data_27832 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Methyl Chemical shift Assignment of EIC from the thermophile thermoanaerobacter tengcongenesis ; _BMRB_accession_number 27832 _BMRB_flat_file_name bmr27832.str _Entry_type original _Submission_date 2019-03-07 _Accession_date 2019-03-07 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dotas Rochelle . . 2 Venditti Vincenzo . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 94 "13C chemical shifts" 94 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-01-16 update BMRB 'update entry citation' 2019-05-22 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 27833 'tEIN backbone and resonance assignment' stop_ _Original_release_date 2019-03-07 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Resonance assignment of the 128 kDa enzyme I dimer from Thermoanaerobacter tengcongensis ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31025174 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dotas Rochelle . . 2 Venditti Vincenzo . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 13 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 287 _Page_last 293 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'tEIC methyls' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'tEIC methyls' $tEIC_methyls stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_tEIC_methyls _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common tEIC_methyls _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 314 _Mol_residue_sequence ; MAETPDGKKVMLAANIGTPK DVASALANGAEGVGLFRTEF LYMDRNSLPSEEEQFEAYKE VVEKMGGRPVTIRTLDIIGD KELPYLDMPKEMNPFLGYRA IRLCLDRPDIFKTQLRAILR ASAYGNVQIMYPMISSVEEV RKANSILEEVKAELDREGVK YDKEIKVGIMVEIPSAAVTA DILAKEVDFFSIGTNDLTQY TLAVDRMNEHVKEYYQPFHP AILRLVKMVIDAAHKEGKFA AMCGEMAGDPLAAVILLGLG LDEFSMSATSIPEIKNIIRN VEYEKAKEIAEKALNMSEAR EIEKMMKDVIKDIG ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 GLU 4 THR 5 PRO 6 ASP 7 GLY 8 LYS 9 LYS 10 VAL 11 MET 12 LEU 13 ALA 14 ALA 15 ASN 16 ILE 17 GLY 18 THR 19 PRO 20 LYS 21 ASP 22 VAL 23 ALA 24 SER 25 ALA 26 LEU 27 ALA 28 ASN 29 GLY 30 ALA 31 GLU 32 GLY 33 VAL 34 GLY 35 LEU 36 PHE 37 ARG 38 THR 39 GLU 40 PHE 41 LEU 42 TYR 43 MET 44 ASP 45 ARG 46 ASN 47 SER 48 LEU 49 PRO 50 SER 51 GLU 52 GLU 53 GLU 54 GLN 55 PHE 56 GLU 57 ALA 58 TYR 59 LYS 60 GLU 61 VAL 62 VAL 63 GLU 64 LYS 65 MET 66 GLY 67 GLY 68 ARG 69 PRO 70 VAL 71 THR 72 ILE 73 ARG 74 THR 75 LEU 76 ASP 77 ILE 78 ILE 79 GLY 80 ASP 81 LYS 82 GLU 83 LEU 84 PRO 85 TYR 86 LEU 87 ASP 88 MET 89 PRO 90 LYS 91 GLU 92 MET 93 ASN 94 PRO 95 PHE 96 LEU 97 GLY 98 TYR 99 ARG 100 ALA 101 ILE 102 ARG 103 LEU 104 CYS 105 LEU 106 ASP 107 ARG 108 PRO 109 ASP 110 ILE 111 PHE 112 LYS 113 THR 114 GLN 115 LEU 116 ARG 117 ALA 118 ILE 119 LEU 120 ARG 121 ALA 122 SER 123 ALA 124 TYR 125 GLY 126 ASN 127 VAL 128 GLN 129 ILE 130 MET 131 TYR 132 PRO 133 MET 134 ILE 135 SER 136 SER 137 VAL 138 GLU 139 GLU 140 VAL 141 ARG 142 LYS 143 ALA 144 ASN 