data_26349 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 26349 _Entry.Title ; Stereospecific Nuclear Magnetic Resonance Assignments of the Aromatic and Aliphatic Groups of Phenylalanine in the Malate Synthasa G (MSG) by Relaxation Optimized Stereo Array Isotope Labeling ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-08-16 _Entry.Accession_date 2024-08-23 _Entry.Last_release_date 2024-08-23 _Entry.Original_release_date 2024-08-23 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.0.16 _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 Yohei Miyanoiri . . . 0000-0001-6889-5160 26349 2 Mitsuhiro Takeda . . . . 26349 3 Kosuke Okuma . . . . 26349 4 Tsutomu Terauchi . . . . 26349 5 Masatsune Kainosho . . . . 26349 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26349 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 76 26349 '1H chemical shifts' 95 26349 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2025-08-16 . original BMRB . 26349 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5471 'Backbone HN,13C,15N assignments for Malate Synthase G from E.coli.' 26349 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 26349 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 39341158 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Enhancing solution structural analysis of large molecular proteins through optimal stereo array isotope labeling of aromatic amino acids ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biophys. Chem.' _Citation.Journal_name_full 'Biophysical chemistry' _Citation.Journal_volume 315 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1873-4200 _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 107328 _Citation.Page_last 107328 _Citation.Year 2024 _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 Yohei Miyanoiri . . . . 26349 1 2 Mitsuhiro Takeda . . . . 26349 1 3 Kosuke Okuma . . . . 26349 1 4 Tsutomu Terauchi . . . . 26349 1 5 Masatsune Kainosho . . . . 26349 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Isotope labeling, SAIL amino acid, NMR, large molecular proteins, MSG' 26349 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 26349 _Assembly.ID 1 _Assembly.Name 'polymer, 731 residues' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 6 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange yes _Assembly.Paramagnetic . _Assembly.Thiol_state . _Assembly.Molecular_mass 81537.83 _Assembly.Enzyme_commission_number 'EC 2.3.3.9' _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 1 1 $entity_1 . . yes native yes yes . . . 26349 1 2 2 2 $entity_2 . . no native no no . . . 26349 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1D8C . . X-ray 2.0 . . 26349 1 . PDB 1Y8B . . 'solution NMR' . . . 26349 1 stop_ loop_ _Assembly_interaction.ID _Assembly_interaction.Entity_assembly_ID_1 _Assembly_interaction.Entity_assembly_ID_2 _Assembly_interaction.Mol_interaction_type _Assembly_interaction.Entry_ID _Assembly_interaction.Assembly_ID 1 1 . . 26349 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Claisen condensation of glyoxylate with an acetyl group of acetyl-CoA' 26349 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 26349 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Malate Synthase G' _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 ; MAQTITQSRLRIDANFKRFV DEEVLPGTGLDAAAFWRNFD EIVHDLAPENRQLLAERDRI QAALDEWHRSNPGPVKDKAA YKSFLRELGYLVPQPERVTV ETTGIDSEITSQAGPQLVVP AMNARYALNAANARWGSLYD ALYGSDIIPQEGAMVSGYDP QRGEQVIAWVRRFLDESLPL ENGSYQDVVAFKVVDKQLRI QLKNGKETTLRTPAQFVGYR GDAAAPTCILLKNNGLHIEL QIDANGRIGKDDPAHINDVI VEAAISTILDCEDSVAAVDA EDKILLYRNLLGLMQGTLQE KMEKNGRQIVRKLNDDRHYT AADGSEISLHGRSLLFIRNV GHLMTIPVIWDSEGNEIPEG ILDGVMTGAIALYDLKVQKN SRTGSVYIVKPKMHGPQEVA FANKLFTRIETMLGMAPNTL KMGIMDEERRTSLNLRSCIA QARNRVAFINTGFLDRTGDE MHSVMEAGPMLRKNQMKSTP WIKAYERNNVLSGLFCGLRG KAQIGKGMWAMPDLMADMYS QKGDQLRAGANTAWVPSPTA ATLHALHYHQTNVQSVQANI AQTEFNAEFEPLLDDLLTIP VAENANWSAQEIQQELDNNV QGILGYVVRWVEQGIGCSKV PDIHNVALMEDRATLRISSQ HIANWLRHGILTKEQVQASL ENMAKVVDQQNAGDPAYRPM AGNFANSCAFKAASDLIFLG VKQPNGYTEPLLHAWRLREK ESHLEHHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues 726-731 represent a non-native affinity tag.' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage yes _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 731 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation S2A _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 81537.83 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes PDB '1D8C 1P7T 1Y8B' . 'MALATE SYNTHASE G' . . . . . . . . . . . . . . 26349 1 2 yes EMBL CAA52639 . 'malate synthase (isoenzyme G) malate synthase' . . . . . . . . . . . . . . 26349 1 3 yes REF NP_417450 . 'malate synthase G' . . . . . . . . . . . . . . 26349 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Catalyzes the condensation and subsequent hydrolysis of acetyl-coenzyme A and glyoxylate to form malate and CoA.' 26349 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 MET . 26349 1 2 2 ALA . 26349 1 3 3 GLN . 26349 1 4 4 THR . 26349 1 5 5 ILE . 26349 1 6 6 THR . 26349 1 7 7 GLN . 26349 1 8 8 SER . 26349 1 9 9 ARG . 26349 1 10 10 LEU . 26349 1 11 11 ARG . 26349 1 12 12 ILE . 26349 1 13 13 ASP . 26349 1 14 14 ALA . 26349 1 15 15 ASN . 26349 1 16 16 PHE . 26349 1 17 17 LYS . 26349 1 18 18 ARG . 26349 1 19 19 PHE . 26349 1 20 20 VAL . 26349 1 21 21 ASP . 26349 1 22 22 GLU . 26349 1 23 23 GLU . 26349 1 24 24 VAL . 26349 1 25 25 LEU . 26349 1 26 26 PRO . 26349 1 27 27 GLY . 26349 1 28 28 THR . 26349 1 29 29 GLY . 26349 1 30 30 LEU . 26349 1 31 31 ASP . 26349 1 32 32 ALA . 26349 1 33 33 ALA . 26349 1 34 34 ALA . 26349 1 35 35 PHE . 26349 1 36 36 TRP . 26349 1 37 37 ARG . 26349 1 38 38 ASN . 26349 1 39 39 PHE . 26349 1 40 40 ASP . 26349 1 41 41 GLU . 26349 1 42 42 ILE . 26349 1 43 43 VAL . 26349 1 44 44 HIS . 26349 1 45 45 ASP . 26349 1 46 46 LEU . 26349 1 47 47 ALA . 26349 1 48 48 PRO . 26349 1 49 49 GLU . 26349 1 50 50 ASN . 26349 1 51 51 ARG . 26349 1 52 52 GLN . 26349 1 53 53 LEU . 26349 1 54 54 LEU . 26349 1 55 55 ALA . 26349 1 56 56 GLU . 26349 1 57 57 ARG . 26349 1 58 58 ASP . 26349 1 59 59 ARG . 26349 1 60 60 ILE . 26349 1 61 61 GLN . 26349 1 62 62 ALA . 26349 1 63 63 ALA . 26349 1 64 64 LEU . 26349 1 65 65 ASP . 26349 1 66 66 GLU . 26349 1 67 67 TRP . 26349 1 68 68 HIS . 26349 1 69 69 ARG . 26349 1 70 70 SER . 26349 1 71 71 ASN . 26349 1 72 72 PRO . 26349 1 73 73 GLY . 26349 1 74 74 PRO . 26349 1 75 75 VAL . 26349 1 76 76 LYS . 26349 1 77 77 ASP . 26349 1 78 78 LYS . 26349 1 79 79 ALA . 26349 1 80 80 ALA . 26349 1 81 81 TYR . 26349 1 82 82 LYS . 26349 1 83 83 SER . 26349 1 84 84 PHE . 26349 1 85 85 LEU . 26349 1 86 86 ARG . 26349 1 87 87 GLU . 26349 1 88 88 LEU . 26349 1 89 89 GLY . 26349 1 90 90 TYR . 26349 1 91 91 LEU . 26349 1 92 92 VAL . 26349 1 93 93 PRO . 26349 1 94 94 GLN . 26349 1 95 95 PRO . 26349 1 96 96 GLU . 26349 1 97 97 ARG . 26349 1 98 98 VAL . 26349 1 99 99 THR . 26349 1 100 100 VAL . 26349 1 101 101 GLU . 26349 1 102 102 THR . 26349 1 103 103 THR . 26349 1 104 104 GLY . 26349 1 105 105 ILE . 26349 1 106 106 ASP . 26349 1 107 107 SER . 26349 1 108 108 GLU . 26349 1 109 109 ILE . 26349 1 110 110 THR . 26349 1 111 111 SER . 26349 1 112 112 GLN . 26349 1 113 113 ALA . 26349 1 114 114 GLY . 26349 1 115 115 PRO . 26349 1 116 116 GLN . 26349 1 117 117 LEU . 26349 1 118 118 VAL . 26349 1 119 119 VAL . 26349 1 120 120 PRO . 26349 1 121 121 ALA . 26349 1 122 122 MET . 26349 1 123 123 ASN . 26349 1 124 124 ALA . 26349 1 125 125 ARG . 26349 1 126 126 TYR . 26349 1 127 127 ALA . 26349 1 128 128 LEU . 26349 1 129 129 ASN . 