data_26994 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for HSP27 ; _BMRB_accession_number 26994 _BMRB_flat_file_name bmr26994.str _Entry_type original _Submission_date 2017-01-12 _Accession_date 2017-01-12 _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 Alderson Thomas R. . 2 Benesch Justin LP . 3 Baldwin Andrew J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 31 "13C chemical shifts" 102 "15N chemical shifts" 31 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-07-20 update BMRB 'update entry citation' 2017-05-09 original author 'original release' stop_ _Original_release_date 2017-01-13 save_ ############################# # Citation for this entry # ############################# save_human_hsp27_CTR _Saveframe_category entry_citation _Citation_full . _Citation_title ; Proline isomerization in the C-terminal region of HSP27 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28547731 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Alderson 'T Reid' R. . 2 Benesch Justin . . 3 Baldwin Andrew J. . stop_ _Journal_abbreviation 'Cell Stress Chaperones' _Journal_name_full 'Cell stress & chaperones' _Journal_volume 22 _Journal_issue 4 _Journal_ISSN 1466-1268 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 639 _Page_last 651 _Year 2017 _Details . loop_ _Keyword disorder 'intrinsically disordered region' 'small heat shock protein' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name HSP27 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'HSP27 trans, chain 1' $HSP27 'HSP27 trans, chain 2' $HSP27 'HSP27 cis, chain 1' $HSP27 'HSP27 cis, chain 2' $HSP27 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_HSP27 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HSP27 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 205 _Mol_residue_sequence ; MTERRVPFSLLRGPSWDPFR DWYPHSRLFDQAFGLPRLPE EWSQWLGGSSWPGYVRPLPP AAIESPAVAAPAYSRALSRQ LSSGVSEIRHTADRWRVSLD VNHFAPDELTVKTKDGVVEI TGKHEERQDEHGYISRCFTR KYTLPPGVDPTQVSSSLSPE GTLTVEAPMPKLATQSNEIT IPVTFESRAQLGGPEAAKSD ETAAK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 THR 3 GLU 4 ARG 5 ARG 6 VAL 7 PRO 8 PHE 9 SER 10 LEU 11 LEU 12 ARG 13 GLY 14 PRO 15 SER 16 TRP 17 ASP 18 PRO 19 PHE 20 ARG 21 ASP 22 TRP 23 TYR 24 PRO 25 HIS 26 SER 27 ARG 28 LEU 29 PHE 30 ASP 31 GLN 32 ALA 33 PHE 34 GLY 35 LEU 36 PRO 37 ARG 38 LEU 39 PRO 40 GLU 41 GLU 42 TRP 43 SER 44 GLN 45 TRP 46 LEU 47 GLY 48 GLY 49 SER 50 SER 51 TRP 52 PRO 53 GLY 54 TYR 55 VAL 56 ARG 57 PRO 58 LEU 59 PRO 60 PRO 61 ALA 62 ALA 63 ILE 64 GLU 65 SER 66 PRO 67 ALA 68 VAL 69 ALA 70 ALA 71 PRO 72 ALA 73 TYR 74 SER 75 ARG 76 ALA 77 LEU 78 SER 79 ARG 80 GLN 81 LEU 82 SER 83 SER 84 GLY 85 VAL 86 SER 87 GLU 88 ILE 89 ARG 90 HIS 91 THR 92 ALA 93 ASP 94 ARG 95 TRP 96 ARG 97 VAL 98 SER 99 LEU 100 ASP 101 VAL 102 ASN 103 HIS 104 PHE 105 ALA 106 PRO 107 ASP 108 GLU 109 LEU 110 THR 111 VAL 112 LYS 113 THR 114 LYS 115 ASP 116 GLY 117 VAL 118 VAL 119 GLU 120 ILE 121 THR 122 GLY 123 LYS 124 HIS 125 GLU 126 GLU 127 ARG 128 GLN 129 ASP 130 GLU 131 HIS 132 GLY 133 TYR 134 ILE 135 SER 136 ARG 137 CYS 138 PHE 139 THR 140 ARG 141 LYS 142 TYR 143 THR 144 LEU 145 PRO 146 PRO 147 GLY 148 VAL 149 ASP 150 PRO 151 THR 152 GLN 153 VAL 154 SER 155 SER 156 SER 157 LEU 158 SER 159 PRO 160 GLU 161 GLY 162 THR 163 LEU 164 THR 165 VAL 166 GLU 167 ALA 168 PRO 169 MET 170 PRO 171 LYS 172 LEU 173 ALA 174 THR 175 GLN 176 SER 177 ASN 178 GLU 179 ILE 180 THR 181 ILE 182 PRO 183 VAL 184 THR 185 PHE 186 GLU 187 SER 188 ARG 189 ALA 190 GLN 191 LEU 192 GLY 193 GLY 194 PRO 195 GLU 196 ALA 197 