145 SER 146 ILE 147 LEU 148 GLU 149 GLU 150 VAL 151 LYS 152 ALA 153 GLU 154 LEU 155 ASP 156 ARG 157 GLU 158 GLY 159 VAL 160 LYS 161 TYR 162 ASP 163 LYS 164 GLU 165 ILE 166 LYS 167 VAL 168 GLY 169 ILE 170 MET 171 VAL 172 GLU 173 ILE 174 PRO 175 SER 176 ALA 177 ALA 178 VAL 179 THR 180 ALA 181 ASP 182 ILE 183 LEU 184 ALA 185 LYS 186 GLU 187 VAL 188 ASP 189 PHE 190 PHE 191 SER 192 ILE 193 GLY 194 THR 195 ASN 196 ASP 197 LEU 198 THR 199 GLN 200 TYR 201 THR 202 LEU 203 ALA 204 VAL 205 ASP 206 ARG 207 MET 208 ASN 209 GLU 210 HIS 211 VAL 212 LYS 213 GLU 214 TYR 215 TYR 216 GLN 217 PRO 218 PHE 219 HIS 220 PRO 221 ALA 222 ILE 223 LEU 224 ARG 225 LEU 226 VAL 227 LYS 228 MET 229 VAL 230 ILE 231 ASP 232 ALA 233 ALA 234 HIS 235 LYS 236 GLU 237 GLY 238 LYS 239 PHE 240 ALA 241 ALA 242 MET 243 CYS 244 GLY 245 GLU 246 MET 247 ALA 248 GLY 249 ASP 250 PRO 251 LEU 252 ALA 253 ALA 254 VAL 255 ILE 256 LEU 257 LEU 258 GLY 259 LEU 260 GLY 261 LEU 262 ASP 263 GLU 264 PHE 265 SER 266 MET 267 SER 268 ALA 269 THR 270 SER 271 ILE 272 PRO 273 GLU 274 ILE 275 LYS 276 ASN 277 ILE 278 ILE 279 ARG 280 ASN 281 VAL 282 GLU 283 TYR 284 GLU 285 LYS 286 ALA 287 LYS 288 GLU 289 ILE 290 ALA 291 GLU 292 LYS 293 ALA 294 LEU 295 ASN 296 MET 297 SER 298 GLU 299 ALA 300 ARG 301 GLU 302 ILE 303 GLU 304 LYS 305 MET 306 MET 307 LYS 308 ASP 309 VAL 310 ILE 311 LYS 312 ASP 313 ILE 314 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $tEIC_methyls 'Caldanaerobacter subterraneus' 911092 Bacteria . Thermoanaerobacter tengcongenesis stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $tEIC_methyls 'recombinant technology' . Escherichia coli . pet21A stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $tEIC_methyls 1 mM '[U-2H; U-13C, methyl]' DTT 2 mM 'natural abundance' TRIS 20 mM 'natural abundance' EDTA 1 mM 'natural abundance' MgCl2 4 mM 'natural abundance' NaCl 100 mM 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-13C_HSQC_aliphatic_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 7.4 . pH pressure 1 . atm temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 protons ppm 4.8 internal indirect . . . 0.251449530 water H 1 protons ppm 4.8 internal indirect . . . 1.0 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-13C HSQC aliphatic' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'tEIC methyls' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 10 10 VAL HG1 H 0.592 0.01 2 2 10 10 VAL HG2 H 0.827 0.01 2 3 10 10 VAL CG1 C 19.585 0.04 2 4 10 10 VAL CG2 C 22.558 0.04 2 5 12 12 LEU HD1 H 0.613 0.01 2 6 12 12 LEU CD1 C 24.14 0.04 2 7 16 16 ILE HD1 H 0.086 0.01 1 8 16 16 ILE CD1 C 12.577 0.04 1 9 22 22 VAL HG1 H 0.837 0.01 2 10 22 22 VAL HG2 H 0.92 0.01 2 11 22 22 VAL CG1 C 21.484 0.04 2 12 22 22 VAL CG2 C 24.82 0.04 2 13 26 26 LEU HD1 H 0.571 0.01 2 14 26 26 LEU HD2 H 0.821 0.01 2 15 26 26 LEU CD1 C 22.153 0.04 2 16 26 26 LEU CD2 C 22.401 0.04 2 17 35 35 LEU HD1 H 0.716 0.01 2 18 35 35 LEU HD2 H 0.843 0.01 