26349 1 130 130 ALA . 26349 1 131 131 ALA . 26349 1 132 132 ASN . 26349 1 133 133 ALA . 26349 1 134 134 ARG . 26349 1 135 135 TRP . 26349 1 136 136 GLY . 26349 1 137 137 SER . 26349 1 138 138 LEU . 26349 1 139 139 TYR . 26349 1 140 140 ASP . 26349 1 141 141 ALA . 26349 1 142 142 LEU . 26349 1 143 143 TYR . 26349 1 144 144 GLY . 26349 1 145 145 SER . 26349 1 146 146 ASP . 26349 1 147 147 ILE . 26349 1 148 148 ILE . 26349 1 149 149 PRO . 26349 1 150 150 GLN . 26349 1 151 151 GLU . 26349 1 152 152 GLY . 26349 1 153 153 ALA . 26349 1 154 154 MET . 26349 1 155 155 VAL . 26349 1 156 156 SER . 26349 1 157 157 GLY . 26349 1 158 158 TYR . 26349 1 159 159 ASP . 26349 1 160 160 PRO . 26349 1 161 161 GLN . 26349 1 162 162 ARG . 26349 1 163 163 GLY . 26349 1 164 164 GLU . 26349 1 165 165 GLN . 26349 1 166 166 VAL . 26349 1 167 167 ILE . 26349 1 168 168 ALA . 26349 1 169 169 TRP . 26349 1 170 170 VAL . 26349 1 171 171 ARG . 26349 1 172 172 ARG . 26349 1 173 173 PHE . 26349 1 174 174 LEU . 26349 1 175 175 ASP . 26349 1 176 176 GLU . 26349 1 177 177 SER . 26349 1 178 178 LEU . 26349 1 179 179 PRO . 26349 1 180 180 LEU . 26349 1 181 181 GLU . 26349 1 182 182 ASN . 26349 1 183 183 GLY . 26349 1 184 184 SER . 26349 1 185 185 TYR . 26349 1 186 186 GLN . 26349 1 187 187 ASP . 26349 1 188 188 VAL . 26349 1 189 189 VAL . 26349 1 190 190 ALA . 26349 1 191 191 PHE . 26349 1 192 192 LYS . 26349 1 193 193 VAL . 26349 1 194 194 VAL . 26349 1 195 195 ASP . 26349 1 196 196 LYS . 26349 1 197 197 GLN . 26349 1 198 198 LEU . 26349 1 199 199 ARG . 26349 1 200 200 ILE . 26349 1 201 201 GLN . 26349 1 202 202 LEU . 26349 1 203 203 LYS . 26349 1 204 204 ASN . 26349 1 205 205 GLY . 26349 1 206 206 LYS . 26349 1 207 207 GLU . 26349 1 208 208 THR . 26349 1 209 209 THR . 26349 1 210 210 LEU . 26349 1 211 211 ARG . 26349 1 212 212 THR . 26349 1 213 213 PRO . 26349 1 214 214 ALA . 26349 1 215 215 GLN . 26349 1 216 216 PHE . 26349 1 217 217 VAL . 26349 1 218 218 GLY . 26349 1 219 219 TYR . 26349 1 220 220 ARG . 26349 1 221 221 GLY . 26349 1 222 222 ASP . 26349 1 223 223 ALA . 26349 1 224 224 ALA . 26349 1 225 225 ALA . 26349 1 226 226 PRO . 26349 1 227 227 THR . 26349 1 228 228 CYS . 26349 1 229 229 ILE . 26349 1 230 230 LEU . 26349 1 231 231 LEU . 26349 1 232 232 LYS . 26349 1 233 233 ASN . 26349 1 234 234 ASN . 26349 1 235 235 GLY . 26349 1 236 236 LEU . 26349 1 237 237 HIS . 26349 1 238 238 ILE . 26349 1 239 239 GLU . 26349 1 240 240 LEU . 26349 1 241 241 GLN . 26349 1 242 242 ILE . 26349 1 243 243 ASP . 26349 1 244 244 ALA . 26349 1 245 245 ASN . 26349 1 246 246 GLY . 26349 1 247 247 ARG . 26349 1 248 248 ILE . 26349 1 249 249 GLY . 26349 1 250 250 LYS . 26349 1 251 251 ASP . 26349 1 252 252 ASP . 26349 1 253 253 PRO . 26349 1 254 254 ALA . 26349 1 255 255 HIS . 26349 1 256 256 ILE . 26349 1 257 257 ASN . 26349 1 258 258 ASP . 26349 1 259 259 VAL . 26349 1 260 260 ILE . 26349 1 261 261 VAL . 26349 1 262 262 GLU . 26349 1 263 263 ALA . 26349 1 264 264 ALA . 26349 1 265 265 ILE . 26349 1 266 266 SER . 26349 1 267 267 THR . 26349 1 268 268 ILE . 26349 1 269 269 LEU . 26349 1 270 270 ASP . 26349 1 271 271 CYS . 26349 1 272 272 GLU . 26349 1 273 273 ASP . 26349 1 274 274 SER . 26349 1 275 275 VAL . 26349 1 276 276 ALA . 26349 1 277 277 ALA . 26349 1 278 278 VAL . 26349 1 279 279 ASP . 26349 1 280 280 ALA . 26349 1 281 281 GLU . 26349 1 282 282 ASP . 26349 1 283 283 LYS . 26349 1 284 284 ILE . 26349 1 285 285 LEU . 26349 1 286 286 LEU . 26349 1 287 287 TYR . 26349 1 288 288 ARG . 26349 1 289 289 ASN . 26349 1 290 290 LEU . 26349 1 291 291 LEU . 26349 1 292 292 GLY . 26349 1 293 293 LEU . 26349 1 294 294 MET . 26349 1 295 295 GLN . 26349 1 296 296 GLY . 26349 1 297 297 THR . 26349 1 298 298 LEU . 26349 1 299 299 GLN . 26349 1 300 300 GLU . 26349 1 301 301 LYS . 26349 1 302 302 MET . 26349 1 303 303 GLU . 26349 1 304 304 LYS . 26349 1 305 305 ASN . 26349 1 306 306 GLY . 26349 1 307 307 ARG . 26349 1 308 308 GLN . 26349 1 309 309 ILE . 26349 1 310 310 VAL . 26349 1 311 311 ARG . 26349 1 312 312 LYS . 26349 1 313 313 LEU . 26349 1 314 314 ASN . 26349 1 315 315 ASP . 26349 1 316 316 ASP . 26349 1 317 317 ARG . 26349 1 318 318 HIS . 26349 1 319 319 TYR . 26349 1 320 320 THR . 26349 1 321 321 ALA . 26349 1 322 322 ALA . 26349 1 323 323 ASP . 26349 1 324 324 GLY . 26349 1 325 325 SER . 26349 1 326 326 GLU . 26349 1 327 327 ILE . 26349 1 328 328 SER . 26349 1 329 329 LEU . 26349 1 330 330 HIS . 26349 1 331 331 GLY . 26349 1 332 332 ARG . 26349 1 333 333 SER . 26349 1 334 334 LEU . 26349 1 335 335 LEU . 26349 1 336 336 PHE . 26349 1 337 337 ILE . 26349 1 338 338 ARG . 26349 1 339 339 ASN . 26349 1 340 340 VAL . 26349 1 341 341 GLY . 26349 1 342 342 HIS . 26349 1 343 343 LEU . 26349 1 344 344 MET . 26349 1 345 345 THR . 26349 1 346 346 ILE . 26349 1 347 347 PRO . 26349 1 348 348 VAL . 26349 1 349 349 ILE . 26349 1 350 350 TRP . 26349 1 351 351 ASP . 26349 1 352 352 SER . 26349 1 353 353 GLU . 26349 1 354 354 GLY . 26349 1 355 355 ASN . 26349 1 356 356 GLU . 26349 1 357 357 ILE . 26349 1 358 358 PRO . 26349 1 359 359 GLU . 26349 1 360 360 GLY . 26349 1 361 361 ILE . 26349 1 362 362 LEU . 26349 1 363 363 ASP . 26349 1 364 364 GLY . 26349 1 365 365 VAL . 26349 1 366 366 MET . 26349 1 367 367 THR . 26349 1 368 368 GLY . 26349 1 369 369 ALA . 26349 1 370 370 ILE . 26349 1 371 371 ALA . 26349 1 372 372 LEU . 26349 1 373 373 TYR . 26349 1 374 374 ASP . 26349 1 375 375 LEU . 26349 1 376 376 LYS . 26349 1 377 377 VAL . 26349 1 378 378 GLN . 26349 1 379 379 LYS . 26349 1 380 380 ASN . 26349 1 381 381 SER . 26349 1 382 382 ARG . 26349 1 383 383 THR . 26349 1 384 384 GLY . 26349 1 385 385 SER . 26349 1 386 386 VAL . 26349 1 387 387 TYR . 26349 1 388 388 ILE . 26349 1 389 389 VAL . 26349 1 390 390 LYS . 26349 1 391 391 PRO . 26349 1 392 392 LYS . 26349 1 393 393 MET . 26349 1 394 394 HIS . 26349 1 395 395 GLY . 26349 1 396 396 PRO . 26349 1 397 397 GLN . 26349 1 398 398 GLU . 26349 1 399 399 VAL . 26349 1 400 400 ALA . 26349 1 401 401 PHE . 26349 1 402 402 ALA . 26349 1 403 403 ASN . 26349 1 404 404 LYS . 26349 1 405 405 LEU . 26349 1 406 406 PHE . 26349 1 407 407 THR . 26349 1 408 408 ARG . 26349 1 409 409 ILE . 26349 1 410 410 GLU . 26349 1 411 411 THR . 26349 1 412 412 MET . 26349 1 413 413 LEU . 26349 1 414 414 GLY . 26349 1 415 415 MET . 26349 1 416 416 ALA . 26349 1 417 417 PRO . 26349 1 418 418 ASN . 26349 1 419 419 THR . 26349 1 420 420 LEU . 26349 1 421 421 LYS . 26349 1 422 422 MET . 26349 1 423 423 GLY . 26349 1 424 424 ILE . 26349 1 425 425 MET . 26349 1 426 426 ASP . 26349 1 427 427 GLU . 26349 1 428 428 GLU . 26349 1 429 429 ARG . 26349 1 430 430 ARG . 26349 1 431 431 THR . 26349 1 432 432 SER . 26349 1 433 433 LEU . 26349 1 434 434 ASN . 26349 1 435 435 LEU . 26349 1 436 436 ARG . 26349 1 437 437 SER . 26349 1 438 438 CYS . 26349 1 439 439 ILE . 26349 1 440 440 ALA . 26349 1 441 441 GLN . 26349 1 442 442 ALA . 26349 1 443 443 ARG . 26349 1 444 444 ASN . 26349 1 445 445 ARG . 26349 1 446 446 VAL . 26349 1 447 447 ALA . 26349 1 448 448 PHE . 26349 1 449 449 ILE . 26349 1 450 450 ASN . 26349 1 451 451 THR . 26349 1 452 452 GLY . 26349 1 453 453 PHE . 26349 1 454 454 LEU . 26349 1 455 455 ASP . 26349 1 456 456 ARG . 26349 1 457 457 THR . 26349 1 458 458 GLY . 26349 1 459 459 ASP . 26349 1 460 460 GLU . 26349 1 461 461 MET . 26349 1 462 462 HIS . 26349 1 463 463 SER . 26349 1 464 464 VAL . 26349 1 465 465 MET . 26349 1 466 466 GLU . 26349 1 467 467 ALA . 26349 1 468 468 GLY . 26349 1 469 469 PRO . 26349 1 470 470 MET . 26349 1 471 471 LEU . 26349 1 472 472 ARG . 26349 1 473 473 LYS . 26349 1 474 474 ASN . 