data_2651 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 2651 _Entry.Title ; Site-Directed Mutagenesis and 1H NMR Spectroscopy of an Interdomain Segment in the Pyruvate Dehydrogenase Multienzyme Complex of Escherichia coli ; _Entry.Type macromolecule _Entry.Version_type update _Entry.Submission_date 1995-07-31 _Entry.Accession_date 1996-03-25 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination BMRB _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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.Entry_ID 1 Frieda Texter . L. . 2651 2 Sheena Radford . E. . 2651 3 Ernest Laue . D. . 2651 4 Richard Perham . N. . 2651 5 John Miles . S. . 2651 6 John Guest . R. . 2651 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 2651 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 2 2651 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 4 . . 2010-06-17 . revision BMRB 'Complete natural source information' 2651 3 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 2651 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 2651 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 2651 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 2651 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Texter, Frieda L., Radford, Sheena E., Laue, Ernest D., Perham, Richard N., Miles, John S., Guest, John R., "Site-Directed Mutagenesis and 1H NMR Spectroscopy of an Interdomain Segment in the Pyruvate Dehydrogenase Multienzyme Complex of Escherichia coli," Biochemistry 27 (1), 289-296 (1988). ; _Citation.Title ; Site-Directed Mutagenesis and 1H NMR Spectroscopy of an Interdomain Segment in the Pyruvate Dehydrogenase Multienzyme Complex of Escherichia coli ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 27 _Citation.Journal_issue 1 _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 289 _Citation.Page_last 296 _Citation.Year 1988 _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.Entry_ID _Citation_author.Citation_ID 1 Frieda Texter . L. . 2651 1 2 Sheena Radford . E. . 2651 1 3 Ernest Laue . D. . 2651 1 4 Richard Perham . N. . 2651 1 5 John Miles . S. . 2651 1 6 John Guest . R. . 2651 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_lipoate_acetyltransferase _Assembly.Sf_category assembly _Assembly.Sf_framecode system_lipoate_acetyltransferase _Assembly.Entry_ID 2651 _Assembly.ID 1 _Assembly.Name 'lipoate acetyltransferase' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic . _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 'lipoate acetyltransferase' 1 $lipoate_acetyltransferase . . . . . . . . . 2651 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'lipoate acetyltransferase' system 2651 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_lipoate_acetyltransferase _Entity.Sf_category entity _Entity.Sf_framecode lipoate_acetyltransferase _Entity.Entry_ID 2651 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'lipoate acetyltransferase' _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 ; AIEIKVPDIGADEVEITEIL VKVGDKVEAEQSLITVEGDK ASMEVPAPFAGVVKELKVNV GDKVKTGSLIMIFEVEGAAP AAAPAKHEAAAPAPAAKAEA PAAAPAAKAEGKSEFAENDA YVHATPLIRRLAREFGVNLA KVKGTGRKGRILREDVQAYV KEAIKRAEAAPAATGGGIPG MLPWPKVDFSKFGEIEEVEL