2 19 35 35 LEU CD1 C 24.713 0.04 2 20 35 35 LEU CD2 C 24.937 0.04 2 21 41 41 LEU HD1 H 0.359 0.01 2 22 41 41 LEU HD2 H 0.528 0.01 2 23 41 41 LEU CD1 C 23.665 0.04 2 24 41 41 LEU CD2 C 26.956 0.04 2 25 48 48 LEU HD1 H 0.518 0.01 2 26 48 48 LEU CD1 C 23.984 0.04 2 27 61 61 VAL HG1 H 0.634 0.01 2 28 61 61 VAL HG2 H 0.823 0.01 2 29 61 61 VAL CG1 C 21.395 0.04 2 30 61 61 VAL CG2 C 23.181 0.04 2 31 62 62 VAL HG1 H 0.806 0.01 2 32 62 62 VAL HG2 H 0.927 0.01 2 33 62 62 VAL CG1 C 20.528 0.04 2 34 62 62 VAL CG2 C 22.891 0.04 2 35 70 70 VAL HG1 H 0.717 0.01 2 36 70 70 VAL CG1 C 20.763 0.04 2 37 72 72 ILE HD1 H 0.36 0.01 1 38 72 72 ILE CD1 C 12.399 0.04 1 39 75 75 LEU HD1 H 0.816 0.01 2 40 75 75 LEU CD1 C 25.402 0.04 2 41 77 77 ILE HD1 H 0.669 0.01 1 42 77 77 ILE CD1 C 14.134 0.04 1 43 78 78 ILE HD1 H 0.46 0.01 1 44 78 78 ILE CD1 C 14.302 0.04 1 45 83 83 LEU HD1 H 0.911 0.01 2 46 83 83 LEU CD1 C 24.025 0.04 2 47 86 86 LEU HD1 H 0.79 0.01 2 48 86 86 LEU HD2 H 0.832 0.01 2 49 86 86 LEU CD1 C 24.036 0.04 2 50 86 86 LEU CD2 C 25.061 0.04 2 51 96 96 LEU HD1 H 0.898 0.01 2 52 96 96 LEU CD1 C 23.28 0.04 2 53 101 101 ILE HD1 H 0.379 0.01 1 54 101 101 ILE CD1 C 13.667 0.04 1 55 103 103 LEU HD1 H 0.544 0.01 2 56 103 103 LEU HD2 H 0.654 0.01 2 57 103 103 LEU CD1 C 24.627 0.04 2 58 103 103 LEU CD2 C 24.867 0.04 2 59 105 105 LEU HD1 H 0.705 0.01 2 60 105 105 LEU HD2 H 0.887 0.01 2 61 105 105 LEU CD1 C 25.704 0.04 2 62 105 105 LEU CD2 C 26.289 0.04 2 63 110 110 ILE HD1 H 0.85 0.01 1 64 110 110 ILE CD1 C 13.443 0.04 1 65 115 115 LEU HD1 H -0.046 0.01 2 66 115 115 LEU HD2 H 0.625 0.01 2 67 115 115 LEU CD1 C 21.501 0.04 2 68 115 115 LEU CD2 C 24.447 0.04 2 69 119 119 LEU HD1 H 0.75 0.01 2 70 119 119 LEU HD2 H 0.774 0.01 2 71 119 119 LEU CD1 C 22.696 0.04 2 72 119 119 LEU CD2 C 27.374 0.04 2 73 127 127 VAL HG1 H 0.799 0.01 2 74 127 127 VAL CG1 C 24.428 0.04 2 75 129 129 ILE HD1 H 0.666 0.01 1 76 129 129 ILE CD1 C 13.723 0.04 1 77 134 134 ILE HD1 H 0.686 0.01 1 78 134 134 ILE CD1 C 9.028 0.04 1 79 137 137 VAL HG1 H 0.897 0.01 2 80 137 137 VAL HG2 H 0.965 0.01 2 81 137 137 VAL CG1 C 19.885 0.04 2 82 137 137 VAL CG2 C 22.136 0.04 2 83 140 140 VAL HG1 H 0.967 0.01 2 84 140 140 VAL HG2 H 1.036 0.01 2 85 140 140 VAL CG1 C 21.536 0.04 2 86 140 140 VAL CG2 C 24.302 0.04 2 87 146 146 ILE HD1 H 0.98 0.01 1 88 146 146 ILE CD1 C 13.236 0.04 1 89 147 147 LEU HD1 H 0.649 0.01 2 90 147 147 LEU CD1 C 21.928 0.04 2 91 150 150 VAL HG1 H 0.713 0.01 2 92 150 150 VAL HG2 H 0.974 0.01 2 93 150 150 VAL CG1 C 22.435 0.04 2 94 150 150 VAL CG2 C 23.249 0.04 2 95 154 154 LEU HD1 H 0.439 0.01 2 96 154 154 LEU CD1 C 27.231 0.04 2 97 165 165 ILE HD1 H 0.853 0.01 1 98 165 165 ILE CD1 C 14.929 0.04 1 99 167 167 VAL HG1 H 0.65 0.01 2 100 167 167 VAL HG2 H 0.745 0.01 2 101 167 167 VAL CG1 C 20.758 0.04 2 102 167 167 VAL CG2 C 21.18 0.04 2 103 169 169 ILE HD1 H 0.825 0.01 1 104 169 169 ILE CD1 C 15.399 0.04 1 105 171 171 VAL HG1 H 0.768 0.01 2 106 171 