26349 1 475 475 GLN . 26349 1 476 476 MET . 26349 1 477 477 LYS . 26349 1 478 478 SER . 26349 1 479 479 THR . 26349 1 480 480 PRO . 26349 1 481 481 TRP . 26349 1 482 482 ILE . 26349 1 483 483 LYS . 26349 1 484 484 ALA . 26349 1 485 485 TYR . 26349 1 486 486 GLU . 26349 1 487 487 ARG . 26349 1 488 488 ASN . 26349 1 489 489 ASN . 26349 1 490 490 VAL . 26349 1 491 491 LEU . 26349 1 492 492 SER . 26349 1 493 493 GLY . 26349 1 494 494 LEU . 26349 1 495 495 PHE . 26349 1 496 496 CYS . 26349 1 497 497 GLY . 26349 1 498 498 LEU . 26349 1 499 499 ARG . 26349 1 500 500 GLY . 26349 1 501 501 LYS . 26349 1 502 502 ALA . 26349 1 503 503 GLN . 26349 1 504 504 ILE . 26349 1 505 505 GLY . 26349 1 506 506 LYS . 26349 1 507 507 GLY . 26349 1 508 508 MET . 26349 1 509 509 TRP . 26349 1 510 510 ALA . 26349 1 511 511 MET . 26349 1 512 512 PRO . 26349 1 513 513 ASP . 26349 1 514 514 LEU . 26349 1 515 515 MET . 26349 1 516 516 ALA . 26349 1 517 517 ASP . 26349 1 518 518 MET . 26349 1 519 519 TYR . 26349 1 520 520 SER . 26349 1 521 521 GLN . 26349 1 522 522 LYS . 26349 1 523 523 GLY . 26349 1 524 524 ASP . 26349 1 525 525 GLN . 26349 1 526 526 LEU . 26349 1 527 527 ARG . 26349 1 528 528 ALA . 26349 1 529 529 GLY . 26349 1 530 530 ALA . 26349 1 531 531 ASN . 26349 1 532 532 THR . 26349 1 533 533 ALA . 26349 1 534 534 TRP . 26349 1 535 535 VAL . 26349 1 536 536 PRO . 26349 1 537 537 SER . 26349 1 538 538 PRO . 26349 1 539 539 THR . 26349 1 540 540 ALA . 26349 1 541 541 ALA . 26349 1 542 542 THR . 26349 1 543 543 LEU . 26349 1 544 544 HIS . 26349 1 545 545 ALA . 26349 1 546 546 LEU . 26349 1 547 547 HIS . 26349 1 548 548 TYR . 26349 1 549 549 HIS . 26349 1 550 550 GLN . 26349 1 551 551 THR . 26349 1 552 552 ASN . 26349 1 553 553 VAL . 26349 1 554 554 GLN . 26349 1 555 555 SER . 26349 1 556 556 VAL . 26349 1 557 557 GLN . 26349 1 558 558 ALA . 26349 1 559 559 ASN . 26349 1 560 560 ILE . 26349 1 561 561 ALA . 26349 1 562 562 GLN . 26349 1 563 563 THR . 26349 1 564 564 GLU . 26349 1 565 565 PHE . 26349 1 566 566 ASN . 26349 1 567 567 ALA . 26349 1 568 568 GLU . 26349 1 569 569 PHE . 26349 1 570 570 GLU . 26349 1 571 571 PRO . 26349 1 572 572 LEU . 26349 1 573 573 LEU . 26349 1 574 574 ASP . 26349 1 575 575 ASP . 26349 1 576 576 LEU . 26349 1 577 577 LEU . 26349 1 578 578 THR . 26349 1 579 579 ILE . 26349 1 580 580 PRO . 26349 1 581 581 VAL . 26349 1 582 582 ALA . 26349 1 583 583 GLU . 26349 1 584 584 ASN . 26349 1 585 585 ALA . 26349 1 586 586 ASN . 26349 1 587 587 TRP . 26349 1 588 588 SER . 26349 1 589 589 ALA . 26349 1 590 590 GLN . 26349 1 591 591 GLU . 26349 1 592 592 ILE . 26349 1 593 593 GLN . 26349 1 594 594 GLN . 26349 1 595 595 GLU . 26349 1 596 596 LEU . 26349 1 597 597 ASP . 26349 1 598 598 ASN . 26349 1 599 599 ASN . 26349 1 600 600 VAL . 26349 1 601 601 GLN . 26349 1 602 602 GLY . 26349 1 603 603 ILE . 26349 1 604 604 LEU . 26349 1 605 605 GLY . 26349 1 606 606 TYR . 26349 1 607 607 VAL . 26349 1 608 608 VAL . 26349 1 609 609 ARG . 26349 1 610 610 TRP . 26349 1 611 611 VAL . 26349 1 612 612 GLU . 26349 1 613 613 GLN . 26349 1 614 614 GLY . 26349 1 615 615 ILE . 26349 1 616 616 GLY . 26349 1 617 617 CYS . 26349 1 618 618 SER . 26349 1 619 619 LYS . 26349 1 620 620 VAL . 26349 1 621 621 PRO . 26349 1 622 622 ASP . 26349 1 623 623 ILE . 26349 1 624 624 HIS . 26349 1 625 625 ASN . 26349 1 626 626 VAL . 26349 1 627 627 ALA . 26349 1 628 628 LEU . 26349 1 629 629 MET . 26349 1 630 630 GLU . 26349 1 631 631 ASP . 26349 1 632 632 ARG . 26349 1 633 633 ALA . 26349 1 634 634 THR . 26349 1 635 635 LEU . 26349 1 636 636 ARG . 26349 1 637 637 ILE . 26349 1 638 638 SER . 26349 1 639 639 SER . 26349 1 640 640 GLN . 26349 1 641 641 HIS . 26349 1 642 642 ILE . 26349 1 643 643 ALA . 26349 1 644 644 ASN . 26349 1 645 645 TRP . 26349 1 646 646 LEU . 26349 1 647 647 ARG . 26349 1 648 648 HIS . 26349 1 649 649 GLY . 26349 1 650 650 ILE . 26349 1 651 651 LEU . 26349 1 652 652 THR . 26349 1 653 653 LYS . 26349 1 654 654 GLU . 26349 1 655 655 GLN . 26349 1 656 656 VAL . 26349 1 657 657 GLN . 26349 1 658 658 ALA . 26349 1 659 659 SER . 26349 1 660 660 LEU . 26349 1 661 661 GLU . 26349 1 662 662 ASN . 26349 1 663 663 MET . 26349 1 664 664 ALA . 26349 1 665 665 LYS . 26349 1 666 666 VAL . 26349 1 667 667 VAL . 26349 1 668 668 ASP . 26349 1 669 669 GLN . 26349 1 670 670 GLN . 26349 1 671 671 ASN . 26349 1 672 672 ALA . 26349 1 673 673 GLY . 26349 1 674 674 ASP . 26349 1 675 675 PRO . 26349 1 676 676 ALA . 26349 1 677 677 TYR . 26349 1 678 678 ARG . 26349 1 679 679 PRO . 26349 1 680 680 MET . 26349 1 681 681 ALA . 26349 1 682 682 GLY . 26349 1 683 683 ASN . 26349 1 684 684 PHE . 26349 1 685 685 ALA . 26349 1 686 686 ASN . 26349 1 687 687 SER . 26349 1 688 688 CYS . 26349 1 689 689 ALA . 26349 1 690 690 PHE . 26349 1 691 691 LYS . 26349 1 692 692 ALA . 26349 1 693 693 ALA . 26349 1 694 694 SER . 26349 1 695 695 ASP . 26349 1 696 696 LEU . 26349 1 697 697 ILE . 26349 1 698 698 PHE . 26349 1 699 699 LEU . 26349 1 700 700 GLY . 26349 1 701 701 VAL . 26349 1 702 702 LYS . 26349 1 703 703 GLN . 26349 1 704 704 PRO . 26349 1 705 705 ASN . 26349 1 706 706 GLY . 26349 1 707 707 TYR . 26349 1 708 708 THR . 26349 1 709 709 GLU . 26349 1 710 710 PRO . 26349 1 711 711 LEU . 26349 1 712 712 LEU . 26349 1 713 713 HIS . 26349 1 714 714 ALA . 26349 1 715 715 TRP . 26349 1 716 716 ARG . 26349 1 717 717 LEU . 26349 1 718 718 ARG . 26349 1 719 719 GLU . 26349 1 720 720 LYS . 26349 1 721 721 GLU . 26349 1 722 722 SER . 26349 1 723 723 HIS . 26349 1 724 724 LEU . 26349 1 725 725 GLU . 26349 1 726 726 HIS . 26349 1 727 727 HIS . 26349 1 728 728 HIS . 26349 1 729 729 HIS . 26349 1 730 730 HIS . 26349 1 731 731 HIS . 26349 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 26349 1 . ALA 2 2 26349 1 . GLN 3 3 26349 1 . THR 4 4 26349 1 . ILE 5 5 26349 1 . THR 6 6 26349 1 . GLN 7 7 26349 1 . SER 8 8 26349 1 . ARG 9 9 26349 1 . LEU 10 10 26349 1 . ARG 11 11 26349 1 . ILE 12 12 26349 1 . ASP 13 13 26349 1 . ALA 14 14 26349 1 . ASN 15 15 26349 1 . PHE 16 16 26349 1 . LYS 17 17 26349 1 . ARG 18 18 26349 1 . PHE 19 19 26349 1 . VAL 20 20 26349 1 . ASP 21 21 26349 1 . GLU 22 22 26349 1 . GLU 23 23 26349 1 . VAL 24 24 26349 1 . LEU 25 25 26349 1 . PRO 26 26 26349 1 . GLY 27 27 26349 1 . THR 28 28 26349 1 . GLY 29 29 26349 1 . LEU 30 30 26349 1 . ASP 31 31 26349 1 . ALA 32 32 26349 1 . ALA 33 33 26349 1 . ALA 34 34 26349 1 . PHE 35 35 26349 1 . TRP 36 36 26349 1 . ARG 37 37 26349 1 . ASN 38 38 26349 1 . PHE 39 39 26349 1 . ASP 40 40 26349 1 . GLU 41 41 26349 1 . ILE 42 42 26349 1 . VAL 43 43 26349 1 . HIS 44 44 26349 1 . ASP 45 45 26349 1 . LEU 46 46 26349 1 . ALA 47 47 26349 1 . PRO 48 48 26349 1 . GLU 49 49 26349 1 . ASN 50 50 26349 1 . ARG 51 51 26349 1 . GLN 52 52 26349 1 . LEU 53 53 26349 1 . LEU 54 54 26349 1 . ALA 55 55 26349 1 . GLU 56 56 26349 1 . ARG 57 57 26349 1 . ASP 58 58 26349 1 . ARG 59 59 26349 1 . ILE 60 60 26349 1 . GLN 61 61 26349 1 . ALA 62 62 26349 1 . ALA 63 63 26349 1 . LEU 64 64 26349 1 . ASP 65 65 26349 1 . GLU 66 66 26349 1 . TRP 67 67 26349 1 . HIS 68 68 26349 1 . ARG 69 69 26349 1 . SER 70 70 26349 1 . ASN 71 71 26349 1 . PRO 72 72 26349 1 . GLY 73 73 26349 1 . PRO 74 74 26349 1 . VAL 75 75 26349 1 . LYS 76 76 26349 1 . ASP 77 77 26349 1 . LYS 78 78 26349 1 . ALA 79 79 26349 1 . ALA 80 80 26349 1 . TYR 81 81 26349 1 . LYS 82 82 26349 1 . SER 83 83 26349 1 . PHE 84 84 26349 1 . LEU 85 85 26349 1 . ARG 86 86 26349 1 . GLU 87 87 26349 1 . LEU 88 88 26349 1 . GLY 89 89 26349 1 . TYR 90 90 26349 1 . LEU 91 91 26349 1 . VAL 92 92 26349 1 . PRO 93 93 26349 1 . GLN 94 94 26349 1 . PRO 95 95 26349 1 . GLU 