GRIQKISGANLSRNWVMIPH VTHFDKTDITELEAFRKQQN EEAAKRKLDVKITPVVFIMK AVAAALEQMPRFNSSLSEDG QRLTLKKYINIGVAVDTPNG LVVPVFKDVNKKGIIELSRE LMTISKKARDGKLTAGEMQG GCFTISSGGLGTTHFAPIVN APEVAILGVSKSAMEPVWNG KEFVPRLMLPISLSFDHRVI DGADGARFITIINNTLSDIR RLVM ; _Entity.Polymer_seq_one_letter_code ; AIEIKVPDIGADEVEITEIL VKVGDKVEAEQSLITVEGDK ASMEVPAPFAGVVKELKVNV GDKVKTGSLIMIFEVEGAAP AAAPAKHEAAAPAPAAKAEA PAAAPAAKAEGKSEFAENDA YVHATPLIRRLAREFGVNLA KVKGTGRKGRILREDVQAYV KEAIKRAEAAPAATGGGIPG MLPWPKVDFSKFGEIEEVEL GRIQKISGANLSRNWVMIPH VTHFDKTDITELEAFRKQQN EEAAKRKLDVKITPVVFIMK AVAAALEQMPRFNSSLSEDG QRLTLKKYINIGVAVDTPNG LVVPVFKDVNKKGIIELSRE LMTISKKARDGKLTAGEMQG GCFTISSGGLGTTHFAPIVN APEVAILGVSKSAMEPVWNG KEFVPRLMLPISLSFDHRVI DGADGARFITIINNTLSDIR RLVM ; _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 . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 424 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number 2.3.1.12 _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 2015-11-25 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 no PDB 4N72 . "Catalytic Domain From Dihydrolipoamide Acetyltransferase Of Pyruvate Dehydrogenase From Escherichia Coli" . . . . . 58.73 249 99.60 99.60 1.44e-176 . . . . 2651 1 2 no EMBL CEE08973 . "dihydrolipoyllysine-residue acetyltransferase E2 component of pyruvate dehydrogenase complex [Escherichia coli]" . . . . . 87.97 373 99.20 99.46 0.00e+00 . . . . 2651 1 3 no EMBL CSE31214 . "dihydrolipoamide acetyltransferase [Shigella sonnei]" . . . . . 66.98 284 98.94 99.65 0.00e+00 . . . . 2651 1 4 no EMBL CSE76615 . "dihydrolipoamide acetyltransferase [Shigella sonnei]" . . . . . 90.33 383 99.22 99.48 0.00e+00 . . . . 2651 1 5 no EMBL CSE88811 . "dihydrolipoamide acetyltransferase [Shigella sonnei]" . . . . . 90.33 383 99.22 99.48 0.00e+00 . . . . 2651 1 6 no EMBL CSE95192 . "dihydrolipoamide acetyltransferase [Shigella sonnei]" . . . . . 87.97 373 98.93 99.46 0.00e+00 . . . . 2651 1 7 no GB AIW88354 . "dihydrolipoyllysine-residue acetyltransferase component of pyruvate dehydrogenase complex [Bacillus weihenstephanensis]" . . . . . 90.33 383 98.96 99.48 0.00e+00 . . . . 2651 1 8 no GB EFI22553 . "dihydrolipoamide acetyltransferase [Escherichia coli FVEC1302]" . . . . . 96.70 410 98.54 99.27 0.00e+00 . . . . 2651 1 9 no GB EFW65012 . "Dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase complex [Escherichia coli O157:H7 str. EC1212]" . . . . . 62.74 266 99.25 99.62 0.00e+00 . . . . 2651 1 10 no GB EFZ46147 . "dihydrolipoyllysine-residue acetyltransferase E2 component of pyruvate dehydrogenase complex [Escherichia coli E128010]" . . . . . 99.76 440 97.64 98.82 0.00e+00 . . . . 2651 1 11 no GB EGB41640 . "2-oxoacid dehydrogenase acyltransferase [Escherichia coli H120]" . . . . . 96.93 411 98.54 99.27 0.00e+00 . . . . 2651 1 12 no REF WP_000295776 . "dihydrolipoamide acetyltransferase, partial [Escherichia coli]" . . . . . 99.76 429 97.64 98.82 0.00e+00 . . . . 2651 1 13 no REF WP_000374927 . "hypothetical protein, partial [Escherichia coli]" . . . . . 96.93 411 98.54 99.27 0.00e+00 . . . . 2651 1 14 no REF WP_032206848 . "pyruvate dehydrogenase, partial [Escherichia coli]" . . . . . 100.24 477 98.12 99.06 0.00e+00 . . . . 