data_27628 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for SIRT1 183-233 ; _BMRB_accession_number 27628 _BMRB_flat_file_name bmr27628.str _Entry_type original _Submission_date 2018-09-26 _Accession_date 2018-09-26 _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 Krzysiak Troy C. . 2 Gronenborn Angela M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 45 "13C chemical shifts" 109 "15N chemical shifts" 45 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-01-04 update BMRB 'update entry citation' 2018-11-02 original author 'original release' stop_ _Original_release_date 2018-09-26 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; An Insulin-Responsive Sensor in the SIRT1 Disordered Region Binds DBC1 and PACS-2 to Control Enzyme Activity. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30415949 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Krzysiak Troy C. . 2 Thomas Laurel . . 3 Choi You-Jin J. . 4 Auclair Sylvain . . 5 Qian Yiqi . . 6 Luan Shan . . 7 Krasnow Stephanie M. . 8 Thomas Laura L. . 9 Koharudin Leonardus . . 10 Benos Panayiotis V. . 11 Marks Daniel L. . 12 Gronenborn Angela M. . 13 Thomas Gary . . stop_ _Journal_abbreviation 'Mol. Cell' _Journal_name_full 'Molecular cell' _Journal_volume 72 _Journal_issue 6 _Journal_ISSN 1097-4164 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 985 _Page_last 998 _Year 2018 _Details . loop_ _Keyword DBC1 PACS-2 SIRT1 stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name SIRT1_183-233 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SIRT1_183-233 $SIRT1_183-233 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_SIRT1_183-233 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SIRT1_183-233 _Molecular_mass . _Mol_thiol_state 'not present' _Details 'The first two amino acids are a cloning artifact.' ############################## # Polymer residue sequence # ############################## _Residue_count 54 _Mol_residue_sequence ; SEFGPYTFVQQHLMIGTDPR TILKDLLPETIPPPELDDMT LWQIVINILSEPPK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 180 SER 2 181 GLU 3 182 PHE 4 183 GLY 5 184 PRO 6 185 TYR 7 186 THR 8 187 PHE 9 188 VAL 10 189 GLN 11 190 GLN 12 191 HIS 13 192 LEU 14 193 MET 15 194 ILE 16 195 GLY 17 196 THR 18 197 ASP 19 198 PRO 20 199 ARG 21 200 THR 22 201 ILE 23 202 LEU 24 203 LYS 25 204 ASP 26 205 LEU 27 206 LEU 28 207 PRO 29 208 GLU 30 209 THR 31 210 ILE 32 211 PRO 33 212 PRO 34 213 PRO 35 214 GLU 36 215 LEU 37 216 ASP 38 217 ASP 39 218 MET 40 219 THR 41 220 LEU 42 221 TRP 43 222 GLN 44 223 ILE 45 224 VAL 46 225 ILE 47 226 ASN 48 227 ILE 49 228 LEU 50 229 SER 51 230 GLU 52 231 PRO 53 232 PRO 54 233 LYS 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 $SIRT1_183-233 Human 9606 Eukaryota Metazoa Homo sapiens 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 $SIRT1_183-233 'recombinant technology' . Escherichia coli . 'pET41 TEV' 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 $SIRT1_183-233 100 uM '[U-13C; U-15N]' NaCl 100 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(COCA)CB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCACO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _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 7.5 . pH pressure 1 . atm temperature 293 . 