96 96 26349 1 . ARG 97 97 26349 1 . VAL 98 98 26349 1 . THR 99 99 26349 1 . VAL 100 100 26349 1 . GLU 101 101 26349 1 . THR 102 102 26349 1 . THR 103 103 26349 1 . GLY 104 104 26349 1 . ILE 105 105 26349 1 . ASP 106 106 26349 1 . SER 107 107 26349 1 . GLU 108 108 26349 1 . ILE 109 109 26349 1 . THR 110 110 26349 1 . SER 111 111 26349 1 . GLN 112 112 26349 1 . ALA 113 113 26349 1 . GLY 114 114 26349 1 . PRO 115 115 26349 1 . GLN 116 116 26349 1 . LEU 117 117 26349 1 . VAL 118 118 26349 1 . VAL 119 119 26349 1 . PRO 120 120 26349 1 . ALA 121 121 26349 1 . MET 122 122 26349 1 . ASN 123 123 26349 1 . ALA 124 124 26349 1 . ARG 125 125 26349 1 . TYR 126 126 26349 1 . ALA 127 127 26349 1 . LEU 128 128 26349 1 . ASN 129 129 26349 1 . ALA 130 130 26349 1 . ALA 131 131 26349 1 . ASN 132 132 26349 1 . ALA 133 133 26349 1 . ARG 134 134 26349 1 . TRP 135 135 26349 1 . GLY 136 136 26349 1 . SER 137 137 26349 1 . LEU 138 138 26349 1 . TYR 139 139 26349 1 . ASP 140 140 26349 1 . ALA 141 141 26349 1 . LEU 142 142 26349 1 . TYR 143 143 26349 1 . GLY 144 144 26349 1 . SER 145 145 26349 1 . ASP 146 146 26349 1 . ILE 147 147 26349 1 . ILE 148 148 26349 1 . PRO 149 149 26349 1 . GLN 150 150 26349 1 . GLU 151 151 26349 1 . GLY 152 152 26349 1 . ALA 153 153 26349 1 . MET 154 154 26349 1 . VAL 155 155 26349 1 . SER 156 156 26349 1 . GLY 157 157 26349 1 . TYR 158 158 26349 1 . ASP 159 159 26349 1 . PRO 160 160 26349 1 . GLN 161 161 26349 1 . ARG 162 162 26349 1 . GLY 163 163 26349 1 . GLU 164 164 26349 1 . GLN 165 165 26349 1 . VAL 166 166 26349 1 . ILE 167 167 26349 1 . ALA 168 168 26349 1 . TRP 169 169 26349 1 . VAL 170 170 26349 1 . ARG 171 171 26349 1 . ARG 172 172 26349 1 . PHE 173 173 26349 1 . LEU 174 174 26349 1 . ASP 175 175 26349 1 . GLU 176 176 26349 1 . SER 177 177 26349 1 . LEU 178 178 26349 1 . PRO 179 179 26349 1 . LEU 180 180 26349 1 . GLU 181 181 26349 1 . ASN 182 182 26349 1 . GLY 183 183 26349 1 . SER 184 184 26349 1 . TYR 185 185 26349 1 . GLN 186 186 26349 1 . ASP 187 187 26349 1 . VAL 188 188 26349 1 . VAL 189 189 26349 1 . ALA 190 190 26349 1 . PHE 191 191 26349 1 . LYS 192 192 26349 1 . VAL 193 193 26349 1 . VAL 194 194 26349 1 . ASP 195 195 26349 1 . LYS 196 196 26349 1 . GLN 197 197 26349 1 . LEU 198 198 26349 1 . ARG 199 199 26349 1 . ILE 200 200 26349 1 . GLN 201 201 26349 1 . LEU 202 202 26349 1 . LYS 203 203 26349 1 . ASN 204 204 26349 1 . GLY 205 205 26349 1 . LYS 206 206 26349 1 . GLU 207 207 26349 1 . THR 208 208 26349 1 . THR 209 209 26349 1 . LEU 210 210 26349 1 . ARG 211 211 26349 1 . THR 212 212 26349 1 . PRO 213 213 26349 1 . ALA 214 214 26349 1 . GLN 215 215 26349 1 . PHE 216 216 26349 1 . VAL 217 217 26349 1 . GLY 218 218 26349 1 . TYR 219 219 26349 1 . ARG 220 220 26349 1 . GLY 221 221 26349 1 . ASP 222 222 26349 1 . ALA 223 223 26349 1 . ALA 224 224 26349 1 . ALA 225 225 26349 1 . PRO 226 226 26349 1 . THR 227 227 26349 1 . CYS 228 228 26349 1 . ILE 229 229 26349 1 . LEU 230 230 26349 1 . LEU 231 231 26349 1 . LYS 232 232 26349 1 . ASN 233 233 26349 1 . ASN 234 234 26349 1 . GLY 235 235 26349 1 . LEU 236 236 26349 1 . HIS 237 237 26349 1 . ILE 238 238 26349 1 . GLU 239 239 26349 1 . LEU 240 240 26349 1 . GLN 241 241 26349 1 . ILE 242 242 26349 1 . ASP 243 243 26349 1 . ALA 244 244 26349 1 . ASN 245 245 26349 1 . GLY 246 246 26349 1 . ARG 247 247 26349 1 . ILE 248 248 26349 1 . GLY 249 249 26349 1 . LYS 250 250 26349 1 . ASP 251 251 26349 1 . ASP 252 252 26349 1 . PRO 253 253 26349 1 . ALA 254 254 26349 1 . HIS 255 255 26349 1 . ILE 256 256 26349 1 . ASN 257 257 26349 1 . ASP 258 258 26349 1 . VAL 259 259 26349 1 . ILE 260 260 26349 1 . VAL 261 261 26349 1 . GLU 262 262 26349 1 . ALA 263 263 26349 1 . ALA 264 264 26349 1 . ILE 265 265 26349 1 . SER 266 266 26349 1 . THR 267 267 26349 1 . ILE 268 268 26349 1 . LEU 269 269 26349 1 . ASP 270 270 26349 1 . CYS 271 271 26349 1 . GLU 272 272 26349 1 . ASP 273 273 26349 1 . SER 274 274 26349 1 . VAL 275 275 26349 1 . ALA 276 276 26349 1 . ALA 277 277 26349 1 . VAL 278 278 26349 1 . ASP 279 279 26349 1 . ALA 280 280 26349 1 . GLU 281 281 26349 1 . ASP 282 282 26349 1 . LYS 283 283 26349 1 . ILE 284 284 26349 1 . LEU 285 285 26349 1 . LEU 286 286 26349 1 . TYR 287 287 26349 1 . ARG 288 288 26349 1 . ASN 289 289 26349 1 . LEU 290 290 26349 1 . LEU 291 291 26349 1 . GLY 292 292 26349 1 . LEU 293 293 26349 1 . MET 294 294 26349 1 . GLN 295 295 26349 1 . GLY 296 296 26349 1 . THR 297 297 26349 1 . LEU 298 298 26349 1 . GLN 299 299 26349 1 . GLU 300 300 26349 1 . LYS 301 301 26349 1 . MET 302 302 26349 1 . GLU 303 303 26349 1 . LYS 304 304 26349 1 . ASN 305 305 26349 1 . GLY 306 306 26349 1 . ARG 307 307 26349 1 . GLN 308 308 26349 1 . ILE 309 309 26349 1 . VAL 310 310 26349 1 . ARG 311 311 26349 1 . LYS 312 312 26349 1 . LEU 313 313 26349 1 . ASN 314 314 26349 1 . ASP 315 315 26349 1 . ASP 316 316 26349 1 . ARG 317 317 26349 1 . HIS 318 318 26349 1 . TYR 319 319 26349 1 . THR 320 320 26349 1 . ALA 321 321 26349 1 . ALA 322 322 26349 1 . ASP 323 323 26349 1 . GLY 324 324 26349 1 . SER 325 325 26349 1 . GLU 326 326 26349 1 . ILE 327 327 26349 1 . SER 328 328 26349 1 . LEU 329 329 26349 1 . HIS 330 330 26349 1 . GLY 331 331 26349 1 . ARG 332 332 26349 1 . SER 333 333 26349 1 . LEU 334 334 26349 1 . LEU 335 335 26349 1 . PHE 336 336 26349 1 . ILE 337 337 26349 1 . ARG 338 338 26349 1 . ASN 339 339 26349 1 . VAL 340 340 26349 1 . GLY 341 341 26349 1 . HIS 342 342 26349 1 . LEU 343 343 26349 1 . MET 344 344 26349 1 . THR 345 345 26349 1 . ILE 346 346 26349 1 . PRO 347 347 26349 1 . VAL 348 348 26349 1 . ILE 349 349 26349 1 . TRP 350 350 26349 1 . ASP 351 351 26349 1 . SER 352 352 26349 1 . GLU 353 353 26349 1 . GLY 354 354 26349 1 . ASN 355 355 26349 1 . GLU 356 356 26349 1 . ILE 357 357 26349 1 . PRO 358 358 26349 1 . GLU 359 359 26349 1 . GLY 360 360 26349 1 . ILE 361 361 26349 1 . LEU 362 362 26349 1 . ASP 363 363 26349 1 . GLY 364 364 26349 1 . VAL 365 365 26349 1 . MET 366 366 26349 1 . THR 367 367 26349 1 . GLY 368 368 26349 1 . ALA 369 369 26349 1 . ILE 370 370 26349 1 . ALA 371 371 26349 1 . LEU 372 372 26349 1 . TYR 373 373 26349 1 . ASP 374 374 26349 1 . LEU 375 375 26349 1 . LYS 376 376 26349 1 . VAL 377 377 26349 1 . GLN 378 378 26349 1 . LYS 379 379 26349 1 . ASN 380 380 26349 1 . SER 381 381 26349 1 . ARG 382 382 26349 1 . THR 383 383 26349 1 . GLY 384 384 26349 1 . SER 385 385 26349 1 . VAL 386 386 26349 1 . TYR 387 387 26349 1 . ILE 388 388 26349 1 . VAL 389 389 26349 1 . LYS 390 390 26349 1 . PRO 391 391 26349 1 . LYS 392 392 26349 1 . MET 393 393 26349 1 . HIS 394 394 26349 1 . GLY 395 395 26349 1 . PRO 396 396 26349 1 . GLN 397 397 26349 1 . GLU 398 398 26349 1 . VAL 399 399 26349 1 . ALA 400 400 26349 1 . PHE 401 401 26349 1 . ALA 402 402 26349 1 . ASN 403 403 26349 1 . LYS 404 404 26349 1 . LEU 405 405 26349 1 . PHE 406 406 26349 1 . THR 407 407 26349 1 . ARG 408 408 26349 1 . ILE 409 409 26349 1 . GLU 410 410 26349 1 . THR 411 411 26349 1 . MET 412 412 26349 1 . LEU 413 413 26349 1 . GLY 414 414 26349 1 . MET 415 415 26349 1 . ALA 416 416 26349 1 . PRO 417 417 26349 1 . ASN 418 418 26349 1 . THR 419 419 26349 1 . LEU 420 420 26349 1 . LYS 421 421 26349 1 . MET 422 422 26349 1 . GLY 423 423 26349 1 . ILE 424 424 26349 1 . MET 425 425 26349 1 . ASP 426 426 26349 1 . GLU 427 427 26349 1 . GLU 428 428 26349 1 . ARG 429 429 26349 1 . ARG 430 430 26349 1 . THR 431 431 26349 1 . SER 432 432 26349 1 . LEU 433 433 26349 1 . ASN 434 434 26349 1 . LEU 435 435 26349 1 . ARG 436 436 26349 1 . SER 437 437 26349 1 . CYS 438 438 26349 1 . ILE 439 439 26349 1 . ALA 440 440 26349 1 . GLN 441 