2651 1 15 no REF WP_032230881 . "pyruvate dehydrogenase, partial [Escherichia coli]" . . . . . 97.17 412 98.54 99.27 0.00e+00 . . . . 2651 1 16 no REF WP_050541395 . "pyruvate dehydrogenase, partial [Escherichia coli]" . . . . . 97.41 433 98.06 99.27 0.00e+00 . . . . 2651 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'interdomain segment' variant 2651 1 'lipoate acetyltransferase' common 2651 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 . ALA . 2651 1 2 . ILE . 2651 1 3 . GLU . 2651 1 4 . ILE . 2651 1 5 . LYS . 2651 1 6 . VAL . 2651 1 7 . PRO . 2651 1 8 . ASP . 2651 1 9 . ILE . 2651 1 10 . GLY . 2651 1 11 . ALA . 2651 1 12 . ASP . 2651 1 13 . GLU . 2651 1 14 . VAL . 2651 1 15 . GLU . 2651 1 16 . ILE . 2651 1 17 . THR . 2651 1 18 . GLU . 2651 1 19 . ILE . 2651 1 20 . LEU . 2651 1 21 . VAL . 2651 1 22 . LYS . 2651 1 23 . VAL . 2651 1 24 . GLY . 2651 1 25 . ASP . 2651 1 26 . LYS . 2651 1 27 . VAL . 2651 1 28 . GLU . 2651 1 29 . ALA . 2651 1 30 . GLU . 2651 1 31 . GLN . 2651 1 32 . SER . 2651 1 33 . LEU . 2651 1 34 . ILE . 2651 1 35 . THR . 2651 1 36 . VAL . 2651 1 37 . GLU . 2651 1 38 . GLY . 2651 1 39 . ASP . 2651 1 40 . LYS . 2651 1 41 . ALA . 2651 1 42 . SER . 2651 1 43 . MET . 2651 1 44 . GLU . 2651 1 45 . VAL . 2651 1 46 . PRO . 2651 1 47 . ALA . 2651 1 48 . PRO . 2651 1 49 . PHE . 2651 1 50 . ALA . 2651 1 51 . GLY . 2651 1 52 . VAL . 2651 1 53 . VAL . 2651 1 54 . LYS . 2651 1 55 . GLU . 2651 1 56 . LEU . 2651 1 57 . LYS . 2651 1 58 . VAL . 2651 1 59 . ASN . 2651 1 60 . VAL . 2651 1 61 . GLY . 2651 1 62 . ASP . 2651 1 63 . LYS . 2651 1 64 . VAL . 2651 1 65 . LYS . 2651 1 66 . THR . 2651 1 67 . GLY . 2651 1 68 . SER . 2651 1 69 . LEU . 2651 1 70 . ILE . 2651 1 71 . MET . 2651 1 72 . ILE . 2651 1 73 . PHE . 2651 1 74 . GLU . 2651 1 75 . VAL . 2651 1 76 . GLU . 2651 1 77 . GLY . 2651 1 78 . ALA . 2651 1 79 . ALA . 2651 1 80 . PRO . 2651 1 81 . ALA . 2651 1 82 . ALA . 2651 1 83 . ALA . 2651 1 84 . PRO . 2651 1 85 . ALA . 2651 1 86 . LYS . 2651 1 87 . HIS . 2651 1 88 . GLU . 2651 1 89 . ALA . 2651 1 90 . ALA . 2651 1 91 . ALA . 2651 1 92 . PRO . 2651 1 93 . ALA . 2651 1 94 . PRO . 2651 1 95 . ALA . 2651 1 96 . ALA . 2651 1 97 . LYS . 2651 1 98 . ALA . 2651 1 99 . GLU . 2651 1 100 . ALA . 2651 1 101 . PRO . 2651 1 102 . ALA . 2651 1 103 . ALA . 2651 1 104 . ALA . 2651 1 105 . PRO . 2651 1 106 . ALA . 2651 1 107 . ALA . 2651 1 108 . LYS . 2651 1 109 . ALA . 2651 1 110 . GLU . 2651 1 111 . GLY . 2651 1 112 . LYS . 2651 1 113 . SER . 2651 1 114 . GLU . 2651 1 115 . PHE . 2651 1 116 . ALA . 2651 1 117 . GLU . 2651 1 118 . ASN . 2651 1 119 . ASP . 2651 1 120 . ALA . 2651 1 121 . TYR . 2651 1 122 . VAL . 2651 1 123 . HIS . 2651 1 124 . ALA . 2651 1 125 . THR . 2651 1 126 . PRO . 2651 1 127 . LEU . 2651 1 128 . ILE . 2651 1 129 . ARG . 2651 1 130 . ARG . 2651 1 131 . LEU . 2651 1 132 . ALA . 2651 1 133 . ARG . 2651 1 134 . GLU . 2651 1 135 . PHE . 2651 1 136 . GLY . 2651 1 137 . VAL . 2651 1 138 . ASN . 2651 1 139 . LEU . 2651 1 140 . ALA . 2651 1 141 . LYS . 2651 1 142 . VAL . 2651 1 143 . LYS . 2651 1 144 . GLY . 2651 1 145 . THR . 2651 1 146 . GLY . 2651 1 147 . ARG . 2651 1 148 . LYS . 2651 1 149 . GLY . 2651 1 150 . ARG . 2651 1 151 . ILE . 