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C19H21N3O3S/c1-14(13-22-11-10-15-4-2-3-5-18(15)22)12-21-19(23)16-6-8-17(9-7-16)26(20,24)25/h2-11,14H,12-13H2,1H3,(H,21,23)(H2,20,24,25)/t14-/m1/s1 ; _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _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 no _Chem_comp.Formula 'C19 H21 N3 O3 S' _Chem_comp.Formula_weight 371.453 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1IF7 _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 CC(CNC(=O)c1ccc(cc1)S(=O)(=O)N)Cn2ccc3c2cccc3 SMILES 'OpenEye OEToolkits' 1.5.0 52196 SBR C[C@H](CNC(=O)c1ccc(cc1)S(=O)(=O)N)Cn2ccc3c2cccc3 SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52196 SBR C[C@H](CNC(=O)c1ccc(cc1)[S](N)(=O)=O)Cn2ccc3ccccc23 SMILES_CANONICAL CACTVS 3.341 52196 SBR C[CH](CNC(=O)c1ccc(cc1)[S](N)(=O)=O)Cn2ccc3ccccc23 SMILES CACTVS 3.341 52196 SBR ; InChI=1S/C19H21N3O3S/c1-14(13-22-11-10-15-4-2-3-5-18(15)22)12-21-19(23)16-6-8-17(9-7-16)26(20,24)25/h2-11,14H,12-13H2,1H3,(H,21,23)(H2,20,24,25)/t14-/m1/s1 ; InChI InChI 1.03 52196 SBR O=S(=O)(N)c1ccc(cc1)C(=O)NCC(C)Cn3c2ccccc2cc3 SMILES ACDLabs 10.04 52196 SBR ZFWHOUCRVSOZJE-CQSZACIVSA-N InChIKey InChI 1.03 52196 SBR 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 N-[(2R)-3-(1H-indol-1-yl)-2-methylpropyl]-4-sulfamoylbenzamide 'SYSTEMATIC NAME' ACDLabs 10.04 52196 SBR N-[(2R)-3-indol-1-yl-2-methyl-propyl]-4-sulfamoyl-benzamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 52196 SBR 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 C01 C01 C01 C01 . C . . N 0 . . . 1 N N . . . . -1.415 . 7.570 . 12.424 . 1.540 0.094 -3.766 1 . 52196 SBR C02 C02 C02 C02 . C . . R 0 . . . 1 N N . . . . -2.483 . 6.710 . 13.176 . 0.829 0.233 -2.419 2 . 52196 SBR C03 C03 C03 C03 . C . . N 0 . . . 1 N N . . . . -2.929 . 5.587 . 12.233 . 1.756 -0.247 -1.301 3 . 52196 SBR N04 N04 N04 N04 . N . . N 0 . . . 1 N N . . . . -3.104 . 4.297 . 13.076 . 1.075 -0.114 -0.010 4 . 52196 SBR C05 C05 C05 C05 . C . . N 0 . . . 1 N N . . . . -4.414 . 4.216 . 13.660 . 1.704 -0.480 1.123 5 . 52196 SBR O06 O06 O06 O06 . O . . N 0 . . . 1 N N . . . . -5.210 . 5.128 . 13.456 . 2.836 -0.920 1.076 6 . 52196 SBR C07 C07 C07 C07 . C . . N 0 . . . 1 Y N . . . . -4.737 . 3.111 . 14.416 . 1.017 -0.346 2.425 7 . 52196 SBR C08 C08 C08 C08 . C . . N 0 . . . 1 Y N . . . . -3.807 . 2.042 . 14.642 . 1.665 -0.724 3.602 8 . 52196 SBR C09 C09 C09 C09 . C . . N 0 . . . 1 Y N . . . . -4.177 . 0.899 . 15.420 . 1.018 -0.595 4.814 9 . 52196 SBR C10 C10 C10 C10 . C . . N 0 . . . 1 Y N . . . . -5.502 . 0.815 . 15.991 . -0.270 -0.094 4.864 10 . 52196 SBR C11 C11 C11 C11 . C . . N 0 . . . 1 Y N . . . . -6.396 . 1.894 . 15.753 . -0.918 0.281 3.701 11 . 52196 SBR C12 C12 C12 C12 . C . . N 0 . . . 1 Y N . . . . -6.018 . 3.015 . 14.983 . -0.280 0.164 2.484 12 . 52196 SBR S13 S13 S13 S13 . S . . N 0 . . . 1 N N . . . . -6.008 . -0.371 . 16.845 . -1.089 0.064 6.416 13 . 52196 SBR O14 O14 O14 O14 . O . . N 0 . . . 1 N N . . . . -5.451 . -0.309 . 18.182 . -2.479 0.074 6.120 14 . 52196 SBR O15 O15 O15 O15 . O . . N 0 . . . 1 N N . . . . -7.422 . -0.295 . 16.943 . -0.441 -0.848 7.290 15 . 52196 SBR NP6 NP6 NP6 NP6 . N . . N 0 . . . 1 N N . . . . -5.663 . -1.683 . 16.203 . -0.744 1.573 7.006 16 . 52196 SBR N17 N17 N17 N17 . N . . N 0 . . . 1 Y N . . . . -0.968 . 8.683 . 13.244 . 0.653 0.555 -4.837 17 . 52196 SBR C18 C18 C18 C18 . C . . N 0 . . . 1 Y N . . . . -0.034 . 8.585 . 14.216 . 0.585 1.839 -5.303 18 . 52196 SBR C19 C19 C19 C19 . C . . N 0 . . . 1 Y N . . . . 0.142 . 9.925 . 14.809 . -0.327 1.922 -6.284 19 . 52196 SBR C20 C20 C20 C20 . C . . N 0 . . . 1 Y N . . . . -1.374 . 9.915 . 13.176 . -0.232 -0.241 -5.527 20 . 52196 SBR C21 C21 C21 C21 . C . . N 0 . . . 1 Y N . . . . -2.334 . 10.528 . 12.330 . -0.565 -1.589 -5.455 21 . 52196 SBR C22 C22 C22 C22 . C . . N 0 . . . 1 Y N . . . . -2.603 . 11.909 . 12.450 . -1.523 -2.104 -6.301 22 . 52196 SBR C23 C23 C23 C23 . C . . N 0 . . . 1 Y N . . . . -1.916 . 12.680 . 13.420 . -2.165 -1.289 -7.223 23 . 52196 SBR C24 C24 C24 C24 . C . . N 0 . . . 1 Y N . . . . -0.957 . 12.070 . 14.268 . -1.856 0.038 -7.308 24 . 52196 SBR C25 C25 C25 C25 . C . . N 0 . . . 1 Y N . . . . -0.686 . 10.687 . 14.147 . -0.889 0.581 -6.461 25 . 52196 SBR C26 C26 C26 C26 . C . . N 0 . . . 1 N N . . . . -1.874 . 6.119 . 14.470 . 0.465 1.700 -2.183 26 . 52196 SBR HC11 HC11 HC11 1HC1 . H . . N 0 . . . 0 N N . . . . -0.558 . 6.947 . 12.074 . 2.448 0.698 -3.762 27 . 52196 SBR HC12 HC12 HC12 2HC1 . H . . N 0 . . . 0 N N . . . . -1.790 . 7.915 . 11.432 . 1.800 -0.950 -3.934 28 . 52196 SBR HC2 HC2 HC2 HC2 . H . . N 0 . . . 1 N N . . . . -3.357 . 7.338 . 13.465 . -0.078 -0.370 -2.423 29 . 52196 SBR HC31 HC31 HC31 1HC3 . H . . N 0 . . . 0 N N . . . . -3.842 . 5.849 . 11.650 . 2.016 -1.293 -1.469 30 . 52196 SBR HC32 HC32 HC32 2HC3 . H . . N 0 . . . 0 N N . . . . -2.237 . 5.448 . 11.369 . 2.664 0.355 -1.296 31 . 52196 SBR HN4 HN4 HN4 HN4 . H . . N 0 . . . 1 N N . . . . -2.414 . 3.562 . 13.233 . 0.172 0.236 0.026 32 . 52196 SBR HC8 HC8 HC8 HC8 . H . . N 0 . . . 1 N N . . . . -2.793 . 2.099 . 14.211 . 2.670 -1.116 3.565 33 . 52196 SBR HC9 HC9 HC9 HC9 . H . . N 0 . . . 1 N N . . . . -3.446 . 0.088 . 15.578 . 1.518 -0.887 5.726 34 . 52196 SBR H11 H11 H11 H11 . H . . N 0 . . . 1 N N . . . . -7.413 . 1.860 . 16.178 . -1.924 0.672 3.747 35 . 52196 SBR H12 H12 H12 H12 . H . . N 0 . . . 1 N N . . . . -6.739 . 3.833 . 14.820 . -0.787 0.458 1.577 36 . 52196 SBR HN61 HN61 HN61 1HN6 . H . . N 0 . . . 0 N N . . . . -5.996 . -2.465 . 16.766 . -1.107 1.855 7.860 37 . 52196 SBR HN62 HN62 HN62 2HN6 . H . . N 0 . . . 0 N N . . . . -4.663 . -1.756 . 16.011 . -0.179 2.175 6.497 38 . 52196 SBR H18 H18 H18 H18 . H . . N 0 . . . 1 N N . . . . 0.466 . 7.634 . 14.466 . 1.177 2.665 -4.936 39 . 52196 SBR H19 H19 H19 H19 . H . . N 0 . . . 1 N N . . . . 0.790 . 10.298 . 15.619 . -0.596 2.810 -6.838 40 . 52196 SBR H21 H21 H21 H21 . H . . N 0 . . . 1 N N . . . . -2.872 . 9.929 . 11.576 . -0.072 -2.231 -4.740 41 . 52196 SBR H22 H22 H22 H22 . H . . N 0 . . . 1 N N . . . . -3.347 . 12.383 . 11.788 . -1.778 -3.152 -6.245 42 . 52196 SBR H23 H23 H23 H23 . H . . N 0 . . . 1 N N . . . . -2.128 . 13.758 . 13.515 . -2.913 -1.709 -7.879 43 . 52196 SBR H24 H24 H24 H24 . H . . N 0 . . . 1 N N . . . . -0.421 . 12.671 . 15.021 . -2.360 0.666 -8.028 44 . 52196 SBR H261 H261 H261 1H26 . H . . N 0 . . . 0 N N . . . . -2.635 . 5.505 . 15.006 . 1.372 2.304 -2.179 45 . 52196 SBR H262 H262 H262 2H26 . H . . N 0 . . . 0 N N . . . . -0.941 . 5.542 . 14.266 . -0.195 2.043 -2.980 46 . 52196 SBR H263 H263 H263 3H26 . H . . N 0 . . . 0 N N . . . . -1.438 . 6.909 . 15.124 . -0.041 1.799 -1.223 47 . 52196 SBR 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 C01 C02 N N 1 . 52196 SBR 2 . SING C01 N17 N N 2 . 52196 SBR 3 . SING C01 HC11 N N 3 . 52196 SBR 4 . SING C01 HC12 N N 4 . 52196 SBR 5 . SING C02 C03 N N 5 . 52196 SBR 6 . SING C02 C26 N N 6 . 52196 SBR 7 . SING C02 HC2 N N 7 . 52196 SBR 8 . SING C03 N04 N N 8 . 52196 SBR 9 . SING C03 HC31 N N 9 . 52196 SBR 10 . SING C03 HC32 N N 10 . 52196 SBR 11 . SING N04 C05 N N 11 . 52196 SBR 12 . SING N04 HN4 N N 12 . 52196 SBR 13 . DOUB C05 O06 N N 13 . 52196 SBR 14 . SING C05 C07 N N 14 . 52196 SBR 15 . DOUB C07 C08 Y N 15 . 52196 SBR 16 . SING C07 C12 Y N 16 . 52196 SBR 17 . SING C08 C09 Y N 17 . 