441 26349 1 . ALA 442 442 26349 1 . ARG 443 443 26349 1 . ASN 444 444 26349 1 . ARG 445 445 26349 1 . VAL 446 446 26349 1 . ALA 447 447 26349 1 . PHE 448 448 26349 1 . ILE 449 449 26349 1 . ASN 450 450 26349 1 . THR 451 451 26349 1 . GLY 452 452 26349 1 . PHE 453 453 26349 1 . LEU 454 454 26349 1 . ASP 455 455 26349 1 . ARG 456 456 26349 1 . THR 457 457 26349 1 . GLY 458 458 26349 1 . ASP 459 459 26349 1 . GLU 460 460 26349 1 . MET 461 461 26349 1 . HIS 462 462 26349 1 . SER 463 463 26349 1 . VAL 464 464 26349 1 . MET 465 465 26349 1 . GLU 466 466 26349 1 . ALA 467 467 26349 1 . GLY 468 468 26349 1 . PRO 469 469 26349 1 . MET 470 470 26349 1 . LEU 471 471 26349 1 . ARG 472 472 26349 1 . LYS 473 473 26349 1 . ASN 474 474 26349 1 . GLN 475 475 26349 1 . MET 476 476 26349 1 . LYS 477 477 26349 1 . SER 478 478 26349 1 . THR 479 479 26349 1 . PRO 480 480 26349 1 . TRP 481 481 26349 1 . ILE 482 482 26349 1 . LYS 483 483 26349 1 . ALA 484 484 26349 1 . TYR 485 485 26349 1 . GLU 486 486 26349 1 . ARG 487 487 26349 1 . ASN 488 488 26349 1 . ASN 489 489 26349 1 . VAL 490 490 26349 1 . LEU 491 491 26349 1 . SER 492 492 26349 1 . GLY 493 493 26349 1 . LEU 494 494 26349 1 . PHE 495 495 26349 1 . CYS 496 496 26349 1 . GLY 497 497 26349 1 . LEU 498 498 26349 1 . ARG 499 499 26349 1 . GLY 500 500 26349 1 . LYS 501 501 26349 1 . ALA 502 502 26349 1 . GLN 503 503 26349 1 . ILE 504 504 26349 1 . GLY 505 505 26349 1 . LYS 506 506 26349 1 . GLY 507 507 26349 1 . MET 508 508 26349 1 . TRP 509 509 26349 1 . ALA 510 510 26349 1 . MET 511 511 26349 1 . PRO 512 512 26349 1 . ASP 513 513 26349 1 . LEU 514 514 26349 1 . MET 515 515 26349 1 . ALA 516 516 26349 1 . ASP 517 517 26349 1 . MET 518 518 26349 1 . TYR 519 519 26349 1 . SER 520 520 26349 1 . GLN 521 521 26349 1 . LYS 522 522 26349 1 . GLY 523 523 26349 1 . ASP 524 524 26349 1 . GLN 525 525 26349 1 . LEU 526 526 26349 1 . ARG 527 527 26349 1 . ALA 528 528 26349 1 . GLY 529 529 26349 1 . ALA 530 530 26349 1 . ASN 531 531 26349 1 . THR 532 532 26349 1 . ALA 533 533 26349 1 . TRP 534 534 26349 1 . VAL 535 535 26349 1 . PRO 536 536 26349 1 . SER 537 537 26349 1 . PRO 538 538 26349 1 . THR 539 539 26349 1 . ALA 540 540 26349 1 . ALA 541 541 26349 1 . THR 542 542 26349 1 . LEU 543 543 26349 1 . HIS 544 544 26349 1 . ALA 545 545 26349 1 . LEU 546 546 26349 1 . HIS 547 547 26349 1 . TYR 548 548 26349 1 . HIS 549 549 26349 1 . GLN 550 550 26349 1 . THR 551 551 26349 1 . ASN 552 552 26349 1 . VAL 553 553 26349 1 . GLN 554 554 26349 1 . SER 555 555 26349 1 . VAL 556 556 26349 1 . GLN 557 557 26349 1 . ALA 558 558 26349 1 . ASN 559 559 26349 1 . ILE 560 560 26349 1 . ALA 561 561 26349 1 . GLN 562 562 26349 1 . THR 563 563 26349 1 . GLU 564 564 26349 1 . PHE 565 565 26349 1 . ASN 566 566 26349 1 . ALA 567 567 26349 1 . GLU 568 568 26349 1 . PHE 569 569 26349 1 . GLU 570 570 26349 1 . PRO 571 571 26349 1 . LEU 572 572 26349 1 . LEU 573 573 26349 1 . ASP 574 574 26349 1 . ASP 575 575 26349 1 . LEU 576 576 26349 1 . LEU 577 577 26349 1 . THR 578 578 26349 1 . ILE 579 579 26349 1 . PRO 580 580 26349 1 . VAL 581 581 26349 1 . ALA 582 582 26349 1 . GLU 583 583 26349 1 . ASN 584 584 26349 1 . ALA 585 585 26349 1 . ASN 586 586 26349 1 . TRP 587 587 26349 1 . SER 588 588 26349 1 . ALA 589 589 26349 1 . GLN 590 590 26349 1 . GLU 591 591 26349 1 . ILE 592 592 26349 1 . GLN 593 593 26349 1 . GLN 594 594 26349 1 . GLU 595 595 26349 1 . LEU 596 596 26349 1 . ASP 597 597 26349 1 . ASN 598 598 26349 1 . ASN 599 599 26349 1 . VAL 600 600 26349 1 . GLN 601 601 26349 1 . GLY 602 602 26349 1 . ILE 603 603 26349 1 . LEU 604 604 26349 1 . GLY 605 605 26349 1 . TYR 606 606 26349 1 . VAL 607 607 26349 1 . VAL 608 608 26349 1 . ARG 609 609 26349 1 . TRP 610 610 26349 1 . VAL 611 611 26349 1 . GLU 612 612 26349 1 . GLN 613 613 26349 1 . GLY 614 614 26349 1 . ILE 615 615 26349 1 . GLY 616 616 26349 1 . CYS 617 617 26349 1 . SER 618 618 26349 1 . LYS 619 619 26349 1 . VAL 620 620 26349 1 . PRO 621 621 26349 1 . ASP 622 622 26349 1 . ILE 623 623 26349 1 . HIS 624 624 26349 1 . ASN 625 625 26349 1 . VAL 626 626 26349 1 . ALA 627 627 26349 1 . LEU 628 628 26349 1 . MET 629 629 26349 1 . GLU 630 630 26349 1 . ASP 631 631 26349 1 . ARG 632 632 26349 1 . ALA 633 633 26349 1 . THR 634 634 26349 1 . LEU 635 635 26349 1 . ARG 636 636 26349 1 . ILE 637 637 26349 1 . SER 638 638 26349 1 . SER 639 639 26349 1 . GLN 640 640 26349 1 . HIS 641 641 26349 1 . ILE 642 642 26349 1 . ALA 643 643 26349 1 . ASN 644 644 26349 1 . TRP 645 645 26349 1 . LEU 646 646 26349 1 . ARG 647 647 26349 1 . HIS 648 648 26349 1 . GLY 649 649 26349 1 . ILE 650 650 26349 1 . LEU 651 651 26349 1 . THR 652 652 26349 1 . LYS 653 653 26349 1 . GLU 654 654 26349 1 . GLN 655 655 26349 1 . VAL 656 656 26349 1 . GLN 657 657 26349 1 . ALA 658 658 26349 1 . SER 659 659 26349 1 . LEU 660 660 26349 1 . GLU 661 661 26349 1 . ASN 662 662 26349 1 . MET 663 663 26349 1 . ALA 664 664 26349 1 . LYS 665 665 26349 1 . VAL 666 666 26349 1 . VAL 667 667 26349 1 . ASP 668 668 26349 1 . GLN 669 669 26349 1 . GLN 670 670 26349 1 . ASN 671 671 26349 1 . ALA 672 672 26349 1 . GLY 673 673 26349 1 . ASP 674 674 26349 1 . PRO 675 675 26349 1 . ALA 676 676 26349 1 . TYR 677 677 26349 1 . ARG 678 678 26349 1 . PRO 679 679 26349 1 . MET 680 680 26349 1 . ALA 681 681 26349 1 . GLY 682 682 26349 1 . ASN 683 683 26349 1 . PHE 684 684 26349 1 . ALA 685 685 26349 1 . ASN 686 686 26349 1 . SER 687 687 26349 1 . CYS 688 688 26349 1 . ALA 689 689 26349 1 . PHE 690 690 26349 1 . LYS 691 691 26349 1 . ALA 692 692 26349 1 . ALA 693 693 26349 1 . SER 694 694 26349 1 . ASP 695 695 26349 1 . LEU 696 696 26349 1 . ILE 697 697 26349 1 . PHE 698 698 26349 1 . LEU 699 699 26349 1 . GLY 700 700 26349 1 . VAL 701 701 26349 1 . LYS 702 702 26349 1 . GLN 703 703 26349 1 . PRO 704 704 26349 1 . ASN 705 705 26349 1 . GLY 706 706 26349 1 . TYR 707 707 26349 1 . THR 708 708 26349 1 . GLU 709 709 26349 1 . PRO 710 710 26349 1 . LEU 711 711 26349 1 . LEU 712 712 26349 1 . HIS 713 713 26349 1 . ALA 714 714 26349 1 . TRP 715 715 26349 1 . ARG 716 716 26349 1 . LEU 717 717 26349 1 . ARG 718 718 26349 1 . GLU 719 719 26349 1 . LYS 720 720 26349 1 . GLU 721 721 26349 1 . SER 722 722 26349 1 . HIS 723 723 26349 1 . LEU 724 724 26349 1 . GLU 725 725 26349 1 . HIS 726 726 26349 1 . HIS 727 727 26349 1 . HIS 728 728 26349 1 . HIS 729 729 26349 1 . HIS 730 730 26349 1 . HIS 731 731 26349 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 26349 _Entity.ID 2 _Entity.BMRB_code MG _Entity.Name 'Magesium ion' _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 no _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not available' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MG $chem_comp_MG 26349 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 26349 _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 . 83333 organism . 'Escherichia coli K-12' . . . Bacteria . Escherichia coli K12 . . . . . . . . . . . . 26349 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 26349 _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' 'E. coli' . 562 Escherichia coli . . . plasmid . . pET28b . . . 