2651 1 152 . LEU . 2651 1 153 . ARG . 2651 1 154 . GLU . 2651 1 155 . ASP . 2651 1 156 . VAL . 2651 1 157 . GLN . 2651 1 158 . ALA . 2651 1 159 . TYR . 2651 1 160 . VAL . 2651 1 161 . LYS . 2651 1 162 . GLU . 2651 1 163 . ALA . 2651 1 164 . ILE . 2651 1 165 . LYS . 2651 1 166 . ARG . 2651 1 167 . ALA . 2651 1 168 . GLU . 2651 1 169 . ALA . 2651 1 170 . ALA . 2651 1 171 . PRO . 2651 1 172 . ALA . 2651 1 173 . ALA . 2651 1 174 . THR . 2651 1 175 . GLY . 2651 1 176 . GLY . 2651 1 177 . GLY . 2651 1 178 . ILE . 2651 1 179 . PRO . 2651 1 180 . GLY . 2651 1 181 . MET . 2651 1 182 . LEU . 2651 1 183 . PRO . 2651 1 184 . TRP . 2651 1 185 . PRO . 2651 1 186 . LYS . 2651 1 187 . VAL . 2651 1 188 . ASP . 2651 1 189 . PHE . 2651 1 190 . SER . 2651 1 191 . LYS . 2651 1 192 . PHE . 2651 1 193 . GLY . 2651 1 194 . GLU . 2651 1 195 . ILE . 2651 1 196 . GLU . 2651 1 197 . GLU . 2651 1 198 . VAL . 2651 1 199 . GLU . 2651 1 200 . LEU . 2651 1 201 . GLY . 2651 1 202 . ARG . 2651 1 203 . ILE . 2651 1 204 . GLN . 2651 1 205 . LYS . 2651 1 206 . ILE . 2651 1 207 . SER . 2651 1 208 . GLY . 2651 1 209 . ALA . 2651 1 210 . ASN . 2651 1 211 . LEU . 2651 1 212 . SER . 2651 1 213 . ARG . 2651 1 214 . ASN . 2651 1 215 . TRP . 2651 1 216 . VAL . 2651 1 217 . MET . 2651 1 218 . ILE . 2651 1 219 . PRO . 2651 1 220 . HIS . 2651 1 221 . VAL . 2651 1 222 . THR . 2651 1 223 . HIS . 2651 1 224 . PHE . 2651 1 225 . ASP . 2651 1 226 . LYS . 2651 1 227 . THR . 2651 1 228 . ASP . 2651 1 229 . ILE . 2651 1 230 . THR . 2651 1 231 . GLU . 2651 1 232 . LEU . 2651 1 233 . GLU . 2651 1 234 . ALA . 2651 1 235 . PHE . 2651 1 236 . ARG . 2651 1 237 . LYS . 2651 1 238 . GLN . 2651 1 239 . GLN . 2651 1 240 . ASN . 2651 1 241 . GLU . 2651 1 242 . GLU . 2651 1 243 . ALA . 2651 1 244 . ALA . 2651 1 245 . LYS . 2651 1 246 . ARG . 2651 1 247 . LYS . 2651 1 248 . LEU . 2651 1 249 . ASP . 2651 1 250 . VAL . 2651 1 251 . LYS . 2651 1 252 . ILE . 2651 1 253 . THR . 2651 1 254 . PRO . 2651 1 255 . VAL . 2651 1 256 . VAL . 2651 1 257 . PHE . 2651 1 258 . ILE . 2651 1 259 . MET . 2651 1 260 . LYS . 2651 1 261 . ALA . 2651 1 262 . VAL . 2651 1 263 . ALA . 2651 1 264 . ALA . 2651 1 265 . ALA . 2651 1 266 . LEU . 2651 1 267 . GLU . 2651 1 268 . GLN . 2651 1 269 . MET . 2651 1 270 . PRO . 2651 1 271 . ARG . 2651 1 272 . PHE . 2651 1 273 . ASN . 2651 1 274 . SER . 2651 1 275 . SER . 2651 1 276 . LEU . 2651 1 277 . SER . 2651 1 278 . GLU . 2651 1 279 . ASP . 2651 1 280 . GLY . 2651 1 281 . GLN . 2651 1 282 . ARG . 2651 1 283 . LEU . 2651 1 284 . THR . 2651 1 285 . LEU . 2651 1 286 . LYS . 2651 1 287 . LYS . 2651 1 288 . TYR . 2651 1 289 . ILE . 2651 1 290 . ASN . 2651 1 291 . ILE . 2651 1 292 . GLY . 2651 1 293 . VAL . 2651 1 294 . ALA . 2651 1 295 . VAL . 2651 1 296 . ASP . 2651 1 297 . THR . 2651 1 298 . PRO . 2651 1 299 . ASN . 2651 1 300 . GLY . 2651 1 301 . LEU . 2651 1 302 . VAL . 2651 1 303 . VAL . 2651 1 304 . PRO . 2651 1 305 . VAL . 2651 1 306 . PHE . 2651 1 307 . LYS . 2651 1 308 . ASP . 2651 1 309 . VAL . 2651 1 310 . ASN . 2651 1 311 . LYS . 2651 1 312 . LYS . 2651 1 313 . GLY . 2651 1 314 . ILE . 2651 1 315 . ILE . 2651 1 316 . GLU . 2651 1 317 . LEU . 2651 1 318 . SER . 2651 1 319 . ARG . 2651 1 320 . GLU . 