ALA 198 LYS 199 SER 200 ASP 201 GLU 202 THR 203 ALA 204 ALA 205 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 _Strain $HSP27 'E. coli' 562 Bacteria . Escherichia coli BL21-Gold(DE3) 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 $HSP27 'recombinant technology' . Escherichia coli . pET stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '2 mM [U-13C,15N]-HSP27 in 30 mM NaH2PO4, 2 mM EDTA, 100 mM NaCl, 2 mM NaN3, pH 7, 298 K' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HSP27 2 mM '[U-13C; U-15N]' NaH2PO4 30 mM 'natural abundance' EDTA 2 mM 'natural abundance' NaCl 100 mM 'natural abundance' NaN3 2 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' . . Goddard . . stop_ loop_ _Task 'chemical shift assignment' processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _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_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _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' 130 . mM pH 7.0 . pH pressure 1 . atm temperature 298 . 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 1 internal indirect . . . 0.251449530 water H 1 protons ppm 4.773 internal direct . . . 1 water N 15 protons ppm 1 internal 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D HN(CA)CO' '3D C(CO)NH' 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 'HSP27 trans, chain 1' _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 1 178 178 GLU H H 8.325 0.01 . 2 178 178 GLU C C 176.282 0.1 . 3 178 178 GLU CA C 56.623 0.1 . 4 178 178 GLU CB C 30.413 0.1 . 5 178 178 GLU N N 120.942 0.05 . 6 179 179 ILE H H 8.205 0.01 . 7 179 179 ILE C C 176.444 0.1 . 8 179 179 ILE CA C 61.084 0.1 . 9 179 179 ILE CB C 38.74 0.1 . 10 179 179 ILE N N 122.151 0.05 . 11 180 180 THR H H 8.28 0.01 . 12 180 180 THR C C 174.08 0.1 . 13 180 180 THR CA C 61.701 0.1 . 14 180 180 THR CB C 69.809 0.1 . 15 180 180 THR N N 119.595 0.05 . 16 182 182 PRO C C 176.739 0.1 . 17 182 182 PRO CA C 62.986 0.1 . 18 182 182 PRO CB C 32.482 0.1 . 19 183 183 VAL H H 8.241 0.01 . 20 183 183 VAL C C 176.318 0.1 . 21 183 183 VAL CA C 62.325 0.1 . 22 183 183 VAL CB C 32.962 0.1 . 23 183 183 VAL N N 120.61 0.05 . 24 184 184 THR H H 8.069 0.01 . 25 184 184 THR C C 174.167 0.1 . 26 184 184 THR CA C 61.215 0.1 . 27 184 184 THR CB C 70.134 0.1 . 28 184 184 THR N N 117.164 0.05 . 29 185 185 PHE H H 8.233 0.01 . 30 185 185 PHE C C 174.354 0.1 . 31 185 185 PHE CA C 58.502 0.1 . 32 185 185 PHE CB C 38.729 0.1 . 33 185 185 PHE N N 125.721 0.05 . 34 186 186 GLU C C 176.324 0.1 . 35 186 186 GLU CA C 56.607 0.1 . 36 187 187 SER H H 8.33 0.01 . 37 187 187 SER C C 174.906 0.1 . 38 187 187 SER CA C 58.444 0.1 . 39 187 187 SER CB C 63.73 0.1 . 40 187 187 SER N N 117.236 0.05 . 41 188 188 ARG H H 8.357 0.01 . 42 188 188 ARG C C 176.199 0.1 . 43 188 188 ARG CA C 56.218 0.1 . 44 188 188 ARG CB C 30.711 0.1 . 45 188 188 ARG N N 123.12 0.05 . 46 189 189 ALA H H 8.235 0.01 . 47 189 189 ALA C C 177.719 0.1 . 48 189 189 ALA CA C 52.803 0.1 . 49 189 189 ALA CB C 19.229 0.1 . 50 189 189 ALA N N 124.622 0.05 . 51 190 190 GLN H H 8.289 0.01 . 52 190 190 GLN C C 176.047 0.1 . 53 190 190 GLN CA C 55.794 0.1 . 54 190 190 GLN CB C 29.336 0.1 . 55 190 190 GLN N N 119.287 0.05 . 56 191 191 LEU H H 8.26 0.01 . 57 191 191 LEU C C 177.852 0.1 . 58 191 191 LEU CA C 55.437 0.1 . 59 191 191 LEU CB C 42.397 0.1 . 60 191 191 LEU N N 123.465 0.05 . 61 192 192 GLY H H 8.423 0.01 . 62 192 192 GLY C C 174.306 0.1 . 63 192 192 GLY CA C 45.174 0.1 . 64 192 192 GLY N N 109.64 0.05 . 65 193 193 GLY H H 8.168 0.01 . 