data_27161 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Httex1 25Q ; _BMRB_accession_number 27161 _BMRB_flat_file_name bmr27161.str _Entry_type original _Submission_date 2017-06-23 _Accession_date 2017-06-23 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Huntingtin exon 1 with a polyQ length of 25 glutamines' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Newcombe Estella A. . 2 Sethi Ashish . . 3 Hatters Danny M. . 4 Gooley Paul R. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 44 "13C chemical shifts" 142 "15N chemical shifts" 44 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-05-22 original BMRB . stop_ _Original_release_date 2017-06-26 save_ ############################# # Citation for this entry # ############################# save_Citation1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Tadpole-like Conformations of Huntingtin Exon 1 Are Characterized by Conformational Heterogeneity that Persists regardless of Polyglutamine Length ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29627459 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Newcombe Estella A. . 2 Ruff Kiersten M. . 3 Sethi Ashish . . 4 Ormsby Angelique R. . 5 Ramdzan Yasmin M. . 6 Fox Archa . . 7 Purcell Anthony W. . 8 Gooley Paul R. . 9 Pappu Rohit V. . 10 Hatters Danny M. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 430 _Journal_issue 10 _Journal_ISSN 1089-8638 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1442 _Page_last 1458 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Htt monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Htt monomer' $Httex1_25Q stop_ _System_molecular_weight . _System_physical_state 'partially disordered' _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Httex1_25Q _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Httex1_25Q _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 97 _Mol_residue_sequence ; GHMATLEKLMKAFESLKSFQ QQQQQQQQQQQQQQQQQQQQ QQQQPPPPPPPPPPPQLPQP PPQAQPLLPQPQPPPPPPPP PPGPAVAEEPLHRPKKW ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 HIS 3 3 MET 4 4 ALA 5 5 THR 6 6 LEU 7 7 GLU 8 8 LYS 9 9 LEU 10 10 MET 11 11 LYS 12 12 ALA 13 13 PHE 14 14 GLU 15 15 SER 16 16 LEU 17 17 LYS 18 18 SER 19 19 PHE 20 20 GLN 21 21 GLN 22 22 GLN 23 23 GLN 24 24 GLN 25 25 GLN 26 26 GLN 27 27 GLN 28 28 GLN 29 29 GLN 30 30 GLN 31 31 GLN 32 32 GLN 33 33 GLN 34 34 GLN 35 35 GLN 36 36 GLN 37 37 GLN 38 38 GLN 39 39 GLN 40 40 GLN 41 41 GLN 42 42 GLN 43 43 GLN 44 44 GLN 45 45 PRO 46 46 PRO 47 47 PRO 48 48 PRO 49 49 PRO 50 50 PRO 51 51 PRO 52 52 PRO 53 53 PRO 54 54 PRO 55 55 PRO 56 56 GLN 57 57 LEU 58 58 PRO 59 59 GLN 60 60 PRO 61 61 PRO 62 62 PRO 63 63 GLN 64 64 ALA 65 65 GLN 66 66 PRO 67 67 LEU 68 68 LEU 69 69 PRO 70 70 GLN 71 71 PRO 72 72 GLN 73 73 PRO 74 74 PRO 75 75 PRO 76 76 PRO 77 77 PRO 78 78 PRO 79 79 PRO 80 80 PRO 81 81 PRO 82 82 PRO 83 83 GLY 84 84 PRO 85 85 ALA 86 86 VAL 87 87 ALA 88 88 GLU 89 89 GLU 90 90 PRO 91 91 LEU 92 92 HIS 93 93 ARG 94 94 PRO 95 95 LYS 96 96 LYS 97 97 TRP 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 _Gene_mnemonic $Httex1_25Q Human 9606 Eukaryota Metazoa Homo sapiens Huntingtin 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 $Httex1_25Q 