2651 1 321 . LEU . 2651 1 322 . MET . 2651 1 323 . THR . 2651 1 324 . ILE . 2651 1 325 . SER . 2651 1 326 . LYS . 2651 1 327 . LYS . 2651 1 328 . ALA . 2651 1 329 . ARG . 2651 1 330 . ASP . 2651 1 331 . GLY . 2651 1 332 . LYS . 2651 1 333 . LEU . 2651 1 334 . THR . 2651 1 335 . ALA . 2651 1 336 . GLY . 2651 1 337 . GLU . 2651 1 338 . MET . 2651 1 339 . GLN . 2651 1 340 . GLY . 2651 1 341 . GLY . 2651 1 342 . CYS . 2651 1 343 . PHE . 2651 1 344 . THR . 2651 1 345 . ILE . 2651 1 346 . SER . 2651 1 347 . SER . 2651 1 348 . GLY . 2651 1 349 . GLY . 2651 1 350 . LEU . 2651 1 351 . GLY . 2651 1 352 . THR . 2651 1 353 . THR . 2651 1 354 . HIS . 2651 1 355 . PHE . 2651 1 356 . ALA . 2651 1 357 . PRO . 2651 1 358 . ILE . 2651 1 359 . VAL . 2651 1 360 . ASN . 2651 1 361 . ALA . 2651 1 362 . PRO . 2651 1 363 . GLU . 2651 1 364 . VAL . 2651 1 365 . ALA . 2651 1 366 . ILE . 2651 1 367 . LEU . 2651 1 368 . GLY . 2651 1 369 . VAL . 2651 1 370 . SER . 2651 1 371 . LYS . 2651 1 372 . SER . 2651 1 373 . ALA . 2651 1 374 . MET . 2651 1 375 . GLU . 2651 1 376 . PRO . 2651 1 377 . VAL . 2651 1 378 . TRP . 2651 1 379 . ASN . 2651 1 380 . GLY . 2651 1 381 . LYS . 2651 1 382 . GLU . 2651 1 383 . PHE . 2651 1 384 . VAL . 2651 1 385 . PRO . 2651 1 386 . ARG . 2651 1 387 . LEU . 2651 1 388 . MET . 2651 1 389 . LEU . 2651 1 390 . PRO . 2651 1 391 . ILE . 2651 1 392 . SER . 2651 1 393 . LEU . 2651 1 394 . SER . 2651 1 395 . PHE . 2651 1 396 . ASP . 2651 1 397 . HIS . 2651 1 398 . ARG . 2651 1 399 . VAL . 2651 1 400 . ILE . 2651 1 401 . ASP . 2651 1 402 . GLY . 2651 1 403 . ALA . 2651 1 404 . ASP . 2651 1 405 . GLY . 2651 1 406 . ALA . 2651 1 407 . ARG . 2651 1 408 . PHE . 2651 1 409 . ILE . 2651 1 410 . THR . 2651 1 411 . ILE . 2651 1 412 . ILE . 2651 1 413 . ASN . 2651 1 414 . ASN . 2651 1 415 . THR . 2651 1 416 . LEU . 2651 1 417 . SER . 2651 1 418 . ASP . 2651 1 419 . ILE . 2651 1 420 . ARG . 2651 1 421 . ARG . 2651 1 422 . LEU . 2651 1 423 . VAL . 2651 1 424 . MET . 2651 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 2651 1 . ILE 2 2 2651 1 . GLU 3 3 2651 1 . ILE 4 4 2651 1 . LYS 5 5 2651 1 . VAL 6 6 2651 1 . PRO 7 7 2651 1 . ASP 8 8 2651 1 . ILE 9 9 2651 1 . GLY 10 10 2651 1 . ALA 11 11 2651 1 . ASP 12 12 2651 1 . GLU 13 13 2651 1 . VAL 14 14 2651 1 . GLU 15 15 2651 1 . ILE 16 16 2651 1 . THR 17 17 2651 1 . GLU 18 18 2651 1 . ILE 19 19 2651 1 . LEU 20 20 2651 1 . VAL 21 21 2651 1 . LYS 22 22 2651 1 . VAL 23 23 2651 1 . GLY 24 24 2651 1 . ASP 25 25 2651 1 . LYS 26 26 2651 1 . VAL 27 27 2651 1 . GLU 28 28 2651 1 . ALA 29 29 2651 1 . GLU 30 30 2651 1 . GLN 31 31 2651 1 . SER 32 32 2651 1 . LEU 33 33 2651 1 . ILE 34 34 2651 1 . THR 35 35 2651 1 . VAL 36 36 2651 1 . GLU 37 37 2651 1 . GLY 38 38 2651 1 . ASP 39 39 2651 1 . LYS 40 40 2651 1 . ALA 41 41 2651 1 . SER 42 42 2651 1 . MET 43 43 2651 1 . GLU 44 44 2651 1 . VAL 45 45 2651 1 . PRO 46 46 2651 1 . ALA 47 47 2651 1 . PRO 48 48 2651 1 . PHE 49 49 2651 1 . ALA 50 50 2651 1 . GLY 51 51 2651 1 . VAL 52 52 2651 1 . VAL 53 53 2651 1 . LYS 54 54 2651 1 . GLU 55 55 2651 1 . LEU 56 56 2651 1 . LYS 57 57 2651 1 . VAL 58 58 2651 1 . ASN 59 59 2651 1 . VAL 60 60 2651 1 . GLY 61 61 2651 1 . ASP 62 62 2651 1 . LYS 63 63 2651 