26349 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_MG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MG _Chem_comp.Entry_ID 26349 _Chem_comp.ID MG _Chem_comp.Provenance PDB _Chem_comp.Name 'MAGNESIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code MG _Chem_comp.PDB_code MG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code MG _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/Mg/q+2 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Mg _Chem_comp.Formula_weight 24.305 _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 PDBJ _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 InChI=1S/Mg/q+2 InChI InChI 1.03 26349 MG JLVVSXFLKOJNIY-UHFFFAOYSA-N InChIKey InChI 1.03 26349 MG [Mg++] SMILES CACTVS 3.341 26349 MG [Mg++] SMILES_CANONICAL CACTVS 3.341 26349 MG [Mg+2] SMILES ACDLabs 10.04 26349 MG [Mg+2] SMILES 'OpenEye OEToolkits' 1.5.0 26349 MG [Mg+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 26349 MG 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 magnesium 'SYSTEMATIC NAME' ACDLabs 10.04 26349 MG 'magnesium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 26349 MG 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 MG MG MG MG . MG . . N 2 . . . 0 N N . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 26349 MG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26349 _Sample.ID 1 _Sample.Name '[RO-SAIL_13CHd,b3 Phe; U-2H; 15N]-labeled MSG' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 'Malate Synthase G' '[RO-SAIL_13CHd,b3 Phe; U-2H; 15N]' 1 $assembly_1 1 $entity_1 . protein 0.3 . . mM . . . . 26349 1 2 'sodium azide' 'natural abundance' . . . . . cytocide 1 . . mM . . . . 26349 1 3 DL-1,4-DTT 'natural abundance' . . . . . 'reducing agent' 5 . . mM . . . . 26349 1 4 'magnesium chloride' 'natural abundance' . . . . . salt 20 . . mM . . . . 26349 1 5 'sodium phosphate' 'natural abundance' . . . . . buffer 20 . . mM . . . . 26349 1 6 DSS 'natural abundance' . . . . . 'internal reference' 0.01 . . '% w/v' . . . . 26349 1 7 D2O [U-2H] . . . . . solvent 5 . . '% v/v' . . . . 26349 1 8 H2O 'natural abundance' . . . . . solvent 95 . . % . . . . 26349 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 26349 _Sample.ID 2 _Sample.Name '[RO-SAIL_13CHd,b2 Phe; U-2H; 15N]-labeled MSG' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 'Malate Synthase G' '[RO-SAIL_13CHd,b2 Phe; U-2H; 15N]' 1 $assembly_1 1 $entity_1 . protein 0.3 . . mM . . . . 26349 2 2 'sodium azide' 'natural abundance' . . . . . cytocide 1 . . mM . . . . 26349 2 3 DL-1,4-DTT 'natural abundance' . . . . . 'reducing agent' 5 . . mM . . . . 26349 2 4 'magnesium chloride' 'natural abundance' . . . . . salt 20 . . mM . . . . 26349 2 5 'sodium phosphate' 'natural abundance' . . . . . buffer 20 . . mM . . . . 26349 2 6 DSS 'natural abundance' . . . . . 'internal reference' 0.01 . . '% w/v' . . . . 26349 2 7 D2O [U-2H] . . . . . solvent 5 . . '% v/v' . . . . 26349 2 8 H2O 'natural abundance' . . . . . solvent 95 . . % . . . . 26349 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 26349 _Sample.ID 3 _Sample.Name '[RO-SAIL_13CHb3 Phe; U-2H; 15N]-labeled MSG' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 'Malate Synthase G' '[RO-SAIL_13CHb3 Phe; U-2H; 15N]' 1 $assembly_1 1 $entity_1 . protein 0.3 . . mM . . . . 26349 3 2 'sodium azide' 'natural abundance' . . . . . cytocide 1 . . mM . . . . 26349 3 3 DL-1,4-DTT 'natural abundance' . . . . . 'reducing agent' 5 . . mM . . . . 26349 3 4 'magnesium chloride' 'natural abundance' . . . . . salt 20 . . mM . . . . 26349 3 5 'sodium phosphate' 'natural abundance' . . . . . buffer 20 . . mM . . . . 26349 3 6 DSS 'natural abundance' . . . . . 'internal reference' 0.01 . . '% w/v' . . . . 26349 3 7 D2O [U-2H] . . . . . solvent 5 . . '% v/v' . . . . 26349 3 8 H2O 'natural abundance' . . . . . solvent 95 . . % . . . . 26349 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 26349 _Sample.ID 4 _Sample.Name '[RO-SAIL_13CHb2 Phe; U-2H; 15N]-labeled MSG' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 'Malate Synthase G' '[RO-SAIL_13CHb2 Phe; U-2H; 15N]' 1 $assembly_1 1 $entity_1 . protein 0.3 . . mM . . . . 26349 4 2 'sodium azide' 'natural abundance' . . . . . cytocide 1 . . mM . . . . 26349 4 3 DL-1,4-DTT 'natural abundance' . . . . . 'reducing agent' 5 . . mM . . . . 26349 4 4 'magnesium chloride' 'natural abundance' . . . . . salt 20 . . mM . . . . 26349 4 5 'sodium phosphate' 'natural abundance' . . . . . buffer 20 . . mM . . . . 26349 4 6 DSS 'natural abundance' . . . . . 'internal reference' 0.01 . . '% w/v' . . . . 26349 4 7 D2O [U-2H] . . . . . solvent 5 . . '% v/v' . . . . 26349 4 8 H2O 'natural abundance' . . . . . solvent 95 . . % . . . . 26349 4 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 26349 _Sample.ID 5 _Sample.Name '[RO-SAIL_13CHz,d,b2 Phe; U-2H; 15N]-labeled MSG' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 'Malate Synthase G' '[RO-SAIL_13CHz,d,b2 Phe; U-2H; 15N]' 1 $assembly_1 1 $entity_1 . protein 0.3 . . mM . . . . 26349 5 2 'sodium azide' 'natural abundance' . . . . . cytocide 1 . . mM . . . . 26349 5 3 DL-1,4-DTT 'natural abundance' . . . . . 'reducing agent' 5 . . mM . . . . 26349 5 4 'magnesium chloride' 'natural abundance' . . . . . salt 20 . . mM . . . . 26349 5 5 'sodium phosphate' 'natural abundance' . . . . . buffer 20 . . mM . . . . 26349 5 6 DSS 'natural abundance' . . . . . 'internal reference' 0.01 . . '% w/v' . . . . 26349 5 7 D2O [U-2H] . . . . . solvent 5 . . '% v/v' . . . . 26349 5 8 H2O 'natural abundance' . . . . . solvent 95 . . % . . . . 26349 5 stop_ save_ save_sample_7 _Sample.Sf_category sample _Sample.Sf_framecode sample_7 _Sample.Entry_ID 26349 _Sample.ID 6 _Sample.Name '[RO-SAIL_Hz,d,b2 Phe; U-2H; 15N]-labeled MSG' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '99% 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 'Malate Synthase G' '[RO-SAIL_Hz,d,b2 Phe; U-2H; 15N]' 1 $assembly_1 1 $entity_1 . protein 0.3 . . mM . . . . 26349 6 2 'sodium azide' 'natural abundance' . . . . . cytocide 1 . . mM . . . . 26349 6 3 DL-1,4-DTT 'natural abundance' . . . . . 'reducing agent' 5 . . mM . . . . 26349 6 4 'magnesium chloride' 'natural abundance' . . . . . salt 20 . . mM . . . . 26349 6 5 'sodium phosphate' 'natural abundance' . . . . . buffer 20 . . mM . . . . 26349 6 6 DSS 'natural abundance' . . . . . 'internal reference' 0.01 . . '% w/v' . . . . 26349 6 7 D2O [U-2H] . . . . . solvent 99 . . '% v/v' . . . . 26349 6 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 26349 _Sample_condition_list.ID 1 _Sample_condition_list.Name SAIL-Phe_MSG _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.02 . M 26349 1 pH 7.1 . pH 26349 1 pressure 1 . atm 26349 1 temperature 310 . K 26349 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 26349 _Software.ID 1 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version 1.47 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 26349 1 'peak picking' . 26349 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 26349 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.6.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 26349 2 processing . 26349 2 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 26349 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance III 950' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 26349 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Avance III 900' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 26349 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name 'Avance III HD 800' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 26349 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-13C TROSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 26349 1 2 '2D 1H-13C TROSY' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 26349 1 3 '2D 1H-13C TROSY' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 26349 1 4 '2D 1H-13C TROSY' no no no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 26349 1 5 '3D 1H-13C NOESY aliphatic' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 26349 1 6 '3D 1H-13C NOESY aliphatic' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 26349 1 7 '3D 1H-13C NOESY aromatic' no no no . . . . . . . . . . 