66 193 193 GLY C C 174.26 0.1 . 67 193 193 GLY CA C 44.646 0.1 . 68 193 193 GLY N N 108.845 0.05 . 69 194 194 PRO C C 177.55 0.1 . 70 194 194 PRO CA C 63.554 0.1 . 71 194 194 PRO CB C 32.167 0.1 . 72 194 194 PRO CG C 27.291 0.1 . 73 194 194 PRO CD C 49.841 0.1 . 74 195 195 GLU H H 8.616 0.01 . 75 195 195 GLU C C 176.531 0.1 . 76 195 195 GLU CA C 56.782 0.1 . 77 195 195 GLU CB C 29.978 0.1 . 78 195 195 GLU N N 120.55 0.05 . 79 196 196 ALA H H 8.161 0.01 . 80 196 196 ALA C C 177.545 0.1 . 81 196 196 ALA CA C 52.514 0.1 . 82 196 196 ALA CB C 19.226 0.1 . 83 196 196 ALA N N 124.902 0.05 . 84 197 197 ALA H H 8.172 0.01 . 85 197 197 ALA C C 177.802 0.1 . 86 197 197 ALA CA C 52.476 0.1 . 87 197 197 ALA CB C 19.226 0.1 . 88 197 197 ALA N N 123.134 0.05 . 89 198 198 LYS H H 8.267 0.01 . 90 198 198 LYS C C 176.84 0.1 . 91 198 198 LYS CA C 56.219 0.1 . 92 198 198 LYS CB C 33.118 0.1 . 93 198 198 LYS N N 120.884 0.05 . 94 199 199 SER H H 8.372 0.01 . 95 199 199 SER C C 174.341 0.1 . 96 199 199 SER CA C 58.356 0.1 . 97 199 199 SER CB C 63.912 0.1 . 98 199 199 SER N N 117.256 0.05 . 99 200 200 ASP H H 8.415 0.01 . 100 200 200 ASP C C 176.581 0.1 . 101 200 200 ASP CA C 54.381 0.1 . 102 200 200 ASP CB C 41.139 0.1 . 103 200 200 ASP N N 122.346 0.05 . 104 201 201 GLU H H 8.449 0.01 . 105 201 201 GLU C C 176.995 0.1 . 106 201 201 GLU CA C 57.037 0.1 . 107 201 201 GLU CB C 30.163 0.1 . 108 201 201 GLU N N 121.565 0.05 . 109 202 202 THR H H 8.225 0.01 . 110 202 202 THR C C 174.422 0.1 . 111 202 202 THR CA C 62.283 0.1 . 112 202 202 THR CB C 69.684 0.1 . 113 202 202 THR N N 114.642 0.05 . 114 203 203 ALA H H 8.133 0.01 . 115 203 203 ALA C C 177.237 0.1 . 116 203 203 ALA CA C 52.413 0.1 . 117 203 203 ALA CB C 19.371 0.1 . 118 203 203 ALA N N 126.429 0.05 . 119 204 204 ALA H H 8.207 0.01 . 120 204 204 ALA C C 176.764 0.1 . 121 204 204 ALA CA C 52.494 0.1 . 122 204 204 ALA CB C 19.201 0.1 . 123 204 204 ALA N N 124.169 0.05 . 124 205 205 LYS H H 7.886 0.01 . 125 205 205 LYS C C 181.423 0.1 . 126 205 205 LYS CA C 57.586 0.1 . 127 205 205 LYS CB C 33.822 0.1 . 128 205 205 LYS N N 126.015 0.05 . stop_ save_ save_assigned_chem_shift_list_1_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D HN(CA)CO' '3D C(CO)NH' 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 'HSP27 cis, chain 1' _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 1 190 190 GLN H H 8.367 0.01 . 2 190 190 GLN C C 176.118 0.1 . 3 190 190 GLN CA C 55.695 0.1 . 4 190 190 GLN CB C 29.28 0.1 . 5 190 190 GLN N N 119.539 0.05 . 6 192 192 GLY H H 8.38 0.01 . 7 192 192 GLY C C 174.374 0.1 . 8 192 192 GLY CA C 45.210 0.1 . 9 192 192 GLY N N 109.64 0.05 . 10 193 193 GLY H H 8.168 0.01 . 11 193 193 GLY C C 174.26 0.1 . 12 193 193 GLY CA C 44.646 0.1 . 13 193 193 GLY N N 108.845 0.05 . 14 194 194 PRO C C 176.653 0.1 . 15 194 194 PRO CA C 62.602 0.1 . 16 194 194 PRO CB C 34.731 0.1 . 17 195 195 GLU H H 8.711 0.01 . 18 195 195 GLU C C 176.151 0.1 . 19 195 195 GLU CA C 56.73 0.1 . 20 195 195 GLU CB C 30.24 0.1 . 21 195 195 GLU N N 122.173 0.05 . 22 196 196 ALA H H 8.466 0.01 . 23 196 196 ALA C C 177.36 0.1 . 24 196 196 ALA CA C 52.415 0.1 . 25 196 196 ALA CB C 19.358 0.1 . 26 196 196 ALA N N 125.774 0.05 . 27 197 197 ALA H H 8.322 0.01 . 28 197 197 ALA C C 177.769 0.1 . 29 197 197 ALA CA C 52.415 0.1 . 30 197 197 ALA CB C 19.358 0.1 . 31 197 197 ALA N N 123.75 0.05 . 32 198 198 LYS H H 8.366 0.01 . 33 198 198 LYS C C 176.81 0.1 . 34 198 198 LYS CA C 56.135 0.1 . 35 198 198 LYS CB C 33.216 0.1 . 36 198 198 LYS N N 121.262 0.05 . stop_ save_