52196 SBR 18 . SING C08 HC8 N N 18 . 52196 SBR 19 . DOUB C09 C10 Y N 19 . 52196 SBR 20 . SING C09 HC9 N N 20 . 52196 SBR 21 . SING C10 C11 Y N 21 . 52196 SBR 22 . SING C10 S13 N N 22 . 52196 SBR 23 . DOUB C11 C12 Y N 23 . 52196 SBR 24 . SING C11 H11 N N 24 . 52196 SBR 25 . SING C12 H12 N N 25 . 52196 SBR 26 . DOUB S13 O14 N N 26 . 52196 SBR 27 . DOUB S13 O15 N N 27 . 52196 SBR 28 . SING S13 NP6 N N 28 . 52196 SBR 29 . SING NP6 HN61 N N 29 . 52196 SBR 30 . SING NP6 HN62 N N 30 . 52196 SBR 31 . SING N17 C18 Y N 31 . 52196 SBR 32 . SING N17 C20 Y N 32 . 52196 SBR 33 . DOUB C18 C19 Y N 33 . 52196 SBR 34 . SING C18 H18 N N 34 . 52196 SBR 35 . SING C19 C25 Y N 35 . 52196 SBR 36 . SING C19 H19 N N 36 . 52196 SBR 37 . DOUB C20 C21 Y N 37 . 52196 SBR 38 . SING C20 C25 Y N 38 . 52196 SBR 39 . SING C21 C22 Y N 39 . 52196 SBR 40 . SING C21 H21 N N 40 . 52196 SBR 41 . DOUB C22 C23 Y N 41 . 52196 SBR 42 . SING C22 H22 N N 42 . 52196 SBR 43 . SING C23 C24 Y N 43 . 52196 SBR 44 . SING C23 H23 N N 44 . 52196 SBR 45 . DOUB C24 C25 Y N 45 . 52196 SBR 46 . SING C24 H24 N N 46 . 52196 SBR 47 . SING C26 H261 N N 47 . 52196 SBR 48 . SING C26 H262 N N 48 . 52196 SBR 49 . SING C26 H263 N N 49 . 52196 SBR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52196 _Sample.ID 1 _Sample.Name hCAII_SBR _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 hCAII '[U-100% 15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 52196 1 2 SBR 'natural abundance' . . 2 $entity_SBR . . 0.5 . . mM . . . . 52196 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 52196 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Condition 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' 0.020 . M 52196 1 pH 7.4 . pH 52196 1 pressure 1 . atm 52196 1 temperature 310 . K 52196 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52196 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52196 1 'data analysis' . 52196 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 52196 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '800 MHz' _NMR_spectrometer.Details ; Experiment 18 refers to apo-hCAII while experiment 28 refers to the hCAII-SBR complex at 1:1 ratio. Here are the conditions for the sample used for experiment 28 (18 is the same but without ligand and DMSO):290 micro molar hCAII 310 K pH 7.4 80 mM phosphate and 20 mM NaCl_test without water gate+ 290 micro molar ligand. The ligand was added from a 10mM DMSO stock, non-deuterated. The ligand is the following: https://www.rcsb.org/ligand/SBR. (R)-N-(3-INDOL-1-YL-2-METHYL-PROPYL)-4-SULFAMOYL-BENZAMIDE. ; _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52196 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52196 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 52196 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 52196 1 N 15 DSS nitrogen . . . . ppm 0 internal direct 1 . . . . . 52196 1 stop_ save_ save_chem_shift_perturbation_1 _Chem_shift_perturbation_list.Sf_category chem_shift_perturbation _Chem_shift_perturbation_list.Sf_framecode chem_shift_perturbation_1 _Chem_shift_perturbation_list.Entry_ID 52196 _Chem_shift_perturbation_list.ID 1 _Chem_shift_perturbation_list.Name hCAII_SBR _Chem_shift_perturbation_list.Type 'ligand binding' _Chem_shift_perturbation_list.Entity_assembly_ID . _Chem_shift_perturbation_list.Titrated_entity_assembly_name . _Chem_shift_perturbation_list.Sample_condition_list_ID 1 _Chem_shift_perturbation_list.Sample_condition_list_label $sample_conditions_1 _Chem_shift_perturbation_list.Chem_shift_ref_set_ID 1 _Chem_shift_perturbation_list.Chem_shift_ref_set_label $chem_shift_reference_1 _Chem_shift_perturbation_list.Details . _Chem_shift_perturbation_list.Text_data_format text _Chem_shift_perturbation_list.Text_data ; loop_ _nef_peak.index _nef_peak.peak_id _nef_peak.volume _nef_peak.volume_uncertainty _nef_peak.height _nef_peak.height_uncertainty _nef_peak.position_1 _nef_peak.position_uncertainty_1 _nef_peak.position_2 _nef_peak.position_uncertainty_2 _nef_peak.chain_code_1 _nef_peak.sequence_code_1 _nef_peak.residue_name_1 _nef_peak.atom_name_1 _nef_peak.chain_code_2 _nef_peak.sequence_code_2 _nef_peak.residue_name_2 _nef_peak.atom_name_2 _nef_peak.ccpn_figure_of_merit _nef_peak.ccpn_linked_integral _nef_peak.ccpn_annotation _nef_peak.ccpn_comment _nef_peak.ccpn_peak_list_serial 1 1 . . 703509440 . 12.19526037 . 133.3275896 . A 123 TRP HE1 A 123 TRP NE1 1 . . . 1 2 2 . . 1053044288 . 9.689501161 . 132.0699779 . A 110 ASP H A 110 ASP N 1 . . . 1 3 3 . . 918795648 . 8.987543494 . 131.4777603 . A 72 ASP H A 72 ASP N 1 . . . 1 4 4 . . 997672832 . 10.21663261 . 130.536354 . A 97 TRP HE1 A 97 TRP NE1 1 . . . 1 5 5 . . 807539392 . 10.10996054 . 130.5084549 . A 208 TRP HE1 A 208 TRP NE1 1 . . . 1 6 6 . . 116663800 . 9.74628037 . 130.333215 . A 118 LEU H A 118 LEU N 1 . . . 1 7 7 . . 1205037184 . 9.009189921 . 129.7635164 . A 238 GLU H A 238 GLU N 1 . . . 1 8 8 . . 678077440 . 9.602966654 . 129.389844 . . . . . . . . . 1 . . . 1 9 9 . . 1029505664 . 8.260792025 . 129.3718667 . A 208 TRP H A 208 TRP N 1 . . . 1 10 10 . . 1157474176 . 10.47697055 . 128.7910333 . A 191 TRP HE1 A 191 TRP NE1 1 . . . 1 11 11 . . 754861760 . 10.08596901 . 128.8123645 . A 146 PHE H A 146 PHE N 1 . . . 1 12 12 . . 1124376064 . 7.721657592 . 128.7512913 . A 41 ASP H A 41 ASP N 1 . . . 1 13 13 . . 1087716224 . 9.722386713 . 128.4221173 . A 210 VAL H A 210 VAL N 1 . . . 1 14 14 . . 1381583616 . 7.415304063 . 128.326911 . A 34 ASP H A 34 ASP N 1 . . . 1 15 15 . . 601579776 . 10.24440225 . 128.2806679 . A 5 TRP HE1 A 5 TRP NE1 1 . . . 1 16 16 . . 1039422144 . 8.720707507 . 128.2633319 . A 33 ILE H A 33 ILE N 1 . . . 1 17 17 . . 1238402048 . 8.488188438 . 128.1616364 . A 143 LEU H A 143 LEU N 1 . . . 1 18 18 . . 552461056 . 7.948393714 . 128.035326 . A 179 ASP H A 179 ASP N 1 . . . 1 19 19 . . 1743237504 . 7.474886549 . 127.3200688 . A 38 ALA H A 38 ALA N 1 . . . 1 20 20 . . 1116482048 . 8.35320886 . 127.1453505 . A 49 VAL H A 49 VAL N 1 . . . 1 21 21 . . 1168290432 . 8.789032725 . 127.0970636 . A 209 ILE H A 209 ILE N 1 . . . 1 22 22 . . 582500992 . 10.83394203 . 126.8481972 . A 244 TRP HE1 A 244 TRP NE1 1 . . . 1 23 23 . . 436894752 . 10.48112465 . 126.8101666 . A 245 ARG H A 245 ARG N 1 . . . 1 24 24 . . 1050024512 . 8.973039461 . 126.7597482 . A 211 LEU H A 211 LEU N 1 . . . 1 25 25 . . 340444320 . 8.683445703 . 126.7252885 . A 40 TYR H A 40 TYR N 1 . . . 1 26 26 . . 1008967808 . 9.204906154 . 126.517042 . A 121 VAL H A 121 VAL N 1 . . . 1 27 27 . . 914594240 . 8.777014845 . 126.3843855 . A 256 LYS H A 256 LYS N 1 . . . 1 28 28 . . 885235840 . 9.925624245 . 126.2260942 . A 56 SER H A 56 SER N 1 . . . 1 29 29 . . 1011777984 . 8.514949609 . 126.1316925 . A 88 TYR H A 88 TYR N 1 . . . 1 30 30 . . 1694426624 . 8.671283988 . 125.7519595 . A 250 LEU H A 250 LEU N 1 . . . 1 31 31 . . 480900384 . 7.707329046 . 125.6923341 . . . . . . . . . 1 . . . 1 32 32 . . 1320057856 . 8.090410254 . 125.5542369 . A 193 TYR H A 193 TYR N 1 . . . 1 33 33 . . 743534976 . 7.039503033 . 125.497535 . . . . . . . . . 1 . . . 1 34 34 . . 1253228774 . 8.962703595 . 125.3850641 . A 119 HIS H A 119 HIS N 1 . . . 1 35 35 . . 339527904 . 10.08304879 . 125.3535995 . . . . . . . . . 1 . . . 1 36 36 . . 1271087488 . 7.991801078 . 125.2244978 . A 175 PHE H A 175 PHE N 1 . . . 1 37 37 . . 1064813696 . 