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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 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-15N HSQC' '3D HNCACB' '3D HN(COCA)CB' '3D HNCO' '3D HCACO' '3D HNCA' '3D HN(CO)CA' 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 SIRT1_183-233 _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 1 181 2 GLU H H 8.567 0.020 1 2 181 2 GLU C C 176.652 0.3 1 3 181 2 GLU CA C 56.684 0.3 1 4 181 2 GLU CB C 30.153 0.3 1 5 181 2 GLU N N 120.601 0.3 1 6 182 3 PHE H H 8.429 0.020 1 7 182 3 PHE C C 175.993 0.3 1 8 182 3 PHE CA C 57.427 0.3 1 9 182 3 PHE CB C 39.743 0.3 1 10 182 3 PHE N N 120.639 0.3 1 11 183 4 GLY H H 8.287 0.020 1 12 183 4 GLY C C 172.858 0.3 1 13 183 4 GLY CA C 45.805 0.3 1 14 183 4 GLY N N 111.287 0.3 1 15 185 6 TYR H H 8.221 0.020 1 16 185 6 TYR C C 175.350 0.3 1 17 185 6 TYR CA C 57.577 0.3 1 18 185 6 TYR CB C 38.293 0.3 1 19 185 6 TYR N N 119.896 0.3 1 20 186 7 THR H H 7.990 0.020 1 21 186 7 THR CA C 65.547 0.3 1 22 186 7 THR N N 116.282 0.3 1 23 187 8 PHE H H 8.110 0.020 1 24 187 8 PHE CA C 60.968 0.3 1 25 187 8 PHE N N 122.554 0.3 1 26 188 9 VAL H H 7.804 0.020 1 27 188 9 VAL CA C 62.936 0.3 1 28 188 9 VAL N N 118.308 0.3 1 29 189 10 GLN H H 8.522 0.020 1 30 189 10 GLN C C 176.473 0.3 1 31 189 10 GLN CA C 56.403 0.3 1 32 189 10 GLN CB C 29.985 0.3 1 33 189 10 GLN N N 120.512 0.3 1 34 190 11 GLN H H 8.241 0.020 1 35 190 11 GLN CA C 55.091 0.3 1 36 190 11 GLN N N 123.045 0.3 1 37 191 12 HIS H H 7.569 0.020 1 38 191 12 HIS CA C 57.996 0.3 1 39 191 12 HIS N N 117.284 0.3 1 40 192 13 LEU H H 8.044 0.020 1 41 192 13 LEU CA C 54.993 0.3 1 42 192 13 LEU CB C 42.334 0.3 1 43 192 13 LEU N N 121.539 0.3 1 44 193 14 MET H H 7.983 0.020 1 45 193 14 MET CA C 58.568 0.3 1 46 193 14 MET N N 117.224 0.3 1 47 194 15 ILE H H 8.303 0.020 1 48 194 15 ILE C C 175.821 0.3 1 49 194 15 ILE CA C 57.435 0.3 1 50 194 15 ILE CB C 39.584 0.3 1 51 194 15 ILE N N 119.890 0.3 1 52 195 16 GLY H H 7.880 0.020 1 53 195 16 GLY CA C 45.855 0.3 1 54 195 16 GLY N N 110.115 0.3 1 55 196 17 THR H H 8.094 0.020 1 56 196 17 THR CA C 63.279 0.3 1 57 196 17 THR N N 118.684 0.3 1 58 197 18 ASP H H 8.732 0.020 1 59 197 18 ASP C C 178.863 0.3 1 60 197 18 ASP CA C 50.920 0.3 1 61 197 18 ASP CB C 41.774 0.3 1 62 197 18 ASP N N 127.399 0.3 1 63 199 20 ARG H H 8.672 0.020 1 64 199 20 ARG C C 179.223 0.3 1 65 199 20 ARG CA C 60.050 0.3 1 66 199 20 ARG CB C 28.862 0.3 1 67 199 20 ARG N N 118.135 0.3 1 68 200 21 THR H H 7.711 0.020 1 69 200 21 THR C C 175.877 0.3 1 70 200 21 THR CA C 65.259 0.3 1 71 200 21 THR CB C 68.437 0.3 1 72 200 21 THR N N 114.142 0.3 1 73 201 22 ILE H H 6.548 0.020 1 74 201 22 ILE CA C 61.941 0.3 1 75 201 22 ILE N N 121.736 0.3 1 76 202 23 LEU H H 8.190 0.020 1 77 202 23 LEU C C 177.921 0.3 1 78 202 23 LEU CA C 58.019 0.3 1 79 202 23 LEU CB C 41.324 0.3 1 80 202 23 LEU N N 119.471 0.3 1 81 203 24 LYS H H 7.411 0.020 1 82 203 24 LYS C C 177.012 0.3 1 83 203 24 LYS CA C 58.726 0.3 1 84 203 24 LYS CB C 31.667 0.3 1 85 203 24 LYS N N 118.790 0.3 1 86 204 25 ASP H H 6.947 0.020 1 87 204 25 ASP C C 177.606 0.3 1 88 204 25 ASP CA C 55.818 0.3 1 89 204 25 ASP CB C 41.384 0.3 1 90 204 25 ASP N N 115.516 0.3 1 91 205 26 LEU H H 7.686 0.020 1 92 205 26 LEU C C 177.034 0.3 1 93 205 26 LEU CA C 56.490 0.3 1 94 205 26 LEU CB C 43.794 0.3 1 95 205 26 LEU N N 117.434 0.3 1 96 206 27 LEU H H 8.208 0.020 1 97 206 27 LEU C C 173.745 0.3 1 98 206 27 LEU CA