1 . VAL 64 64 2651 1 . LYS 65 65 2651 1 . THR 66 66 2651 1 . GLY 67 67 2651 1 . SER 68 68 2651 1 . LEU 69 69 2651 1 . ILE 70 70 2651 1 . MET 71 71 2651 1 . ILE 72 72 2651 1 . PHE 73 73 2651 1 . GLU 74 74 2651 1 . VAL 75 75 2651 1 . GLU 76 76 2651 1 . GLY 77 77 2651 1 . ALA 78 78 2651 1 . ALA 79 79 2651 1 . PRO 80 80 2651 1 . ALA 81 81 2651 1 . ALA 82 82 2651 1 . ALA 83 83 2651 1 . PRO 84 84 2651 1 . ALA 85 85 2651 1 . LYS 86 86 2651 1 . HIS 87 87 2651 1 . GLU 88 88 2651 1 . ALA 89 89 2651 1 . ALA 90 90 2651 1 . ALA 91 91 2651 1 . PRO 92 92 2651 1 . ALA 93 93 2651 1 . PRO 94 94 2651 1 . ALA 95 95 2651 1 . ALA 96 96 2651 1 . LYS 97 97 2651 1 . ALA 98 98 2651 1 . GLU 99 99 2651 1 . ALA 100 100 2651 1 . PRO 101 101 2651 1 . ALA 102 102 2651 1 . ALA 103 103 2651 1 . ALA 104 104 2651 1 . PRO 105 105 2651 1 . ALA 106 106 2651 1 . ALA 107 107 2651 1 . LYS 108 108 2651 1 . ALA 109 109 2651 1 . GLU 110 110 2651 1 . GLY 111 111 2651 1 . LYS 112 112 2651 1 . SER 113 113 2651 1 . GLU 114 114 2651 1 . PHE 115 115 2651 1 . ALA 116 116 2651 1 . GLU 117 117 2651 1 . ASN 118 118 2651 1 . ASP 119 119 2651 1 . ALA 120 120 2651 1 . TYR 121 121 2651 1 . VAL 122 122 2651 1 . HIS 123 123 2651 1 . ALA 124 124 2651 1 . THR 125 125 2651 1 . PRO 126 126 2651 1 . LEU 127 127 2651 1 . ILE 128 128 2651 1 . ARG 129 129 2651 1 . ARG 130 130 2651 1 . LEU 131 131 2651 1 . ALA 132 132 2651 1 . ARG 133 133 2651 1 . GLU 134 134 2651 1 . PHE 135 135 2651 1 . GLY 136 136 2651 1 . VAL 137 137 2651 1 . ASN 138 138 2651 1 . LEU 139 139 2651 1 . ALA 140 140 2651 1 . LYS 141 141 2651 1 . VAL 142 142 2651 1 . LYS 143 143 2651 1 . GLY 144 144 2651 1 . THR 145 145 2651 1 . GLY 146 146 2651 1 . ARG 147 147 2651 1 . LYS 148 148 2651 1 . GLY 149 149 2651 1 . ARG 150 150 2651 1 . ILE 151 151 2651 1 . LEU 152 152 2651 1 . ARG 153 153 2651 1 . GLU 154 154 2651 1 . ASP 155 155 2651 1 . VAL 156 156 2651 1 . GLN 157 157 2651 1 . ALA 158 158 2651 1 . TYR 159 159 2651 1 . VAL 160 160 2651 1 . LYS 161 161 2651 1 . GLU 162 162 2651 1 . ALA 163 163 2651 1 . ILE 164 164 2651 1 . LYS 165 165 2651 1 . ARG 166 166 2651 1 . ALA 167 167 2651 1 . GLU 168 168 2651 1 . ALA 169 169 2651 1 . ALA 170 170 2651 1 . PRO 171 171 2651 1 . ALA 172 172 2651 1 . ALA 173 173 2651 1 . THR 174 174 2651 1 . GLY 175 175 2651 1 . GLY 176 176 2651 1 . GLY 177 177 2651 1 . ILE 178 178 2651 1 . PRO 179 179 2651 1 . GLY 180 180 2651 1 . MET 181 181 2651 1 . LEU 182 182 2651 1 . PRO 183 183 2651 1 . TRP 184 184 2651 1 . PRO 185 185 2651 1 . LYS 186 186 2651 1 . VAL 187 187 2651 1 . ASP 188 188 2651 1 . PHE 189 189 2651 1 . SER 190 190 2651 1 . LYS 191 191 2651 1 . PHE 192 192 2651 1 . GLY 193 193 2651 1 . GLU 194 194 2651 1 . ILE 195 195 2651 1 . GLU 196 196 2651 1 . GLU 197 197 2651 1 . VAL 198 198 2651 1 . GLU 199 199 2651 1 . LEU 200 200 2651 1 . GLY 201 201 2651 1 . ARG 202 202 2651 1 . ILE 203 203 2651 1 . GLN 204 204 2651 1 . LYS 205 205 2651 1 . ILE 206 206 2651 1 . SER 207 207 2651 1 . GLY 208 208 2651 1 . ALA 209 209 2651 1 . ASN 210 210 2651 1 . LEU 211 211 2651 1 . SER 212 212 2651 1 . ARG 213 213 2651 1 . ASN 214 214 2651 1 . TRP 215 215 2651 1 . VAL 216 216 2651 1 . MET 217 217 2651 1 . ILE 218 218 2651 1 . PRO 219 219 2651 