data_50333 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50333 _Entry.Title ; Backbone relaxation rates for the solute binding protein PiuA bound to Ga(III) 4-LICAM ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-06-19 _Entry.Accession_date 2020-06-19 _Entry.Last_release_date 2020-06-19 _Entry.Original_release_date 2020-06-19 _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 . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Katherine Edmonds . A. . . 50333 2 Yifan Zhang . . . . 50333 3 Hongwei Wu . . . . 50333 4 David Giedroc . P. . . 50333 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID heteronucl_NOEs 1 50333 heteronucl_T1_relaxation 1 50333 heteronucl_T2_relaxation 1 50333 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'T1 relaxation values' 251 50333 'T2 relaxation values' 251 50333 'heteronuclear NOE values' 251 50333 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 2 . . 2021-05-13 2020-06-19 update BMRB 'update entry citation' 50333 1 . . 2020-08-25 2020-06-19 original author 'original release' 50333 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 28056 'Backbone assignments of the apo form of the solute binding protein PiuA' 50333 BMRB 28057 'Backbone assignments of the solute binding protein PiuA bound to Ga(III) 4-LICAM' 50333 BMRB 50332 'Backbone relaxation rates for apo form of the solute binding protein PiuA' 50333 PDB 4JCC 'Crystal structure of a close homolog' 50333 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50333 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32795535 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; The pneumococcal iron uptake protein A (PiuA) specifically recognizes tetradentate FeIII bis- and mono-catechol complexes ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 432 _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 5390 _Citation.Page_last 5410 _Citation.Year 2020 _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 Yifan Zhang . . . . 50333 1 2 Katherine Edmonds . A. . . 50333 1 3 Daniel Raines . J. . . 50333 1 4 Brennan Murphy . A. . . 50333 1 5 Hongwei Wu . . . . 50333 1 6 Chuchu Guo . . . . 50333 1 7 Elizabeth Nolan . M. . . 50333 1 8 Michael VanNieuwenhze . S. . . 50333 1 9 Anne- Duhme-Klair . K. . . 50333 1 10 David Giedroc . P. . . 50333 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50333 _Assembly.ID 1 _Assembly.Name 'Ga(III) 4-LICAM PiuA' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 1 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 PiuA 1 $entity_1 . . yes native no no . . . 50333 1 2 Ga(III) 2 $entity_GA . . no na no no . . . 50333 1 3 4-LICAM 3 $entity_LCM . . no na no no . . . 50333 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'iron uptake' 50333 1 'solute binding for ABC transporter' 50333 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50333 _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 ; SHMSAPTEITIKSSLDEVKL SKVPEKIVTFDLGAADTIRA LGFEKNIVGMPTKTVPTYLK DLVGTVKNVGSMKEPDLEAI AALEPDLIIASPRTQKFVDK FKEIAPTVLFQASKDDYWTS TKANIESLASAFGETSTQKA KEELAKLDKSIQEVATKNES SDKKALAILLNEGKMAAFGA KSRFSFLYQTLKFKPTDTKF EDSRHGQEVSFESVKEINPD ILFVINRTLAIGGDNSSNDG VLENALIAETPAAKNGKIIQ LTPDLWYLSGGGLESTKLMI EDIQKALK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; The first 3 residues of this construct are a cloning artifact. Remaining residues are the soluble, extracellular domain, residues 37-321. ; _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 288 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _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_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Substrate binding protein of ABC transporter' 50333 1 'iron uptake' 50333 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 SER . 50333 1 2 2 HIS . 50333 1 3 3 MET . 50333 1 4 37 SER . 50333 1 5 38 ALA . 50333 1 6 39 PRO . 50333 1 7 40 THR . 50333 1 8 41 GLU . 50333 1 9 42 ILE . 50333 1 10 43 THR . 50333 1 11 44 ILE . 50333 1 12 45 LYS . 50333 1 13 46 SER . 50333 1 14 47 SER . 50333 1 15 48 LEU . 50333 1 16 49 ASP . 50333 1 17 50 GLU . 50333 1 18 51 VAL . 50333 1 19 52 LYS . 50333 1 20 53 LEU . 50333 1 21 54 SER . 50333 1 22 55 LYS . 50333 1 23 56 VAL . 50333 1 24 57 PRO . 50333 1 25 58 GLU . 50333 1 26 59 LYS . 50333 1 27 60 ILE . 50333 1 28 61 VAL . 50333 1 29 62 THR . 50333 1 30 63 PHE . 50333 1 31 64 ASP . 50333 1 32 65 LEU . 50333 1 33 66 GLY . 50333 1 34 67 ALA . 50333 1 35 68 ALA . 50333 1 36 69 ASP . 50333 1 37 70 THR . 50333 1 38 71 ILE . 50333 1 39 72 ARG . 50333 1 40 73 ALA . 50333 1 41 74 LEU . 50333 1 42 75 GLY . 50333 1 43 76 PHE . 50333 1 44 77 GLU . 50333 1 45 78 LYS . 50333 1 46 79 ASN . 50333 1 47 80 ILE . 50333 1 48 81 VAL . 50333 1 49 82 GLY . 50333 1 50 83 MET . 50333 1 51 84 PRO . 50333 1 52 85 THR . 50333 1 53 86 LYS . 50333 1 54 87 THR . 50333 1 55 88 VAL . 50333 1 56 89 PRO . 50333 1 57 90 THR . 50333 1 58 91 TYR . 50333 1 59 92 LEU . 50333 1 60 93 LYS . 50333 1 61 94 ASP . 50333 1 62 95 LEU . 50333 1 63 96 VAL . 50333 1 64 97 GLY . 50333 1 65 98 THR . 50333 1 66 99 VAL . 50333 1 67 100 LYS . 50333 1 68 101 ASN . 50333 1 69 102 VAL . 50333 1 70 103 GLY . 50333 1 71 104 SER . 50333 1 72 105 MET . 50333 1 73 106 LYS . 50333 1 74 107 GLU . 50333 1 75 108 PRO . 50333 1 76 109 ASP . 50333 1 77 110 LEU . 50333 1 78 111 GLU . 50333 1 79 112 ALA . 50333 1 80 113 ILE . 50333 1 81 114 ALA . 50333 1 82 115 ALA . 50333 1 83 116 LEU . 50333 1 84 117 GLU . 50333 1 85 118 PRO . 50333 1 86 119 ASP . 50333 1 87 120 LEU . 50333 1 88 121 ILE . 50333 1 89 122 ILE . 50333 1 90 123 ALA . 50333 1 91 124 SER . 50333 1 92 125 PRO . 50333 1 93 126 ARG . 50333 1 94 127 THR . 50333 1 95 128 GLN . 50333 1 96 129 LYS . 50333 1 97 130 PHE . 50333 1 98 131 VAL . 50333 1 99 132 ASP . 50333 1 100 133 LYS . 50333 1 101 134 PHE . 50333 1 102 135 LYS . 50333 1 103 136 GLU . 50333 1 104 137 ILE . 50333 1 105 138 ALA . 50333 1 106 139 PRO . 50333 1 107 140 THR . 50333 1 108 141 VAL . 50333 1 109 142 LEU . 50333 1 110 143 PHE . 50333 1 111 144 GLN . 50333 1 112 145 ALA . 50333 1 113 146 SER . 50333 1 114 147 LYS . 50333 1 115 148 ASP . 50333 1 116 149 ASP . 50333 1 117 150 TYR . 50333 1 118 151 TRP . 50333 1 119 152 THR . 50333 1 120 153 SER . 50333 1 121 154 THR . 50333 1 122 155 LYS . 50333 1 123 156 ALA . 50333 1 124 157 ASN . 50333 1 125 158 ILE . 50333 1 126 159 GLU . 50333 1 127 160 SER . 50333 1 128 161 LEU . 50333 1 129 162 ALA . 50333 1 130 163 SER . 50333 1 131 164 ALA . 50333 1 132 165 PHE . 50333 1 133 166 GLY . 50333 1 134 167 GLU . 50333 1 135 168 THR . 50333 1 136 169 SER . 50333 1 137 170 THR . 50333 1 138 171 GLN . 50333 1 139 172 LYS . 50333 1 140 173 ALA . 50333 1 141 174 LYS . 50333 1 142 175 GLU . 50333 1 143 176 GLU . 50333 1 144 177 LEU . 50333 1 145 178 ALA . 50333 1 146 179 LYS . 50333 1 147 180 LEU . 50333 1 148 181 ASP . 50333 1 149 182 LYS . 50333 1 150 183 SER . 50333 1 151 184 ILE . 50333 1 152 185 GLN . 50333 1 153 186 GLU . 50333 1 154 187 VAL . 50333 1 155 188 ALA . 50333 1 156 189 THR . 50333 1 157 190 LYS . 50333 1 158 191 ASN . 50333 1 159 192 GLU . 50333 1 160 193 SER . 50333 1 161 194 SER . 50333 1 162 195 ASP . 50333 1 163 196 LYS . 50333 1 164 197 LYS . 50333 1 165 198 ALA . 50333 1 166 199 LEU . 50333 1 167 200 ALA . 50333 1 168 201 ILE . 50333 1 169 202 LEU . 50333 1 170 203 LEU . 50333 1 171 204 ASN . 50333 1 172 205 GLU . 50333 1 173 206 GLY . 50333 1 174 207 LYS . 50333 1 175 208 MET . 50333 1 176 209 ALA . 50333 1 177 210 ALA . 50333 1 178 211 PHE . 50333 1 179 212 GLY . 50333 1 180 213 ALA . 50333 1 181 214 LYS . 50333 1 182 215 SER . 50333 1 183 216 ARG . 50333 1 184 217 PHE . 50333 1 185 218 SER . 50333 1 186 219 PHE . 50333 1 187 220 LEU . 50333 1 188 221 TYR . 50333 1 189 222 GLN . 50333 1 190 223 THR . 50333 1 191 224 LEU . 50333 1 192 225 LYS . 50333 1 193 226 PHE . 50333 1 194 227 LYS . 50333 1 195 228 PRO . 50333 1 196 229 THR . 50333 1 197 230 ASP . 50333 1 198 231 THR . 50333 1 199 232 LYS . 50333 1 200 233 PHE . 50333 1 201 234 GLU . 50333 1 202 235 ASP . 50333 1 203 236 SER . 50333 1 204 237 ARG . 50333 1 205 238 HIS . 50333 1 206 239 GLY . 50333 1 207 240 GLN . 50333 1 208 241 GLU . 50333 1 209 242 VAL . 50333 1 210 243 SER . 50333 1 211 244 PHE . 50333 1 212 245 GLU . 50333 1 213 246 SER . 50333 1 214 247 VAL . 50333 1 215 248 LYS . 50333 1 216 249 GLU . 50333 1 217 250 ILE . 50333 1 218 251 ASN . 50333 1 219 252 PRO . 50333 1 220 253 ASP . 50333 1 221 254 ILE . 50333 1 222 255 LEU . 50333 1 223 256 PHE . 50333 1 224 257 VAL . 50333 1 225 258 ILE . 50333 1 226 259 ASN . 50333 1 227 260 ARG . 50333 1 228 261 THR . 50333 1 229 262 LEU . 50333 1 230 263 ALA . 50333 1 231 264 ILE . 50333 1 232 265 GLY . 50333 1 233 266 GLY . 50333 1 234 267 ASP . 50333 1 235 268 ASN . 50333 1 236 269 SER . 50333 1 237 270 SER . 50333 1 238 271 ASN . 50333 1 239 272 ASP . 50333 1 240 273 GLY . 50333 1 241 274 VAL . 50333 1 242 275 LEU . 50333 1 243 276 GLU . 50333 1 244 277 ASN . 50333 1 245 278 ALA . 50333 1 246 279 LEU . 50333 1 247 280 ILE . 50333 1 248 281 ALA . 50333 1 249 282 GLU . 50333 1 250 283 THR . 50333 1 251 284 PRO . 50333 1 252 285 ALA . 50333 1 253 286 ALA . 50333 1 254 287 LYS . 50333 1 255 288 ASN . 50333 1 256 289 GLY . 50333 1 257 290 LYS . 50333 1 258 291 ILE . 50333 1 259 292 ILE . 50333 1 260 293 GLN . 50333 1 261 294 LEU . 50333 1 262 295 THR . 50333 1 263 296 PRO . 50333 1 264 297 ASP . 50333 1 265 298 LEU . 50333 1 266 299 TRP . 50333 1 267 300 TYR . 50333 1 268 301 LEU . 50333 1 269 302 SER . 50333 1 270 303 GLY . 50333 1 271 304 GLY . 50333 1 272 305 GLY . 50333 1 273 306 LEU . 50333 1 274 307 GLU . 50333 1 275 308 SER . 50333 1 276 309 THR . 50333 1 277 310 LYS . 50333 1 278 311 LEU . 50333 1 279 312 MET . 50333 1 280 313 ILE . 50333 1 281 314 GLU . 50333 1 282 315 ASP . 50333 1 283 316 ILE . 50333 1 284 317 GLN . 50333 1 285 318 LYS . 50333 1 286 319 ALA . 50333 1 287 320 LEU . 50333 1 288 321 LYS . 50333 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 . SER 1 1 50333 1 . HIS 2 2 50333 1 . MET 3 3 50333 1 . SER 4 4 50333 1 . ALA 5 5 50333 1 . PRO 6 6 50333 1 . THR 7 7 50333 1 . GLU 8 8 50333 1 . ILE 9 9 50333 1 . THR 10 10 50333 1 . ILE 11 11 50333 1 . LYS 12 12 50333 1 . SER 13 13 50333 1 . SER 14 14 50333 1 . LEU 15 15 50333 1 . ASP 16 16 50333 1 . GLU 17 17 50333 1 . VAL 18 18 50333 1 . LYS 19 19 50333 1 . LEU 20 20 50333 1 . SER 21 21 50333 1 . LYS 22 22 50333 1 . VAL 23 23 50333 1 . PRO 24 24 50333 1 . GLU 25 25 50333 1 . LYS 26 26 50333 1 . ILE 27 27 50333 1 . VAL 28 28 50333 1 . THR 29 29 50333 1 . PHE 30 30 50333 1 . ASP 31 31 50333 1 . LEU 32 32 50333 1 . GLY 33 33 50333 1 . ALA 34 34 50333 1 . ALA 35 35 50333 1 . ASP 36 36 50333 1 . THR 37 37 50333 1 . ILE 38 38 50333 1 . ARG 39 39 50333 1 . ALA 40 40 50333 1 . LEU 41 41 50333 1 . GLY 42 42 50333 1 . PHE 43 43 50333 1 . GLU 44 44 50333 1 . LYS 45 45 50333 1 . ASN 46 46 50333 1 . ILE 47 47 50333 1 . VAL 48 48 50333 1 . GLY 49 49 50333 1 . MET 50 50 50333 1 . PRO 51 51 50333 1 . THR 52 52 50333 1 . LYS 53 53 50333 1 . THR 54 54 50333 1 . VAL 55 55 50333 1 . PRO 56 56 50333 1 . THR 57 57 50333 1 . TYR 58 58 50333 1 . LEU 59 59 50333 1 . LYS 60 60 50333 1 . ASP 61 61 50333 1 . LEU 62 62 50333 1 . VAL 63 63 50333 1 . GLY 64 64 50333 1 . THR 65 65 50333 1 . VAL 66 66 50333 1 . LYS 67 67 50333 1 . ASN 68 68 50333 1 . VAL 69 69 50333 1 . GLY 70 70 50333 1 . SER 71 71 50333 1 . MET 72 72 50333 1 . LYS 73 73 50333 1 . GLU 74 74 50333 1 . PRO 75 75 50333 1 . ASP 76 76 50333 1 . LEU 77 77 50333 1 . GLU 78 78 50333 1 . ALA 79 79 50333 1 . ILE 80 80 50333 1 . ALA 81 81 50333 1 . ALA 82 82 50333 1 . LEU 83 83 50333 1 . GLU 84 84 50333 1 . PRO 85 85 50333 1 . ASP 86 86 50333 1 . LEU 87 87 50333 1 . ILE 88 88 50333 1 . ILE 89 89 50333 1 . ALA 90 90 50333 1 . SER 91 91 50333 1 . PRO 92 92 50333 1 . ARG 93 93 50333 1 . THR 94 94 50333 1 . GLN 95 95 50333 1 . LYS 96 96 50333 1 . PHE 97 97 50333 1 . VAL 98 98 50333 1 . ASP 99 99 50333 1 . LYS 100 100 50333 1 . PHE 101 101 50333 1 . LYS 102 102 50333 1 . GLU 103 103 50333 1 . ILE 104 104 50333 1 . ALA 105 105 50333 1 . PRO 106 106 50333 1 . THR 107 107 50333 1 . VAL 108 108 50333 1 . LEU 109 109 50333 1 . PHE 110 110 50333 1 . GLN 111 111 50333 1 . ALA 112 112 50333 1 . SER 113 113 50333 1 . LYS 114 114 50333 1 . ASP 115 115 50333 1 . ASP 116 116 50333 1 . TYR 117 117 50333 1 . TRP 118 118 50333 1 . THR 119 119 50333 1 . SER 120 120 50333 1 . THR 121 121 50333 1 . LYS 122 122 50333 1 . ALA 123 123 50333 1 . ASN 124 124 50333 1 . ILE 125 125 50333 1 . GLU 126 126 50333 1 . SER 127 127 50333 1 . LEU 