8.464842061 . 125.0302471 . A 207 THR H A 207 THR N 1 . . . 1 38 38 . . 1027680768 . 8.748355427 . 124.6072609 . A 204 GLU H A 204 GLU N 1 . . . 1 39 40 . . 1307262592 . 8.89758209 . 124.4392565 . A 85 ASP H A 85 ASP N 1 . . . 1 40 41 . . 1167419392 . 8.256945261 . 124.3490891 . A 112 LYS H A 112 LYS N 1 . . . 1 41 42 . . 1295632000 . 8.051518555 . 124.3176763 . A 133 ALA H A 133 ALA N 1 . . . 1 42 43 . . 987471424 . 9.168382841 . 124.2434292 . A 145 ILE H A 145 ILE N 1 . . . 1 43 44 . . 748510272 . 7.799459143 . 124.2439228 . . . . . . . . . 1 . . . 1 44 45 . . 1209816576 . 7.702258989 . 124.1940838 . A 260 LYS H A 260 LYS N 1 . . . 1 45 46 . . 1056779061 . 8.548239204 . 124.0476026 . . . . . . . . . 1 . . . 1 46 47 . . 1244974336 . 7.242133108 . 124.1613466 . A 142 VAL H A 142 VAL N 1 . . . 1 47 48 . . 830186944 . 7.966859486 . 123.9466032 . A 76 LYS H A 76 LYS N 1 . . . 1 48 49 . . 1732900736 . 8.706118756 . 123.8390015 . A 153 LYS H A 153 LYS N 1 . . . 1 49 50 . . 1394252436 . 8.446925509 . 123.7393803 . A 257 ALA H A 257 ALA N 1 . . . 1 50 51 . . 1500367101 . 9.042753581 . 123.5903213 . A 51 TYR H A 51 TYR N 1 . . . 1 51 52 . . 839866304 . 8.591149894 . 123.2544833 . A 65 ALA H A 65 ALA N 1 . . . 1 52 53 . . 1822242560 . 8.21024087 . 123.2041949 . A 237 GLU H A 237 GLU N 1 . . . 1 53 54 . . 841171264 . 8.040462367 . 123.2125026 . A 62 ASN H A 62 ASN N 1 . . . 1 54 55 . . 1152579456 . 8.695872045 . 123.0359396 . A 23 ALA H A 23 ALA N 1 . . . 1 55 57 . . 1475854720 . 7.046662185 . 123.0294272 . A 44 LEU H A 44 LEU N 1 . . . 1 56 58 . . 1306878051 . 8.878824773 . 122.9227103 . A 141 ALA H A 141 ALA N 1 . . . 1 57 59 . . 1040288512 . 7.508401436 . 122.8816722 . A 45 LYS H A 45 LYS N 1 . . . 1 58 60 . . 1477958400 . 8.389066065 . 122.8092276 . A 50 SER H A 50 SER N 1 . . . 1 59 61 . . 1190194304 . 7.962127835 . 122.8254127 . A 126 LYS H A 126 LYS N 1 . . . 1 60 62 . . 975712960 . 8.608038604 . 122.75648 . A 89 ARG H A 89 ARG N 1 . . . 1 61 63 . . 1202026240 . 8.176659419 . 122.605746 . A 39 LYS H A 39 LYS N 1 . . . 1 62 64 . . 937276096 . 10.29274306 . 122.2026712 . A 35 THR H A 35 THR N 1 . . . 1 63 65 . . 994364224 . 9.036537138 . 122.1418841 . A 59 ILE H A 59 ILE N 1 . . . 1 64 66 . . 954555840 . 7.825983848 . 122.1782274 . A 157 GLN H A 157 GLN N 1 . . . 1 65 67 . . 909995311.6 . 8.605215349 . 121.879887 . A 174 ASP H A 174 ASP N 1 . . . 1 66 68 . . 900456320 . 8.708217394 . 121.840285 . A 248 GLN H A 248 GLN N 1 . . . 1 67 69 . . 960391680 . 8.644321495 . 121.7752624 . A 68 VAL H A 68 VAL N 1 . . . 1 68 70 . . 909318080 . 7.909045841 . 121.8015253 . A 113 LYS H A 113 LYS N 1 . . . 1 69 71 . . 1873290880 . 7.380695753 . 121.7246688 . A 189 ASP H A 189 ASP N 1 . . . 1 70 72 . . 1452493056 . 7.087342741 . 121.5075318 . A 163 LEU H A 163 LEU N 1 . . . 1 71 73 . . 877893448.7 . 8.873788745 . 121.5707841 . A 213 GLU H A 213 GLU N 1 . . . 1 72 74 . . 2145825152 . 8.425948267 . 121.3985567 . A 149 VAL H A 149 VAL N 1 . . . 1 73 75 . . 1022004032 . 9.449622082 . 121.048114 . A 117 GLU H A 117 GLU N 1 . . . 1 74 76 . . 945176448 . 8.162587356 . 121.0989722 . A 114 TYR H A 114 TYR N 1 . . . 1 75 77 . . 1073732474 . 7.617478756 . 120.9242798 . A 115 ALA H A 115 ALA N 1 . . . 1 76 78 . . 1110423144 . 8.839526295 . 120.7623612 . A 27 ARG H A 27 ARG N 1 . . . 1 77 79 . . 1028903616 . 8.389657696 . 120.7545353 . A 80 LYS H A 80 LYS N 1 . . . 1 78 80 . . 1996176072 . 7.954687654 . 120.6375228 . A 223 LEU H A 223 LEU N 1 . . . 1 79 81 . . 746757696 . 8.715019286 . 120.5401722 . A 196 SER H A 196 SER N 1 . . . 1 80 82 . . 827552128 . 7.483776838 . 120.5168883 . A 169 LYS H A 169 LYS N 1 . . . 1 81 83 . . 498220096 . 9.394876911 . 120.4852752 . A 55 THR H A 55 THR N 1 . . . 1 82 84 . . 881241728 . 9.209073172 . 120.4016965 . A 202 LEU H A 202 LEU N 1 . . . 1 83 85 . . 903844480 . 8.944579969 . 120.2779145 . A 101 ASP H A 101 ASP N 1 . . . 1 84 86 . . 1045617728 . 8.245874642 . 120.2918322 . A 147 LEU H A 147 LEU N 1 . . . 1 85 87 . . 1502745728 . 7.430519356 . 120.1825329 . A 54 ALA H A 54 ALA N 1 . . . 1 86 88 . . 1608519709 . 7.81243315 . 120.1144255 . A 84 LEU H A 84 LEU N 1 . . . 1 87 89 . . 1200182784 . 7.53427167 . 119.8908055 . A 130 PHE H A 130 PHE N 1 . . . 1 88 90 . . 1521420672 . 7.352373811 . 119.9395024 . A 235 GLU H A 235 GLU N 1 . . . 1 89 91 . . 1064982976 . 6.934610282 . 119.8171414 . A 18 LYS H A 18 LYS N 1 . . . 1 90 92 . . 1131552299 . 8.6582052 . 119.8469285 . A 7 TYR H A 7 TYR N 1 . . . 1 91 93 . . 1158726131 . 8.984312787 . 119.6151163 . A 148 LYS H A 148 LYS N 1 . . . 1 92 94 . . 1487178880 . 8.48179943 . 119.7038152 . A 48 SER H A 48 SER N 1 . . . 1 93 95 . . 1131986176 . 7.704200525 . 119.482867 . A 132 LYS H A 132 LYS N 1 . . . 1 94 97 . . 1504870400 . 7.134270565 . 119.3515116 . A 228 LEU H A 228 LEU N 1 . . . 1 95 98 . . 570707072 . 7.010132821 . 119.3715877 . . . . . . . . . 1 . . . 1 96 99 . . 872984672.2 . 9.102573501 . 119.193072 . A 123 TRP H A 123 TRP N 1 . . . 1 97 100 . . 914112320 . 9.564768993 . 119.1627511 . A 97 TRP H A 97 TRP N 1 . . . 1 98 102 . . 1025002624 . 8.602748372 . 119.0613828 . . . . . . . . . 1 . . . 1 99 104 . . 1095405824 . 7.387772514 . 119.0177702 . A 100 LEU H A 100 LEU N 1 . . . 1 100 105 . . 1112859008 . 7.275165753 . 118.971244 . A 206 VAL H A 206 VAL N 1 . . . 1 101 106 . . 926788262.6 . 8.249365364 . 118.9612378 . A 106 GLU H A 106 GLU N 1 . . . 1 102 107 . . 1276072320 . 8.710796876 . 118.6245791 . A 70 PHE H A 70 PHE N 1 . . . 1 103 108 . . 1872305024 . 7.136570059 . 118.5808222 . A 225 PHE H A 225 PHE N 1 . . . 1 104 109 . . 1202462848 . 7.65765114 . 118.4653765 . A 109 VAL H A 109 VAL N 1 . . . 1 105 110 . . 1333011072 . 7.325443669 . 118.4540122 . A 253 ARG H A 253 ARG N 1 . . . 1 106 111 . . 1152979456 . 8.894688871 . 118.3712739 . A 229 ASN H A 229 ASN N 1 . . . 1 107 112 . . 1616572032 . 8.335855597 . 118.3123226 . A 181 ARG H A 181 ARG N 1 . . . 1 108 113 . . 908760640 . 8.064104326 . 118.3693118 . A 29 SER H A 29 SER N 1 . . . 1 109 114 . . 694333376 . 8.534152709 . 118.1595645 . A 254 GLN H A 254 GLN N 1 . . . 1 110 115 . . 831503104 . 8.09001692 . 118.170397 . A 197 LEU H A 197 LEU N 1 . . . 1 111 116 . . 1417260160 . 7.580087917 . 118.2180616 . A 136 GLN H A 136 GLN N 1 . . . 1 112 118 . . 1419663104 . 6.698722268 . 117.9664159 . A 259 PHE H A 259 PHE N 1 . . . 1 113 119 . . 1333179648 . 9.109919612 . 117.9092896 . A 150 GLY H A 150 GLY N 1 . . . 1 114 120 . . 1244203520 . 7.536947741 . 117.7893533 . A 221 GLN H A 221 GLN N 1 . . . 1 115 121 . . 570908288 . 10.71919218 . 117.7114752 . A 107 HIS H A 107 HIS N 1 . . . 1 116 122 . . 1001835968 . 8.917430351 . 117.6674858 . A 57 LEU H A 57 LEU N 1 . . . 1 117 123 . . 1233981312 . 7.690992867 . 117.6452629 . A 74 GLN H A 74 GLN N 1 . . . 1 118 124 . . 1417888768 . 9.305120786 . 117.5791781 . A 26 GLU H A 26 GLU N 1 . . . 1 119 125 . . 1673400192 . 8.382495286 . 117.6013271 . A 161 ASP H A 161 ASP N 1 . . . 1 120 126 . . 994022976 . 8.852411936 . 117.277691 . A 230 PHE H A 230 PHE N 1 . . . 1 121 127 . . 1516949061 . 7.31399119 . 117.243345 . A 167 LYS H A 167 LYS N 1 . . . 1 122 128 . . 1097704576 . 8.178306303 . 117.1578095 . A 125 THR H A 125 THR N 1 . . . 1 123 129 . . 1002458880 . 9.554984741 . 117.1214889 . A 191 TRP H A 191 TRP N 1 . . . 1 124 130 . . 1005574592 . 