C 51.989 0.3 1 99 206 27 LEU CB C 42.896 0.3 1 100 206 27 LEU N N 119.871 0.3 1 101 208 29 GLU H H 8.688 0.020 1 102 208 29 GLU C C 176.495 0.3 1 103 208 29 GLU CA C 56.900 0.3 1 104 208 29 GLU CB C 29.367 0.3 1 105 208 29 GLU N N 115.909 0.3 1 106 209 30 THR H H 7.536 0.020 1 107 209 30 THR C C 173.273 0.3 1 108 209 30 THR CA C 61.693 0.3 1 109 209 30 THR CB C 70.177 0.3 1 110 209 30 THR N N 114.502 0.3 1 111 210 31 ILE H H 8.508 0.020 1 112 210 31 ILE C C 173.879 0.3 1 113 210 31 ILE CA C 57.940 0.3 1 114 210 31 ILE CB C 38.687 0.3 1 115 210 31 ILE N N 127.202 0.3 1 116 214 35 GLU H H 8.994 0.020 1 117 214 35 GLU C C 176.630 0.3 1 118 214 35 GLU CA C 57.237 0.3 1 119 214 35 GLU CB C 28.301 0.3 1 120 214 35 GLU N N 116.924 0.3 1 121 215 36 LEU H H 7.067 0.020 1 122 215 36 LEU C C 175.900 0.3 1 123 215 36 LEU CA C 54.725 0.3 1 124 215 36 LEU CB C 42.783 0.3 1 125 215 36 LEU N N 120.492 0.3 1 126 216 37 ASP H H 8.231 0.020 1 127 216 37 ASP C C 175.743 0.3 1 128 216 37 ASP CA C 52.813 0.3 1 129 216 37 ASP CB C 41.941 0.3 1 130 216 37 ASP N N 120.303 0.3 1 131 217 38 ASP H H 8.748 0.020 1 132 217 38 ASP C C 177.707 0.3 1 133 217 38 ASP CA C 58.030 0.3 1 134 217 38 ASP CB C 39.752 0.3 1 135 217 38 ASP N N 119.837 0.3 1 136 218 39 MET H H 8.393 0.020 1 137 218 39 MET CA C 58.501 0.3 1 138 218 39 MET CB C 30.598 0.3 1 139 218 39 MET N N 116.662 0.3 1 140 219 40 THR H H 8.120 0.020 1 141 219 40 THR CA C 66.978 0.3 1 142 219 40 THR N N 119.281 0.3 1 143 220 41 LEU H H 7.919 0.020 1 144 220 41 LEU C C 179.414 0.3 1 145 220 41 LEU CA C 58.220 0.3 1 146 220 41 LEU CB C 40.875 0.3 1 147 220 41 LEU N N 121.310 0.3 1 148 221 42 TRP H H 8.841 0.020 1 149 221 42 TRP C C 178.740 0.3 1 150 221 42 TRP CA C 60.297 0.3 1 151 221 42 TRP CB C 29.648 0.3 1 152 221 42 TRP N N 118.462 0.3 1 153 222 43 GLN H H 7.811 0.020 1 154 222 43 GLN C C 178.291 0.3 1 155 222 43 GLN CA C 58.638 0.3 1 156 222 43 GLN CB C 27.908 0.3 1 157 222 43 GLN N N 118.312 0.3 1 158 223 44 ILE H H 7.777 0.020 1 159 223 44 ILE C C 178.111 0.3 1 160 223 44 ILE CA C 65.969 0.3 1 161 223 44 ILE CB C 37.508 0.3 1 162 223 44 ILE N N 121.212 0.3 1 163 224 45 VAL H H 7.900 0.020 1 164 224 45 VAL CA C 67.460 0.3 1 165 224 45 VAL CB C 31.500 0.3 1 166 224 45 VAL N N 119.211 0.3 1 167 225 46 ILE H H 8.415 0.020 1 168 225 46 ILE CA C 65.547 0.3 1 169 225 46 ILE N N 118.233 0.3 1 170 226 47 ASN H H 8.422 0.020 1 171 226 47 ASN C C 178.336 0.3 1 172 226 47 ASN CA C 56.525 0.3 1 173 226 47 ASN CB C 39.752 0.3 1 174 226 47 ASN N N 120.886 0.3 1 175 227 48 ILE H H 8.421 0.020 1 176 227 48 ILE C C 179.009 0.3 1 177 227 48 ILE CA C 64.766 0.3 1 178 227 48 ILE CB C 37.959 0.3 1 179 227 48 ILE N N 120.931 0.3 1 180 228 49 LEU H H 8.156 0.020 1 181 228 49 LEU C C 178.149 0.3 1 182 228 49 LEU CA C 56.309 0.3 1 183 228 49 LEU CB C 42.166 0.3 1 184 228 49 LEU N N 118.157 0.3 1 185 229 50 SER H H 7.766 0.020 1 186 229 50 SER C C 173.573 0.3 1 187 229 50 SER CA C 59.516 0.3 1 188 229 50 SER CB C 63.890 0.3 1 189 229 50 SER N N 113.389 0.3 1 190 230 51 GLU H H 7.575 0.020 1 191 230 51 GLU C C 173.761 0.3 1 192 230 51 GLU CA C 54.548 0.3 1 193 230 51 GLU CB C 29.761 0.3 1 194 230 51 GLU N N 123.471 0.3 1 195 233 54 LYS H H 8.071 0.020 1 196 233 54 LYS C C 181.625 0.3 1 197 233 54 LYS CA C 57.578 0.3 1 198 233 54 LYS CB C 33.635 0.3 1 199 233 54 LYS N N 126.941 0.3 1 stop_ save_