128 128 50333 1 . ALA 129 129 50333 1 . SER 130 130 50333 1 . ALA 131 131 50333 1 . PHE 132 132 50333 1 . GLY 133 133 50333 1 . GLU 134 134 50333 1 . THR 135 135 50333 1 . SER 136 136 50333 1 . THR 137 137 50333 1 . GLN 138 138 50333 1 . LYS 139 139 50333 1 . ALA 140 140 50333 1 . LYS 141 141 50333 1 . GLU 142 142 50333 1 . GLU 143 143 50333 1 . LEU 144 144 50333 1 . ALA 145 145 50333 1 . LYS 146 146 50333 1 . LEU 147 147 50333 1 . ASP 148 148 50333 1 . LYS 149 149 50333 1 . SER 150 150 50333 1 . ILE 151 151 50333 1 . GLN 152 152 50333 1 . GLU 153 153 50333 1 . VAL 154 154 50333 1 . ALA 155 155 50333 1 . THR 156 156 50333 1 . LYS 157 157 50333 1 . ASN 158 158 50333 1 . GLU 159 159 50333 1 . SER 160 160 50333 1 . SER 161 161 50333 1 . ASP 162 162 50333 1 . LYS 163 163 50333 1 . LYS 164 164 50333 1 . ALA 165 165 50333 1 . LEU 166 166 50333 1 . ALA 167 167 50333 1 . ILE 168 168 50333 1 . LEU 169 169 50333 1 . LEU 170 170 50333 1 . ASN 171 171 50333 1 . GLU 172 172 50333 1 . GLY 173 173 50333 1 . LYS 174 174 50333 1 . MET 175 175 50333 1 . ALA 176 176 50333 1 . ALA 177 177 50333 1 . PHE 178 178 50333 1 . GLY 179 179 50333 1 . ALA 180 180 50333 1 . LYS 181 181 50333 1 . SER 182 182 50333 1 . ARG 183 183 50333 1 . PHE 184 184 50333 1 . SER 185 185 50333 1 . PHE 186 186 50333 1 . LEU 187 187 50333 1 . TYR 188 188 50333 1 . GLN 189 189 50333 1 . THR 190 190 50333 1 . LEU 191 191 50333 1 . LYS 192 192 50333 1 . PHE 193 193 50333 1 . LYS 194 194 50333 1 . PRO 195 195 50333 1 . THR 196 196 50333 1 . ASP 197 197 50333 1 . THR 198 198 50333 1 . LYS 199 199 50333 1 . PHE 200 200 50333 1 . GLU 201 201 50333 1 . ASP 202 202 50333 1 . SER 203 203 50333 1 . ARG 204 204 50333 1 . HIS 205 205 50333 1 . GLY 206 206 50333 1 . GLN 207 207 50333 1 . GLU 208 208 50333 1 . VAL 209 209 50333 1 . SER 210 210 50333 1 . PHE 211 211 50333 1 . GLU 212 212 50333 1 . SER 213 213 50333 1 . VAL 214 214 50333 1 . LYS 215 215 50333 1 . GLU 216 216 50333 1 . ILE 217 217 50333 1 . ASN 218 218 50333 1 . PRO 219 219 50333 1 . ASP 220 220 50333 1 . ILE 221 221 50333 1 . LEU 222 222 50333 1 . PHE 223 223 50333 1 . VAL 224 224 50333 1 . ILE 225 225 50333 1 . ASN 226 226 50333 1 . ARG 227 227 50333 1 . THR 228 228 50333 1 . LEU 229 229 50333 1 . ALA 230 230 50333 1 . ILE 231 231 50333 1 . GLY 232 232 50333 1 . GLY 233 233 50333 1 . ASP 234 234 50333 1 . ASN 235 235 50333 1 . SER 236 236 50333 1 . SER 237 237 50333 1 . ASN 238 238 50333 1 . ASP 239 239 50333 1 . GLY 240 240 50333 1 . VAL 241 241 50333 1 . LEU 242 242 50333 1 . GLU 243 243 50333 1 . ASN 244 244 50333 1 . ALA 245 245 50333 1 . LEU 246 246 50333 1 . ILE 247 247 50333 1 . ALA 248 248 50333 1 . GLU 249 249 50333 1 . THR 250 250 50333 1 . PRO 251 251 50333 1 . ALA 252 252 50333 1 . ALA 253 253 50333 1 . LYS 254 254 50333 1 . ASN 255 255 50333 1 . GLY 256 256 50333 1 . LYS 257 257 50333 1 . ILE 258 258 50333 1 . ILE 259 259 50333 1 . GLN 260 260 50333 1 . LEU 261 261 50333 1 . THR 262 262 50333 1 . PRO 263 263 50333 1 . ASP 264 264 50333 1 . LEU 265 265 50333 1 . TRP 266 266 50333 1 . TYR 267 267 50333 1 . LEU 268 268 50333 1 . SER 269 269 50333 1 . GLY 270 270 50333 1 . GLY 271 271 50333 1 . GLY 272 272 50333 1 . LEU 273 273 50333 1 . GLU 274 274 50333 1 . SER 275 275 50333 1 . THR 276 276 50333 1 . LYS 277 277 50333 1 . LEU 278 278 50333 1 . MET 279 279 50333 1 . ILE 280 280 50333 1 . GLU 281 281 50333 1 . ASP 282 282 50333 1 . ILE 283 283 50333 1 . GLN 284 284 50333 1 . LYS 285 285 50333 1 . ALA 286 286 50333 1 . LEU 287 287 50333 1 . LYS 288 288 50333 1 stop_ save_ save_entity_GA _Entity.Sf_category entity _Entity.Sf_framecode entity_GA _Entity.Entry_ID 50333 _Entity.ID 2 _Entity.BMRB_code GA _Entity.Name entity_GA _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 GA _Entity.Nonpolymer_comp_label $chem_comp_GA _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 69.723 _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 'GALLIUM (III) ION' BMRB 50333 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'GALLIUM (III) ION' BMRB 50333 2 GA 'Three letter code' 50333 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 GA $chem_comp_GA 50333 2 stop_ save_ save_entity_LCM _Entity.Sf_category entity _Entity.Sf_framecode entity_LCM _Entity.Entry_ID 50333 _Entity.ID 3 _Entity.BMRB_code LCM _Entity.Name entity_LCM _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 LCM _Entity.Nonpolymer_comp_label $chem_comp_LCM _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 360.361 _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 N,N'-butane-1,4-diylbis(2,3-dihydroxybenzamide) BMRB 50333 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID N,N'-butane-1,4-diylbis(2,3-dihydroxybenzamide) BMRB 50333 3 LCM 'Three letter code' 50333 3 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 LCM $chem_comp_LCM 50333 3 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 50333 _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 . 1313 organism . 'Streptococcus pneumoniae' 'Streptococcus pneumoniae' . . Bacteria . Streptococcus pneumoniae D39 . . . . . . . . . . spd_1652 . 50333 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 50333 _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 . . pSUMO . . . 50333 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_GA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GA _Chem_comp.Entry_ID 50333 _Chem_comp.ID GA _Chem_comp.Provenance PDB _Chem_comp.Name 'GALLIUM (III) ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code GA _Chem_comp.PDB_code GA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code GA _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Ga/q+3 _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 3 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ga _Chem_comp.Formula_weight 69.723 _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 . _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 CKHJYUSOUQDYEN-UHFFFAOYSA-N InChIKey InChI 1.03 50333 GA InChI=1S/Ga/q+3 InChI InChI 1.03 50333 GA [Ga+3] SMILES ACDLabs 10.04 50333 GA [Ga+3] SMILES CACTVS 3.341 50333 GA [Ga+3] SMILES 'OpenEye OEToolkits' 1.5.0 50333 GA [Ga+3] SMILES_CANONICAL CACTVS 3.341 50333 GA [Ga+3] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50333 GA 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 gallium 'SYSTEMATIC NAME' ACDLabs 10.04 50333 GA 'gallium(+3) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 50333 GA 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 GA GA GA GA . GA . . N 3 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 50333 GA stop_ save_ save_chem_comp_LCM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_LCM _Chem_comp.Entry_ID 50333 _Chem_comp.ID LCM _Chem_comp.Provenance PDB _Chem_comp.Name N,N'-butane-1,4-diylbis(2,3-dihydroxybenzamide) _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code LCM _Chem_comp.PDB_code LCM _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2013-03-30 _Chem_comp.Modified_date 2013-03-30 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code LCM _Chem_comp.Number_atoms_all 46 _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/C18H20N2O6/c21-13-7-3-5-11(15(13)23)17(25)19-9-1-2-10-20-18(26)12-6-4-8-14(22)16(12)24/h3-8,21-24H,1-2,9-10H2,(H,19,25)(H,20,26) ; _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 4-LICAM _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C18 H20 N2 O6' _Chem_comp.Formula_weight 360.361 _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 3ZK3 _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID FBRVRHJYPWFVCL-UHFFFAOYSA-N InChIKey InChI 1.03 50333 LCM ; InChI=1S/C18H20N2O6/c21-13-7-3-5-11(15(13)23)17(25)19-9-1-2-10-20-18(26)12-6-4-8-14(22)16(12)24/h3-8,21-24H,1-2,9-10H2,(H,19,25)(H,20,26) ; InChI InChI 1.03 50333 LCM O=C(c1cccc(O)c1O)NCCCCNC(=O)c2cccc(O)c2O SMILES ACDLabs 12.01 50333 LCM Oc1cccc(C(=O)NCCCCNC(=O)c2cccc(O)c2O)c1O SMILES CACTVS 3.370 50333 LCM Oc1cccc(C(=O)NCCCCNC(=O)c2cccc(O)c2O)c1O SMILES_CANONICAL CACTVS 3.370 50333 LCM c1cc(c(c(c1)O)O)C(=O)NCCCCNC(=O)c2cccc(c2O)O SMILES 'OpenEye OEToolkits' 1.7.6 50333 LCM c1cc(c(c(c1)O)O)C(=O)NCCCCNC(=O)c2cccc(c2O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 50333 LCM 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,N'-butane-1,4-diylbis(2,3-dihydroxybenzamide) 'SYSTEMATIC NAME' ACDLabs 12.01 50333 LCM N-[4-[[2,3-bis(oxidanyl)phenyl]carbonylamino]butyl]-2,3-bis(oxidanyl)benzamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 50333 LCM 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 yes no . . . . -9.424 . 7.321 . 2.851 . -7.949 1.536 0.004 1 . 50333 LCM C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . -9.392 . 7.107 . 1.468 . -7.953 0.152 0.017 2 . 50333 LCM C3 C3 C3 C3 . C . . N 0 . . . 1 yes no . . . . -10.474 . 7.571 . 0.604 . -6.751 -0.549 0.020 3 . 50333 LCM C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . -11.599 . 8.254 . 1.257 . -5.540 0.154 0.011 4 . 50333 LCM C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . -11.573 . 8.436 . 2.637 . -5.552 1.552 -0.002 5 . 50333 LCM C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . -10.509 . 7.971 . 3.408 . -6.750 2.231 -0.005 6 . 50333 LCM C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . -12.675 . 8.859 . 0.430 . -4.258 -0.576 0.015 7 . 50333 LCM N8 N8 N8 N8 . N . . N 0 . . . 1 no no . . . . -12.285 . 9.078 . -0.835 . -3.095 0.104 0.006 8 . 50333 LCM O9 O9 O9 O9 . O . . N 0 . . . 1 no no . . . . -13.646 . 9.366 . 0.974 . -4.252 -1.792 0.026 9 . 50333 LCM C10 C10 C10 C10 . C . . N 0 . . . 1 no no . . . . -12.644 . 10.201 . -1.661 . -1.822 -0.622 0.010 10 . 50333 LCM C11 C11 C11 C11 . C . . N 0 . . . 1 no no . . . . -11.663 . 11.288 . -1.189 . -0.665 0.379 -0.002 11 . 50333 LCM C12 C12 C12 C12 . C . . N 0 . . . 1 no no . . . . -11.039 . 12.079 . -2.313 . 0.665 -0.379 0.002 12 . 50333 LCM C13 C13 C13 C13 . C . . N 0 . . . 1 no no . . . . -9.627 . 12.535 . -1.984 . 1.822 0.622 -0.010 13 . 50333 LCM N14 N14 N14 N14 . N . . N 0 . . . 1 no no . . . . -8.685 . 11.454 . -1.991 . 3.095 -0.104 -0.006 14 . 50333 LCM C15 C15 C15 C15 . C . . N 0 . . . 1 no no . . . . -7.400 . 11.623 . -2.287 . 4.258 0.576 -0.016 15 . 50333 LCM C16 C16 C16 C16 . C . . N 0 . . . 1 yes no . . . . -6.472 . 10.446 . -2.204 . 5.540 -0.154 -0.012 16 . 50333 LCM O17 O17 O17 O17 . O . . N 0 . . . 1 no no . . . . -7.007 . 12.696 . -2.642 . 4.252 1.792 -0.027 17 . 50333 LCM C18 C18 C18 C18 . C . . N 0 . . . 1 yes no . . . . -6.947 . 9.103 . -1.841 . 6.751 0.548 -0.021 18 . 50333 LCM C19 C19 C19 C19 . C . . N 0 . . . 1 yes no . . . . -5.927 . 8.063 . -1.806 . 7.953 -0.152 -0.017 19 . 50333 LCM C20 C20 C20 C20 . C . . N 0 . . . 1 yes no . . . . -4.593 . 8.294 . -2.043 . 7.949 -1.536 -0.003 20 . 50333 LCM C21 C21 C21 C21 . C . . N 0 . . . 1 yes no . . . . -4.177 . 9.583 . -2.358 . 6.750 -2.231 0.006 21 . 50333 LCM C22 C22 C22 C22 . C . . N 0 . . . 1 yes no . . . . -5.095 . 10.611 . -2.447 . 5.552 -1.552 0.008 22 . 50333 LCM O23 O23 O23 O23 . O . . N 0 . . . 1 no no . . . . -8.265 . 8.710 . -1.580 . 6.751 1.906 -0.035 23 . 50333 LCM O24 O24 O24 O24 . O . . N 0 . . . 1 no no . . . . -6.400 . 6.853 . -1.546 . 9.134 0.524 -0.026 24 . 50333 LCM O25 O25 O25 O25 . O . . N 0 . . . 1 no no . . . . -10.421 . 7.378 . -0.742 . -6.751 -1.906 0.033 25 . 50333 LCM O26 O26 O26 O26 . O . . N 0 . . . 1 no no . . . . -8.363 . 6.504 . 0.881 . -9.134 -0.524 0.026 26 . 50333 LCM H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . -8.610 . 6.982 . 3.475 . -8.884 2.076 -0.003 27 . 50333 LCM H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . -12.393 . 8.947 . 3.119 . -4.621 2.100 -0.009 28 . 50333 LCM H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . -10.533 . 8.124 . 4.477 . -6.756 3.311 -0.015 29 . 50333 LCM HN8 HN8 HN8 HN8 . H . . N 0 . . . 1 no no . . . . -11.684 . 8.392 . -1.245 . -3.100 1.074 -0.004 30 . 50333 LCM H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . -12.501 . 9.972 . -2.727 . -1.759 -1.240 0.905 31 . 50333 LCM H10A H10A H10A H10A . H . . N 0 . . . 0 no no . . . . -13.687 . 10.504 . -1.488 . -1.763 -1.256 -0.874 32 . 50333 LCM H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . -12.207 . 11.985 . -0.535 . -0.728 0.997 -0.898 33 . 50333 LCM H11A H11A H11A H11A . H . . N 0 . . . 0 no no . . . . -10.857 . 10.803 . -0.618 . -0.724 1.014 0.882 34 . 50333 LCM H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . -11.006 . 11.448 . -3.213 . 0.728 -0.997 0.897 35 . 50333 LCM H12A H12A H12A H12A . H . . N 0 . . . 0 no no . . . . -11.660 . 12.965 . -2.509 . 0.724 -1.014 -0.882 36 . 