8.416582718 . 117.0153761 . A 87 THR H A 87 THR N 1 . . . 1 125 132 . . 484838672 . 8.92685929 . 116.9060134 . A 95 PHE H A 95 PHE N 1 . . . 1 126 133 . . 643827200 . 8.332432423 . 116.6847769 . A 64 HIS H A 64 HIS N 1 . . . 1 127 134 . . 1151596544 . 7.536484584 . 116.7320863 . A 156 LEU H A 156 LEU N 1 . . . 1 128 135 . . 1606407808 . 8.074966873 . 116.6249804 . A 216 SER H A 216 SER N 1 . . . 1 129 136 . . 950641152 . 8.863697608 . 116.5162045 . A 170 GLY H A 170 GLY N 1 . . . 1 130 137 . . 873369472 . 8.460418328 . 116.3657864 . A 218 SER H A 218 SER N 1 . . . 1 131 138 . . 2057525632 . 7.48464776 . 116.3337394 . A 166 ILE H A 166 ILE N 1 . . . 1 132 139 . . 1024906304 . 8.935566792 . 116.2197874 . A 258 SER H A 258 SER N 1 . . . 1 133 140 . . 754547392 . 6.937800713 . 116.2418518 . A 231 ASN H A 231 ASN N 1 . . . 1 134 141 . . 1136481194 . 7.395418633 . 116.0425957 . A 103 GLN H A 103 GLN N 1 . . . 1 135 142 . . 1086733312 . 6.756116046 . 115.9702266 . A 157 GLN H A 157 GLN N 1 . . . 1 136 143 . . 1168292498 . 8.828084544 . 115.8328633 . A 158 LYS H A 158 LYS N 1 . . . 1 137 144 . . 2009415296 . 8.410484871 . 115.9415485 . A 78 VAL H A 78 VAL N 1 . . . 1 138 145 . . 1091926435 . 8.183423903 . 115.8999259 . A 164 ASP H A 164 ASP N 1 . . . 1 139 146 . . 1356766080 . 8.535618985 . 115.6959943 . A 217 VAL H A 217 VAL N 1 . . . 1 140 147 . . 617059648 . 9.667244716 . 115.5478734 . A 177 ASN H A 177 ASN N 1 . . . 1 141 148 . . 2081853952 . 8.723484123 . 115.5131573 . A 15 HIS H A 15 HIS N 1 . . . 1 142 149 . . 1612295424 . 7.6158618 . 115.3744587 . A 127 TYR H A 127 TYR N 1 . . . 1 143 150 . . 1650967552 . 7.341710026 . 115.2869234 . A 92 GLN H A 92 GLN N 1 . . . 1 144 151 . . 1041608000 . 8.797340925 . 115.239403 . A 96 HIS H A 96 HIS N 1 . . . 1 145 152 . . 1075852597 . 8.496680608 . 115.1695102 . A 71 ASP H A 71 ASP N 1 . . . 1 146 153 . . 1376735872 . 9.696535796 . 115.0959992 . A 192 THR H A 192 THR N 1 . . . 1 147 154 . . 1232371712 . 6.929449455 . 114.995885 . A 224 LYS H A 224 LYS N 1 . . . 1 148 155 . . 1107415936 . 6.743351529 . 114.9890603 . A 241 VAL H A 241 VAL N 1 . . . 1 149 156 . . 1017941440 . 8.075051592 . 114.8195627 . A 176 THR H A 176 THR N 1 . . . 1 150 157 . . 1434761088 . 7.857545097 . 114.8471203 . A 103 GLN H A 103 GLN N 1 . . . 1 151 158 . . 2043367843 . 7.149420809 . 114.6968576 . A 58 ARG H A 58 ARG N 1 . . . 1 152 159 . . 945733504 . 7.654671573 . 114.6108347 . A 205 CYS H A 205 CYS N 1 . . . 1 153 160 . . 2028442112 . 7.212087012 . 114.5959169 . A 19 ASP H A 19 ASP N 1 . . . 1 154 161 . . 892127040 . 8.86675654 . 114.5262963 . A 251 LYS H A 251 LYS N 1 . . . 1 155 162 . . 1884454759 . 7.373215555 . 114.5616039 . A 222 VAL H A 222 VAL N 1 . . . 1 156 163 . . 546429632 . 8.034356606 . 114.2956743 . A 53 GLN H A 53 GLN N 1 . . . 1 157 164 . . 1010953536 . 9.918936163 . 114.1186821 . A 144 GLY H A 144 GLY N 1 . . . 1 158 165 . . 1047771584 . 6.487375529 . 114.0163816 . A 244 TRP H A 244 TRP N 1 . . . 1 159 166 . . 1124150528 . 6.873425132 . 113.9490189 . A 227 LYS H A 227 LYS N 1 . . . 1 160 167 . . 1781869006 . 6.635063105 . 113.9698298 . A 135 GLN H A 135 GLN N 1 . . . 1 161 168 . . 1911907652 . 7.35296437 . 114.4890257 . A 160 VAL H A 160 VAL N 1 . . . 1 162 169 . . 1131189888 . 8.621449446 . 113.4816118 . A 93 PHE H A 93 PHE N 1 . . . 1 163 170 . . 1503222656 . 8.299042752 . 113.5198159 . A 172 SER H A 172 SER N 1 . . . 1 164 171 . . 422269920 . 6.950603865 . 113.473291 . A 252 ASN H A 252 ASN N 1 . . . 1 165 172 . . 1195585536 . 8.009828829 . 113.399243 . A 165 SER H A 165 SER N 1 . . . 1 166 174 . . 1015888256 . 8.241427869 . 113.2671283 . . . . . . . . . 1 . . . 1 167 175 . . 1249049728 . 8.912829967 . 113.2003021 . A 215 ILE H A 215 ILE N 1 . . . 1 168 176 . . 1611582513 . 7.160579246 . 113.8470092 . A 162 VAL H A 162 VAL N 1 . . . 1 169 177 . . 1748999808 . 6.656187221 . 113.084488 . A 184 LEU H A 184 LEU N 1 . . . 1 170 178 . . 472781248 . 7.619343159 . 112.7681165 . A 254 GLN H A 254 GLN N 1 . . . 1 171 179 . . 1492748468 . 7.050210726 . 113.1770804 . A 159 VAL H A 159 VAL N 1 . . . 1 172 180 . . 900823424 . 7.552624329 . 112.2620784 . A 177 ASN H A 177 ASN N 1 . . . 1 173 181 . . 1259202816 . 6.807187147 . 112.2834812 . A 53 GLN H A 53 GLN N 1 . . . 1 174 182 . . 1432032896 . 8.173493193 . 112.1190608 . A 116 ALA H A 116 ALA N 1 . . . 1 175 183 . . 879898240 . 8.458624816 . 111.9511166 . A 99 SER H A 99 SER N 1 . . . 1 176 185 . . 1154701824 . 7.322865815 . 111.7359322 . A 135 GLN H A 135 GLN N 1 . . . 1 177 186 . . 1920863232 . 7.635923253 . 111.2906098 . A 187 SER H A 187 SER N 1 . . . 1 178 187 . . 238343936 . 8.502231408 . 111.2318778 . . . . . . . . . 1 . . . 1 179 188 . . 718924224 . 7.069163708 . 111.2406301 . . . . . . . . . 1 . . . 1 180 189 . . 1193986048 . 5.984983652 . 110.8290367 . A 203 LEU H A 203 LEU N 1 . . . 1 181 190 . . 948867008 . 9.405115244 . 110.5956586 . A 195 GLY H A 195 GLY N 1 . . . 1 182 191 . . 970267520 . 8.278602395 . 110.5962809 . A 8 GLY H A 8 GLY N 1 . . . 1 183 192 . . 1176219776 . 8.169423462 . 110.607179 . A 231 ASN H A 231 ASN N 1 . . . 1 184 193 . . 747307499.8 . 7.061198467 . 110.0233511 . A 124 ASN H A 124 ASN N 1 . . . 1 185 194 . . 862559989.7 . 6.603696754 . 110.2221054 . A 136 GLN H A 136 GLN N 1 . . . 1 186 195 . . 870957056 . 7.171345943 . 109.9139778 . A 66 PHE H A 66 PHE N 1 . . . 1 187 196 . . 559757376 . 7.442391073 . 109.8294276 . A 221 GLN H A 221 GLN N 1 . . . 1 188 197 . . 583861824 . 6.863031793 . 109.771728 . A 221 GLN H A 221 GLN N 1 . . . 1 189 198 . . 732142208 . 9.838536742 . 109.6760435 . A 111 LYS H A 111 LYS N 1 . . . 1 190 200 . . 817427136 . 8.04652251 . 109.2680359 . A 6 GLY H A 6 GLY N 1 . . . 1 191 201 . . 637517888 . 7.825941024 . 109.2629719 . A 86 GLY H A 86 GLY N 1 . . . 1 192 202 . . 1064205888 . 7.380802814 . 109.1885831 . A 108 THR H A 108 THR N 1 . . . 1 193 204 . . 1295662464 . 6.702931644 . 109.0368966 . A 226 ARG H A 226 ARG N 1 . . . 1 194 205 . . 844766592 . 9.638693058 . 108.815611 . A 63 GLY H A 63 GLY N 1 . . . 1 195 206 . . 1090745984 . 8.312656313 . 108.7619908 . A 25 GLY H A 25 GLY N 1 . . . 1 196 207 . . 1150698112 . 7.090058843 . 108.5561714 . A 82 GLY H A 82 GLY N 1 . . . 1 197 208 . . 682885952 . 7.443714911 . 108.4351121 . A 12 GLY H A 12 GLY N 1 . . . 1 198 209 . . 1718461056 . 7.627378353 . 108.1734481 . A 37 THR H A 37 THR N 1 . . . 1 199 210 . . 1161259520 . 6.992301039 . 108.214723 . A 199 THR H A 199 THR N 1 . . . 1 200 211 . . 1588014464 . 7.400250758 . 108.0651728 . A 134 VAL H A 134 VAL N 1 . . . 1 201 212 . . 1093281024 . 6.458634652 . 108.0302278 . A 229 ASN H A 229 ASN N 1 . . . 1 202 213 . . 531383936 . 8.096323304 . 107.7346583 . . . . . . . . . 1 . . . 1 203 214 . . 1449442560 . 7.336058578 . 107.6170704 . A 105 SER H A 105 SER N 1 . . . 1 204 215 . . 1094290688 . 7.961177781 . 107.58723 . A 139 GLY H A 139 GLY N 1 . . . 1 205 216 . . 500645696 . 6.979340087 . 107.567396 . A 61 ASN HD21 A 61 ASN ND2 1 . . . 1 206 217 . . 516070336 . 6.824380284 . 107.5792096 . A 61 ASN HD22 A 61 ASN ND2 1 . . . 1 207 218 . . 721731392 . 6.462101581 . 107.4665283 . . . . . . . . . 1 . . . 1 208 219 . . 1033952768 . 7.828984362 . 107.3049237 . A 128 GLY H A 128 GLY N 1 . . . 1 209 220 . . 952310208 . 6.307009115 . 106.9535261 . A 31 VAL H A 31 VAL N 1 . . . 1 210 221 . . 