1 . HIS 220 220 2651 1 . VAL 221 221 2651 1 . THR 222 222 2651 1 . HIS 223 223 2651 1 . PHE 224 224 2651 1 . ASP 225 225 2651 1 . LYS 226 226 2651 1 . THR 227 227 2651 1 . ASP 228 228 2651 1 . ILE 229 229 2651 1 . THR 230 230 2651 1 . GLU 231 231 2651 1 . LEU 232 232 2651 1 . GLU 233 233 2651 1 . ALA 234 234 2651 1 . PHE 235 235 2651 1 . ARG 236 236 2651 1 . LYS 237 237 2651 1 . GLN 238 238 2651 1 . GLN 239 239 2651 1 . ASN 240 240 2651 1 . GLU 241 241 2651 1 . GLU 242 242 2651 1 . ALA 243 243 2651 1 . ALA 244 244 2651 1 . LYS 245 245 2651 1 . ARG 246 246 2651 1 . LYS 247 247 2651 1 . LEU 248 248 2651 1 . ASP 249 249 2651 1 . VAL 250 250 2651 1 . LYS 251 251 2651 1 . ILE 252 252 2651 1 . THR 253 253 2651 1 . PRO 254 254 2651 1 . VAL 255 255 2651 1 . VAL 256 256 2651 1 . PHE 257 257 2651 1 . ILE 258 258 2651 1 . MET 259 259 2651 1 . LYS 260 260 2651 1 . ALA 261 261 2651 1 . VAL 262 262 2651 1 . ALA 263 263 2651 1 . ALA 264 264 2651 1 . ALA 265 265 2651 1 . LEU 266 266 2651 1 . GLU 267 267 2651 1 . GLN 268 268 2651 1 . MET 269 269 2651 1 . PRO 270 270 2651 1 . ARG 271 271 2651 1 . PHE 272 272 2651 1 . ASN 273 273 2651 1 . SER 274 274 2651 1 . SER 275 275 2651 1 . LEU 276 276 2651 1 . SER 277 277 2651 1 . GLU 278 278 2651 1 . ASP 279 279 2651 1 . GLY 280 280 2651 1 . GLN 281 281 2651 1 . ARG 282 282 2651 1 . LEU 283 283 2651 1 . THR 284 284 2651 1 . LEU 285 285 2651 1 . LYS 286 286 2651 1 . LYS 287 287 2651 1 . TYR 288 288 2651 1 . ILE 289 289 2651 1 . ASN 290 290 2651 1 . ILE 291 291 2651 1 . GLY 292 292 2651 1 . VAL 293 293 2651 1 . ALA 294 294 2651 1 . VAL 295 295 2651 1 . ASP 296 296 2651 1 . THR 297 297 2651 1 . PRO 298 298 2651 1 . ASN 299 299 2651 1 . GLY 300 300 2651 1 . LEU 301 301 2651 1 . VAL 302 302 2651 1 . VAL 303 303 2651 1 . PRO 304 304 2651 1 . VAL 305 305 2651 1 . PHE 306 306 2651 1 . LYS 307 307 2651 1 . ASP 308 308 2651 1 . VAL 309 309 2651 1 . ASN 310 310 2651 1 . LYS 311 311 2651 1 . LYS 312 312 2651 1 . GLY 313 313 2651 1 . ILE 314 314 2651 1 . ILE 315 315 2651 1 . GLU 316 316 2651 1 . LEU 317 317 2651 1 . SER 318 318 2651 1 . ARG 319 319 2651 1 . GLU 320 320 2651 1 . LEU 321 321 2651 1 . MET 322 322 2651 1 . THR 323 323 2651 1 . ILE 324 324 2651 1 . SER 325 325 2651 1 . LYS 326 326 2651 1 . LYS 327 327 2651 1 . ALA 328 328 2651 1 . ARG 329 329 2651 1 . ASP 330 330 2651 1 . GLY 331 331 2651 1 . LYS 332 332 2651 1 . LEU 333 333 2651 1 . THR 334 334 2651 1 . ALA 335 335 2651 1 . GLY 336 336 2651 1 . GLU 337 337 2651 1 . MET 338 338 2651 1 . GLN 339 339 2651 1 . GLY 340 340 2651 1 . GLY 341 341 2651 1 . CYS 342 342 2651 1 . PHE 343 343 2651 1 . THR 344 344 2651 1 . ILE 345 345 2651 1 . SER 346 346 2651 1 . SER 347 347 2651 1 . GLY 348 348 2651 1 . GLY 349 349 2651 1 . LEU 350 350 2651 1 . GLY 351 351 2651 1 . THR 352 352 2651 1 . THR 353 353 2651 1 . HIS 354 354 2651 1 . PHE 355 355 2651 1 . ALA 356 356 2651 1 . PRO 357 357 2651 1 . ILE 358 358 2651 1 . VAL 359 359 2651 1 . ASN 360 360 2651 1 . ALA 361 361 2651 1 . PRO 362 362 2651 1 . GLU 363 363 2651 1 . VAL 364 364 2651 1 . ALA 365 365 2651 1 . ILE 366 366 2651 1 . LEU 367 367 2651 1 . GLY 368 368 2651 1 . VAL 369 369 2651 1 . SER 370 370 2651 1 . LYS 371 371 2651 1 . SER 372 