50333 LCM H13 H13 H13 H13 . H . . N 0 . . . 1 no no . . . . -9.314 . 13.280 . -2.730 . 1.759 1.240 -0.906 37 . 50333 LCM H13A H13A H13A H13A . H . . N 0 . . . 0 no no . . . . -9.629 . 12.995 . -0.985 . 1.763 1.256 0.874 38 . 50333 LCM HN14 HN14 HN14 HN14 . H . . N 0 . . . 0 no no . . . . -9.008 . 10.535 . -1.764 . 3.100 -1.074 0.003 39 . 50333 LCM H20 H20 H20 H20 . H . . N 0 . . . 1 no no . . . . -3.878 . 7.486 . -1.985 . 8.884 -2.076 0.000 40 . 50333 LCM H21 H21 H21 H21 . H . . N 0 . . . 1 no no . . . . -3.130 . 9.781 . -2.534 . 6.756 -3.311 0.017 41 . 50333 LCM H22 H22 H22 H22 . H . . N 0 . . . 1 no no . . . . -4.738 . 11.594 . -2.717 . 4.621 -2.100 0.019 42 . 50333 LCM HO23 HO23 HO23 HO23 . H . . N 0 . . . 0 no no . . . . -8.284 . 7.784 . -1.370 . 6.753 2.308 0.845 43 . 50333 LCM HO24 HO24 HO24 HO24 . H . . N 0 . . . 0 no no . . . . -5.685 . 6.228 . -1.538 . 9.477 0.729 0.854 44 . 50333 LCM HO25 HO25 HO25 HO25 . H . . N 0 . . . 0 no no . . . . -11.201 . 7.740 . -1.145 . -6.754 -2.307 -0.846 45 . 50333 LCM HO26 HO26 HO26 HO26 . H . . N 0 . . . 0 no no . . . . -8.519 . 6.449 . -0.054 . -9.477 -0.728 -0.854 46 . 50333 LCM 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 . DOUB C1 C2 yes N 1 . 50333 LCM 2 . SING C1 C6 yes N 2 . 50333 LCM 3 . SING C2 C3 yes N 3 . 50333 LCM 4 . SING C2 O26 no N 4 . 50333 LCM 5 . DOUB C3 C4 yes N 5 . 50333 LCM 6 . SING C3 O25 no N 6 . 50333 LCM 7 . SING C4 C5 yes N 7 . 50333 LCM 8 . SING C4 C7 no N 8 . 50333 LCM 9 . DOUB C5 C6 yes N 9 . 50333 LCM 10 . SING C7 N8 no N 10 . 50333 LCM 11 . DOUB C7 O9 no N 11 . 50333 LCM 12 . SING N8 C10 no N 12 . 50333 LCM 13 . SING C10 C11 no N 13 . 50333 LCM 14 . SING C11 C12 no N 14 . 50333 LCM 15 . SING C12 C13 no N 15 . 50333 LCM 16 . SING C13 N14 no N 16 . 50333 LCM 17 . SING N14 C15 no N 17 . 50333 LCM 18 . SING C15 C16 no N 18 . 50333 LCM 19 . DOUB C15 O17 no N 19 . 50333 LCM 20 . DOUB C16 C18 yes N 20 . 50333 LCM 21 . SING C16 C22 yes N 21 . 50333 LCM 22 . SING C18 C19 yes N 22 . 50333 LCM 23 . SING C18 O23 no N 23 . 50333 LCM 24 . DOUB C19 C20 yes N 24 . 50333 LCM 25 . SING C19 O24 no N 25 . 50333 LCM 26 . SING C20 C21 yes N 26 . 50333 LCM 27 . DOUB C21 C22 yes N 27 . 50333 LCM 28 . SING C1 H1 no N 28 . 50333 LCM 29 . SING C5 H5 no N 29 . 50333 LCM 30 . SING C6 H6 no N 30 . 50333 LCM 31 . SING N8 HN8 no N 31 . 50333 LCM 32 . SING C10 H10 no N 32 . 50333 LCM 33 . SING C10 H10A no N 33 . 50333 LCM 34 . SING C11 H11 no N 34 . 50333 LCM 35 . SING C11 H11A no N 35 . 50333 LCM 36 . SING C12 H12 no N 36 . 50333 LCM 37 . SING C12 H12A no N 37 . 50333 LCM 38 . SING C13 H13 no N 38 . 50333 LCM 39 . SING C13 H13A no N 39 . 50333 LCM 40 . SING N14 HN14 no N 40 . 50333 LCM 41 . SING C20 H20 no N 41 . 50333 LCM 42 . SING C21 H21 no N 42 . 50333 LCM 43 . SING C22 H22 no N 43 . 50333 LCM 44 . SING O23 HO23 no N 44 . 50333 LCM 45 . SING O24 HO24 no N 45 . 50333 LCM 46 . SING O25 HO25 no N 46 . 50333 LCM 47 . SING O26 HO26 no N 47 . 50333 LCM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50333 _Sample.ID 1 _Sample.Name '15N holo PiuA' _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 PiuA [U-15N] . . 1 $entity_1 . . 0.54 . . mM . . . . 50333 1 2 D2O [U-2H] . . . . . . 10 . . % . . . . 50333 1 3 DSS 'natural abundance' . . . . . . 0.3 . . mM . . . . 50333 1 4 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 50333 1 5 MES 'natural abundance' . . . . . . 25 . . mM . . . . 50333 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 50333 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'PiuA conditions' _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 pH 6.5 . pH 50333 1 pressure 1 . atm 50333 1 temperature 273 . K 50333 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50333 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.0.7 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50333 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50333 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50333 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50333 _Software.ID 3 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 50333 3 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 50333 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name b600 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 50333 _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 'T1/R1 relaxation' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50333 1 2 '1H-15N heteronoe' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50333 1 3 'T2/R2 relaxation' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50333 1 4 '15N relaxation dispersion' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50333 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronucl_NOEs_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronucl_NOEs_1 _Heteronucl_NOE_list.Entry_ID 50333 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Name 'holo PiuA hNOE' _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 600 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'peak height' _Heteronucl_NOE_list.NOE_ref_val 1 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 2 '1H-15N heteronoe' . . . 50333 1 stop_ loop_ _Heteronucl_NOE_software.Software_ID _Heteronucl_NOE_software.Software_label _Heteronucl_NOE_software.Method_ID _Heteronucl_NOE_software.Method_label _Heteronucl_NOE_software.Entry_ID _Heteronucl_NOE_software.Heteronucl_NOE_list_ID 1 $software_1 . . 50333 1 2 $software_2 . . 50333 1 3 $software_3 . . 50333 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 5 5 ALA N N 15 . 1 1 5 5 ALA H H 1 -2.631745 -0.041399 . . . 38 ALA N . 38 ALA H 50333 1 2 . 1 1 7 7 THR N N 15 . 1 1 7 7 THR H H 1 -0.208984 -0.004929 . . . 40 THR N . 40 THR H 50333 1 3 . 1 1 8 8 GLU N N 15 . 1 1 8 8 GLU H H 1 0.088955 0.003927 . . . 41 GLU N . 41 GLU H 50333 1 4 . 1 1 9 9 ILE N N 15 . 1 1 9 9 ILE H H 1 0.439271 0.00735 . . . 42 ILE N . 42 ILE H 50333 1 5 . 1 1 10 10 THR N N 15 . 1 1 10 10 THR H H 1 0.649953 0.007619 . . . 43 THR N . 43 THR H 50333 1 6 . 1 1 11 11 ILE N N 15 . 1 1 11 11 ILE H H 1 0.808341 0.011722 . . . 44 ILE N . 44 ILE H 50333 1 7 . 1 1 12 12 LYS N N 15 . 1 1 12 12 LYS H H 1 0.722697 0.011654 . . . 45 LYS N . 45 LYS H 50333 1 8 . 1 1 13 13 SER N N 15 . 1 1 13 13 SER H H 1 0.769375 0.008186 . . . 46 SER N . 46 SER H 50333 1 9 . 1 1 15 15 LEU N N 15 . 1 1 15 15 LEU H H 1 0.862441 0.012375 . . . 48 LEU N . 48 LEU H 50333 1 10 . 1 1 17 17 GLU N N 15 . 1 1 17 17 GLU H H 1 0.765251 0.00877 . . . 50 GLU N . 50 GLU H 50333 1 11 . 1 1 18 18 VAL N N 15 . 1 1 18 18 VAL H H 1 0.823994 0.012304 . . . 51 VAL N . 51 VAL H 50333 1 12 . 1 1 19 19 LYS N N 15 . 1 1 19 19 LYS H H 1 0.794287 0.009971 . . . 52 LYS N . 52 LYS H 50333 1 13 . 1 1 20 20 LEU N N 15 . 1 1 20 20 LEU H H 1 0.780988 0.010698 . . . 53 LEU N . 53 LEU H 50333 1 14 . 1 1 21 21 SER N N 15 . 1 1 21 21 SER H H 1 0.776697 0.016459 . . . 54 SER N . 54 SER H 50333 1 15 . 1 1 22 22 LYS N N 15 . 1 1 22 22 LYS H H 1 0.73072 0.005941 . . . 55 LYS N . 55 LYS H 50333 1 16 . 1 1 23 23 VAL N N 15 . 1 1 23 23 VAL H H 1 0.638168 0.006961 . . . 56 VAL N . 56 VAL H 50333 1 17 . 1 1 25 25 GLU N N 15 . 1 1 25 25 GLU H H 1 0.772885 0.015698 . . . 58 GLU N . 58 GLU H 50333 1 18 . 1 1 26 26 LYS N N 15 . 1 1 26 26 LYS H H 1 0.853996 0.011869 . . . 59 LYS N . 59 LYS H 50333 1 19 . 1 1 27 27 ILE N N 15 . 1 1 27 27 ILE H H 1 0.818445 0.011396 . . . 60 ILE N . 60 ILE H 50333 1 20 . 1 1 28 28 VAL N N 15 . 1 1 28 28 VAL H H 1 0.826769 0.010559 . . . 61 VAL N . 61 VAL H 50333 1 21 . 1 1 29 29 THR N N 15 . 1 1 29 29 THR H H 1 0.817145 0.008284 . . . 62 THR N . 62 THR H 50333 1 22 . 1 1 30 30 PHE N N 15 . 1 1 30 30 PHE H H 1 0.831731 0.020934 . . . 63 PHE N . 63 PHE H 50333 1 23 . 1 1 31 31 ASP N N 15 . 1 1 31 31 ASP H H 1 0.887311 0.016402 . . . 64 ASP N . 64 ASP H 50333 1 24 . 1 1 32 32 LEU N N 15 . 1 1 32 32 LEU H H 1 0.833113 0.019431 . . . 65 LEU N . 65 LEU H 50333 1 25 . 1 1 33 33 GLY N N 15 . 1 1 33 33 GLY H H 1 0.926599 0.011056 . . . 66 GLY N . 66 GLY H 50333 1 26 . 1 1 34 34 ALA N N 15 . 1 1 34 34 ALA H H 1 0.913316 0.00958 . . . 67 ALA N . 67 ALA H 50333 1 27 . 1 1 35 35 ALA N N 15 . 1 1 35 35 ALA H H 1 0.866299 0.007396 . . . 68 ALA N . 68 ALA H 50333 1 28 . 1 1 36 36 ASP N N 15 . 1 1 36 36 ASP H H 1 0.904357 0.00934 . . . 69 ASP N . 69 ASP H 50333 1 29 . 1 1 37 37 THR N N 15 . 1 1 37 37 THR H H 1 0.811535 0.00701 . . . 70 THR N . 70 THR H 50333 1 30 . 1 1 39 39 ARG N N 15 . 1 1 39 39 ARG H H 1 0.786929 0.008693 . . . 72 ARG N . 72 ARG H 50333 1 31 . 1 1 40 40 ALA N N 15 . 1 1 40 40 ALA H H 1 0.850482 0.008216 . . . 73 ALA N . 73 ALA H 50333 1 32 . 1 1 41 41 LEU N N 15 . 1 1 41 41 LEU H H 1 0.841831 0.011548 . . . 74 LEU N . 74 LEU H 50333 1 33 . 1 1 42 42 GLY N N 15 . 1 1 42 42 GLY H H 1 0.793894 0.009791 . . . 75 GLY N . 75 GLY H 50333 1 34 . 1 1 43 43 PHE N N 15 . 1 1 43 43 PHE H H 1 0.858046 0.010409 . . . 76 PHE N . 76 PHE H 50333 1 35 . 1 1 44 44 GLU N N 15 . 1 1 44 44 GLU H H 1 0.823516 0.007508 . . . 77 GLU N . 77 GLU H 50333 1 36 . 1 1 45 45 LYS N N 15 . 1 1 45 45 LYS H H 1 0.828648 0.007542 . . . 78 LYS N . 78 LYS H 50333 1 37 . 1 1 47 47 ILE N N 15 . 1 1 47 47 ILE H H 1 0.847062 0.007325 . . . 80 ILE N . 80 ILE H 50333 1 38 . 1 1 48 48 VAL N N 15 . 1 1 48 48 VAL H H 1 0.859282 0.014519 . . . 81 VAL N . 81 VAL H 50333 1 39 . 1 1 49 49 GLY N N 15 . 1 1 49 49 GLY H H 1 0.857571 0.010074 . . . 82 GLY N . 82 GLY H 50333 1 40 . 1 1 50 50 MET N N 15 . 1 1 50 50 MET H H 1 0.856184 0.0093 . . . 83 MET N . 83 MET H 50333 1 41 . 1 1 52 52 THR N N 15 . 1 1 52 52 THR H H 1 0.865334 0.011458 . . . 85 THR N . 85 THR H 50333 1 42 . 1 1 53 53 LYS N N 15 . 1 1 53 53 LYS H H 1 0.804869 0.013246 . . . 86 LYS N . 86 LYS H 50333 1 43 . 1 1 54 54 THR N N 15 . 1 1 54 54 THR H H 1 0.771528 0.01457 . . . 87 THR N . 87 THR H 50333 1 44 . 1 1 55 55 VAL N N 15 . 1 1 55 55 VAL H H 1 0.716146 0.014937 . . . 88 VAL N . 88 VAL H 50333 1 45 . 1 1 57 57 THR N N 15 . 1 1 57 57 THR H H 1 0.832036 0.009766 . . . 90 THR N . 90 THR H 50333 1 46 . 1 1 58 58 TYR N N 15 . 1 1 58 58 TYR H H 1 0.845589 0.013999 . . . 91 TYR N . 91 TYR H 50333 1 47 . 1 1 59 59 LEU N N 15 . 1 1 59 59 LEU H H 1 0.870195 0.012004 . . . 92 LEU N . 92 LEU H 50333 1 48 . 1 1 61 61 ASP N N 15 . 1 1 61 61 ASP H H 1 0.834675 0.007889 . . . 94 ASP N . 94 ASP H 50333 1 49 . 1 1 62 62 LEU N N 15 . 1 1 62 62 LEU H H 1 0.762774 0.007299 . . . 95 LEU N . 95 LEU H 50333 1 50 . 1 1 63 63 VAL N N 15 . 1 1 63 63 VAL H H 1 0.839092 0.007698 . . . 96 VAL N . 96 VAL H 50333 1 51 . 1 1 64 64 GLY N N 15 . 1 1 64 64 GLY H H 1 0.819247 0.008164 . . . 97 GLY N . 97 GLY H 50333 1 52 . 1 1 65 65 THR N N 15 . 1 1 65 65 THR H H 1 0.764131 0.007974 . . . 98 THR N . 98 THR H 50333 1 53 . 1 1 66 66 VAL N N 15 . 1 1 66 66 VAL H H 1 0.670421 0.007336 . . . 99 VAL N . 99 VAL H 50333 1 54 . 1 1 67 67 LYS N N 15 . 1 1 67 67 LYS H H 1 0.832305 0.012658 . . . 100 LYS N . 100 LYS H 50333 1 55 . 1 1 68 68 ASN N N 15 . 1 1 68 68 ASN H H 1 0.847775 0.010047 . . . 101 ASN N . 101 ASN H 50333 1 56 . 1 1 69 69 VAL N N 15 . 1 1 69 69 VAL H H 1 0.855938 0.018608 . . . 102 VAL N . 102 VAL H 50333 1 57 . 1 1 70 70 GLY N N 15 . 1 1 70 70 GLY H H 1 0.814986 0.008575 . . . 103 GLY N . 103 GLY H 50333 1 58 . 1 1 71 71 SER N N 15 . 1 1 71 71 SER H H 1 0.838157 0.010558 . . . 104 SER N . 104 SER H 50333 1 59 . 1 1 72 72 MET N N 15 . 1 1 72 72 MET H H 1 0.866027 0.023239 . . . 105 MET N . 105 MET H 50333 1 60 . 1 1 73 73 LYS N N 15 . 1 1 73 73 LYS H H 1 0.832379 0.020185 . . . 106 LYS N . 106 LYS H 50333 1 61 . 1 1 74 74 GLU N N 15 . 1 1 74 74 GLU H H 1 0.831717 0.011985 . . . 107 GLU N . 107 GLU H 50333 1 62 . 1 1 76 76 ASP N N 15 . 1 1 76 76 ASP H H 1 0.918597 0.013436 . . . 109 ASP N . 109 ASP H 50333 1 63 . 1 1 77 77 LEU N N 15 . 1 1 77 77 LEU H H 1 0.841504 0.012544 . . . 110 LEU N . 110 LEU H 50333 1 64 . 1 1 78 78 GLU N N 15 . 1 1 78 78 GLU H H 1 0.805609 0.008148 . . . 111 GLU N . 111 GLU H 50333 1 65 . 1 1 79 79 ALA N N 15 . 1 1 79 79 ALA H H 1 0.886125 0.008775 . . . 112 ALA N . 112 ALA H 50333 1 66 . 1 1 80 80 ILE N N 15 . 1 1 80 80 ILE H H 1 0.853342 0.012383 . . . 113 ILE N . 113 ILE H 50333 1 67 . 1 1 81 81 ALA N N 15 . 1 1 81 81 ALA H H 1 0.788384 0.009753 . . . 114 ALA N . 114 ALA H 50333 1 68 . 1 1 82 82 ALA N N 15 . 1 1 82 82 ALA H H 1 0.889224 0.008117 . . . 115 ALA N . 115 ALA H 50333 1 69 . 1 1 83 83 LEU N N 15 . 1 1 83 83 LEU H H 1 0.870434 0.010573 . . . 116 LEU N . 116 LEU H 50333 1 70 . 1 1 84 84 GLU N N 15 . 1 1 84 84 GLU H H 1 0.856882 0.009675 . . . 117 GLU N . 117 GLU H 50333 1 71 . 1 1 86 86 ASP N N 15 . 