646496576 . 6.746779822 . 106.5817795 . . . . . . . . . 1 . . . 1 211 222 . . 1387375232 . 8.98060661 . 106.4277089 . A 81 GLY H A 81 GLY N 1 . . . 1 212 223 . . 975644288 . 8.238483213 . 106.3266887 . A 104 GLY H A 104 GLY N 1 . . . 1 213 224 . . 193888640 . 6.738567744 . 106.0786192 . . . . . . . . . 1 . . . 1 214 225 . . 756215744 . 7.438738882 . 105.3564049 . A 67 ASN HD22 A 67 ASN ND2 1 . . . 1 215 226 . . 864487104 . 5.872888924 . 105.3874661 . A 67 ASN HD21 A 67 ASN ND2 1 . . . 1 216 227 . . 1012058511 . 8.694302949 . 104.6889683 . A 232 GLY H A 232 GLY N 1 . . . 1 217 228 . . 379840960 . 7.388323182 . 104.1828529 . . . . . . . . . 1 . . . 1 218 229 . . 1410189056 . 8.068495242 . 103.6572002 . A 131 GLY H A 131 GLY N 1 . . . 1 219 230 . . 686936192 . 7.656744376 . 102.7160727 . A 102 GLY H A 102 GLY N 1 . . . 1 220 231 . . 877367040 . 7.331736089 . 102.6450431 . A 182 GLY H A 182 GLY N 1 . . . 1 221 232 . . 1749047808 . 6.616148103 . 98.77178787 . A 168 THR H A 168 THR N 1 . . . 1 222 233 . . 1003213594 . 8.687696485 . 104.691325 . A 155 GLY H A 155 GLY N 1 . . . 1 223 234 . . 614974373.8 . 9.277660999 . 117.3108022 . A 219 SER H A 219 SER N 1 . . . 1 224 235 . . 617325468.5 . 7.630485908 . 107.8727571 . A 229 ASN H A 229 ASN N 1 . . . 1 225 236 . . 826073846.8 . 7.388067473 . 121.9929224 . A 16 TRP H A 16 TRP N 1 . . . 1 226 237 . . 686219242 . 7.391885908 . 122.2443618 . A 212 LYS H A 212 LYS N 1 . . . 1 227 238 . . 441021142.8 . 8.985970405 . 131.2953402 . A 255 ILE H A 255 ILE N 1 . . . 1 228 239 . . 1180101177 . 8.93916607 . 125.5061515 . A 47 LEU H A 47 LEU N 1 . . . 1 229 240 . . 1191357716 . 8.203261492 . 123.0171836 . A 151 SER H A 151 SER N 1 . . . 1 230 241 . . 963041533.5 . 8.218779066 . 123.4344724 . A 77 ALA H A 77 ALA N 1 . . . 1 231 242 . . 453202027.3 . 8.654669593 . 126.0125175 . A 239 LEU H A 239 LEU N 1 . . . 1 232 243 . . 355638349.9 . 8.607594543 . 125.4180889 . A 188 LEU H A 188 LEU N 1 . . . 1 233 244 . . 1389814221 . 8.427481467 . 123.5632533 . A 60 LEU H A 60 LEU N 1 . . . 1 234 245 . . 983396349.4 . 8.499117413 . 124.0310907 . A 69 GLU H A 69 GLU N 1 . . . 1 235 246 . . 985202244.7 . 8.530841903 . 124.2512494 . A 122 HIS H A 122 HIS N 1 . . . 1 236 247 . . 1356594570 . 8.998218009 . 123.6005138 . A 120 LEU H A 120 LEU N 1 . . . 1 237 248 . . 929928168.3 . 9.042753581 . 123.2896415 . A 79 LEU H A 79 LEU N 1 . . . 1 238 249 . . 1059864164 . 9.012799268 . 123.2025051 . A 173 ALA H A 173 ALA N 1 . . . 1 239 250 . . 1386936629 . 8.906304169 . 122.9074215 . A 91 ILE H A 91 ILE N 1 . . . 1 240 251 . . 1009383392 . 8.579794821 . 121.9987728 . A 240 MET H A 240 MET N 1 . . . 1 241 252 . . 1142006559 . 8.868262543 . 121.3627341 . A 52 ASP H A 52 ASP N 1 . . . 1 242 253 . . 1061088273 . 8.871578264 . 120.7861383 . A 67 ASN H A 67 ASN N 1 . . . 1 243 254 . . 1084848090 . 9.025206679 . 119.6864478 . A 124 ASN H A 124 ASN N 1 . . . 1 244 255 . . 935825025.6 . 9.067205811 . 119.1395734 . A 252 ASN H A 252 ASN N 1 . . . 1 245 256 . . 1147825520 . 8.654908107 . 119.6507671 . A 190 TYR H A 190 TYR N 1 . . . 1 246 257 . . 1232286940 . 8.251563426 . 118.818575 . A 178 PHE H A 178 PHE N 1 . . . 1 247 258 . . 1072093991 . 8.014173119 . 116.6786274 . A 20 PHE H A 20 PHE N 1 . . . 1 248 259 . . 1147213319 . 8.147155878 . 115.9058702 . A 157 GLN H A 157 GLN N 1 . . . 1 249 260 . . 941978006.1 . 8.165839406 . 116.2981931 . A 186 GLU H A 186 GLU N 1 . . . 1 250 261 . . 1403885950 . 7.911962959 . 114.9072324 . A 138 ASP H A 138 ASP N 1 . . . 1 251 262 . . 1028857759 . 7.675671431 . 115.3768343 . A 28 GLN H A 28 GLN N 1 . . . 1 252 264 . . 1103724381 . 7.517087946 . 116.5098652 . A 129 ASP H A 129 ASP N 1 . . . 1 253 265 . . 1516429385 . 7.279805999 . 117.284955 . A 183 LEU H A 183 LEU N 1 . . . 1 254 266 . . 1556696581 . 7.770528723 . 120.1798127 . A 171 LYS H A 171 LYS N 1 . . . 1 255 267 . . 2079900189 . 7.984461853 . 120.7385756 . A 22 ILE H A 22 ILE N 1 . . . 1 256 268 . . 1085807335 . 8.017544296 . 120.5364699 . A 247 ALA H A 247 ALA N 1 . . . 1 257 269 . . 739443403.9 . 8.342854978 . 121.0892853 . A 233 GLU H A 233 GLU N 1 . . . 1 258 270 . . 943655161.4 . 8.400033335 . 120.8320444 . A 61 ASN H A 61 ASN N 1 . . . 1 259 271 . . 797917867 . 8.347265971 . 121.2378925 . A 152 ALA H A 152 ALA N 1 . . . 1 260 272 . . 1094299761 . 8.760533624 . 115.3629802 . A 73 SER H A 73 SER N 1 . . . 1 261 273 . . 723263325.2 . 8.856473896 . 114.4097875 . A 17 HIS H A 17 HIS N 1 . . . 1 262 274 . . 1038131030 . 8.512509134 . 115.0940099 . A 43 SER H A 43 SER N 1 . . . 1 263 275 . . 1907003401 . 7.18151588 . 114.6294648 . A 242 ASP H A 242 ASP N 1 . . . 1 264 276 . . 757236531.3 . 6.886176839 . 112.7137116 . A 254 GLN H A 254 GLN N 1 . . . 1 265 277 . . 731697701 . 6.847636445 . 112.4921101 . A 177 ASN H A 177 ASN N 1 . . . 1 266 278 . . 764015964.5 . 6.825671221 . 111.7849017 . A 74 GLN H A 74 GLN N 1 . . . 1 267 279 . . 664507874.4 . 7.061198467 . 110.2577794 . A 136 GLN H A 136 GLN N 1 . . . 1 268 281 . . 816036109.1 . 6.603696754 . 110.1048913 . A 124 ASN H A 124 ASN N 1 . . . 1 269 282 . . 584148277.7 . 7.55831846 . 112.0465703 . A 53 GLN H A 53 GLN N 1 . . . 1 270 283 . . 462513860.8 . 7.564921573 . 111.7866606 . A 74 GLN H A 74 GLN N 1 . . . 1 271 284 . . 1052278406 . 7.192003549 . 114.3950432 . A 24 LYS H A 24 LYS N 1 . . . 1 272 285 . . 1083156133 . 8.846929447 . 116.0139707 . A 103 GLN H A 103 GLN N 1 . . . 1 273 286 . . 966451563.7 . 8.863557302 . 115.8328633 . A 140 LEU H A 140 LEU N 1 . . . 1 274 287 . . 1140430874 . 7.612921065 . 120.7979599 . A 5 TRP H A 5 TRP N 1 . . . 1 275 288 . . 641551027.4 . 8.327223385 . 119.0647578 . A 243 ASN H A 243 ASN N 1 . . . 1 276 289 . . 712125376 . 9.87100782 . 130.3760307 . A 16 TRP HE1 A 16 TRP NE1 1 . . . 1 stop_ loop_ _nef_peak.index _nef_peak.peak_id _nef_peak.volume _nef_peak.volume_uncertainty _nef_peak.height _nef_peak.height_uncertainty _nef_peak.position_1 _nef_peak.position_uncertainty_1 _nef_peak.position_2 _nef_peak.position_uncertainty_2 _nef_peak.chain_code_1 _nef_peak.sequence_code_1 _nef_peak.residue_name_1 _nef_peak.atom_name_1 _nef_peak.chain_code_2 _nef_peak.sequence_code_2 _nef_peak.residue_name_2 _nef_peak.atom_name_2 _nef_peak.ccpn_figure_of_merit _nef_peak.ccpn_linked_integral _nef_peak.ccpn_annotation _nef_peak.ccpn_comment _nef_peak.ccpn_peak_list_serial 1 1 . . 703509440 . 12.19526037 . 133.3275896 . . . . . . . . . 1 . . . 2 2 2 . . 457715373.7 . 9.676028572 . 132.0194804 . A 110 ASP H A 110 ASP N 1 . . . 2 3 3 . . 870655877.4 . 8.996087804 . 131.5275074 . A 72 ASP H A 72 ASP N 1 . . . 2 4 4 . . 997672832 . 10.21663261 . 130.536354 . . . . . . . . . 1 . . . 2 5 6 . . 345420923.1 . 9.838566306 . 130.3842833 . A 118 LEU H A 118 LEU N 1 . . . 2 6 7 . . 477157503.8 . 8.996812272 . 129.6473471 . A 238 GLU H A 238 GLU N 1 . . . 2 7 8 . . 363320710.6 . 9.618175615 . 129.2093871 . . . . . . . . . 1 . . . 2 8 9 . . 454750675.7 . 8.178373014 . 129.6706119 . A 208 TRP H A 208 TRP N 1 . . . 2 9 11 . . 337262665.8 . 10.06630127 . 129.3954821 . A 146 PHE H A 146 PHE N 1 . . . 2 10 12 . . 488733625.2 . 7.703121005 . 128.6776 . A 41 ASP H A 41 ASP N 1 . . . 2 11 13 . . 585568104.5 . 9.680173513 . 128.3403989 . A 210 VAL H A 210 VAL N 1 . . . 2 12 14 . . 620227052.2 . 7.358128896 . 128.3032619 . A 34 ASP H A 34 ASP N 1 . . . 