171 VAL HG2 H 0.854 0.01 2 107 171 171 VAL CG1 C 20.98 0.04 2 108 171 171 VAL CG2 C 21.855 0.04 2 109 178 178 VAL HG1 H 0.9 0.01 2 110 178 178 VAL HG2 H 1.013 0.01 2 111 178 178 VAL CG1 C 22.44 0.04 2 112 178 178 VAL CG2 C 22.612 0.04 2 113 182 182 ILE HD1 H 0.866 0.01 1 114 182 182 ILE CD1 C 12.645 0.04 1 115 183 183 LEU HD1 H 0.737 0.01 2 116 183 183 LEU CD1 C 23.983 0.04 2 117 187 187 VAL HG1 H 0.017 0.01 2 118 187 187 VAL HG2 H 0.763 0.01 2 119 187 187 VAL CG1 C 17.256 0.04 2 120 187 187 VAL CG2 C 21.964 0.04 2 121 192 192 ILE HD1 H 0.826 0.01 1 122 192 192 ILE CD1 C 14.745 0.04 1 123 202 202 LEU HD1 H 0.472 0.01 2 124 202 202 LEU CD1 C 22.355 0.04 2 125 204 204 VAL HG1 H 0.821 0.01 2 126 204 204 VAL HG2 H 0.889 0.01 2 127 204 204 VAL CG1 C 21.345 0.04 2 128 204 204 VAL CG2 C 22.852 0.04 2 129 211 211 VAL HG1 H 0.826 0.01 2 130 211 211 VAL HG2 H 0.975 0.01 2 131 211 211 VAL CG1 C 19.086 0.04 2 132 211 211 VAL CG2 C 22.181 0.04 2 133 222 222 ILE HD1 H 0.673 0.01 1 134 222 222 ILE CD1 C 11.168 0.04 1 135 223 223 LEU HD1 H 0.585 0.01 2 136 223 223 LEU HD2 H 0.8 0.01 2 137 223 223 LEU CD1 C 21.717 0.04 2 138 223 223 LEU CD2 C 24.528 0.04 2 139 230 230 ILE HD1 H 0.46 0.01 1 140 230 230 ILE CD1 C 15.597 0.04 1 141 251 251 LEU HD1 H 0.705 0.01 2 142 251 251 LEU HD2 H 0.87 0.01 2 143 251 251 LEU CD1 C 23.25 0.04 2 144 251 251 LEU CD2 C 25.221 0.04 2 145 254 254 VAL HG1 H 0.854 0.01 2 146 254 254 VAL HG2 H 0.917 0.01 2 147 254 254 VAL CG1 C 21.855 0.04 2 148 254 254 VAL CG2 C 23.749 0.04 2 149 255 255 ILE HD1 H 0.801 0.01 1 150 255 255 ILE CD1 C 13.795 0.04 1 151 256 256 LEU HD1 H 0.584 0.01 2 152 256 256 LEU CD1 C 22.068 0.04 2 153 257 257 LEU HD1 H 0.937 0.01 2 154 257 257 LEU CD1 C 23.351 0.04 2 155 259 259 LEU HD1 H 0.655 0.01 2 156 259 259 LEU HD2 H 0.775 0.01 2 157 259 259 LEU CD1 C 22.826 0.04 2 158 259 259 LEU CD2 C 25.98 0.04 2 159 261 261 LEU HD1 H 0.538 0.01 2 160 261 261 LEU CD1 C 23.795 0.04 2 161 271 271 ILE HD1 H 0.69 0.01 1 162 271 271 ILE CD1 C 13.201 0.04 1 163 274 274 ILE HD1 H 0.434 0.01 1 164 274 274 ILE CD1 C 7.756 0.04 1 165 277 277 ILE HD1 H 0.858 0.01 1 166 277 277 ILE CD1 C 13.055 0.04 1 167 278 278 ILE HD1 H 0.298 0.01 1 168 278 278 ILE CD1 C 12.103 0.04 1 169 281 281 VAL HG1 H 0.863 0.01 2 170 281 281 VAL HG2 H 0.929 0.01 2 171 281 281 VAL CG1 C 20.634 0.04 2 172 281 281 VAL CG2 C 21.818 0.04 2 173 289 289 ILE HD1 H 0.712 0.01 1 174 289 289 ILE CD1 C 12.787 0.04 1 175 294 294 LEU HD1 H 0.733 0.01 2 176 294 294 LEU HD2 H 0.789 0.01 2 177 294 294 LEU CD1 C 23.639 0.04 2 178 294 294 LEU CD2 C 25.495 0.04 2 179 302 302 ILE HD1 H 0.947 0.01 1 180 302 302 ILE CD1 C 13.367 0.04 1 181 309 309 VAL HG1 H 0.901 0.01 2 182 309 309 VAL HG2 H 1.088 0.01 2 183 309 309 VAL CG1 C 21.01 0.04 2 184 309 309 VAL CG2 C 22.621 0.04 2 185 310 310 ILE HD1 H 0.766 0.01 1 186 310 310 ILE CD1 C 13.023 0.04 1 187 313 313 ILE HD1 H 0.753 0.01 1 188 313 313 ILE CD1 C 13.764 0.04 1 stop_ save_