1 1 86 86 ASP H H 1 0.863969 0.013928 . . . 119 ASP N . 119 ASP H 50333 1 72 . 1 1 87 87 LEU N N 15 . 1 1 87 87 LEU H H 1 0.891653 0.008599 . . . 120 LEU N . 120 LEU H 50333 1 73 . 1 1 88 88 ILE N N 15 . 1 1 88 88 ILE H H 1 0.898923 0.010954 . . . 121 ILE N . 121 ILE H 50333 1 74 . 1 1 89 89 ILE N N 15 . 1 1 89 89 ILE H H 1 0.853701 0.014208 . . . 122 ILE N . 122 ILE H 50333 1 75 . 1 1 90 90 ALA N N 15 . 1 1 90 90 ALA H H 1 0.953736 0.012357 . . . 123 ALA N . 123 ALA H 50333 1 76 . 1 1 91 91 SER N N 15 . 1 1 91 91 SER H H 1 0.780309 0.012997 . . . 124 SER N . 124 SER H 50333 1 77 . 1 1 93 93 ARG N N 15 . 1 1 93 93 ARG H H 1 0.857723 0.014917 . . . 126 ARG N . 126 ARG H 50333 1 78 . 1 1 94 94 THR N N 15 . 1 1 94 94 THR H H 1 0.853525 0.017231 . . . 127 THR N . 127 THR H 50333 1 79 . 1 1 95 95 GLN N N 15 . 1 1 95 95 GLN H H 1 0.83286 0.008717 . . . 128 GLN N . 128 GLN H 50333 1 80 . 1 1 96 96 LYS N N 15 . 1 1 96 96 LYS H H 1 0.802388 0.012215 . . . 129 LYS N . 129 LYS H 50333 1 81 . 1 1 97 97 PHE N N 15 . 1 1 97 97 PHE H H 1 0.770068 0.011511 . . . 130 PHE N . 130 PHE H 50333 1 82 . 1 1 98 98 VAL N N 15 . 1 1 98 98 VAL H H 1 0.85083 0.010013 . . . 131 VAL N . 131 VAL H 50333 1 83 . 1 1 99 99 ASP N N 15 . 1 1 99 99 ASP H H 1 0.860375 0.007704 . . . 132 ASP N . 132 ASP H 50333 1 84 . 1 1 100 100 LYS N N 15 . 1 1 100 100 LYS H H 1 0.817443 0.010763 . . . 133 LYS N . 133 LYS H 50333 1 85 . 1 1 101 101 PHE N N 15 . 1 1 101 101 PHE H H 1 0.820023 0.010384 . . . 134 PHE N . 134 PHE H 50333 1 86 . 1 1 102 102 LYS N N 15 . 1 1 102 102 LYS H H 1 0.854864 0.013049 . . . 135 LYS N . 135 LYS H 50333 1 87 . 1 1 103 103 GLU N N 15 . 1 1 103 103 GLU H H 1 0.834586 0.008059 . . . 136 GLU N . 136 GLU H 50333 1 88 . 1 1 105 105 ALA N N 15 . 1 1 105 105 ALA H H 1 0.82101 0.007961 . . . 138 ALA N . 138 ALA H 50333 1 89 . 1 1 107 107 THR N N 15 . 1 1 107 107 THR H H 1 0.830991 0.012072 . . . 140 THR N . 140 THR H 50333 1 90 . 1 1 108 108 VAL N N 15 . 1 1 108 108 VAL H H 1 0.919084 0.012929 . . . 141 VAL N . 141 VAL H 50333 1 91 . 1 1 109 109 LEU N N 15 . 1 1 109 109 LEU H H 1 0.869274 0.015585 . . . 142 LEU N . 142 LEU H 50333 1 92 . 1 1 110 110 PHE N N 15 . 1 1 110 110 PHE H H 1 0.922439 0.019581 . . . 143 PHE N . 143 PHE H 50333 1 93 . 1 1 111 111 GLN N N 15 . 1 1 111 111 GLN H H 1 0.753175 0.011576 . . . 144 GLN N . 144 GLN H 50333 1 94 . 1 1 112 112 ALA N N 15 . 1 1 112 112 ALA H H 1 0.706147 0.013286 . . . 145 ALA N . 145 ALA H 50333 1 95 . 1 1 113 113 SER N N 15 . 1 1 113 113 SER H H 1 0.772993 0.011378 . . . 146 SER N . 146 SER H 50333 1 96 . 1 1 114 114 LYS N N 15 . 1 1 114 114 LYS H H 1 0.746518 0.026984 . . . 147 LYS N . 147 LYS H 50333 1 97 . 1 1 115 115 ASP N N 15 . 1 1 115 115 ASP H H 1 0.710196 0.011336 . . . 148 ASP N . 148 ASP H 50333 1 98 . 1 1 116 116 ASP N N 15 . 1 1 116 116 ASP H H 1 0.752615 0.008492 . . . 149 ASP N . 149 ASP H 50333 1 99 . 1 1 117 117 TYR N N 15 . 1 1 117 117 TYR H H 1 0.856005 0.012778 . . . 150 TYR N . 150 TYR H 50333 1 100 . 1 1 118 118 TRP N N 15 . 1 1 118 118 TRP H H 1 0.848338 0.010389 . . . 151 TRP N . 151 TRP H 50333 1 101 . 1 1 119 119 THR N N 15 . 1 1 119 119 THR H H 1 0.890909 0.008845 . . . 152 THR N . 152 THR H 50333 1 102 . 1 1 120 120 SER N N 15 . 1 1 120 120 SER H H 1 0.843028 0.01031 . . . 153 SER N . 153 SER H 50333 1 103 . 1 1 121 121 THR N N 15 . 1 1 121 121 THR H H 1 0.93907 0.011861 . . . 154 THR N . 154 THR H 50333 1 104 . 1 1 122 122 LYS N N 15 . 1 1 122 122 LYS H H 1 0.865063 0.011014 . . . 155 LYS N . 155 LYS H 50333 1 105 . 1 1 123 123 ALA N N 15 . 1 1 123 123 ALA H H 1 0.829104 0.009105 . . . 156 ALA N . 156 ALA H 50333 1 106 . 1 1 124 124 ASN N N 15 . 1 1 124 124 ASN H H 1 0.842701 0.008433 . . . 157 ASN N . 157 ASN H 50333 1 107 . 1 1 125 125 ILE N N 15 . 1 1 125 125 ILE H H 1 0.87292 0.009632 . . . 158 ILE N . 158 ILE H 50333 1 108 . 1 1 126 126 GLU N N 15 . 1 1 126 126 GLU H H 1 0.915699 0.010434 . . . 159 GLU N . 159 GLU H 50333 1 109 . 1 1 127 127 SER N N 15 . 1 1 127 127 SER H H 1 0.812949 0.008462 . . . 160 SER N . 160 SER H 50333 1 110 . 1 1 129 129 ALA N N 15 . 1 1 129 129 ALA H H 1 0.89979 0.008769 . . . 162 ALA N . 162 ALA H 50333 1 111 . 1 1 130 130 SER N N 15 . 1 1 130 130 SER H H 1 0.777436 0.009441 . . . 163 SER N . 163 SER H 50333 1 112 . 1 1 131 131 ALA N N 15 . 1 1 131 131 ALA H H 1 0.851443 0.007284 . . . 164 ALA N . 164 ALA H 50333 1 113 . 1 1 132 132 PHE N N 15 . 1 1 132 132 PHE H H 1 0.907363 0.010909 . . . 165 PHE N . 165 PHE H 50333 1 114 . 1 1 133 133 GLY N N 15 . 1 1 133 133 GLY H H 1 0.803886 0.007087 . . . 166 GLY N . 166 GLY H 50333 1 115 . 1 1 134 134 GLU N N 15 . 1 1 134 134 GLU H H 1 0.790027 0.012036 . . . 167 GLU N . 167 GLU H 50333 1 116 . 1 1 135 135 THR N N 15 . 1 1 135 135 THR H H 1 0.858777 0.031212 . . . 168 THR N . 168 THR H 50333 1 117 . 1 1 136 136 SER N N 15 . 1 1 136 136 SER H H 1 0.834386 0.009252 . . . 169 SER N . 169 SER H 50333 1 118 . 1 1 137 137 THR N N 15 . 1 1 137 137 THR H H 1 0.8338 0.007671 . . . 170 THR N . 170 THR H 50333 1 119 . 1 1 138 138 GLN N N 15 . 1 1 138 138 GLN H H 1 0.783348 0.007903 . . . 171 GLN N . 171 GLN H 50333 1 120 . 1 1 139 139 LYS N N 15 . 1 1 139 139 LYS H H 1 0.765613 0.006503 . . . 172 LYS N . 172 LYS H 50333 1 121 . 1 1 140 140 ALA N N 15 . 1 1 140 140 ALA H H 1 0.832615 0.00946 . . . 173 ALA N . 173 ALA H 50333 1 122 . 1 1 141 141 LYS N N 15 . 1 1 141 141 LYS H H 1 0.833321 0.008208 . . . 174 LYS N . 174 LYS H 50333 1 123 . 1 1 142 142 GLU N N 15 . 1 1 142 142 GLU H H 1 0.869518 0.00767 . . . 175 GLU N . 175 GLU H 50333 1 124 . 1 1 143 143 GLU N N 15 . 1 1 143 143 GLU H H 1 0.845472 0.011521 . . . 176 GLU N . 176 GLU H 50333 1 125 . 1 1 144 144 LEU N N 15 . 1 1 144 144 LEU H H 1 0.864379 0.010894 . . . 177 LEU N . 177 LEU H 50333 1 126 . 1 1 145 145 ALA N N 15 . 1 1 145 145 ALA H H 1 0.832871 0.008367 . . . 178 ALA N . 178 ALA H 50333 1 127 . 1 1 146 146 LYS N N 15 . 1 1 146 146 LYS H H 1 0.881334 0.010188 . . . 179 LYS N . 179 LYS H 50333 1 128 . 1 1 147 147 LEU N N 15 . 1 1 147 147 LEU H H 1 0.836368 0.013058 . . . 180 LEU N . 180 LEU H 50333 1 129 . 1 1 148 148 ASP N N 15 . 1 1 148 148 ASP H H 1 0.879903 0.009568 . . . 181 ASP N . 181 ASP H 50333 1 130 . 1 1 149 149 LYS N N 15 . 1 1 149 149 LYS H H 1 0.864896 0.009774 . . . 182 LYS N . 182 LYS H 50333 1 131 . 1 1 150 150 SER N N 15 . 1 1 150 150 SER H H 1 0.782006 0.008209 . . . 183 SER N . 183 SER H 50333 1 132 . 1 1 151 151 ILE N N 15 . 1 1 151 151 ILE H H 1 0.850063 0.012268 . . . 184 ILE N . 184 ILE H 50333 1 133 . 1 1 152 152 GLN N N 15 . 1 1 152 152 GLN H H 1 0.794236 0.008952 . . . 185 GLN N . 185 GLN H 50333 1 134 . 1 1 155 155 ALA N N 15 . 1 1 155 155 ALA H H 1 0.842784 0.007615 . . . 188 ALA N . 188 ALA H 50333 1 135 . 1 1 156 156 THR N N 15 . 1 1 156 156 THR H H 1 0.874584 0.008209 . . . 189 THR N . 189 THR H 50333 1 136 . 1 1 157 157 LYS N N 15 . 1 1 157 157 LYS H H 1 0.827112 0.009247 . . . 190 LYS N . 190 LYS H 50333 1 137 . 1 1 158 158 ASN N N 15 . 1 1 158 158 ASN H H 1 0.827863 0.008447 . . . 191 ASN N . 191 ASN H 50333 1 138 . 1 1 159 159 GLU N N 15 . 1 1 159 159 GLU H H 1 0.753175 0.007263 . . . 192 GLU N . 192 GLU H 50333 1 139 . 1 1 160 160 SER N N 15 . 1 1 160 160 SER H H 1 0.666366 0.009384 . . . 193 SER N . 193 SER H 50333 1 140 . 1 1 161 161 SER N N 15 . 1 1 161 161 SER H H 1 0.721081 0.006917 . . . 194 SER N . 194 SER H 50333 1 141 . 1 1 162 162 ASP N N 15 . 1 1 162 162 ASP H H 1 0.746323 0.028761 . . . 195 ASP N . 195 ASP H 50333 1 142 . 1 1 164 164 LYS N N 15 . 1 1 164 164 LYS H H 1 0.851702 0.015079 . . . 197 LYS N . 197 LYS H 50333 1 143 . 1 1 165 165 ALA N N 15 . 1 1 165 165 ALA H H 1 0.864162 0.010329 . . . 198 ALA N . 198 ALA H 50333 1 144 . 1 1 166 166 LEU N N 15 . 1 1 166 166 LEU H H 1 0.833004 0.012062 . . . 199 LEU N . 199 LEU H 50333 1 145 . 1 1 167 167 ALA N N 15 . 1 1 167 167 ALA H H 1 0.820209 0.015876 . . . 200 ALA N . 200 ALA H 50333 1 146 . 1 1 168 168 ILE N N 15 . 1 1 168 168 ILE H H 1 0.856295 0.012291 . . . 201 ILE N . 201 ILE H 50333 1 147 . 1 1 169 169 LEU N N 15 . 1 1 169 169 LEU H H 1 0.83044 0.017858 . . . 202 LEU N . 202 LEU H 50333 1 148 . 1 1 170 170 LEU N N 15 . 1 1 170 170 LEU H H 1 0.857809 0.018657 . . . 203 LEU N . 203 LEU H 50333 1 149 . 1 1 171 171 ASN N N 15 . 1 1 171 171 ASN H H 1 0.837187 0.009601 . . . 204 ASN N . 204 ASN H 50333 1 150 . 1 1 172 172 GLU N N 15 . 1 1 172 172 GLU H H 1 0.751332 0.016313 . . . 205 GLU N . 205 GLU H 50333 1 151 . 1 1 173 173 GLY N N 15 . 1 1 173 173 GLY H H 1 0.769963 0.010442 . . . 206 GLY N . 206 GLY H 50333 1 152 . 1 1 174 174 LYS N N 15 . 1 1 174 174 LYS H H 1 0.773136 0.010322 . . . 207 LYS N . 207 LYS H 50333 1 153 . 1 1 175 175 MET N N 15 . 1 1 175 175 MET H H 1 0.838519 0.014648 . . . 208 MET N . 208 MET H 50333 1 154 . 1 1 176 176 ALA N N 15 . 1 1 176 176 ALA H H 1 0.860405 0.015864 . . . 209 ALA N . 209 ALA H 50333 1 155 . 1 1 177 177 ALA N N 15 . 1 1 177 177 ALA H H 1 0.847732 0.011905 . . . 210 ALA N . 210 ALA H 50333 1 156 . 1 1 178 178 PHE N N 15 . 1 1 178 178 PHE H H 1 0.881828 0.017282 . . . 211 PHE N . 211 PHE H 50333 1 157 . 1 1 179 179 GLY N N 15 . 1 1 179 179 GLY H H 1 0.866755 0.013529 . . . 212 GLY N . 212 GLY H 50333 1 158 . 1 1 180 180 ALA N N 15 . 1 1 180 180 ALA H H 1 0.8917 0.011195 . . . 213 ALA N . 213 ALA H 50333 1 159 . 1 1 182 182 SER N N 15 . 1 1 182 182 SER H H 1 0.546923 0.0104 . . . 215 SER N . 215 SER H 50333 1 160 . 1 1 184 184 PHE N N 15 . 1 1 184 184 PHE H H 1 0.918759 0.016617 . . . 217 PHE N . 217 PHE H 50333 1 161 . 1 1 186 186 PHE N N 15 . 1 1 186 186 PHE H H 1 0.857939 0.010596 . . . 219 PHE N . 219 PHE H 50333 1 162 . 1 1 187 187 LEU N N 15 . 1 1 187 187 LEU H H 1 0.88078 0.012969 . . . 220 LEU N . 220 LEU H 50333 1 163 . 1 1 188 188 TYR N N 15 . 1 1 188 188 TYR H H 1 0.88739 0.016502 . . . 221 TYR N . 221 TYR H 50333 1 164 . 1 1 189 189 GLN N N 15 . 1 1 189 189 GLN H H 1 0.818919 0.014782 . . . 222 GLN N . 222 GLN H 50333 1 165 . 1 1 190 190 THR N N 15 . 1 1 190 190 THR H H 1 0.880324 0.012429 . . . 223 THR N . 223 THR H 50333 1 166 . 1 1 191 191 LEU N N 15 . 1 1 191 191 LEU H H 1 0.878522 0.014318 . . . 224 LEU N . 224 LEU H 50333 1 167 . 1 1 192 192 LYS N N 15 . 1 1 192 192 LYS H H 1 0.884509 0.012412 . . . 225 LYS N . 225 LYS H 50333 1 168 . 1 1 193 193 PHE N N 15 . 1 1 193 193 PHE H H 1 0.806528 0.011105 . . . 226 PHE N . 226 PHE H 50333 1 169 . 1 1 194 194 LYS N N 15 . 1 1 194 194 LYS H H 1 0.7654 0.012572 . . . 227 LYS N . 227 LYS H 50333 1 170 . 1 1 196 196 THR N N 15 . 1 1 196 196 THR H H 1 0.861959 0.014294 . . . 229 THR N . 229 THR H 50333 1 171 . 1 1 197 197 ASP N N 15 . 1 1 197 197 ASP H H 1 0.873718 0.016029 . . . 230 ASP N . 230 ASP H 50333 1 172 . 1 1 198 198 THR N N 15 . 1 1 198 198 THR H H 1 0.59104 0.006558 . . . 231 THR N . 231 THR H 50333 1 173 . 1 1 199 199 LYS N N 15 . 1 1 199 199 LYS H H 1 0.737222 0.010596 . . . 232 LYS N . 232 LYS H 50333 1 174 . 1 1 200 200 PHE N N 15 . 1 1 200 200 PHE H H 1 0.71448 0.008474 . . . 233 PHE N . 233 PHE H 50333 1 175 . 1 1 201 201 GLU N N 15 . 1 1 201 201 GLU H H 1 0.678619 0.010004 . . . 234 GLU N . 234 GLU H 50333 1 176 . 1 1 202 202 ASP N N 15 . 1 1 202 202 ASP H H 1 0.679647 0.035568 . . . 235 ASP N . 235 ASP H 50333 1 177 . 1 1 205 205 HIS N N 15 . 1 1 205 205 HIS H H 1 0.913917 0.02141 . . . 238 HIS N . 238 HIS H 50333 1 178 . 1 1 206 206 GLY N N 15 . 1 1 206 206 GLY H H 1 0.803723 0.01399 . . . 239 GLY N . 239 GLY H 50333 1 179 . 1 1 207 207 GLN N N 15 . 1 1 207 207 GLN H H 1 0.864558 0.013538 . . . 240 GLN N . 240 GLN H 50333 1 180 . 1 1 208 208 GLU N N 15 . 1 1 208 208 GLU H H 1 0.858233 0.009375 . . . 241 GLU N . 241 GLU H 50333 1 181 . 1 1 209 209 VAL N N 15 . 1 1 209 209 VAL H H 1 0.839119 0.011612 . . . 242 VAL N . 242 VAL H 50333 1 182 . 1 1 210 210 SER N N 15 . 1 1 210 210 SER H H 1 0.806522 0.012281 . . . 243 SER N . 243 SER H 50333 1 183 . 1 1 211 211 PHE N N 15 . 1 1 211 211 PHE H H 1 0.832156 0.008113 . . . 244 PHE N . 244 PHE H 50333 1 184 . 1 1 212 212 GLU N N 15 . 1 1 212 212 GLU H H 1 0.818986 0.007732 . . . 245 GLU N . 245 GLU H 50333 1 185 . 1 1 214 214 VAL N N 15 . 1 1 214 214 VAL H H 1 0.832751 0.008297 . . . 247 VAL N . 247 VAL H 50333 1 186 . 1 1 215 215 LYS N N 15 . 1 1 215 215 LYS H H 1 0.844031 0.008013 . . . 248 LYS N . 248 LYS H 50333 1 187 . 1 1 217 217 ILE N N 15 . 1 1 217 217 ILE H H 1 0.828096 0.012347 . . . 250 ILE N . 250 ILE H 50333 1 188 . 1 1 218 218 ASN N N 15 . 1 1 218 218 ASN H H 1 0.755518 0.010009 . . . 251 ASN N . 251 ASN H 50333 1 189 . 1 1 220 220 ASP N N 15 . 1 1 220 220 ASP H H 1 0.837326 0.012245 . . . 