2 13 16 . . 465995600.2 . 8.735124253 . 128.2716682 . A 33 ILE H A 33 ILE N 1 . . . 2 14 17 . . 634414221.4 . 8.51504308 . 127.9675184 . A 143 LEU H A 143 LEU N 1 . . . 2 15 18 . . 244974746.1 . 7.932125378 . 128.0260088 . A 179 ASP H A 179 ASP N 1 . . . 2 16 19 . . 737651637.1 . 7.486013902 . 127.2738321 . A 38 ALA H A 38 ALA N 1 . . . 2 17 20 . . 469488394.7 . 8.346512689 . 127.023951 . A 49 VAL H A 49 VAL N 1 . . . 2 18 21 . . 450697415.2 . 8.770813092 . 127.2656345 . A 209 ILE H A 209 ILE N 1 . . . 2 19 22 . . 582500992 . 10.83394203 . 126.8481972 . . . . . . . . . 1 . . . 2 20 23 . . 286521629.1 . 10.49879598 . 126.655654 . A 245 ARG H A 245 ARG N 1 . . . 2 21 24 . . 510106472.5 . 9.029557175 . 126.6807311 . A 211 LEU H A 211 LEU N 1 . . . 2 22 25 . . 225231211.8 . 8.661771584 . 126.7532307 . A 40 TYR H A 40 TYR N 1 . . . 2 23 26 . . 450891519.7 . 9.205027299 . 126.130922 . A 121 VAL H A 121 VAL N 1 . . . 2 24 27 . . 588540345.7 . 8.761393019 . 126.3866649 . A 256 LYS H A 256 LYS N 1 . . . 2 25 28 . . 442828549.9 . 9.917733643 . 126.2327622 . A 56 SER H A 56 SER N 1 . . . 2 26 29 . . 525266134.1 . 8.528407405 . 126.4435458 . A 88 TYR H A 88 TYR N 1 . . . 2 27 30 . . 724503773 . 8.653486724 . 125.7053153 . A 250 LEU H A 250 LEU N 1 . . . 2 28 32 . . 557128872.9 . 8.146025153 . 125.6235975 . A 193 TYR H A 193 TYR N 1 . . . 2 29 34 . . 567749269.2 . 8.937262463 . 125.2518273 . A 119 HIS H A 119 HIS N 1 . . . 2 30 36 . . 597968882.4 . 7.976736426 . 125.1950767 . A 175 PHE H A 175 PHE N 1 . . . 2 31 37 . . 500581384.4 . 8.460837693 . 124.9150141 . A 207 THR H A 207 THR N 1 . . . 2 32 38 . . 657307357.6 . 8.665604107 . 124.4838473 . A 204 GLU H A 204 GLU N 1 . . . 2 33 40 . . 609319683 . 8.888839658 . 124.4620986 . A 85 ASP H A 85 ASP N 1 . . . 2 34 41 . . 1066849686 . 8.273623444 . 124.3810005 . A 112 LYS H A 112 LYS N 1 . . . 2 35 42 . . 1045068874 . 7.954234128 . 124.200476 . A 133 ALA H A 133 ALA N 1 . . . 2 36 43 . . 447623923.8 . 9.249638348 . 124.1925587 . A 145 ILE H A 145 ILE N 1 . . . 2 37 45 . . 595450743.8 . 7.682480066 . 124.109076 . A 260 LYS H A 260 LYS N 1 . . . 2 38 47 . . 616964175.8 . 7.102954241 . 125.0558744 . A 142 VAL H A 142 VAL N 1 . . . 2 39 48 . . 1201811196 . 7.968283138 . 124.0645425 . A 76 LYS H A 76 LYS N 1 . . . 2 40 49 . . 902215925.1 . 8.684565065 . 123.8147049 . A 153 LYS H A 153 LYS N 1 . . . 2 41 50 . . 1394252436 . 8.446925509 . 123.7393803 . A 257 ALA H A 257 ALA N 1 . . . 2 42 51 . . 827742840 . 9.051823735 . 123.8628339 . A 51 TYR H A 51 TYR N 1 . . . 2 43 52 . . 1515628190 . 8.415881163 . 121.6296224 . A 65 ALA H A 65 ALA N 1 . . . 2 44 53 . . 1822242560 . 8.21024087 . 123.2041949 . A 237 GLU H A 237 GLU N 1 . . . 2 45 54 . . 672049466.4 . 8.085621557 . 123.4220883 . A 62 ASN H A 62 ASN N 1 . . . 2 46 55 . . 532493372.5 . 8.660772506 . 123.0192364 . A 23 ALA H A 23 ALA N 1 . . . 2 47 57 . . 612662315.5 . 7.051078132 . 122.998291 . A 44 LEU H A 44 LEU N 1 . . . 2 48 58 . . 595511919.5 . 8.980961093 . 123.0777506 . A 141 ALA H A 141 ALA N 1 . . . 2 49 59 . . 480973889.8 . 7.467219124 . 122.6144822 . A 45 LYS H A 45 LYS N 1 . . . 2 50 60 . . 832476834.6 . 8.405002493 . 122.6215021 . A 50 SER H A 50 SER N 1 . . . 2 51 61 . . 710217228.5 . 7.949968808 . 123.0075383 . A 126 LYS H A 126 LYS N 1 . . . 2 52 62 . . 545975307.8 . 8.592368898 . 122.6565963 . A 89 ARG H A 89 ARG N 1 . . . 2 53 63 . . 645011238.1 . 8.1878944 . 122.5045215 . A 39 LYS H A 39 LYS N 1 . . . 2 54 64 . . 937276096 . 10.29274306 . 122.2026712 . A 35 THR H A 35 THR N 1 . . . 2 55 65 . . 483659490.1 . 9.018531479 . 122.1258202 . A 59 ILE H A 59 ILE N 1 . . . 2 56 66 . . 433267580.1 . 7.810187522 . 122.0833911 . A 157 GLN H A 157 GLN N 1 . . . 2 57 67 . . 914432108.8 . 8.588188796 . 121.9260878 . A 174 ASP H A 174 ASP N 1 . . . 2 58 68 . . 534209846.6 . 8.744862885 . 121.8450972 . A 248 GLN H A 248 GLN N 1 . . . 2 59 69 . . 664577675.5 . 8.69201008 . 121.8554137 . A 68 VAL H A 68 VAL N 1 . . . 2 60 70 . . 413326748.6 . 7.885996148 . 121.7852653 . A 113 LYS H A 113 LYS N 1 . . . 2 61 71 . . 1026670377 . 7.372971046 . 121.7667449 . A 189 ASP H A 189 ASP N 1 . . . 2 62 72 . . 560942816.4 . 7.081538834 . 121.4556743 . A 163 LEU H A 163 LEU N 1 . . . 2 63 73 . . 509932526.8 . 8.859073497 . 121.5743107 . A 213 GLU H A 213 GLU N 1 . . . 2 64 74 . . 1642419714 . 8.424571985 . 121.5134942 . A 149 VAL H A 149 VAL N 1 . . . 2 65 75 . . 430427827.7 . 9.453934788 . 121.4759763 . A 117 GLU H A 117 GLU N 1 . . . 2 66 76 . . 605434903.6 . 8.158154691 . 121.0808731 . A 114 TYR H A 114 TYR N 1 . . . 2 67 77 . . 565235406.9 . 7.59948909 . 120.1305942 . A 115 ALA H A 115 ALA N 1 . . . 2 68 78 . . 514917851.2 . 8.847268934 . 121.4257299 . A 27 ARG H A 27 ARG N 1 . . . 2 69 79 . . 1657410273 . 8.40417356 . 120.9324383 . A 80 LYS H A 80 LYS N 1 . . . 2 70 80 . . 1996176072 . 7.954687654 . 120.6375228 . A 223 LEU H A 223 LEU N 1 . . . 2 71 81 . . 596012525.6 . 8.733628354 . 120.6591522 . A 196 SER H A 196 SER N 1 . . . 2 72 82 . . 827552128 . 7.483776838 . 120.5168883 . A 169 LYS H A 169 LYS N 1 . . . 2 73 83 . . 426976177.1 . 9.417385631 . 120.6000764 . A 55 THR H A 55 THR N 1 . . . 2 74 84 . . 376608049.3 . 9.174534216 . 120.403016 . A 202 LEU H A 202 LEU N 1 . . . 2 75 86 . . 442436820.2 . 8.255487552 . 120.3334405 . A 147 LEU H A 147 LEU N 1 . . . 2 76 87 . . 1478731061 . 7.44024825 . 120.2303422 . A 54 ALA H A 54 ALA N 1 . . . 2 77 88 . . 1608519709 . 7.81243315 . 120.1144255 . A 84 LEU H A 84 LEU N 1 . . . 2 78 89 . . 738401032.7 . 7.465178599 . 119.9804968 . A 130 PHE H A 130 PHE N 1 . . . 2 79 90 . . 896408044.2 . 7.333590758 . 119.8792226 . A 235 GLU H A 235 GLU N 1 . . . 2 80 91 . . 444726099.4 . 6.933432256 . 119.7051762 . A 18 LYS H A 18 LYS N 1 . . . 2 81 92 . . 670700439.8 . 8.646246425 . 119.6810679 . A 7 TYR H A 7 TYR N 1 . . . 2 82 93 . . 706072436.8 . 8.934277751 . 119.746072 . A 148 LYS H A 148 LYS N 1 . . . 2 83 94 . . 913343448.7 . 8.452545523 . 119.3213529 . A 48 SER H A 48 SER N 1 . . . 2 84 95 . . 453316776.3 . 7.620212308 . 119.1197119 . A 132 LYS H A 132 LYS N 1 . . . 2 85 97 . . 667947524.9 . 7.11485052 . 119.2489516 . A 228 LEU H A 228 LEU N 1 . . . 2 86 99 . . 485240661.7 . 9.087737063 . 118.9010185 . A 123 TRP H A 123 TRP N 1 . . . 2 87 100 . . 624889060.1 . 9.625738671 . 119.3102293 . A 97 TRP H A 97 TRP N 1 . . . 2 88 104 . . 627401715.9 . 7.385490882 . 118.9564999 . A 100 LEU H A 100 LEU N 1 . . . 2 89 106 . . 495951878.7 . 8.248484433 . 118.8607104 . A 106 GLU H A 106 GLU N 1 . . . 2 90 107 . . 464012549.5 . 8.617915475 . 119.1331761 . A 70 PHE H A 70 PHE N 1 . . . 2 91 108 . . 868445277.5 . 7.12079866 . 118.4885773 . A 225 PHE H A 225 PHE N 1 . . . 2 92 109 . . 611795025.9 . 7.650183104 . 118.3832947 . A 109 VAL H A 109 VAL N 1 . . . 2 93 110 . . 617546352 . 7.317087274 . 118.3715966 . A 253 ARG H A 253 ARG N 1 . . . 2 94 111 . . 564795474.4 . 8.875254938 . 118.4459897 . A 229 ASN H A 229 ASN N 1 . . . 2 95 112 . . 1091754106 . 8.332245062 . 118.2138321 . A 181 ARG H A 181 ARG N 1 . . . 2 96 113 . . 404998069.3 . 8.145732974 . 118.4088458 . A 29 SER H A 29 SER N 1 . . . 2 97 114 . . 330733115.1 . 8.512924649 . 118.0433518 . A 254 GLN H A 254 GLN N 1 . . . 2 98 115 . . 402970750.7 . 7.967152875 . 116.9016364 . A 197 LEU H A 197 LEU N 1 . . . 2 99 116 . . 588927691.7 . 7.529491297 . 