5 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 26349 1 8 '1D 1H' no no no . . . . . . . . . . 6 $sample_7 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 26349 1 9 '2D 1H-1H NOESY' no no no . . . . . . . . . . 6 $sample_7 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 26349 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 26349 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Side chain 13Cb,13Cd,13Cz,1Hb2, 1Hb3, 1Hd#, 1Hz assignments of Phenylalanine residues in Malate Synthase G from E.coli' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 26349 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.0 . . . . . 26349 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 26349 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Side chain 13Cb,13Cd,13Cz,1Hb2, 1Hb3, 1Hd#, 1Hz assignments of Phenylalanine residues in Malate Synthase G from E.coli' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.03 _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-13C TROSY' 1 $sample_1 isotropic 26349 1 2 '2D 1H-13C TROSY' 2 $sample_2 isotropic 26349 1 3 '2D 1H-13C TROSY' 3 $sample_3 isotropic 26349 1 4 '2D 1H-13C TROSY' 4 $sample_4 isotropic 26349 1 5 '3D 1H-13C NOESY aliphatic' 1 $sample_1 isotropic 26349 1 6 '3D 1H-13C NOESY aliphatic' 2 $sample_2 isotropic 26349 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 26349 1 2 $software_2 . . 26349 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 16 16 PHE HB2 H 1 3.140 0.010 . 1 . . . . . 16 PHE HB2 . 26349 1 2 . 1 . 1 16 16 PHE HB3 H 1 3.407 0.010 . 1 . . . . . 16 PHE HB3 . 26349 1 3 . 1 . 1 16 16 PHE HD1 H 1 7.268 0.010 . 1 . . . . . 16 PHE HD1 . 26349 1 4 . 1 . 1 16 16 PHE HD2 H 1 7.268 0.010 . 1 . . . . . 16 PHE HD2 . 26349 1 5 . 1 . 1 16 16 PHE HZ H 1 7.717 0.010 . 1 . . . . . 16 PHE HZ . 26349 1 6 . 1 . 1 16 16 PHE CB C 13 40.184 0.030 . 1 . . . . . 16 PHE CB . 26349 1 7 . 1 . 1 16 16 PHE CD1 C 13 132.240 0.030 . 1 . . . . . 16 PHE CD1 . 26349 1 8 . 1 . 1 16 16 PHE CD2 C 13 132.240 0.030 . 1 . . . . . 16 PHE CD2 . 26349 1 9 . 1 . 1 16 16 PHE CZ C 13 130.627 0.030 . 1 . . . . . 16 PHE CZ . 26349 1 10 . 1 . 1 19 19 PHE HB2 H 1 3.264 0.010 . 1 . . . . . 19 PHE HB2 . 26349 1 11 . 1 . 1 19 19 PHE HB3 H 1 3.113 0.010 . 1 . . . . . 19 PHE HB3 . 26349 1 12 . 1 . 1 19 19 PHE HD1 H 1 7.226 0.010 . 3 . . . . . 19 PHE HD1 . 26349 1 13 . 1 . 1 19 19 PHE HD2 H 1 7.013 0.010 . 3 . . . . . 19 PHE HD2 . 26349 1 14 . 1 . 1 19 19 PHE HZ H 1 6.669 0.010 . 1 . . . . . 19 PHE HZ . 26349 1 15 . 1 . 1 19 19 PHE CB C 13 38.392 0.030 . 1 . . . . . 19 PHE CB . 26349 1 16 . 1 . 1 19 19 PHE CD1 C 13 132.289 0.030 . 3 . . . . . 19 PHE CD1 . 26349 1 17 . 1 . 1 19 19 PHE CD2 C 13 132.868 0.030 . 3 . . . . . 19 PHE CD2 . 26349 1 18 . 1 . 1 19 19 PHE CZ C 13 129.181 0.030 . 1 . . . . . 19 PHE CZ . 26349 1 19 . 1 . 1 35 35 PHE HB2 H 1 2.702 0.010 . 1 . . . . . 35 PHE HB2 . 26349 1 20 . 1 . 1 35 35 PHE HB3 H 1 3.026 0.010 . 1 . . . . . 35 PHE HB3 . 26349 1 21 . 1 . 1 35 35 PHE HD1 H 1 6.018 0.010 . 1 . . . . . 35 PHE HD1 . 26349 1 22 . 1 . 1 35 35 PHE HD2 H 1 6.018 0.010 . 1 . . . . . 35 PHE HD2 . 26349 1 23 . 1 . 1 35 35 PHE HZ H 1 6.405 0.010 . 1 . . . . . 35 PHE HZ . 26349 1 24 . 1 . 1 35 35 PHE CB C 13 38.763 0.030 . 1 . . . . . 35 PHE CB . 26349 1 25 . 1 . 1 35 35 PHE CD1 C 13 132.172 0.030 . 1 . . . . . 35 PHE CD1 . 26349 1 26 . 1 . 1 35 35 PHE CD2 C 13 132.172 0.030 . 1 . . . . . 35 PHE CD2 . 26349 1 27 . 1 . 1 35 35 PHE CZ C 13 128.144 0.030 . 1 . . . . . 35 PHE CZ . 26349 1 28 . 1 . 1 39 39 PHE HB2 H 1 2.646 0.010 . 1 . . . . . 39 PHE HB2 . 26349 1 29 . 1 . 1 39 39 PHE HB3 H 1 3.403 0.010 . 1 . . . . . 39 PHE HB3 . 26349 1 30 . 1 . 1 39 39 PHE HD1 H 1 7.144 0.010 . 1 . . . . . 39 PHE HD1 . 26349 1 31 . 1 . 1 39 39 PHE HD2 H 1 7.144 0.010 . 1 . . . . . 39 PHE HD2 . 26349 1 32 . 1 . 1 39 39 PHE HZ H 1 7.064 0.010 . 1 . . . . . 39 PHE HZ . 26349 1 33 . 1 . 1 39 39 PHE CB C 13 37.931 0.030 . 1 . . . . . 39 PHE CB . 26349 1 34 . 1 . 1 39 39 PHE CD1 C 13 131.083 0.030 . 1 . . . . . 39 PHE CD1 . 26349 1 35 . 1 . 1 39 39 PHE CD2 C 13 131.083 0.030 . 1 . . . . . 39 PHE CD2 . 26349 1 36 . 1 . 1 39 39 PHE CZ C 13 128.073 0.030 . 1 . . . . . 39 PHE CZ . 26349 1 37 . 1 . 1 84 84 PHE HB2 H 1 3.343 0.010 . 1 . . . . . 84 PHE HB2 . 26349 1 38 . 1 . 1 84 84 PHE HB3 H 1 2.846 0.010 . 1 . . . . . 84 PHE HB3 . 26349 1 39 . 1 . 1 84 84 PHE HD1 H 1 6.786 0.010 . 1 . . . . . 84 PHE HD1 . 26349 1 40 . 1 . 1 84 84 PHE HD2 H 1 6.786 0.010 . 1 . . . . . 84 PHE HD2 . 26349 1 41 . 1 . 1 84 84 PHE HZ H 1 7.083 0.010 . 1 . . . . . 84 PHE HZ . 26349 1 42 . 1 . 1 84 84 PHE CB C 13 38.096 0.030 . 1 . . . . . 84 PHE CB . 26349 1 43 . 1 . 1 84 84 PHE CD1 C 13 132.612 0.030 . 1 . . . . . 84 PHE CD1 . 26349 1 44 . 1 . 1 84 84 PHE CD2 C 13 132.612 0.030 . 1 . . . . . 84 PHE CD2 . 26349 1 45 . 1 . 1 84 84 PHE CZ C 13 129.609 0.030 . 1 . . . . . 84 PHE CZ . 26349 1 46 . 1 . 1 173 173 PHE HB2 H 1 2.980 0.010 . 1 . . . . . 173 PHE HB2 . 26349 1 47 . 1 . 1 173 173 PHE HB3 H 1 3.151 0.010 . 1 . . . . . 173 PHE HB3 . 26349 1 48 . 1 . 1 173 173 PHE HD1 H 1 7.071 0.010 . 1 . . . . . 173 PHE HD1 . 26349 1 49 . 1 . 1 173 173 PHE HD2 H 1 7.071 0.010 . 1 . . . . . 173 PHE HD2 . 26349 1 50 . 1 . 1 173 173 PHE HZ H 1 6.697 0.010 . 1 . . . . . 173 PHE HZ . 26349 1 51 . 1 . 1 173 173 PHE CB C 13 38.454 0.030 . 1 . . . . . 173 PHE CB . 26349 1 52 . 1 . 1 173 173 PHE CD1 C 13 131.956 0.030 . 1 . . . . . 173 PHE CD1 . 26349 1 53 . 1 . 1 173 173 PHE CD2 C 13 131.956 0.030 . 1 . . . . . 173 PHE CD2 . 26349 1 54 . 1 . 1 173 173 PHE CZ C 13 129.734 0.030 . 1 . . . . . 173 PHE CZ . 26349 1 55 . 1 . 1 191 191 PHE HB2 H 1 2.707 0.010 . 1 . . . . . 191 PHE HB2 . 26349 1 56 . 1 . 1 191 191 PHE HB3 H 1 2.769 0.010 . 1 . . . . . 191 PHE HB3 . 26349 1 57 . 1 . 1 191 191 PHE HD1 H 1 7.230 0.010 . 1 . . . . . 191 PHE HD1 . 26349 1 58 . 1 . 1 191 191 PHE HD2 H 1 7.230 0.010 . 1 . . . . . 191 PHE HD2 . 26349 1 59 . 1 . 1 191 191 PHE HZ H 1 7.046 0.010 . 1 . . . . . 191 PHE HZ . 26349 1 60 . 1 . 1 191 191 PHE CB C 13 43.329 0.030 . 1 . . . . . 191 PHE CB . 26349 1 61 . 1 . 1 191 191 PHE CD1 C 13 133.007 0.030 . 1 . . . . . 191 PHE CD1 . 26349 1 62 . 1 . 1 191 191 PHE CD2 C 13 133.007 0.030 . 1 . . . . . 191 PHE CD2 . 26349 1 63 . 1 . 1 191 191 PHE CZ C 13 129.096 0.030 . 1 . . . . . 191 PHE CZ . 26349 1 64 . 1 . 1 216 216 PHE HB2 H 1 3.111 0.010 . 1 . . . . . 216 PHE HB2 . 26349 1 65 . 1 . 1 216 216 PHE HB3 H 1 3.348 0.010 . 1 . . . . . 216 PHE HB3 . 26349 1 66 . 1 . 1 216 216 PHE HD1 H 1 7.356 0.010 . 1 . . . . . 216 PHE HD1 . 26349 1 67 . 1 . 1 216 216 PHE HD2 H 1 7.356 0.010 . 1 . . . . . 216 PHE HD2 . 26349 1 68 . 1 . 1 216 216 PHE HZ H 1 7.056 0.010 . 1 . . . . . 216 PHE HZ . 26349 1 69 . 1 . 1 216 216 PHE CB C 13 39.097 0.030 . 1 . . . . . 216 PHE CB . 26349 1 70 . 1 . 1 216 216 PHE CD1 C 13 132.529 0.030 . 1 . . . . . 216 PHE CD1 . 26349 1 71 . 1 . 1 216 216 PHE CD2 C 13 132.529 0.030 . 1 . . . . . 216 PHE CD2 . 26349 1 72 . 1 . 1 216 216 PHE CZ C 13 128.879 0.030 . 1 . . . . . 216 PHE CZ . 26349 1 73 . 1 . 1 336 336 PHE HB2 H 1 3.001 0.010 . 1 . . . . . 336 PHE HB2 . 26349 1 74 . 1 . 1 336 336 PHE HB3 H 1 2.731 0.010 . 1 . . . . . 336 PHE HB3 . 26349 1 75 . 1 . 1 336 336 PHE HD1 H 1 6.611 0.010 . 1 . . . . . 336 PHE HD1 . 26349 1 76 . 1 . 1 336 336 PHE HD2 H 1 6.611 0.010 . 1 . . . . . 336 PHE HD2 . 26349 1 77 . 1 . 1 336 336 PHE HZ H 1 6.567 0.010 . 1 . . . . . 