253 ASP N . 253 ASP H 50333 1 190 . 1 1 221 221 ILE N N 15 . 1 1 221 221 ILE H H 1 0.842883 0.010007 . . . 254 ILE N . 254 ILE H 50333 1 191 . 1 1 222 222 LEU N N 15 . 1 1 222 222 LEU H H 1 0.844544 0.008269 . . . 255 LEU N . 255 LEU H 50333 1 192 . 1 1 223 223 PHE N N 15 . 1 1 223 223 PHE H H 1 0.878278 0.013538 . . . 256 PHE N . 256 PHE H 50333 1 193 . 1 1 224 224 VAL N N 15 . 1 1 224 224 VAL H H 1 0.873925 0.011806 . . . 257 VAL N . 257 VAL H 50333 1 194 . 1 1 225 225 ILE N N 15 . 1 1 225 225 ILE H H 1 0.834502 0.015312 . . . 258 ILE N . 258 ILE H 50333 1 195 . 1 1 226 226 ASN N N 15 . 1 1 226 226 ASN H H 1 0.881658 0.014641 . . . 259 ASN N . 259 ASN H 50333 1 196 . 1 1 227 227 ARG N N 15 . 1 1 227 227 ARG H H 1 0.837136 0.019924 . . . 260 ARG N . 260 ARG H 50333 1 197 . 1 1 228 228 THR N N 15 . 1 1 228 228 THR H H 1 0.910608 0.012619 . . . 261 THR N . 261 THR H 50333 1 198 . 1 1 229 229 LEU N N 15 . 1 1 229 229 LEU H H 1 0.877625 0.011808 . . . 262 LEU N . 262 LEU H 50333 1 199 . 1 1 230 230 ALA N N 15 . 1 1 230 230 ALA H H 1 0.834128 0.010173 . . . 263 ALA N . 263 ALA H 50333 1 200 . 1 1 231 231 ILE N N 15 . 1 1 231 231 ILE H H 1 0.787153 0.013052 . . . 264 ILE N . 264 ILE H 50333 1 201 . 1 1 232 232 GLY N N 15 . 1 1 232 232 GLY H H 1 0.856054 0.007763 . . . 265 GLY N . 265 GLY H 50333 1 202 . 1 1 233 233 GLY N N 15 . 1 1 233 233 GLY H H 1 0.465457 0.006575 . . . 266 GLY N . 266 GLY H 50333 1 203 . 1 1 234 234 ASP N N 15 . 1 1 234 234 ASP H H 1 0.847192 0.013102 . . . 267 ASP N . 267 ASP H 50333 1 204 . 1 1 235 235 ASN N N 15 . 1 1 235 235 ASN H H 1 0.790332 0.018796 . . . 268 ASN N . 268 ASN H 50333 1 205 . 1 1 236 236 SER N N 15 . 1 1 236 236 SER H H 1 0.862796 0.011711 . . . 269 SER N . 269 SER H 50333 1 206 . 1 1 237 237 SER N N 15 . 1 1 237 237 SER H H 1 0.792386 0.011006 . . . 270 SER N . 270 SER H 50333 1 207 . 1 1 239 239 ASP N N 15 . 1 1 239 239 ASP H H 1 0.811669 0.006391 . . . 272 ASP N . 272 ASP H 50333 1 208 . 1 1 240 240 GLY N N 15 . 1 1 240 240 GLY H H 1 0.761332 0.013754 . . . 273 GLY N . 273 GLY H 50333 1 209 . 1 1 241 241 VAL N N 15 . 1 1 241 241 VAL H H 1 0.813396 0.006646 . . . 274 VAL N . 274 VAL H 50333 1 210 . 1 1 242 242 LEU N N 15 . 1 1 242 242 LEU H H 1 0.768294 0.011475 . . . 275 LEU N . 275 LEU H 50333 1 211 . 1 1 243 243 GLU N N 15 . 1 1 243 243 GLU H H 1 0.769236 0.010224 . . . 276 GLU N . 276 GLU H 50333 1 212 . 1 1 244 244 ASN N N 15 . 1 1 244 244 ASN H H 1 0.726257 0.006872 . . . 277 ASN N . 277 ASN H 50333 1 213 . 1 1 245 245 ALA N N 15 . 1 1 245 245 ALA H H 1 0.893386 0.013414 . . . 278 ALA N . 278 ALA H 50333 1 214 . 1 1 246 246 LEU N N 15 . 1 1 246 246 LEU H H 1 0.799013 0.010027 . . . 279 LEU N . 279 LEU H 50333 1 215 . 1 1 247 247 ILE N N 15 . 1 1 247 247 ILE H H 1 0.716902 0.009613 . . . 280 ILE N . 280 ILE H 50333 1 216 . 1 1 248 248 ALA N N 15 . 1 1 248 248 ALA H H 1 0.845364 0.009716 . . . 281 ALA N . 281 ALA H 50333 1 217 . 1 1 249 249 GLU N N 15 . 1 1 249 249 GLU H H 1 0.805072 0.008435 . . . 282 GLU N . 282 GLU H 50333 1 218 . 1 1 250 250 THR N N 15 . 1 1 250 250 THR H H 1 0.849786 0.008471 . . . 283 THR N . 283 THR H 50333 1 219 . 1 1 252 252 ALA N N 15 . 1 1 252 252 ALA H H 1 0.847064 0.009341 . . . 285 ALA N . 285 ALA H 50333 1 220 . 1 1 253 253 ALA N N 15 . 1 1 253 253 ALA H H 1 0.845864 0.007221 . . . 286 ALA N . 286 ALA H 50333 1 221 . 1 1 255 255 ASN N N 15 . 1 1 255 255 ASN H H 1 0.833906 0.008823 . . . 288 ASN N . 288 ASN H 50333 1 222 . 1 1 256 256 GLY N N 15 . 1 1 256 256 GLY H H 1 0.876902 0.007796 . . . 289 GLY N . 289 GLY H 50333 1 223 . 1 1 257 257 LYS N N 15 . 1 1 257 257 LYS H H 1 0.866523 0.010564 . . . 290 LYS N . 290 LYS H 50333 1 224 . 1 1 258 258 ILE N N 15 . 1 1 258 258 ILE H H 1 0.877567 0.007934 . . . 291 ILE N . 291 ILE H 50333 1 225 . 1 1 259 259 ILE N N 15 . 1 1 259 259 ILE H H 1 0.829965 0.010321 . . . 292 ILE N . 292 ILE H 50333 1 226 . 1 1 260 260 GLN N N 15 . 1 1 260 260 GLN H H 1 0.796645 0.011059 . . . 293 GLN N . 293 GLN H 50333 1 227 . 1 1 261 261 LEU N N 15 . 1 1 261 261 LEU H H 1 0.787045 0.01526 . . . 294 LEU N . 294 LEU H 50333 1 228 . 1 1 262 262 THR N N 15 . 1 1 262 262 THR H H 1 0.886819 0.010351 . . . 295 THR N . 295 THR H 50333 1 229 . 1 1 264 264 ASP N N 15 . 1 1 264 264 ASP H H 1 0.868438 0.011343 . . . 297 ASP N . 297 ASP H 50333 1 230 . 1 1 265 265 LEU N N 15 . 1 1 265 265 LEU H H 1 0.897492 0.012412 . . . 298 LEU N . 298 LEU H 50333 1 231 . 1 1 266 266 TRP N N 15 . 1 1 266 266 TRP H H 1 0.886722 0.016252 . . . 299 TRP N . 299 TRP H 50333 1 232 . 1 1 267 267 TYR N N 15 . 1 1 267 267 TYR H H 1 0.876173 0.011974 . . . 300 TYR N . 300 TYR H 50333 1 233 . 1 1 268 268 LEU N N 15 . 1 1 268 268 LEU H H 1 0.829416 0.017993 . . . 301 LEU N . 301 LEU H 50333 1 234 . 1 1 269 269 SER N N 15 . 1 1 269 269 SER H H 1 0.908719 0.00882 . . . 302 SER N . 302 SER H 50333 1 235 . 1 1 270 270 GLY N N 15 . 1 1 270 270 GLY H H 1 0.878203 0.012522 . . . 303 GLY N . 303 GLY H 50333 1 236 . 1 1 271 271 GLY N N 15 . 1 1 271 271 GLY H H 1 0.885393 0.012779 . . . 304 GLY N . 304 GLY H 50333 1 237 . 1 1 272 272 GLY N N 15 . 1 1 272 272 GLY H H 1 0.902227 0.009791 . . . 305 GLY N . 305 GLY H 50333 1 238 . 1 1 273 273 LEU N N 15 . 1 1 273 273 LEU H H 1 0.852299 0.013848 . . . 306 LEU N . 306 LEU H 50333 1 239 . 1 1 274 274 GLU N N 15 . 1 1 274 274 GLU H H 1 0.850514 0.0114 . . . 307 GLU N . 307 GLU H 50333 1 240 . 1 1 275 275 SER N N 15 . 1 1 275 275 SER H H 1 0.874849 0.013466 . . . 308 SER N . 308 SER H 50333 1 241 . 1 1 276 276 THR N N 15 . 1 1 276 276 THR H H 1 0.817812 0.008174 . . . 309 THR N . 309 THR H 50333 1 242 . 1 1 277 277 LYS N N 15 . 1 1 277 277 LYS H H 1 0.822225 0.011893 . . . 310 LYS N . 310 LYS H 50333 1 243 . 1 1 278 278 LEU N N 15 . 1 1 278 278 LEU H H 1 0.872255 0.012275 . . . 311 LEU N . 311 LEU H 50333 1 244 . 1 1 279 279 MET N N 15 . 1 1 279 279 MET H H 1 0.855665 0.01536 . . . 312 MET N . 312 MET H 50333 1 245 . 1 1 280 280 ILE N N 15 . 1 1 280 280 ILE H H 1 0.880224 0.012301 . . . 313 ILE N . 313 ILE H 50333 1 246 . 1 1 283 283 ILE N N 15 . 1 1 283 283 ILE H H 1 0.807649 0.013803 . . . 316 ILE N . 316 ILE H 50333 1 247 . 1 1 284 284 GLN N N 15 . 1 1 284 284 GLN H H 1 0.858776 0.012615 . . . 317 GLN N . 317 GLN H 50333 1 248 . 1 1 285 285 LYS N N 15 . 1 1 285 285 LYS H H 1 0.814256 0.008293 . . . 318 LYS N . 318 LYS H 50333 1 249 . 1 1 286 286 ALA N N 15 . 1 1 286 286 ALA H H 1 0.736429 0.008219 . . . 319 ALA N . 319 ALA H 50333 1 250 . 1 1 287 287 LEU N N 15 . 1 1 287 287 LEU H H 1 0.622999 0.008762 . . . 320 LEU N . 320 LEU H 50333 1 251 . 1 1 288 288 LYS N N 15 . 1 1 288 288 LYS H H 1 -0.046582 -0.003375 . . . 321 LYS N . 321 LYS H 50333 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronucl_T1_relaxation_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronucl_T1_relaxation_1 _Heteronucl_T1_list.Entry_ID 50333 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Name 'holo PiuA T1' _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 600 _Heteronucl_T1_list.T1_coherence_type Sz _Heteronucl_T1_list.T1_val_units s _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 1 'T1/R1 relaxation' . . . 50333 1 stop_ loop_ _Heteronucl_T1_software.Software_ID _Heteronucl_T1_software.Software_label _Heteronucl_T1_software.Method_ID _Heteronucl_T1_software.Method_label _Heteronucl_T1_software.Entry_ID _Heteronucl_T1_software.Heteronucl_T1_list_ID 1 $software_1 . . 50333 1 2 $software_2 . . 50333 1 3 $software_3 . . 50333 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 5 5 ALA N N 15 1.074469 0.12582836 . . 38 ALA N 50333 1 2 . 1 1 7 7 THR N N 15 0.85258767 0.07586645 . . 40 THR N 50333 1 3 . 1 1 8 8 GLU N N 15 0.79837825 0.03599187 . . 41 GLU N 50333 1 4 . 1 1 9 9 ILE N N 15 1.01912493 0.0249726 . . 42 ILE N 50333 1 5 . 1 1 10 10 THR N N 15 1.09022045 0.05227404 . . 43 THR N 50333 1 6 . 1 1 11 11 ILE N N 15 1.16869565 0.04935716 . . 44 ILE N 50333 1 7 . 1 1 12 12 LYS N N 15 1.06244947 0.05324682 . . 45 LYS N 50333 1 8 . 1 1 13 13 SER N N 15 1.18958923 0.07844429 . . 46 SER N 50333 1 9 . 1 1 15 15 LEU N N 15 1.05107299 0.06508407 . . 48 LEU N 50333 1 10 . 1 1 17 17 GLU N N 15 0.97910286 0.05134547 . . 50 GLU N 50333 1 11 . 1 1 18 18 VAL N N 15 1.15888814 0.06576024 . . 51 VAL N 50333 1 12 . 1 1 19 19 LYS N N 15 1.17361917 0.0620718 . . 52 LYS N 50333 1 13 . 1 1 20 20 LEU N N 15 1.14182363 0.03398664 . . 53 LEU N 50333 1 14 . 1 1 21 21 SER N N 15 1.21876709 0.09705828 . . 54 SER N 50333 1 15 . 1 1 22 22 LYS N N 15 1.16548487 0.0537524 . . 55 LYS N 50333 1 16 . 1 1 23 23 VAL N N 15 1.27511767 0.02504683 . . 56 VAL N 50333 1 17 . 1 1 25 25 GLU N N 15 1.17898696 0.0239997 . . 58 GLU N 50333 1 18 . 1 1 26 26 LYS N N 15 1.03033514 0.01651026 . . 59 LYS N 50333 1 19 . 1 1 27 27 ILE N N 15 1.13869332 0.03478634 . . 60 ILE N 50333 1 20 . 1 1 28 28 VAL N N 15 1.06987981 0.01633568 . . 61 VAL N 50333 1 21 . 1 1 29 29 THR N N 15 1.0087473 0.0211387 . . 62 THR N 50333 1 22 . 1 1 30 30 PHE N N 15 1.10272283 0.06791457 . . 63 PHE N 50333 1 23 . 1 1 31 31 ASP N N 15 1.35572745 0.09193913 . . 64 ASP N 50333 1 24 . 1 1 32 32 LEU N N 15 1.25448805 0.08875289 . . 65 LEU N 50333 1 25 . 1 1 33 33 GLY N N 15 1.07203132 0.04198918 . . 66 GLY N 50333 1 26 . 1 1 34 34 ALA N N 15 1.04606289 0.02182782 . . 67 ALA N 50333 1 27 . 1 1 35 35 ALA N N 15 1.10386178 0.02226058 . . 68 ALA N 50333 1 28 . 1 1 36 36 ASP N N 15 1.1803102 0.0573278 . . 69 ASP N 50333 1 29 . 1 1 37 37 THR N N 15 1.04133637 0.02545275 . . 70 THR N 50333 1 30 . 1 1 39 39 ARG N N 15 1.11900772 0.04151012 . . 72 ARG N 50333 1 31 . 1 1 40 40 ALA N N 15 1.07255138 0.03868267 . . 73 ALA N 50333 1 32 . 1 1 41 41 LEU N N 15 1.08940665 0.02296187 . . 74 LEU N 50333 1 33 . 1 1 42 42 GLY N N 15 1.29535032 0.06076034 . . 75 GLY N 50333 1 34 . 1 1 43 43 PHE N N 15 1.22310241 0.03530686 . . 76 PHE N 50333 1 35 . 1 1 44 44 GLU N N 15 1.08887909 0.03938541 . . 77 GLU N 50333 1 36 . 1 1 45 45 LYS N N 15 0.97042265 0.01072477 . . 78 LYS N 50333 1 37 . 1 1 47 47 ILE N N 15 1.03856483 0.01611613 . . 80 ILE N 50333 1 38 . 1 1 48 48 VAL N N 15 1.00296321 0.0248101 . . 81 VAL N 50333 1 39 . 1 1 49 49 GLY N N 15 1.04651302 0.02403152 . . 82 GLY N 50333 1 40 . 1 1 50 50 MET N N 15 1.05661019 0.02905964 . . 83 MET N 50333 1 41 . 1 1 52 52 THR N N 15 1.15998438 0.07493086 . . 85 THR N 50333 1 42 . 1 1 53 53 LYS N N 15 0.96674779 0.04769823 . . 86 LYS N 50333 1 43 . 1 1 54 54 THR N N 15 1.18698932 0.12561516 . . 87 THR N 50333 1 44 . 1 1 55 55 VAL N N 15 1.13288912 0.08680468 . . 88 VAL N 50333 1 45 . 1 1 57 57 THR N N 15 1.2556185 0.06647695 . . 90 THR N 50333 1 46 . 1 1 58 58 TYR N N 15 1.1000411 0.06057061 . . 91 TYR N 50333 1 47 . 1 1 59 59 LEU N N 15 1.18365979 0.05035239 . . 92 LEU N 50333 1 48 . 1 1 61 61 ASP N N 15 1.02075035 0.03313436 . . 94 ASP N 50333 1 49 . 1 1 62 62 LEU N N 15 1.28533901 0.04393852 . . 95 LEU N 50333 1 50 . 1 1 63 63 VAL N N 15 1.20377938 0.0443809 . . 96 VAL N 50333 1 51 . 1 1 64 64 GLY N N 15 1.07208565 0.05189927 . . 97 GLY N 50333 1 52 . 1 1 65 65 THR N N 15 1.16914705 0.06101777 . . 98 THR N 50333 1 53 . 1 1 66 66 VAL N N 15 1.29227774 0.06432644 . . 99 VAL N 50333 1 54 . 1 1 67 67 LYS N N 15 1.10136395 0.02762027 . . 100 LYS N 50333 1 55 . 1 1 68 68 ASN N N 15 1.11069019 0.0434235 . . 101 ASN N 50333 1 56 . 1 1 69 69 VAL N N 15 1.16829181 0.04081303 . . 102 VAL N 50333 1 57 . 1 1 70 70 GLY N N 15 1.06646095 0.0524591 . . 103 GLY N 50333 1 58 . 1 1 71 71 SER N N 15 1.14521646 0.06575361 . . 104 SER N 50333 1 59 . 1 1 72 72 MET N N 15 1.18488588 0.08373105 . . 105 MET N 50333 1 60 . 1 1 73 73 LYS N N 15 1.02505135 0.08294528 . . 106 LYS N 50333 1 61 . 1 1 74 74 GLU N N 15 1.04993965 0.09996125 . . 107 GLU N 50333 1 62 . 1 1 76 76 ASP N N 15 1.12802848 0.0439085 . . 109 ASP N 50333 1 63 . 1 1 77 77 LEU N N 15 1.19130264 0.02125491 . . 110 LEU N 50333 1 64 . 1 1 78 78 GLU N N 15 1.25024732 0.01314866 . . 111 GLU N 50333 1 65 . 1 1 79 79 ALA N N 15 1.23357321 0.01292723 . . 112 ALA N 50333 1 66 . 1 1 80 80 ILE N N 15 1.1818517 0.01342368 . . 113 ILE N 50333 1 67 . 1 1 81 81 ALA N N 15 1.19469025 0.03068902 . . 114 ALA N 50333 1 68 . 1 1 82 82 ALA N N 15 1.19563896 0.00989876 . . 115 ALA N 50333 1 69 . 1 1 83 83 LEU N N 15 1.20267 0.02707616 . . 116 LEU N 50333 1 70 . 1 1 84 84 GLU N N 15 1.11136988 0.02722204 . . 117 GLU N 50333 1 71 . 1 1 86 86 ASP N N 15 1.11443104 0.03680998 . . 119 ASP N 50333 1 72 . 1 1 87 87 LEU N N 15 1.07307753 0.0257533 . . 120 LEU N 50333 1 73 . 1 1 88 88 ILE N N 15 1.08295762 0.03445979 . . 121 ILE N 50333 1 74 . 