118.2043742 . A 136 GLN H A 136 GLN N 1 . . . 2 100 118 . . 685854735.4 . 6.698480733 . 117.9504662 . A 259 PHE H A 259 PHE N 1 . . . 2 101 119 . . 673476685.8 . 9.108985276 . 117.8423801 . A 150 GLY H A 150 GLY N 1 . . . 2 102 120 . . 546899507.3 . 7.534998834 . 117.7386179 . A 221 GLN H A 221 GLN N 1 . . . 2 103 121 . . 269427056.6 . 10.70413776 . 117.7263331 . A 107 HIS H A 107 HIS N 1 . . . 2 104 122 . . 494557436.7 . 8.909597858 . 117.6499174 . A 57 LEU H A 57 LEU N 1 . . . 2 105 123 . . 555603808 . 7.688846013 . 117.5410339 . A 74 GLN H A 74 GLN N 1 . . . 2 106 124 . . 1097353995 . 9.319161405 . 117.7670978 . A 26 GLU H A 26 GLU N 1 . . . 2 107 125 . . 731595098.6 . 8.372380574 . 117.6752266 . A 161 ASP H A 161 ASP N 1 . . . 2 108 126 . . 512286528.2 . 8.831687745 . 117.4084735 . A 230 PHE H A 230 PHE N 1 . . . 2 109 127 . . 1516949061 . 7.31399119 . 117.243345 . A 167 LYS H A 167 LYS N 1 . . . 2 110 128 . . 509548137.9 . 8.117402024 . 117.0158992 . A 125 THR H A 125 THR N 1 . . . 2 111 129 . . 981296671.5 . 9.574146869 . 117.1761119 . A 191 TRP H A 191 TRP N 1 . . . 2 112 130 . . 462876621.4 . 8.395989699 . 116.8858909 . A 87 THR H A 87 THR N 1 . . . 2 113 132 . . 833156310.7 . 8.778457525 . 116.6537334 . A 95 PHE H A 95 PHE N 1 . . . 2 114 133 . . 400099374.8 . 8.280304987 . 116.8023142 . A 64 HIS H A 64 HIS N 1 . . . 2 115 134 . . 1073187068 . 7.505435721 . 116.5746729 . A 156 LEU H A 156 LEU N 1 . . . 2 116 135 . . 1606407808 . 8.074966873 . 116.6249804 . A 216 SER H A 216 SER N 1 . . . 2 117 136 . . 692451489.9 . 8.82095395 . 116.4958662 . A 170 GLY H A 170 GLY N 1 . . . 2 118 137 . . 358523974.9 . 8.455170538 . 116.5203006 . A 218 SER H A 218 SER N 1 . . . 2 119 138 . . 1398573308 . 7.411654272 . 116.0809333 . A 166 ILE H A 166 ILE N 1 . . . 2 120 139 . . 477310686.5 . 8.9059468 . 116.2079909 . A 258 SER H A 258 SER N 1 . . . 2 121 140 . . 293192741.5 . 6.926468242 . 116.1947027 . A 231 ASN H A 231 ASN N 1 . . . 2 122 141 . . 1136481194 . 7.395418633 . 116.0425957 . A 103 GLN H A 103 GLN N 1 . . . 2 123 142 . . 455208859.2 . 6.746910417 . 115.9192354 . A 157 GLN H A 157 GLN N 1 . . . 2 124 143 . . 628913659.5 . 8.807284358 . 115.6194882 . A 158 LYS H A 158 LYS N 1 . . . 2 125 144 . . 1958696814 . 8.420942408 . 115.9629133 . A 78 VAL H A 78 VAL N 1 . . . 2 126 145 . . 1091926435 . 8.183423903 . 115.8999259 . A 164 ASP H A 164 ASP N 1 . . . 2 127 146 . . 662367181.2 . 8.530561712 . 115.6600991 . A 217 VAL H A 217 VAL N 1 . . . 2 128 147 . . 617059648 . 9.667244716 . 115.5478734 . A 177 ASN H A 177 ASN N 1 . . . 2 129 148 . . 2081853952 . 8.723484123 . 115.5131573 . A 15 HIS H A 15 HIS N 1 . . . 2 130 149 . . 776235726.1 . 7.563464511 . 115.2703031 . A 127 TYR H A 127 TYR N 1 . . . 2 131 150 . . 1099621886 . 7.375995027 . 115.3338225 . A 92 GLN H A 92 GLN N 1 . . . 2 132 151 . . 316230588.1 . 8.823314863 . 115.1122072 . A 96 HIS H A 96 HIS N 1 . . . 2 133 152 . . 1075852597 . 8.496680608 . 115.1695102 . A 71 ASP H A 71 ASP N 1 . . . 2 134 153 . . 589841783.1 . 9.656342286 . 114.9634904 . A 192 THR H A 192 THR N 1 . . . 2 135 154 . . 524452312.3 . 6.916849073 . 114.971628 . A 224 LYS H A 224 LYS N 1 . . . 2 136 155 . . 483430930.4 . 6.732481664 . 114.9606093 . A 241 VAL H A 241 VAL N 1 . . . 2 137 156 . . 509144113.1 . 8.053657626 . 114.759327 . A 176 THR H A 176 THR N 1 . . . 2 138 157 . . 869806311.9 . 7.86006247 . 114.8707639 . A 103 GLN H A 103 GLN N 1 . . . 2 139 158 . . 1155086237 . 7.142046218 . 114.6015324 . A 58 ARG H A 58 ARG N 1 . . . 2 140 159 . . 438436078.8 . 7.540171297 . 114.2994795 . A 205 CYS H A 205 CYS N 1 . . . 2 141 160 . . 1063624954 . 7.198721068 . 114.5219173 . A 19 ASP H A 19 ASP N 1 . . . 2 142 161 . . 429319936.1 . 8.848071211 . 114.4915877 . A 251 LYS H A 251 LYS N 1 . . . 2 143 162 . . 1154540882 . 7.324215379 . 114.3945332 . A 222 VAL H A 222 VAL N 1 . . . 2 144 163 . . 253832408.4 . 8.001717551 . 114.0999996 . A 53 GLN H A 53 GLN N 1 . . . 2 145 164 . . 522839942.1 . 9.958420185 . 113.9775546 . A 144 GLY H A 144 GLY N 1 . . . 2 146 165 . . 513567933.9 . 6.455943828 . 114.0172251 . A 244 TRP H A 244 TRP N 1 . . . 2 147 166 . . 534689536.3 . 6.875269902 . 113.7735396 . A 227 LYS H A 227 LYS N 1 . . . 2 148 167 . . 685858576.7 . 6.54009828 . 113.3628992 . A 135 GLN H A 135 GLN N 1 . . . 2 149 168 . . 1075158653 . 7.310046666 . 114.3069566 . A 160 VAL H A 160 VAL N 1 . . . 2 150 169 . . 966037076 . 8.638910308 . 113.5404548 . A 93 PHE H A 93 PHE N 1 . . . 2 151 170 . . 766728486.9 . 8.277942624 . 113.4685308 . A 172 SER H A 172 SER N 1 . . . 2 152 171 . . 353220999.2 . 6.943684242 . 113.5904209 . A 252 ASN H A 252 ASN N 1 . . . 2 153 172 . . 712913309.2 . 7.999356638 . 113.3013776 . A 165 SER H A 165 SER N 1 . . . 2 154 174 . . 620479240.3 . 8.181553266 . 113.3916133 . . . . . . . . . 1 . . . 2 155 175 . . 578072921.3 . 8.919705302 . 113.1152968 . A 215 ILE H A 215 ILE N 1 . . . 2 156 176 . . 804789864.9 . 7.142451338 . 113.9009237 . A 162 VAL H A 162 VAL N 1 . . . 2 157 177 . . 736485715.6 . 6.634686777 . 113.0323385 . A 184 LEU H A 184 LEU N 1 . . . 2 158 178 . . 514252880.9 . 7.626196603 . 112.7568836 . A 254 GLN H A 254 GLN N 1 . . . 2 159 179 . . 642113572 . 7.034768823 . 113.1525379 . A 159 VAL H A 159 VAL N 1 . . . 2 160 180 . . 900823424 . 7.552624329 . 112.2620784 . A 177 ASN H A 177 ASN N 1 . . . 2 161 181 . . 1360240665 . 6.814576374 . 112.2599715 . A 53 GLN H A 53 GLN N 1 . . . 2 162 182 . . 587676138.4 . 8.178798622 . 112.1761618 . A 116 ALA H A 116 ALA N 1 . . . 2 163 183 . . 372074129.6 . 8.445545334 . 111.8626172 . A 99 SER H A 99 SER N 1 . . . 2 164 184 . . 1109326408 . 6.787038498 . 111.6387066 . . . . . . . . . 1 . . . 2 165 185 . . 930160846.1 . 7.416628401 . 111.6297085 . A 135 GLN H A 135 GLN N 1 . . . 2 166 186 . . 1920863232 . 7.635923253 . 111.2906098 . A 187 SER H A 187 SER N 1 . . . 2 167 189 . . 538701727.4 . 5.770565576 . 110.218876 . A 203 LEU H A 203 LEU N 1 . . . 2 168 190 . . 397629150.8 . 9.355884102 . 110.800131 . A 195 GLY H A 195 GLY N 1 . . . 2 169 191 . . 408671226.4 . 8.287386274 . 110.4969141 . A 8 GLY H A 8 GLY N 1 . . . 2 170 192 . . 520432042.3 . 8.153692933 . 110.5136229 . A 231 ASN H A 231 ASN N 1 . . . 2 171 193 . . 645666284.3 . 7.075541822 . 110.0356355 . A 124 ASN H A 124 ASN N 1 . . . 2 172 194 . . 412490618 . 6.583433236 . 110.155986 . A 136 GLN H A 136 GLN N 1 . . . 2 173 195 . . 678355317.4 . 7.099817117 . 109.9459031 . A 66 PHE H A 66 PHE N 1 . . . 2 174 196 . . 574569903.6 . 7.449655771 . 109.7893301 . A 221 GLN H A 221 GLN N 1 . . . 2 175 197 . . 386269570.6 . 6.848610783 . 109.7949345 . . . . . A 221 GLN N 1 . . . 2 176 197 . . 386269570.6 . 6.848610783 . 109.7949345 . . . . . A 221 GLN ND1 1 . . . 2 177 198 . . 350769633.9 . 9.859353226 . 109.6452461 . A 111 LYS H A 111 LYS N 1 . . . 2 178 200 . . 258863046.9 . 8.001623718 . 108.9935961 . A 6 GLY H A 6 GLY N 1 . . . 2 179 201 . . 368651394.9 . 7.825688523 . 109.3345891 . A 86 GLY H A 86 GLY N 1 . . . 2 180 202 . . 1772355710 . 7.385451864 . 109.0518536 . A 108 THR H A 108 THR N 1 . . . 2 181 204 . . 615978299.3 . 6.680324945 . 108.9725395 . A 226 ARG H A 226 ARG N 1 . . . 2 182 205 . . 367666042.6 . 9.578367876 . 109.0448826 . A 63 GLY H A 63 GLY N 1 . . . 2 183 206 . . 477592643.9 . 8.287199685 . 108.6626323 . A 25 GLY H A 25 GLY N 1 . . . 