336 PHE HZ . 26349 1 78 . 1 . 1 336 336 PHE CB C 13 41.687 0.030 . 1 . . . . . 336 PHE CB . 26349 1 79 . 1 . 1 336 336 PHE CD1 C 13 129.299 0.030 . 1 . . . . . 336 PHE CD1 . 26349 1 80 . 1 . 1 336 336 PHE CD2 C 13 129.299 0.030 . 1 . . . . . 336 PHE CD2 . 26349 1 81 . 1 . 1 336 336 PHE CZ C 13 128.976 0.030 . 1 . . . . . 336 PHE CZ . 26349 1 82 . 1 . 1 401 401 PHE HB2 H 1 3.281 0.010 . 1 . . . . . 401 PHE HB2 . 26349 1 83 . 1 . 1 401 401 PHE HB3 H 1 2.800 0.010 . 1 . . . . . 401 PHE HB3 . 26349 1 84 . 1 . 1 401 401 PHE HD1 H 1 6.699 0.010 . 3 . . . . . 401 PHE HD1 . 26349 1 85 . 1 . 1 401 401 PHE HD2 H 1 6.691 0.010 . 3 . . . . . 401 PHE HD2 . 26349 1 86 . 1 . 1 401 401 PHE HZ H 1 6.980 0.010 . 1 . . . . . 401 PHE HZ . 26349 1 87 . 1 . 1 401 401 PHE CB C 13 39.096 0.030 . 1 . . . . . 401 PHE CB . 26349 1 88 . 1 . 1 401 401 PHE CD1 C 13 131.561 0.030 . 3 . . . . . 401 PHE CD1 . 26349 1 89 . 1 . 1 401 401 PHE CD2 C 13 129.753 0.030 . 3 . . . . . 401 PHE CD2 . 26349 1 90 . 1 . 1 401 401 PHE CZ C 13 128.999 0.030 . 1 . . . . . 401 PHE CZ . 26349 1 91 . 1 . 1 406 406 PHE HB2 H 1 3.242 0.010 . 1 . . . . . 406 PHE HB2 . 26349 1 92 . 1 . 1 406 406 PHE HB3 H 1 2.961 0.010 . 1 . . . . . 406 PHE HB3 . 26349 1 93 . 1 . 1 406 406 PHE HD1 H 1 7.098 0.010 . 1 . . . . . 406 PHE HD1 . 26349 1 94 . 1 . 1 406 406 PHE HD2 H 1 7.098 0.010 . 1 . . . . . 406 PHE HD2 . 26349 1 95 . 1 . 1 406 406 PHE HZ H 1 6.948 0.010 . 1 . . . . . 406 PHE HZ . 26349 1 96 . 1 . 1 406 406 PHE CB C 13 35.570 0.030 . 1 . . . . . 406 PHE CB . 26349 1 97 . 1 . 1 406 406 PHE CD1 C 13 130.838 0.030 . 1 . . . . . 406 PHE CD1 . 26349 1 98 . 1 . 1 406 406 PHE CD2 C 13 130.838 0.030 . 1 . . . . . 406 PHE CD2 . 26349 1 99 . 1 . 1 406 406 PHE CZ C 13 128.961 0.030 . 1 . . . . . 406 PHE CZ . 26349 1 100 . 1 . 1 448 448 PHE HB2 H 1 3.545 0.010 . 1 . . . . . 448 PHE HB2 . 26349 1 101 . 1 . 1 448 448 PHE HB3 H 1 2.559 0.010 . 1 . . . . . 448 PHE HB3 . 26349 1 102 . 1 . 1 448 448 PHE HD1 H 1 7.450 0.010 . 1 . . . . . 448 PHE HD1 . 26349 1 103 . 1 . 1 448 448 PHE HD2 H 1 7.450 0.010 . 1 . . . . . 448 PHE HD2 . 26349 1 104 . 1 . 1 448 448 PHE HZ H 1 7.136 0.010 . 1 . . . . . 448 PHE HZ . 26349 1 105 . 1 . 1 448 448 PHE CB C 13 41.206 0.030 . 1 . . . . . 448 PHE CB . 26349 1 106 . 1 . 1 448 448 PHE CD1 C 13 131.889 0.030 . 1 . . . . . 448 PHE CD1 . 26349 1 107 . 1 . 1 448 448 PHE CD2 C 13 131.889 0.030 . 1 . . . . . 448 PHE CD2 . 26349 1 108 . 1 . 1 448 448 PHE CZ C 13 129.240 0.030 . 1 . . . . . 448 PHE CZ . 26349 1 109 . 1 . 1 453 453 PHE HB2 H 1 3.413 0.010 . 1 . . . . . 453 PHE HB2 . 26349 1 110 . 1 . 1 453 453 PHE HB3 H 1 2.931 0.010 . 1 . . . . . 453 PHE HB3 . 26349 1 111 . 1 . 1 453 453 PHE HD1 H 1 7.168 0.010 . 1 . . . . . 453 PHE HD1 . 26349 1 112 . 1 . 1 453 453 PHE HD2 H 1 7.168 0.010 . 1 . . . . . 453 PHE HD2 . 26349 1 113 . 1 . 1 453 453 PHE HZ H 1 7.184 0.010 . 1 . . . . . 453 PHE HZ . 26349 1 114 . 1 . 1 453 453 PHE CB C 13 41.990 0.030 . 1 . . . . . 453 PHE CB . 26349 1 115 . 1 . 1 453 453 PHE CD1 C 13 132.046 0.030 . 1 . . . . . 453 PHE CD1 . 26349 1 116 . 1 . 1 453 453 PHE CD2 C 13 132.046 0.030 . 1 . . . . . 453 PHE CD2 . 26349 1 117 . 1 . 1 453 453 PHE CZ C 13 129.377 0.030 . 1 . . . . . 453 PHE CZ . 26349 1 118 . 1 . 1 495 495 PHE HB2 H 1 3.597 0.010 . 1 . . . . . 495 PHE HB2 . 26349 1 119 . 1 . 1 495 495 PHE HB3 H 1 3.514 0.010 . 1 . . . . . 495 PHE HB3 . 26349 1 120 . 1 . 1 495 495 PHE HD1 H 1 7.529 0.010 . 1 . . . . . 495 PHE HD1 . 26349 1 121 . 1 . 1 495 495 PHE HD2 H 1 7.529 0.010 . 1 . . . . . 495 PHE HD2 . 26349 1 122 . 1 . 1 495 495 PHE HZ H 1 7.402 0.010 . 1 . . . . . 495 PHE HZ . 26349 1 123 . 1 . 1 495 495 PHE CB C 13 40.391 0.030 . 1 . . . . . 495 PHE CB . 26349 1 124 . 1 . 1 495 495 PHE CD1 C 13 133.188 0.030 . 1 . . . . . 495 PHE CD1 . 26349 1 125 . 1 . 1 495 495 PHE CD2 C 13 133.188 0.030 . 1 . . . . . 495 PHE CD2 . 26349 1 126 . 1 . 1 495 495 PHE CZ C 13 131.595 0.030 . 1 . . . . . 495 PHE CZ . 26349 1 127 . 1 . 1 565 565 PHE HB2 H 1 3.172 0.010 . 1 . . . . . 565 PHE HB2 . 26349 1 128 . 1 . 1 565 565 PHE HB3 H 1 2.776 0.010 . 1 . . . . . 565 PHE HB3 . 26349 1 129 . 1 . 1 565 565 PHE HD1 H 1 7.270 0.010 . 1 . . . . . 565 PHE HD1 . 26349 1 130 . 1 . 1 565 565 PHE HD2 H 1 7.270 0.010 . 1 . . . . . 565 PHE HD2 . 26349 1 131 . 1 . 1 565 565 PHE HZ H 1 7.324 0.010 . 1 . . . . . 565 PHE HZ . 26349 1 132 . 1 . 1 565 565 PHE CB C 13 37.898 0.030 . 1 . . . . . 565 PHE CB . 26349 1 133 . 1 . 1 565 565 PHE CD1 C 13 133.115 0.030 . 1 . . . . . 565 PHE CD1 . 26349 1 134 . 1 . 1 565 565 PHE CD2 C 13 133.115 0.030 . 1 . . . . . 565 PHE CD2 . 26349 1 135 . 1 . 1 565 565 PHE CZ C 13 129.808 0.030 . 1 . . . . . 565 PHE CZ . 26349 1 136 . 1 . 1 569 569 PHE HB2 H 1 2.958 0.010 . 1 . . . . . 569 PHE HB2 . 26349 1 137 . 1 . 1 569 569 PHE HB3 H 1 3.218 0.010 . 1 . . . . . 569 PHE HB3 . 26349 1 138 . 1 . 1 569 569 PHE HD1 H 1 7.474 0.010 . 1 . . . . . 569 PHE HD1 . 26349 1 139 . 1 . 1 569 569 PHE HD2 H 1 7.474 0.010 . 1 . . . . . 569 PHE HD2 . 26349 1 140 . 1 . 1 569 569 PHE HZ H 1 6.929 0.010 . 1 . . . . . 569 PHE HZ . 26349 1 141 . 1 . 1 569 569 PHE CB C 13 38.222 0.030 . 1 . . . . . 569 PHE CB . 26349 1 142 . 1 . 1 569 569 PHE CD1 C 13 132.196 0.030 . 1 . . . . . 569 PHE CD1 . 26349 1 143 . 1 . 1 569 569 PHE CD2 C 13 132.196 0.030 . 1 . . . . . 569 PHE CD2 . 26349 1 144 . 1 . 1 569 569 PHE CZ C 13 128.096 0.030 . 1 . . . . . 569 PHE CZ . 26349 1 145 . 1 . 1 684 684 PHE HB2 H 1 2.613 0.010 . 1 . . . . . 684 PHE HB2 . 26349 1 146 . 1 . 1 684 684 PHE HB3 H 1 2.799 0.010 . 1 . . . . . 684 PHE HB3 . 26349 1 147 . 1 . 1 684 684 PHE HD1 H 1 6.291 0.010 . 1 . . . . . 684 PHE HD1 . 26349 1 148 . 1 . 1 684 684 PHE HD2 H 1 6.291 0.010 . 1 . . . . . 684 PHE HD2 . 26349 1 149 . 1 . 1 684 684 PHE HZ H 1 7.354 0.010 . 1 . . . . . 684 PHE HZ . 26349 1 150 . 1 . 1 684 684 PHE CB C 13 38.033 0.030 . 1 . . . . . 684 PHE CB . 26349 1 151 . 1 . 1 684 684 PHE CD1 C 13 131.908 0.030 . 1 . . . . . 684 PHE CD1 . 26349 1 152 . 1 . 1 684 684 PHE CD2 C 13 131.908 0.030 . 1 . . . . . 684 PHE CD2 . 26349 1 153 . 1 . 1 684 684 PHE CZ C 13 128.803 0.030 . 1 . . . . . 684 PHE CZ . 26349 1 154 . 1 . 1 690 690 PHE HB2 H 1 3.035 0.010 . 1 . . . . . 690 PHE HB2 . 26349 1 155 . 1 . 1 690 690 PHE HB3 H 1 3.091 0.010 . 1 . . . . . 690 PHE HB3 . 26349 1 156 . 1 . 1 690 690 PHE HD1 H 1 7.234 0.010 . 1 . . . . . 690 PHE HD1 . 26349 1 157 . 1 . 1 690 690 PHE HD2 H 1 7.234 0.010 . 1 . . . . . 690 PHE HD2 . 26349 1 158 . 1 . 1 690 690 PHE HZ H 1 6.719 0.010 . 1 . . . . . 690 PHE HZ . 26349 1 159 . 1 . 1 690 690 PHE CB C 13 39.587 0.030 . 1 . . . . . 690 PHE CB . 26349 1 160 . 1 . 1 690 690 PHE CD1 C 13 131.720 0.030 . 1 . . . . . 690 PHE CD1 . 26349 1 161 . 1 . 1 690 690 PHE CD2 C 13 131.720 0.030 . 1 . . . . . 690 PHE CD2 . 26349 1 162 . 1 . 1 690 690 PHE CZ C 13 130.379 0.030 . 1 . . . . . 690 PHE CZ . 26349 1 163 . 1 . 1 698 698 PHE HB2 H 1 3.041 0.010 . 1 . . . . . 698 PHE HB2 . 26349 1 164 . 1 . 1 698 698 PHE HB3 H 1 3.246 0.010 . 1 . . . . . 698 PHE HB3 . 26349 1 165 . 1 . 1 698 698 PHE HD1 H 1 7.496 0.010 . 1 . . . . . 698 PHE HD1 . 26349 1 166 . 1 . 1 698 698 PHE HD2 H 1 7.496 0.010 . 1 . . . . . 698 PHE HD2 . 26349 1 167 . 1 . 1 698 698 PHE HZ H 1 7.164 0.010 . 1 . . . . . 698 PHE HZ . 26349 1 168 . 1 . 1 698 698 PHE CB C 13 37.452 0.030 . 1 . . . . . 698 PHE CB . 26349 1 169 . 1 . 1 698 698 PHE CD1 C 13 132.385 0.030 . 1 . . . . . 698 PHE CD1 . 26349 1 170 . 1 . 1 698 698 PHE CD2 C 13 132.385 0.030 . 1 . . . . . 698 PHE CD2 . 26349 1 171 . 1 . 1 698 698 PHE CZ C 13 129.293 0.030 . 1 . . . . . 698 PHE CZ . 26349 1 stop_ save_