1 1 89 89 ILE N N 15 1.05626475 0.03591795 . . 122 ILE N 50333 1 75 . 1 1 90 90 ALA N N 15 1.1558058 0.04843981 . . 123 ALA N 50333 1 76 . 1 1 91 91 SER N N 15 1.12450983 0.05847809 . . 124 SER N 50333 1 77 . 1 1 93 93 ARG N N 15 1.08003885 0.06529596 . . 126 ARG N 50333 1 78 . 1 1 94 94 THR N N 15 1.10228059 0.0842561 . . 127 THR N 50333 1 79 . 1 1 95 95 GLN N N 15 1.22112029 0.05145184 . . 128 GLN N 50333 1 80 . 1 1 96 96 LYS N N 15 1.18993668 0.07150401 . . 129 LYS N 50333 1 81 . 1 1 97 97 PHE N N 15 1.13667208 0.03289928 . . 130 PHE N 50333 1 82 . 1 1 98 98 VAL N N 15 1.26146236 0.04298531 . . 131 VAL N 50333 1 83 . 1 1 99 99 ASP N N 15 1.21510149 0.04634462 . . 132 ASP N 50333 1 84 . 1 1 100 100 LYS N N 15 1.3942107 0.01187311 . . 133 LYS N 50333 1 85 . 1 1 101 101 PHE N N 15 1.21281919 0.0176464 . . 134 PHE N 50333 1 86 . 1 1 102 102 LYS N N 15 1.19074853 0.01763429 . . 135 LYS N 50333 1 87 . 1 1 103 103 GLU N N 15 1.36320543 0.03242737 . . 136 GLU N 50333 1 88 . 1 1 105 105 ALA N N 15 1.16770987 0.01323407 . . 138 ALA N 50333 1 89 . 1 1 107 107 THR N N 15 1.11156306 0.02067814 . . 140 THR N 50333 1 90 . 1 1 108 108 VAL N N 15 1.05708802 0.02572555 . . 141 VAL N 50333 1 91 . 1 1 109 109 LEU N N 15 1.10255232 0.04356248 . . 142 LEU N 50333 1 92 . 1 1 110 110 PHE N N 15 1.08450708 0.08263458 . . 143 PHE N 50333 1 93 . 1 1 111 111 GLN N N 15 1.19132705 0.07652888 . . 144 GLN N 50333 1 94 . 1 1 112 112 ALA N N 15 1.18782428 0.10798393 . . 145 ALA N 50333 1 95 . 1 1 113 113 SER N N 15 0.9373362 0.08518392 . . 146 SER N 50333 1 96 . 1 1 114 114 LYS N N 15 1.17741274 0.12391358 . . 147 LYS N 50333 1 97 . 1 1 115 115 ASP N N 15 1.18608868 0.12537113 . . 148 ASP N 50333 1 98 . 1 1 116 116 ASP N N 15 1.11159978 0.10970305 . . 149 ASP N 50333 1 99 . 1 1 117 117 TYR N N 15 1.24167154 0.11876061 . . 150 TYR N 50333 1 100 . 1 1 118 118 TRP N N 15 1.24595636 0.09786485 . . 151 TRP N 50333 1 101 . 1 1 119 119 THR N N 15 1.28426089 0.12179277 . . 152 THR N 50333 1 102 . 1 1 120 120 SER N N 15 1.25540819 0.12629902 . . 153 SER N 50333 1 103 . 1 1 121 121 THR N N 15 1.25264932 0.08806918 . . 154 THR N 50333 1 104 . 1 1 122 122 LYS N N 15 1.13993546 0.05153726 . . 155 LYS N 50333 1 105 . 1 1 123 123 ALA N N 15 1.27676711 0.06375565 . . 156 ALA N 50333 1 106 . 1 1 124 124 ASN N N 15 1.2317872 0.05479953 . . 157 ASN N 50333 1 107 . 1 1 125 125 ILE N N 15 1.19553442 0.03979729 . . 158 ILE N 50333 1 108 . 1 1 126 126 GLU N N 15 1.17556875 0.04205181 . . 159 GLU N 50333 1 109 . 1 1 127 127 SER N N 15 1.33177895 0.06316381 . . 160 SER N 50333 1 110 . 1 1 129 129 ALA N N 15 1.18424707 0.0323442 . . 162 ALA N 50333 1 111 . 1 1 130 130 SER N N 15 1.24473476 0.07208985 . . 163 SER N 50333 1 112 . 1 1 131 131 ALA N N 15 1.29761874 0.06643109 . . 164 ALA N 50333 1 113 . 1 1 132 132 PHE N N 15 1.25867299 0.03826625 . . 165 PHE N 50333 1 114 . 1 1 133 133 GLY N N 15 1.14162045 0.05686323 . . 166 GLY N 50333 1 115 . 1 1 134 134 GLU N N 15 1.3159917 0.12162358 . . 167 GLU N 50333 1 116 . 1 1 135 135 THR N N 15 1.29945814 0.18995861 . . 168 THR N 50333 1 117 . 1 1 136 136 SER N N 15 1.22464456 0.08949075 . . 169 SER N 50333 1 118 . 1 1 137 137 THR N N 15 1.30435451 0.07907385 . . 170 THR N 50333 1 119 . 1 1 138 138 GLN N N 15 1.22293381 0.06734004 . . 171 GLN N 50333 1 120 . 1 1 139 139 LYS N N 15 1.25933875 0.03936247 . . 172 LYS N 50333 1 121 . 1 1 140 140 ALA N N 15 1.29293398 0.03513945 . . 173 ALA N 50333 1 122 . 1 1 141 141 LYS N N 15 1.2552921 0.01872269 . . 174 LYS N 50333 1 123 . 1 1 142 142 GLU N N 15 1.23575703 0.01482193 . . 175 GLU N 50333 1 124 . 1 1 143 143 GLU N N 15 1.23835712 0.02830907 . . 176 GLU N 50333 1 125 . 1 1 144 144 LEU N N 15 1.28731404 0.03630442 . . 177 LEU N 50333 1 126 . 1 1 145 145 ALA N N 15 1.24738811 0.02221029 . . 178 ALA N 50333 1 127 . 1 1 146 146 LYS N N 15 1.22578309 0.02187152 . . 179 LYS N 50333 1 128 . 1 1 147 147 LEU N N 15 1.25293271 0.00786553 . . 180 LEU N 50333 1 129 . 1 1 148 148 ASP N N 15 1.29682098 0.0198666 . . 181 ASP N 50333 1 130 . 1 1 149 149 LYS N N 15 1.20542762 0.01243382 . . 182 LYS N 50333 1 131 . 1 1 150 150 SER N N 15 1.29454818 0.03990647 . . 183 SER N 50333 1 132 . 1 1 151 151 ILE N N 15 1.32922491 0.03358341 . . 184 ILE N 50333 1 133 . 1 1 152 152 GLN N N 15 1.22452667 0.01891494 . . 185 GLN N 50333 1 134 . 1 1 155 155 ALA N N 15 1.26504213 0.03506994 . . 188 ALA N 50333 1 135 . 1 1 156 156 THR N N 15 1.23459814 0.05973352 . . 189 THR N 50333 1 136 . 1 1 157 157 LYS N N 15 1.19649697 0.02849007 . . 190 LYS N 50333 1 137 . 1 1 158 158 ASN N N 15 1.26978457 0.04493623 . . 191 ASN N 50333 1 138 . 1 1 159 159 GLU N N 15 1.21981492 0.07047096 . . 192 GLU N 50333 1 139 . 1 1 160 160 SER N N 15 1.20256089 0.10120031 . . 193 SER N 50333 1 140 . 1 1 161 161 SER N N 15 1.4089897 0.14959652 . . 194 SER N 50333 1 141 . 1 1 162 162 ASP N N 15 1.3132458 0.16685612 . . 195 ASP N 50333 1 142 . 1 1 164 164 LYS N N 15 1.36638841 0.06182164 . . 197 LYS N 50333 1 143 . 1 1 165 165 ALA N N 15 1.14348816 0.04877298 . . 198 ALA N 50333 1 144 . 1 1 166 166 LEU N N 15 1.08795068 0.04105287 . . 199 LEU N 50333 1 145 . 1 1 167 167 ALA N N 15 1.09532001 0.08371145 . . 200 ALA N 50333 1 146 . 1 1 168 168 ILE N N 15 1.07355587 0.03114562 . . 201 ILE N 50333 1 147 . 1 1 169 169 LEU N N 15 1.09920953 0.06466834 . . 202 LEU N 50333 1 148 . 1 1 170 170 LEU N N 15 1.21091211 0.04921963 . . 203 LEU N 50333 1 149 . 1 1 171 171 ASN N N 15 1.2426167 0.07315907 . . 204 ASN N 50333 1 150 . 1 1 172 172 GLU N N 15 1.11915207 0.060189 . . 205 GLU N 50333 1 151 . 1 1 173 173 GLY N N 15 1.12843089 0.04703284 . . 206 GLY N 50333 1 152 . 1 1 174 174 LYS N N 15 1.2840512 0.05576698 . . 207 LYS N 50333 1 153 . 1 1 175 175 MET N N 15 1.25009173 0.03690812 . . 208 MET N 50333 1 154 . 1 1 176 176 ALA N N 15 1.11938032 0.0492347 . . 209 ALA N 50333 1 155 . 1 1 177 177 ALA N N 15 1.08106683 0.05099012 . . 210 ALA N 50333 1 156 . 1 1 178 178 PHE N N 15 1.13485512 0.05962095 . . 211 PHE N 50333 1 157 . 1 1 179 179 GLY N N 15 1.23880323 0.10207957 . . 212 GLY N 50333 1 158 . 1 1 180 180 ALA N N 15 1.1460876 0.08514088 . . 213 ALA N 50333 1 159 . 1 1 182 182 SER N N 15 1.08269285 0.09898352 . . 215 SER N 50333 1 160 . 1 1 184 184 PHE N N 15 1.13630113 0.10187728 . . 217 PHE N 50333 1 161 . 1 1 186 186 PHE N N 15 0.99859964 0.05627773 . . 219 PHE N 50333 1 162 . 1 1 187 187 LEU N N 15 1.08911067 0.04735046 . . 220 LEU N 50333 1 163 . 1 1 188 188 TYR N N 15 1.16917075 0.06292065 . . 221 TYR N 50333 1 164 . 1 1 189 189 GLN N N 15 1.1642733 0.07982986 . . 222 GLN N 50333 1 165 . 1 1 190 190 THR N N 15 1.12607402 0.06301334 . . 223 THR N 50333 1 166 . 1 1 191 191 LEU N N 15 1.05880829 0.04039511 . . 224 LEU N 50333 1 167 . 1 1 192 192 LYS N N 15 1.16343499 0.05564165 . . 225 LYS N 50333 1 168 . 1 1 193 193 PHE N N 15 1.19562684 0.06440359 . . 226 PHE N 50333 1 169 . 1 1 194 194 LYS N N 15 1.13874098 0.05839181 . . 227 LYS N 50333 1 170 . 1 1 196 196 THR N N 15 1.21038259 0.08946074 . . 229 THR N 50333 1 171 . 1 1 197 197 ASP N N 15 1.27141289 0.09666743 . . 230 ASP N 50333 1 172 . 1 1 198 198 THR N N 15 1.15375157 0.1016897 . . 231 THR N 50333 1 173 . 1 1 199 199 LYS N N 15 1.26166872 0.0812005 . . 232 LYS N 50333 1 174 . 1 1 200 200 PHE N N 15 1.23692212 0.05881618 . . 233 PHE N 50333 1 175 . 1 1 201 201 GLU N N 15 1.19413925 0.0738997 . . 234 GLU N 50333 1 176 . 1 1 202 202 ASP N N 15 1.10409799 0.17934527 . . 235 ASP N 50333 1 177 . 1 1 205 205 HIS N N 15 1.11176488 0.11657574 . . 238 HIS N 50333 1 178 . 1 1 206 206 GLY N N 15 1.28915319 0.13149868 . . 239 GLY N 50333 1 179 . 1 1 207 207 GLN N N 15 1.13158144 0.07131983 . . 240 GLN N 50333 1 180 . 1 1 208 208 GLU N N 15 1.11344358 0.04923098 . . 241 GLU N 50333 1 181 . 1 1 209 209 VAL N N 15 1.05179283 0.03790587 . . 242 VAL N 50333 1 182 . 1 1 210 210 SER N N 15 1.17346838 0.07299692 . . 243 SER N 50333 1 183 . 1 1 211 211 PHE N N 15 1.15046485 0.05299515 . . 244 PHE N 50333 1 184 . 1 1 212 212 GLU N N 15 1.09320428 0.04375146 . . 245 GLU N 50333 1 185 . 1 1 214 214 VAL N N 15 1.05642946 0.03451205 . . 247 VAL N 50333 1 186 . 1 1 215 215 LYS N N 15 1.10700694 0.03492165 . . 248 LYS N 50333 1 187 . 1 1 217 217 ILE N N 15 1.06105731 0.026152 . . 250 ILE N 50333 1 188 . 1 1 218 218 ASN N N 15 1.04978301 0.03386343 . . 251 ASN N 50333 1 189 . 1 1 220 220 ASP N N 15 1.1480336 0.04453082 . . 253 ASP N 50333 1 190 . 1 1 221 221 ILE N N 15 1.12921853 0.04070164 . . 254 ILE N 50333 1 191 . 1 1 222 222 LEU N N 15 1.03456446 0.02118919 . . 255 LEU N 50333 1 192 . 1 1 223 223 PHE N N 15 1.12134613 0.03158447 . . 256 PHE N 50333 1 193 . 1 1 224 224 VAL N N 15 1.09239493 0.03638334 . . 257 VAL N 50333 1 194 . 1 1 225 225 ILE N N 15 1.14195683 0.04509282 . . 258 ILE N 50333 1 195 . 1 1 226 226 ASN N N 15 1.06076364 0.05791183 . . 259 ASN N 50333 1 196 . 1 1 227 227 ARG N N 15 1.26886663 0.08894977 . . 260 ARG N 50333 1 197 . 1 1 228 228 THR N N 15 1.25646473 0.08993033 . . 261 THR N 50333 1 198 . 1 1 229 229 LEU N N 15 1.16655129 0.05663006 . . 262 LEU N 50333 1 199 . 1 1 230 230 ALA N N 15 1.18402501 0.06200449 . . 263 ALA N 50333 1 200 . 1 1 231 231 ILE N N 15 1.32156799 0.06835122 . . 264 ILE N 50333 1 201 . 1 1 232 232 GLY N N 15 1.11321776 0.05911426 . . 265 GLY N 50333 1 202 . 1 1 233 233 GLY N N 15 0.97250509 0.06407969 . . 266 GLY N 50333 1 203 . 1 1 234 234 ASP N N 15 1.2541538 0.12433273 . . 267 ASP N 50333 1 204 . 1 1 235 235 ASN N N 15 1.19816663 0.14201871 . . 268 ASN N 50333 1 205 . 1 1 236 236 SER N N 15 1.18973966 0.13125863 . . 269 SER N 50333 1 206 . 1 1 237 237 SER N N 15 1.17696334 0.11362251 . . 270 SER N 50333 1 207 . 1 1 239 239 ASP N N 15 1.15675217 0.08888763 . . 272 ASP N 50333 1 208 . 1 1 240 240 GLY N N 15 1.22717208 0.08945353 . . 273 GLY N 50333 1 209 . 1 1 241 241 VAL N N 15 1.25654717 0.0464378 . . 274 VAL N 50333 1 210 . 1 1 242 242 LEU N N 15 1.16393259 0.03568373 . . 275 LEU N 50333 1 211 . 1 1 243 243 GLU N N 15 1.15850834 0.0355302 . . 276 GLU N 50333 1 212 . 1 1 244 244 ASN N N 15 1.28931779 0.02930994 . . 277 ASN N 50333 1 213 . 1 1 245 245 ALA N N 15 1.100338 0.06053336 . . 278 ALA N 50333 1 214 . 1 1 246 246 LEU N N 15 1.05143381 0.03039404 . . 279 LEU N 50333 1 215 . 1 1 247 247 ILE N N 15 1.1387711 0.0209042 . . 280 ILE N 50333 1 216 . 1 1 248 248 ALA N N 15 1.06277931 0.03829594 . . 281 ALA N 50333 1 217 . 1 1 249 249 GLU N N 15 1.14023672 0.02729905 . . 282 GLU N 50333 1 218 . 1 1 250 250 THR N N 15 1.08631867 0.00937778 . . 283 THR N 50333 1 219 . 1 1 252 252 ALA N N 15 1.01573782 0.01170806 . . 285 ALA N 50333 1 220 . 1 1 253 253 ALA N N 15 1.08947202 0.01942407 . . 286 ALA N 50333 1 221 . 1 1 255 255 ASN N N 15 1.11488664 0.03684943 . . 288 ASN N 50333 1 222 . 1 1 256 256 GLY N N 15 1.13075575 0.03491417 . . 289 GLY N 50333 1 223 . 1 1 257 257 LYS N N 15 1.31746337 0.03584867 . . 290 LYS N 50333 1 224 . 1 1 258 258 ILE N N 15 1.09057652 0.02109209 . . 291 ILE N 50333 1 225 . 1 1 259 259 ILE N N 15 1.11528511 0.03428916 . . 292 ILE N 50333 1 226 . 1 1 260 260 GLN N N 15 1.09041866 0.04165512 . . 293 GLN N 50333 1 227 . 1 1 261 261 LEU N N 15 1.20719975 0.05241294 . . 294 LEU N 50333 1 228 . 1 1 262 262 THR N N 15 1.18256789 0.09904345 . . 295 THR N 50333 1 229 . 1 1 264 264 ASP N N 15 1.17684645 0.05383327 . . 297 ASP N 50333 1 230 . 1 1 265 265 LEU N N 15 1.20383191 0.06044448 . . 298 LEU N 50333 1 231 . 1 1 266 266 TRP N N 15 1.13940609 0.05442508 . . 299 TRP N 50333 1 232 . 1 1 267 267 TYR N N 15 1.04443442 0.05815265 . . 300 TYR N 50333 1 233 . 1 1 268 268 LEU N N 15 1.16183976 0.0811616 . . 301 LEU N 50333 1 234 . 1 1 269 269 SER N N 15 1.36106709 0.08434435 . . 302 SER N 50333 1 235 . 1 1 270 270 GLY N N 15 1.18727125 0.05324407 . . 303 GLY N 50333 1 236 . 1 1 271 271 GLY N N 15 1.21456734 0.06697871 . . 304 GLY N 50333 1 237 . 1 1 272 272 GLY N N 15 1.25176824 0.05561083 . . 305 GLY N 50333 1 238 . 1 1 273 273 LEU N N 15 1.1916773 0.03435801 . . 306 LEU N 50333 1 239 . 1 1 274 274 GLU N N 15 1.12050379 0.02768107 . . 307 GLU N 50333 1 240 . 1 1 275 275 SER N N 15 1.20680559 0.02765655 . . 308 SER N 50333 1 241 . 1 1 276 276 THR N N 15 1.25180171 0.02413369 . . 309 THR N 50333 1 242 . 1 1 277 277 LYS N N 15 1.26056826 0.01803538 . . 310 LYS N 50333 1 243 . 1 1 278 278 LEU N N 15 1.14125915 0.0169946 . . 311 LEU N 50333 1 244 . 1 1 279 279 MET N N 15 1.30183478 0.05173851 . . 312 MET N 50333 1 245 . 1 1 280 280 ILE N N 15 1.26682674 0.0344012 . . 313 ILE N 50333 1 246 . 1 1 283 283 ILE N N 15 1.28616598 0.03341303 . . 316 ILE N 50333 1 247 . 