372 2651 1 . ALA 373 373 2651 1 . MET 374 374 2651 1 . GLU 375 375 2651 1 . PRO 376 376 2651 1 . VAL 377 377 2651 1 . TRP 378 378 2651 1 . ASN 379 379 2651 1 . GLY 380 380 2651 1 . LYS 381 381 2651 1 . GLU 382 382 2651 1 . PHE 383 383 2651 1 . VAL 384 384 2651 1 . PRO 385 385 2651 1 . ARG 386 386 2651 1 . LEU 387 387 2651 1 . MET 388 388 2651 1 . LEU 389 389 2651 1 . PRO 390 390 2651 1 . ILE 391 391 2651 1 . SER 392 392 2651 1 . LEU 393 393 2651 1 . SER 394 394 2651 1 . PHE 395 395 2651 1 . ASP 396 396 2651 1 . HIS 397 397 2651 1 . ARG 398 398 2651 1 . VAL 399 399 2651 1 . ILE 400 400 2651 1 . ASP 401 401 2651 1 . GLY 402 402 2651 1 . ALA 403 403 2651 1 . ASP 404 404 2651 1 . GLY 405 405 2651 1 . ALA 406 406 2651 1 . ARG 407 407 2651 1 . PHE 408 408 2651 1 . ILE 409 409 2651 1 . THR 410 410 2651 1 . ILE 411 411 2651 1 . ILE 412 412 2651 1 . ASN 413 413 2651 1 . ASN 414 414 2651 1 . THR 415 415 2651 1 . LEU 416 416 2651 1 . SER 417 417 2651 1 . ASP 418 418 2651 1 . ILE 419 419 2651 1 . ARG 420 420 2651 1 . ARG 421 421 2651 1 . LEU 422 422 2651 1 . VAL 423 423 2651 1 . MET 424 424 2651 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 2651 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $lipoate_acetyltransferase . 562 organism . 'Escherichia coli' . . Eubacteria . . Escherichia coli generic . . . . . . . . . . . . . . . . . . . . 2651 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 2651 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $lipoate_acetyltransferase . 'not available' 'Escherichia coli' . . . Escherichia coli 'JRG1342(aceEF-lpd del recA)' . . . . . . . . . . . . . . . . . . . . . . 2651 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 2651 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 . save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_set_one _Sample_condition_list.Entry_ID 2651 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7 . na 2651 1 temperature 298 . K 2651 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_list _NMR_spectrometer.Entry_ID 2651 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 2651 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 unknown unknown . 0 'spectrometer information not available' . . 2651 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 2651 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 . . . . . . . . . . . . 1 $sample_one . . . 1 $sample_condition_set_one . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 2651 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_par_set_one _Chem_shift_reference.Entry_ID 2651 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H . TSP . . . . . ppm 0 . . . . . . 1 $entry_citation . . 1 $entry_citation 2651 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_chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 'chemical_shift_assignment_data_set_one' _Assigned_chem_shift_list.Entry_ID 2651 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _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 $sample_one . 2651 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 87 87 HIS HD2 H 1 7.05 . . 1 . . . . . . . . 2651 1 2 . 1 1 87 87 HIS HE1 H 1 7.94 . . 1 . . . . . . . . 2651 1 stop_ save_