2 184 207 . . 1085860483 . 7.079395073 . 108.5420648 . A 82 GLY H A 82 GLY N 1 . . . 2 185 208 . . 629995732.5 . 7.448848831 . 108.4924397 . A 12 GLY H A 12 GLY N 1 . . . 2 186 209 . . 1498369188 . 7.629696965 . 108.2756695 . A 37 THR H A 37 THR N 1 . . . 2 187 210 . . 1119419431 . 6.964914487 . 107.5008608 . A 199 THR H A 199 THR N 1 . . . 2 188 212 . . 561300628.1 . 6.4431949 . 108.0197649 . A 229 ASN H A 229 ASN N 1 . . . 2 189 213 . . 316207762.9 . 8.027121572 . 107.5895071 . . . . . . . . . 1 . . . 2 190 214 . . 1123043033 . 7.302330816 . 107.6123924 . A 105 SER H A 105 SER N 1 . . . 2 191 215 . . 897644509.8 . 7.880696414 . 107.457193 . A 139 GLY H A 139 GLY N 1 . . . 2 192 216 . . 934115557.3 . 6.98066737 . 107.5001341 . A 61 ASN HD21 A 61 ASN ND2 1 . . . 2 193 217 . . 385252300 . 6.823113065 . 107.4781877 . A 61 ASN HD22 A 61 ASN ND2 1 . . . 2 194 219 . . 920123662 . 7.866053448 . 107.4615686 . A 128 GLY H A 128 GLY N 1 . . . 2 195 220 . . 420824095.5 . 6.325904771 . 106.81626 . A 31 VAL H A 31 VAL N 1 . . . 2 196 222 . . 681787042.1 . 8.965442607 . 106.3759731 . A 81 GLY H A 81 GLY N 1 . . . 2 197 223 . . 388725978.6 . 8.243606751 . 106.4164676 . A 104 GLY H A 104 GLY N 1 . . . 2 198 225 . . 307044768 . 7.228236396 . 106.0023373 . A 67 ASN HD22 A 67 ASN ND2 1 . . . 2 199 226 . . 352494880 . 5.824960634 . 106.0804622 . A 67 ASN HD21 A 67 ASN ND2 1 . . . 2 200 227 . . 453721915.2 . 8.674652952 . 104.6677593 . A 232 GLY H A 232 GLY N 1 . . . 2 201 229 . . 590657306.3 . 8.100732944 . 103.347997 . A 131 GLY H A 131 GLY N 1 . . . 2 202 230 . . 310277189.5 . 7.635189532 . 102.6473843 . A 102 GLY H A 102 GLY N 1 . . . 2 203 231 . . 426064063 . 7.307285042 . 102.5359231 . A 182 GLY H A 182 GLY N 1 . . . 2 204 232 . . 1749047808 . 6.616148103 . 98.77178787 . A 168 THR H A 168 THR N 1 . . . 2 205 233 . . 454530858 . 8.669232263 . 104.6654027 . A 155 GLY H A 155 GLY N 1 . . . 2 206 234 . . 318835027.3 . 9.275539296 . 117.3341831 . A 219 SER H A 219 SER N 1 . . . 2 207 235 . . 1536320879 . 7.634940863 . 108.0964205 . A 229 ASN H A 229 ASN N 1 . . . 2 208 236 . . 1019907154 . 7.359616515 . 121.7707838 . A 16 TRP H A 16 TRP N 1 . . . 2 209 237 . . 483020168.8 . 7.459714664 . 122.6254719 . A 212 LYS H A 212 LYS N 1 . . . 2 210 238 . . 812872483.7 . 8.996087804 . 131.4122627 . A 255 ILE H A 255 ILE N 1 . . . 2 211 239 . . 580092092.4 . 8.940805595 . 125.3540275 . A 47 LEU H A 47 LEU N 1 . . . 2 212 240 . . 1633934826 . 8.19984293 . 123.0678704 . A 151 SER H A 151 SER N 1 . . . 2 213 241 . . 1742141418 . 8.194436529 . 123.2307447 . A 77 ALA H A 77 ALA N 1 . . . 2 214 242 . . 449820363.3 . 8.825664912 . 126.2665829 . A 239 LEU H A 239 LEU N 1 . . . 2 215 243 . . 333861042.2 . 8.612989384 . 125.3653189 . A 188 LEU H A 188 LEU N 1 . . . 2 216 244 . . 1389814221 . 8.427481467 . 123.5632533 . A 60 LEU H A 60 LEU N 1 . . . 2 217 245 . . 1017756130 . 8.474548353 . 123.9248745 . A 69 GLU H A 69 GLU N 1 . . . 2 218 247 . . 740557865.6 . 9.042375382 . 123.7141791 . A 120 LEU H A 120 LEU N 1 . . . 2 219 248 . . 570430147 . 9.005817488 . 123.135071 . A 79 LEU H A 79 LEU N 1 . . . 2 220 249 . . 515790138.6 . 8.977817865 . 123.2159537 . A 173 ALA H A 173 ALA N 1 . . . 2 221 250 . . 1337067582 . 8.896107295 . 122.8875822 . A 91 ILE H A 91 ILE N 1 . . . 2 222 251 . . 1009383392 . 8.579794821 . 121.9987728 . A 240 MET H A 240 MET N 1 . . . 2 223 252 . . 422876009.8 . 8.843877855 . 121.3339899 . A 52 ASP H A 52 ASP N 1 . . . 2 224 253 . . 630302698.8 . 8.817014141 . 120.7079518 . A 67 ASN H A 67 ASN N 1 . . . 2 225 254 . . 715115169.4 . 8.990939651 . 119.653209 . A 124 ASN H A 124 ASN N 1 . . . 2 226 255 . . 492691583.6 . 9.080654326 . 119.0217404 . A 252 ASN H A 252 ASN N 1 . . . 2 227 256 . . 467955751 . 8.686381937 . 118.5945705 . A 190 TYR H A 190 TYR N 1 . . . 2 228 257 . . 523710723.9 . 8.250670463 . 118.7489308 . A 178 PHE H A 178 PHE N 1 . . . 2 229 258 . . 1072093991 . 8.014173119 . 116.6786274 . A 20 PHE H A 20 PHE N 1 . . . 2 230 259 . . 1147213319 . 8.147155878 . 115.9058702 . A 157 GLN H A 157 GLN N 1 . . . 2 231 260 . . 1188875100 . 8.169159145 . 116.1814522 . A 186 GLU H A 186 GLU N 1 . . . 2 232 261 . . 874918173.8 . 7.876588857 . 114.9450543 . A 138 ASP H A 138 ASP N 1 . . . 2 233 262 . . 702186752.7 . 7.612042954 . 115.3419566 . A 28 GLN H A 28 GLN N 1 . . . 2 234 263 . . 1328862973 . 7.429488597 . 116.1555371 . A 231 ASN H A 231 ASN N 1 . . . 2 235 264 . . 1015687695 . 7.50033615 . 116.434264 . A 129 ASP H A 129 ASP N 1 . . . 2 236 265 . . 1516429385 . 7.279805999 . 117.284955 . A 183 LEU H A 183 LEU N 1 . . . 2 237 266 . . 1556696581 . 7.770528723 . 120.1798127 . A 171 LYS H A 171 LYS N 1 . . . 2 238 267 . . 2079900189 . 7.984461853 . 120.7385756 . A 22 ILE H A 22 ILE N 1 . . . 2 239 268 . . 2113155842 . 7.996617699 . 120.6199336 . A 247 ALA H A 247 ALA N 1 . . . 2 240 269 . . 739443403.9 . 8.342854978 . 121.0892853 . A 233 GLU H A 233 GLU N 1 . . . 2 241 270 . . 1028503770 . 8.384979793 . 120.942216 . A 61 ASN H A 61 ASN N 1 . . . 2 242 271 . . 797917867 . 8.347265971 . 121.2378925 . A 152 ALA H A 152 ALA N 1 . . . 2 243 272 . . 1094299761 . 8.760533624 . 115.3629802 . A 73 SER H A 73 SER N 1 . . . 2 244 273 . . 412178877.7 . 8.848071211 . 114.3886368 . A 17 HIS H A 17 HIS N 1 . . . 2 245 274 . . 1038131030 . 8.512509134 . 115.0940099 . A 43 SER H A 43 SER N 1 . . . 2 246 275 . . 1166898723 . 7.172407744 . 114.5617248 . A 242 ASP H A 242 ASP N 1 . . . 2 247 276 . . 720116867.2 . 6.897157708 . 112.7199136 . A 254 GLN H A 254 GLN N 1 . . . 2 248 277 . . 731697701 . 6.847636445 . 112.4921101 . A 177 ASN H A 177 ASN N 1 . . . 2 249 278 . . 974234895.6 . 6.824490009 . 111.7987294 . A 74 GLN H A 74 GLN N 1 . . . 2 250 279 . . 522300345.1 . 7.057693324 . 110.1660152 . A 136 GLN H A 136 GLN N 1 . . . 2 251 281 . . 364679473 . 6.585983021 . 110.0356355 . A 124 ASN H A 124 ASN N 1 . . . 2 252 282 . . 584148277.7 . 7.55831846 . 112.0465703 . A 53 GLN H A 53 GLN N 1 . . . 2 253 283 . . 506612846.1 . 7.577264745 . 111.7986187 . A 74 GLN H A 74 GLN N 1 . . . 2 254 284 . . 1052278406 . 7.192003549 . 114.3950432 . A 24 LYS H A 24 LYS N 1 . . . 2 255 285 . . 578939297.4 . 8.775914705 . 115.7131498 . A 103 GLN H A 103 GLN N 1 . . . 2 256 286 . . 696382642.3 . 8.818841598 . 115.720955 . A 140 LEU H A 140 LEU N 1 . . . 2 257 287 . . 480789597.5 . 7.615402723 . 120.7614968 . A 5 TRP H A 5 TRP N 1 . . . 2 258 288 . . 935047987.8 . 8.431404022 . 119.2306426 . A 243 ASN H A 243 ASN N 1 . . . 2 259 289 . . 387672395.8 . 8.859146883 . 112.2839573 . A 198 THR H A 198 THR N 1 . . . 2 stop_ ; loop_ _Chem_shift_perturbation_experiment.Experiment_ID _Chem_shift_perturbation_experiment.Experiment_name _Chem_shift_perturbation_experiment.Sample_ID _Chem_shift_perturbation_experiment.Sample_label _Chem_shift_perturbation_experiment.Sample_state _Chem_shift_perturbation_experiment.Entry_ID _Chem_shift_perturbation_experiment.Chem_shift_perturbation_list_ID 1 '2D 1H-15N HSQC' . . . 52196 1 stop_ loop_ _Chem_shift_perturbation_software.Software_ID _Chem_shift_perturbation_software.Software_label _Chem_shift_perturbation_software.Method_ID _Chem_shift_perturbation_software.Method_label _Chem_shift_perturbation_software.Entry_ID _Chem_shift_perturbation_software.Chem_shift_perturbation_list_ID 1 $software_1 . . 52196 1 stop_ save_