1 1 284 284 GLN N N 15 1.14092987 0.04069889 . . 317 GLN N 50333 1 248 . 1 1 285 285 LYS N N 15 1.10344785 0.04424237 . . 318 LYS N 50333 1 249 . 1 1 286 286 ALA N N 15 1.18039612 0.03372977 . . 319 ALA N 50333 1 250 . 1 1 287 287 LEU N N 15 1.06927494 0.02091274 . . 320 LEU N 50333 1 251 . 1 1 288 288 LYS N N 15 0.99956703 0.01727295 . . 321 LYS N 50333 1 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronucl_T2_relaxation_1 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronucl_T2_relaxation_1 _Heteronucl_T2_list.Entry_ID 50333 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Name 'holo PiuA T2' _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method methanol _Heteronucl_T2_list.Temp_control_method - _Heteronucl_T2_list.Spectrometer_frequency_1H 600 _Heteronucl_T2_list.T2_coherence_type S(+,-) _Heteronucl_T2_list.T2_val_units s _Heteronucl_T2_list.Rex_units s-1 _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 3 'T2/R2 relaxation' . . . 50333 1 4 '15N relaxation dispersion' . . . 50333 1 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 1 $software_1 . . 50333 1 2 $software_2 . . 50333 1 3 $software_3 . . 50333 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 5 5 ALA N N 15 0.3715375 0.02250538 1.516669516 0.973058684 . . 38 ALA N 50333 1 2 . 1 1 7 7 THR N N 15 0.25678418 0.00615286 0.011854191 0.454499991 . . 40 THR N 50333 1 3 . 1 1 8 8 GLU N N 15 0.18797621 0.00148324 0.87653314 0.579430399 . . 41 GLU N 50333 1 4 . 1 1 9 9 ILE N N 15 0.07947723 0.0008128 2.633682525 0.892939035 . . 42 ILE N 50333 1 5 . 1 1 10 10 THR N N 15 0.0708578 0.00054901 2.11061E-15 0.546878712 . . 43 THR N 50333 1 6 . 1 1 11 11 ILE N N 15 0.06174645 0.00035647 1.887577011 0.297342107 . . 44 ILE N 50333 1 7 . 1 1 12 12 LYS N N 15 0.05759767 0.00104851 5.269064756 1.995069246 . . 45 LYS N 50333 1 8 . 1 1 13 13 SER N N 15 0.05976504 0.00051073 0.096833898 0.601615374 . . 46 SER N 50333 1 9 . 1 1 15 15 LEU N N 15 0.06072428 0.00058257 0.798553012 0.756912944 . . 48 LEU N 50333 1 10 . 1 1 17 17 GLU N N 15 0.06664545 0.00097955 2.432765209 0.600581352 . . 50 GLU N 50333 1 11 . 1 1 18 18 VAL N N 15 0.05952796 0.00054956 1.811812872 0.959613084 . . 51 VAL N 50333 1 12 . 1 1 19 19 LYS N N 15 0.06638564 0.00088549 2.920664696 0.941607941 . . 52 LYS N 50333 1 13 . 1 1 20 20 LEU N N 15 0.06757691 0.00071428 0.180253445 0.576914976 . . 53 LEU N 50333 1 14 . 1 1 21 21 SER N N 15 0.06608885 0.00088261 0.184529149 0.591283013 . . 54 SER N 50333 1 15 . 1 1 22 22 LYS N N 15 0.05899349 0.00059841 0.638308832 0.287235177 . . 55 LYS N 50333 1 16 . 1 1 23 23 VAL N N 15 0.06765149 0.00075388 1.424023696 0.696175295 . . 56 VAL N 50333 1 17 . 1 1 25 25 GLU N N 15 0.06393663 0.00062272 1.907472887 0.846332162 . . 58 GLU N 50333 1 18 . 1 1 26 26 LYS N N 15 0.0677635 0.00073075 1.442480612 0.749276356 . . 59 LYS N 50333 1 19 . 1 1 27 27 ILE N N 15 0.06866177 0.00091765 6.98349E-09 0.784573296 . . 60 ILE N 50333 1 20 . 1 1 28 28 VAL N N 15 0.05648713 0.00126367 6.65314E-08 1.420563431 . . 61 VAL N 50333 1 21 . 1 1 29 29 THR N N 15 0.05429691 0.00080465 6.99925E-12 0.401851672 . . 62 THR N 50333 1 22 . 1 1 30 30 PHE N N 15 0.05591684 0.00139104 2.111494684 0.786937005 . . 63 PHE N 50333 1 23 . 1 1 31 31 ASP N N 15 0.04689548 0.00049482 1.81405E-13 0.661563628 . . 64 ASP N 50333 1 24 . 1 1 32 32 LEU N N 15 0.05592206 0.00124657 2.084111163 2.805768654 . . 65 LEU N 50333 1 25 . 1 1 33 33 GLY N N 15 0.06228264 0.00069501 2.991726003 2.105814565 . . 66 GLY N 50333 1 26 . 1 1 34 34 ALA N N 15 0.05617149 0.00064721 0.361801358 0.401876298 . . 67 ALA N 50333 1 27 . 1 1 35 35 ALA N N 15 0.05641433 0.00089564 0.172765227 0.452544119 . . 68 ALA N 50333 1 28 . 1 1 36 36 ASP N N 15 0.05313648 0.00067581 1.342882279 0.593238857 . . 69 ASP N 50333 1 29 . 1 1 37 37 THR N N 15 0.05976364 0.00045458 2.985445881 0.828022631 . . 70 THR N 50333 1 30 . 1 1 39 39 ARG N N 15 0.05083691 0.00039394 1.47014E-07 0.372816366 . . 72 ARG N 50333 1 31 . 1 1 40 40 ALA N N 15 0.05661211 0.00074312 3.429349647 1.340623149 . . 73 ALA N 50333 1 32 . 1 1 41 41 LEU N N 15 0.06078772 0.0004515 0.745381844 0.558739346 . . 74 LEU N 50333 1 33 . 1 1 42 42 GLY N N 15 0.05075078 0.00044381 2.9705E-09 8.140408666 . . 75 GLY N 50333 1 34 . 1 1 43 43 PHE N N 15 0.05136278 0.0001691 0.123575068 0.304527339 . . 76 PHE N 50333 1 35 . 1 1 44 44 GLU N N 15 0.05883075 0.00122246 9.11946E-13 0.631031405 . . 77 GLU N 50333 1 36 . 1 1 45 45 LYS N N 15 0.05543974 0.00072938 0.430600569 0.406062634 . . 78 LYS N 50333 1 37 . 1 1 47 47 ILE N N 15 0.05536159 0.00032687 1.988414621 0.583928833 . . 80 ILE N 50333 1 38 . 1 1 48 48 VAL N N 15 0.05897372 0.00122109 0.766528564 0.70520264 . . 81 VAL N 50333 1 39 . 1 1 49 49 GLY N N 15 0.05537197 0.00092154 1.420239777 1.615804081 . . 82 GLY N 50333 1 40 . 1 1 50 50 MET N N 15 0.06053899 0.00135281 2.276961298 0.867605029 . . 83 MET N 50333 1 41 . 1 1 52 52 THR N N 15 0.06356229 0.00068503 2.647602943 0.542485011 . . 85 THR N 50333 1 42 . 1 1 53 53 LYS N N 15 0.05626386 0.00091669 0.834291091 0.677740617 . . 86 LYS N 50333 1 43 . 1 1 54 54 THR N N 15 0.05729157 0.00145072 8.49387098 1.903671435 . . 87 THR N 50333 1 44 . 1 1 55 55 VAL N N 15 0.0746344 0.00084676 5.607749874 0.687414029 . . 88 VAL N 50333 1 45 . 1 1 57 57 THR N N 15 0.05182234 0.00041905 1.44881E-08 0.51961452 . . 90 THR N 50333 1 46 . 1 1 58 58 TYR N N 15 0.05148 0.00068541 0.403495714 0.357321744 . . 91 TYR N 50333 1 47 . 1 1 59 59 LEU N N 15 0.04943394 0.00029823 2.858383785 0.501847002 . . 92 LEU N 50333 1 48 . 1 1 61 61 ASP N N 15 0.05784548 0.00087933 0.103724873 0.506532591 . . 94 ASP N 50333 1 49 . 1 1 62 62 LEU N N 15 0.05129392 0.0005782 1.003066727 0.573049423 . . 95 LEU N 50333 1 50 . 1 1 63 63 VAL N N 15 0.05441238 0.00085262 0.696311715 0.574223301 . . 96 VAL N 50333 1 51 . 1 1 64 64 GLY N N 15 0.06553494 0.00057445 0.344608306 4.869786056 . . 97 GLY N 50333 1 52 . 1 1 65 65 THR N N 15 0.060884 0.00047244 1.230950272 1.770311451 . . 98 THR N 50333 1 53 . 1 1 66 66 VAL N N 15 0.06483077 0.00064681 1.994453652 0.773078516 . . 99 VAL N 50333 1 54 . 1 1 67 67 LYS N N 15 0.05877554 0.00045884 2.39663E-12 0.887177752 . . 100 LYS N 50333 1 55 . 1 1 68 68 ASN N N 15 0.05998079 0.00060218 0.791978408 0.294017586 . . 101 ASN N 50333 1 56 . 1 1 69 69 VAL N N 15 0.06230697 0.00084716 1.748171703 0.630734833 . . 102 VAL N 50333 1 57 . 1 1 70 70 GLY N N 15 0.06355916 0.00054158 0.494765242 0.796873206 . . 103 GLY N 50333 1 58 . 1 1 71 71 SER N N 15 0.06044984 0.00066362 2.957342873 0.249266614 . . 104 SER N 50333 1 59 . 1 1 72 72 MET N N 15 0.05962893 0.00069445 3.666640804 0.803321974 . . 105 MET N 50333 1 60 . 1 1 73 73 LYS N N 15 0.05792698 0.00095731 9.658345625 2.088453741 . . 106 LYS N 50333 1 61 . 1 1 74 74 GLU N N 15 0.06037603 0.00114759 7.24546098 1.042554136 . . 107 GLU N 50333 1 62 . 1 1 76 76 ASP N N 15 0.06340878 0.00055535 0.694670808 0.241328395 . . 109 ASP N 50333 1 63 . 1 1 77 77 LEU N N 15 0.05816057 0.00060363 1.751364606 0.392192328 . . 110 LEU N 50333 1 64 . 1 1 78 78 GLU N N 15 0.05046907 0.00029065 9.28478E-13 0.365010802 . . 111 GLU N 50333 1 65 . 1 1 79 79 ALA N N 15 0.05085394 0.00055588 1.724278934 0.555583582 . . 112 ALA N 50333 1 66 . 1 1 80 80 ILE N N 15 0.05602333 0.00089349 0.335417013 0.814344016 . . 113 ILE N 50333 1 67 . 1 1 81 81 ALA N N 15 0.05065717 0.00042538 1.31281E-10 0.372736998 . . 114 ALA N 50333 1 68 . 1 1 82 82 ALA N N 15 0.04791665 0.00034831 6.90563E-12 0.182993334 . . 115 ALA N 50333 1 69 . 1 1 83 83 LEU N N 15 0.05308735 0.0005472 1.26877109 0.550648863 . . 116 LEU N 50333 1 70 . 1 1 84 84 GLU N N 15 0.05993835 0.00103129 3.303256727 0.99547813 . . 117 GLU N 50333 1 71 . 1 1 86 86 ASP N N 15 0.05483198 0.00142719 1.098363878 0.799982482 . . 119 ASP N 50333 1 72 . 1 1 87 87 LEU N N 15 0.06208525 0.00147438 6.83423E-11 0.551232994 . . 120 LEU N 50333 1 73 . 1 1 88 88 ILE N N 15 0.06134417 0.00075448 3.104039733 1.112161864 . . 121 ILE N 50333 1 74 . 1 1 89 89 ILE N N 15 0.06140221 0.00102038 4.527190971 1.445147022 . . 122 ILE N 50333 1 75 . 1 1 90 90 ALA N N 15 0.06138684 0.0012815 1.916176546 1.254897499 . . 123 ALA N 50333 1 76 . 1 1 91 91 SER N N 15 0.06133428 0.00154233 3.553347082 1.420577159 . . 124 SER N 50333 1 77 . 1 1 93 93 ARG N N 15 0.06566794 0.00071858 0.763820927 0.917641501 . . 126 ARG N 50333 1 78 . 1 1 94 94 THR N N 15 0.05915707 0.00062234 10.29389942 5.075258997 . . 127 THR N 50333 1 79 . 1 1 95 95 GLN N N 15 0.04784039 0.00079716 2.88564499 0.837354234 . . 128 GLN N 50333 1 80 . 1 1 96 96 LYS N N 15 0.05157487 0.00076748 0.367218214 0.337675892 . . 129 LYS N 50333 1 81 . 1 1 97 97 PHE N N 15 0.05681994 0.00055735 2.062910392 0.336584901 . . 130 PHE N 50333 1 82 . 1 1 98 98 VAL N N 15 0.04640049 0.00030119 0.364638784 0.34117854 . . 131 VAL N 50333 1 83 . 1 1 99 99 ASP N N 15 0.05337951 0.00075487 0.144884122 0.714432642 . . 132 ASP N 50333 1 84 . 1 1 100 100 LYS N N 15 0.04933695 0.00053912 0.156959658 0.877675994 . . 133 LYS N 50333 1 85 . 1 1 101 101 PHE N N 15 0.05151262 0.00055266 1.56922E-09 0.54105504 . . 134 PHE N 50333 1 86 . 1 1 102 102 LYS N N 15 0.04818998 0.00089711 4.27892E-08 0.777179233 . . 135 LYS N 50333 1 87 . 1 1 103 103 GLU N N 15 0.04837391 0.00043284 1.693090633 0.461285449 . . 136 GLU N 50333 1 88 . 1 1 105 105 ALA N N 15 0.0506736 0.00034414 0.308731043 0.624136563 . . 138 ALA N 50333 1 89 . 1 1 107 107 THR N N 15 0.0589145 0.00038815 0.135582363 0.54409429 . . 140 THR N 50333 1 90 . 1 1 108 108 VAL N N 15 0.05352884 0.0005407 0.878707189 0.932721629 . . 141 VAL N 50333 1 91 . 1 1 109 109 LEU N N 15 0.0543822 0.00091873 0.882792893 0.53872637 . . 142 LEU N 50333 1 92 . 1 1 110 110 PHE N N 15 0.06041323 0.00224368 1.33398E-12 3.108370373 . . 143 PHE N 50333 1 93 . 1 1 111 111 GLN N N 15 0.0612023 0.00089547 1.686713348 0.689120654 . . 144 GLN N 50333 1 94 . 1 1 112 112 ALA N N 15 0.06783402 0.0013827 1.653820761 1.150425669 . . 145 ALA N 50333 1 95 . 1 1 113 113 SER N N 15 0.07033702 0.00109427 0.493251345 0.769217188 . . 146 SER N 50333 1 96 . 1 1 114 114 LYS N N 15 0.06939463 0.00142505 1.229912827 1.170414121 . . 147 LYS N 50333 1 97 . 1 1 115 115 ASP N N 15 0.06058275 0.00028018 3.10827084 0.351965305 . . 148 ASP N 50333 1 98 . 1 1 116 116 ASP N N 15 0.07201325 0.00058295 2.660944581 0.50190435 . . 149 ASP N 50333 1 99 . 1 1 117 117 TYR N N 15 0.05343516 0.00066135 2.648565973 0.688015694 . . 150 TYR N 50333 1 100 . 1 1 118 118 TRP N N 15 0.05929808 0.0008098 0.671416133 0.924400643 . . 151 TRP N 50333 1 101 . 1 1 119 119 THR N N 15 0.05234797 0.00064234 0.7482737 0.315676115 . . 152 THR N 50333 1 102 . 1 1 120 120 SER N N 15 0.05030489 0.00067129 3.013503748 0.495976069 . . 153 SER N 50333 1 103 . 1 1 121 121 THR N N 15 0.04944004 0.00050367 0.393235214 0.90207624 . . 154 THR N 50333 1 104 . 1 1 122 122 LYS N N 15 0.05021632 0.00051554 0.01618972 0.555613247 . . 155 LYS N 50333 1 105 . 1 1 123 123 ALA N N 15 0.05007986 0.00069328 0.992038743 0.638672699 . . 156 ALA N 50333 1 106 . 1 1 124 124 ASN N N 15 0.04866843 0.00031607 1.911027167 0.419912818 . . 157 ASN N 50333 1 107 . 1 1 125 125 ILE N N 15 0.05143959 0.00054646 0.130571646 0.528915801 . . 158 ILE N 50333 1 108 . 1 1 126 126 GLU N N 15 0.04896613 0.00039451 3.57585E-10 0.43662222 . . 159 GLU N 50333 1 109 . 1 1 127 127 SER N N 15 0.04994564 0.00029459 1.428570822 0.350527632 . . 160 SER N 50333 1 110 . 1 1 129 129 ALA N N 15 0.0500895 0.00045445 1.049369886 0.655791011 . . 162 ALA N 50333 1 111 . 1 1 130 130 SER N N 15 0.05478149 0.00106497 3.675712269 1.588093326 . . 163 SER N 50333 1 112 . 1 1 131 131 ALA N N 15 0.04518875 0.00140247 2.106985168 0.961505109 . . 164 ALA N 50333 1 113 . 1 1 132 132 PHE N N 15 0.0513937 0.00051654 4.580886121 2.591071983 . . 165 PHE N 50333 1 114 . 1 1 133 133 GLY N N 15 0.06087772 0.00095713 2.764552466 2.150372338 . . 166 GLY N 50333 1 115 . 1 1 134 134 GLU N N 15 0.05173847 0.00041911 1.113272716 0.399783787 . . 167 GLU N 50333 1 116 . 1 1 135 135 THR N N 15 0.05316265 0.00126469 9.17195E-15 1.199600947 . . 168 THR N 50333 1 117 . 1 1 136 136 SER N N 15 0.05202702 0.0004478 0.471927023 0.632337408 . . 169 SER N 50333 1 118 . 1 1 137 137 THR N N 15 0.04794568 0.00034706 6.18045E-08 0.467975582 . . 170 THR N 50333 1 119 . 1 1 138 138 GLN N N 15 0.04831522 0.00085369 2.33666E-09 0.591007904 . . 171 GLN N 50333 1 120 . 1 1 139 139 LYS N N 15 0.05412991 0.00068585 6.66987E-13 0.665531554 . . 172 LYS N 50333 1 121 . 1 1 140 140 ALA N N 15 0.04781941 0.0005711 1.08479E-09 0.644697964 . . 173 ALA N 50333 1 122 . 1 1 141 141 LYS N N 15 0.05021452 0.00077553 1.032898795 0.197719564 . . 174 LYS N 50333 1 123 . 1 1 142 142 GLU N N 15 0.04727637 0.000229 0.292122749 0.792981279 . . 175 GLU N 50333 1 124 . 1 1 143 143 GLU N N 15 0.04966177 0.00064681 0.265609954 0.727922677 . . 176 GLU N 50333 1 125 . 1 1 144 144 LEU N N 15 0.04527266 0.00072199 0.07234449 0.576002534 . . 177 LEU N 50333 1 126 . 1 1 145 145 ALA N N 15 0.04562526 0.00046631 1.20982E-12 0.555412662 . . 178 ALA N 50333 1 127 . 1 1 146 146 LYS N N 15 0.05345741 0.00066998 8.25031E-09 0.326838381 . . 179 LYS N 50333 1 128 . 1 1 147 147 LEU N N 15 0.04711318 0.00041008 0.547852295 0.860550894 . . 180 LEU N 50333 1 129 . 1 1 148 148 ASP N N 15 0.04598612 0.0004117 0.145009219 0.558091452 . . 181 ASP N 50333 1 130 . 1 1 149 149 LYS N N 15 0.04866251 0.00020266 7.70903E-08 0.339206841 . . 182 LYS N 50333 1 131 . 1 1 150 150 SER N N 15 0.04926812 0.00055959 0.057392021 0.498447143 . . 183 SER N 50333 1 132 . 1 1 151 151 ILE N N 15 0.04758051 0.00049768 0.877749037 0.783903382 . . 184 ILE N 50333 1 133 . 1 1 152 152 GLN N N 15 0.04816189 0.0003514 0.434663567 0.270837305 . . 185 GLN N 50333 1 134 . 1 1 155 155 ALA N N 15 0.04722718 0.00076885 0.071535325 0.531822458 . . 188 ALA N 50333 1 135 . 1 1 156 156 THR N N 15 0.05635266 0.00037927 2.886181587 0.99244911 . . 189 THR N 50333 1 136 . 1 1 157 157 LYS N N 15 0.05220891 0.00031278 0.181957702 0.524257634 . . 190 LYS N 50333 1 137 . 1 1 158 158 ASN N N 15 0.05287117 0.00072531 5.41582E-12 0.43419192 . . 191 ASN N 50333 1 138 . 1 1 159 159 GLU N N 15 0.05520817 0.00042509 1.138E-12 0.58934993 . . 192 GLU N 50333 1 139 . 1 1 160 160 SER N N 15 0.07050885 0.00081404 1.281190992 0.915170823 . . 193 SER N 50333 1 140 . 1 1 161 161 SER N N 15 0.05963413 0.00038261 1.543348353 0.47341418 . . 194 SER N 50333 1 141 . 1 1 162 162 ASP N N 15 0.07214616 0.00108823 5.53436308 1.334420523 . . 195 ASP N 50333 1 142 . 1 1 164 164 LYS N N 15 0.0519717 0.00083396 1.801210129 0.788109329 . . 197 LYS N 50333 1 143 . 1 1 165 165 ALA N N 15 0.05914995 0.00051634 3.379674171 1.321345433 . . 198 ALA N 50333 1 144 . 1 1 166 166 LEU N N 15 0.0607785 0.00173061 2.021539019 1.237265892 . . 199 LEU N 50333 1 145 . 1 1 167 167 ALA N N 15 0.05767047 0.00091047 8.137811256 3.037679036 . . 200 ALA N 50333 1 146 . 1 1 168 168 ILE N N 15 0.06557743 0.00105135 4.10215536 0.472311382 . . 201 ILE N 50333 1 147 . 1 1 169 169 LEU N N 15 0.05871834 0.00065129 5.789587671 0.538395028 . . 202 LEU N 50333 1 148 . 1 1 170 170 LEU N N 15 0.0575914 0.00065174 8.304770219 0.879827997 . . 203 LEU N 50333 1 149 . 1 1 171 171 ASN N N 15 0.05217431 0.00027614 0.689586759 1.378159894 . . 204 ASN N 50333 1 150 . 1 1 172 172 GLU N N 15 0.06075433 0.0007833 1.151799008 0.596751929 . . 205 GLU N 50333 1 151 . 1 1 173 173 GLY N N 15 0.05412435 0.00247408 7.791653068 3.156850025 . . 206 GLY N 50333 1 152 . 1 1 174 174 LYS N N 15 0.05021326 0.00096431 0.76399663 0.523977809 . . 207 LYS N 50333 1 153 . 1 1 175 175 MET N N 15 0.0568601 0.00040814 3.458314446 0.300817115 . . 208 MET N 50333 1 154 . 1 1 176 176 ALA N N 15 0.06236214 0.00081528 4.551841034 0.445066061 . . 209 ALA N 50333 1 155 . 1 1 177 177 ALA N N 15 0.05992715 0.00112562 4.586600281 0.558997039 . . 210 ALA N 50333 1 156 . 1 1 178 178 PHE N N 15 0.0613528 0.00098314 4.872340487 0.448037601 . . 211 PHE N 50333 1 157 . 1 1 179 179 GLY N N 15 0.05678034 0.00096085 6.527391244 3.044571996 . . 212 GLY N 50333 1 158 . 1 1 180 180 ALA N N 15 0.0525523 0.00033336 2.685735858 0.43542063 . . 213 ALA N 50333 1 159 . 1 1 182 182 SER N N 15 0.10060137 0.00084498 2.777602355 0.328863044 . . 215 SER N 50333 1 160 . 1 1 184 184 PHE N N 15 0.05539748 0.00115499 3.830653264 0.265110397 . . 217 PHE N 50333 1 161 . 1 1 186 186 PHE N N 15 0.05586194 0.00048442 4.591781559 0.704893122 . . 219 PHE N 50333 1 162 . 1 1 187 187 LEU N N 15 0.05293845 0.00225005 5.760270872 0.704262497 . . 220 LEU N 50333 1 163 . 1 1 188 188 TYR N N 15 0.05907709 0.00099334 1.548796045 0.868674575 . . 221 TYR N 50333 1 164 . 1 1 189 189 GLN N N 15 0.06016265 0.00074737 1.11600944 0.625589498 . . 222 GLN N 50333 1 165 . 1 1 190 190 THR N N 15 0.0673469 0.0009077 3.268438881 0.601396141 . . 223 THR N 50333 1 166 . 1 1 191 191 LEU N N 15 0.06287651 0.00060858 1.239711853 0.666531211 . . 224 LEU N 50333 1 167 . 1 1 192 192 LYS N N 15 0.05250558 0.00146483 9.996616292 3.604302987 . . 225 LYS N 50333 1 168 . 1 1 193 193 PHE N N 15 0.05014723 0.00106702 1.153218064 0.809042205 . . 226 PHE N 50333 1 169 . 1 1 194 194 LYS N N 15 0.06206581 0.00085312 2.003192794 0.992703254 . . 227 LYS N 50333 1 170 . 1 1 196 196 THR N N 15 0.05774853 0.00049577 1.551268323 1.640443215 . . 229 THR N 50333 1 171 . 1 1 197 197 ASP N N 15 0.05425449 0.00080153 0.530965108 0.687139974 . . 230 ASP N 50333 1 172 . 1 1 198 198 THR N N 15 0.08713752 0.00125656 1.642692126 0.536243773 . . 231 THR N 50333 1 173 . 1 1 199 199 LYS N N 15 0.06396747 0.00078769 2.390333051 0.4676551 . . 232 LYS N 50333 1 174 . 1 1 200 200 PHE N N 15 0.06535171 0.00043114 3.511986988 0.265550248 . . 233 PHE N 50333 1 175 . 1 1 201 201 GLU N N 15 0.06102696 0.00108095 6.599906152 0.775276172 . . 234 GLU N 50333 1 176 . 1 1 202 202 ASP N N 15 0.06524094 0.00167708 13.22037256 1.154915444 . . 235 ASP N 50333 1 177 . 1 1 205 205 HIS N N 15 0.06078077 0.00058685 7.852005273 0.893483088 . . 238 HIS N 50333 1 178 . 1 1 206 206 GLY N N 15 0.05152997 0.0006058 8.355203674 1.968151906 . . 239 GLY N 50333 1 179 . 1 1 207 207 GLN N N 15 0.05872368 0.00084354 3.632355062 0.364686549 . . 240 GLN N 50333 1 180 . 1 1 208 208 GLU N N 15 0.05761788 0.00050632 7.214372143 2.022889698 . . 241 GLU N 50333 1 181 . 1 1 209 209 VAL N N 15 0.05523812 0.00033063 . . . . 242 VAL N 50333 1 182 . 1 1 210 210 SER N N 15 0.06705092 0.0008822 1.444086352 0.480788667 . . 243 SER N 50333 1 183 . 1 1 211 211 PHE N N 15 0.05748684 0.00057856 0.369498554 0.201595806 . . 244 PHE N 50333 1 184 . 1 1 212 212 GLU N N 15 0.06083073 0.00100876 0.371977616 0.719005049 . . 245 GLU N 50333 1 185 . 1 1 214 214 VAL N N 15 0.05846943 0.00042222 3.27116E-10 0.56644518 . . 247 VAL N 50333 1 186 . 1 1 215 215 LYS N N 15 0.05606216 0.00037255 1.06554303 0.928840593 . . 248 LYS N 50333 1 187 . 1 1 217 217 ILE N N 15 0.05701296 0.00036467 0.403392092 0.581852141 . . 250 ILE N 50333 1 188 . 1 1 218 218 ASN N N 15 0.08072523 0.00243933 0.893753557 0.515297418 . . 251 ASN N 50333 1 189 . 1 1 220 220 ASP N N 15 0.05688966 0.00088063 0.929592214 0.497650016 . . 253 ASP N 50333 1 190 . 1 1 221 221 ILE N N 15 0.06180753 0.00086444 1.10661E-13 0.380437538 . . 254 ILE N 50333 1 191 . 1 1 222 222 LEU N N 15 0.05810505 0.00079429 2.110415355 1.52656091 . . 255 LEU N 50333 1 192 . 1 1 223 223 PHE N N 15 0.06135177 0.00125318 3.591021321 0.800721204 . . 256 PHE N 50333 1 193 . 1 1 224 224 VAL N N 15 0.0639882 0.00044599 1.017223474 0.807905301 . . 257 VAL N 50333 1 194 . 1 1 225 225 ILE N N 15 0.05951493 0.0011902 8.812297558 1.408178296 . . 258 ILE N 50333 1 195 . 1 1 226 226 ASN N N 15 0.06365264 0.0009991 4.209026196 0.851308087 . . 259 ASN N 50333 1 196 . 1 1 227 227 ARG N N 15 0.05257056 0.00109791 5.466690578 1.509698056 . . 260 ARG N 50333 1 197 . 1 1 228 228 THR N N 15 0.05199189 0.0003075 0.424045176 0.488437809 . . 261 THR N 50333 1 198 . 1 1 229 229 LEU N N 15 0.05327777 0.00050568 0.122009091 0.572833991 . . 262 LEU N 50333 1 199 . 1 1 230 230 ALA N N 15 0.05253571 0.00050103 1.13333E-10 0.690477097 . . 263 ALA N 50333 1 200 . 1 1 231 231 ILE N N 15 0.05402452 0.0010406 0.508935651 8.95838032 . . 264 ILE N 50333 1 201 . 1 1 232 232 GLY N N 15 0.06274541 0.00066112 3.482799152 1.779603881 . . 265 GLY N 50333 1 202 . 1 1 233 233 GLY N N 15 0.08365481 0.00131041 1.797296897 0.991105776 . . 266 GLY N 50333 1 203 . 1 1 234 234 ASP N N 15 0.06997621 0.00054491 1.789163599 0.847905341 . . 267 ASP N 50333 1 204 . 1 1 235 235 ASN N N 15 0.06719081 0.00053356 2.633710975 0.780644795 . . 268 ASN N 50333 1 205 . 1 1 236 236 SER N N 15 0.05310127 0.00042171 2.35617E-08 0.478698446 . . 269 SER N 50333 1 206 . 1 1 237 237 SER N N 15 0.05605689 0.00102362 0.844903008 0.644402829 . . 270 SER N 50333 1 207 . 1 1 239 239 ASP N N 15 0.06076949 0.00099138 1.8598042 0.851484906 . . 272 ASP N 50333 1 208 . 1 1 240 240 GLY N N 15 0.07284667 0.00113309 2.31920958 0.970876302 . . 273 GLY N 50333 1 209 . 1 1 241 241 VAL N N 15 0.05428006 0.00048685 7.61791E-14 0.951647249 . . 274 VAL N 50333 1 210 . 1 1 242 242 LEU N N 15 0.06075595 0.00062421 1.853750642 0.91956335 . . 275 LEU N 50333 1 211 . 1 1 243 243 GLU N N 15 0.06302616 0.00057641 0.490700895 0.60052862 . . 276 GLU N 50333 1 212 . 1 1 244 244 ASN N N 15 0.05215026 0.00053446 3.41924E-14 0.540071155 . . 277 ASN N 50333 1 213 . 1 1 245 245 ALA N N 15 0.06149449 0.00136969 2.475748059 1.911071724 . . 278 ALA N 50333 1 214 . 1 1 246 246 LEU N N 15 0.05947693 0.0004631 0.414103329 0.301797545 . . 279 LEU N 50333 1 215 . 1 1 247 247 ILE N N 15 0.06474415 0.00107595 0.302080882 0.224204795 . . 280 ILE N 50333 1 216 . 1 1 248 248 ALA N N 15 0.05751362 0.00043692 3.26386E-11 0.395359769 . . 281 ALA N 50333 1 217 . 1 1 249 249 GLU N N 15 0.06514474 0.00049914 1.857339131 0.617701015 . . 282 GLU N 50333 1 218 . 1 1 250 250 THR N N 15 0.06464677 0.00031138 2.754495057 1.046728629 . . 283 THR N 50333 1 219 . 1 1 252 252 ALA N N 15 0.06115815 0.00052565 0.602708923 0.527004012 . . 285 ALA N 50333 1 220 . 1 1 253 253 ALA N N 15 0.05953097 0.00086498 5.35108E-08 0.331875969 . . 286 ALA N 50333 1 221 . 1 1 255 255 ASN N N 15 0.06516465 0.00113788 2.826747235 0.943319651 . . 288 ASN N 50333 1 222 . 1 1 256 256 GLY N N 15 0.05555321 0.00054799 0.7767944 1.545876162 . . 289 GLY N 50333 1 223 . 1 1 257 257 LYS N N 15 0.05238547 0.00078308 0.358502682 0.214751613 . . 290 LYS N 50333 1 224 . 1 1 258 258 ILE N N 15 0.05963832 0.00033272 2.04174E-13 0.774398407 . . 291 ILE N 50333 1 225 . 1 1 259 259 ILE N N 15 0.06360021 0.00095174 8.121685632 3.511517252 . . 292 ILE N 50333 1 226 . 1 1 260 260 GLN N N 15 0.06854956 0.00182252 2.581735536 1.38640745 . . 293 GLN N 50333 1 227 . 1 1 261 261 LEU N N 15 0.06296464 0.00135351 4.285873946 1.948916371 . . 294 LEU N 50333 1 228 . 1 1 262 262 THR N N 15 0.05072353 0.00046906 0.456110699 2.884664039 . . 295 THR N 50333 1 229 . 1 1 264 264 ASP N N 15 0.06476941 0.00026435 1.416003277 0.531874984 . . 297 ASP N 50333 1 230 . 1 1 265 265 LEU N N 15 0.06210578 0.00065705 0.817638881 0.715263659 . . 298 LEU N 50333 1 231 . 1 1 266 266 TRP N N 15 0.05534269 0.00052207 3.17869079 0.584998944 . . 299 TRP N 50333 1 232 . 1 1 267 267 TYR N N 15 0.05778086 0.00097364 0.832573995 0.521105699 . . 300 TYR N 50333 1 233 . 1 1 268 268 LEU N N 15 0.0571582 0.00134075 4.64882717 0.929744607 . . 301 LEU N 50333 1 234 . 1 1 269 269 SER N N 15 0.05174854 0.00079013 3.025018835 0.930438568 . . 302 SER N 50333 1 235 . 1 1 270 270 GLY N N 15 0.05766736 0.00144207 5.483144879 2.34101293 . . 303 GLY N 50333 1 236 . 1 1 271 271 GLY N N 15 0.0544754 0.0009221 4.753692529 2.070507678 . . 304 GLY N 50333 1 237 . 1 1 272 272 GLY N N 15 0.05039104 0.00060776 0.850454799 1.869226325 . . 305 GLY N 50333 1 238 . 1 1 273 273 LEU N N 15 0.04934418 0.00044097 0.173003428 0.892032064 . . 306 LEU N 50333 1 239 . 1 1 274 274 GLU N N 15 0.05315793 0.00047259 0.299118306 0.365607273 . . 307 GLU N 50333 1 240 . 1 1 275 275 SER N N 15 0.05208842 0.00106098 2.084535208 0.470542986 . . 308 SER N 50333 1 241 . 1 1 276 276 THR N N 15 0.05110586 0.00039543 1.891416328 0.419941048 . . 309 THR N 50333 1 242 . 1 1 277 277 LYS N N 15 0.04847003 0.00047794 0.14751565 0.271113646 . . 310 LYS N 50333 1 243 . 1 1 278 278 LEU N N 15 0.04558607 0.0003808 0.043120197 0.51166649 . . 311 LEU N 50333 1 244 . 1 1 279 279 MET N N 15 0.04730302 0.00030311 0.727122028 0.383045475 . . 312 MET N 50333 1 245 . 1 1 280 280 ILE N N 15 0.04667356 0.00039678 9.32486E-11 0.741818794 . . 313 ILE N 50333 1 246 . 1 1 283 283 ILE N N 15 0.04993748 0.00060054 8.811344602 0.754007249 . . 316 ILE N 50333 1 247 . 1 1 284 284 GLN N N 15 0.05019487 0.00045888 2.177644825 0.592558229 . . 317 GLN N 50333 1 248 . 1 1 285 285 LYS N N 15 0.05558315 0.0006317 1.225075158 0.337551531 . . 318 LYS N 50333 1 249 . 1 1 286 286 ALA N N 15 0.05361169 0.00035798 1.471720411 0.440967655 . . 319 ALA N 50333 1 250 . 1 1 287 287 LEU N N 15 0.06644286 0.00090117 0.048703255 0.655923841 . . 320 LEU N 50333 1 251 . 1 1 288 288 LYS N N 15 0.13375503 0.00142841 0.457231962 0.65013495 . . 321 LYS N 50333 1 stop_ save_