'recombinant technology' . Escherichia coli . pet28 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_SampleHttex1_25Q _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Httex1_25Q 100 uM '[U-100% 13C; U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ 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 700 _Details HDIII save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $SampleHttex1_25Q save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $SampleHttex1_25Q save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $SampleHttex1_25Q save_ save_3D_HNCACO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACO' _Sample_label $SampleHttex1_25Q save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $SampleHttex1_25Q save_ ####################### # Sample conditions # ####################### save_sample_conditionsHttex1_25Qx1_ _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150 . mM pH 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 45.98075683 internal indirect . . . 0.25144953 water H 1 protons ppm 5.018 internal direct . . . 1 water N 15 protons ppm 119.833635 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCACB' '3D HNCACO' '3D CBCA(CO)NH' stop_ loop_ _Sample_label $SampleHttex1_25Q stop_ _Sample_conditions_label $sample_conditionsHttex1_25Qx1_ _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Htt monomer' _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 1 1 GLY C C 177.913 . . 2 1 1 GLY CA C 43.142 . . 3 2 2 HIS H H 8.918 . . 4 2 2 HIS C C 174.456 . . 5 2 2 HIS CA C 55.669 . . 6 2 2 HIS CB C 29.164 . . 7 2 2 HIS N N 118.245 . . 8 3 3 MET H H 8.714 . . 9 3 3 MET C C 175.981 . . 10 3 3 MET CA C 55.776 . . 11 3 3 MET CB C 32.764 . . 12 3 3 MET N N 122.906 . . 13 4 4 ALA H H 8.590 . . 14 4 4 ALA C C 178.140 . . 15 4 4 ALA CA C 52.849 . . 16 4 4 ALA CB C 19.040 . . 17 4 4 ALA N N 126.282 . . 18 5 5 THR H H 8.218 . . 19 5 5 THR C C 174.814 . . 20 5 5 THR CA C 62.725 . . 21 5 5 THR CB C 69.627 . . 22 5 5 THR N N 114.848 . . 23 6 6 LEU H H 8.348 . . 24 6 6 LEU C C 177.835 . . 25 6 6 LEU CA C 55.987 . . 26 6 6 LEU CB C 41.982 . . 27 6 6 LEU N N 124.242 . . 28 8 8 LYS H H 8.334 . . 29 8 8 LYS C C 177.055 . . 30 8 8 LYS N N 120.566 . . 31 9 9 LEU H H 8.271 . . 32 9 9 LEU C C 176.940 . . 33 9 9 LEU CA C 63.126 . . 34 9 9 LEU CB C 42.053 . . 35 9 9 LEU N N 122.014 . . 36 10 10 MET H H 8.357 . . 37 10 10 MET C C 176.989 . . 38 10 10 MET CA C 57.466 . . 39 10 10 MET CB C 29.248 . . 40 10 10 MET N N 121.389 . . 41 11 11 LYS H H 8.260 . . 42 11 11 LYS C C 177.172 . . 43 11 11 LYS CA C 57.148 . . 44 11 11 LYS CB C 32.623 . . 45 11 11 LYS N N 121.758 . . 46 12 12 ALA H H 8.205 . . 47 12 12 ALA C C 178.376 . . 48 12 12 ALA CA C 53.368 . . 49 12 12 ALA CB C 18.605 . . 50 12 12 ALA N N 124.111 . . 51 13 13 PHE H H 8.203 . . 52 13 13 PHE C C 176.394 . . 53 13 13 PHE CA C 58.827 . . 54 13 13 PHE CB C 39.196 . . 55 13 13 PHE N N 119.419 . . 56 14 14 GLU H H 8.238 . . 57 14 14 GLU C C 176.628 . . 58 14 14 GLU CA C 56.769 . . 59 14 14 GLU CB C 29.315 . . 60 14 14 GLU N N 121.375 . . 61 15 15 SER H H 8.295 . . 62 15 15 SER C C 175.067 . . 63 15 15 SER CA C 59.022 . . 64 15 15 SER CB C 63.608 . . 65 15 15 SER N N 116.620 . . 66 16 16 LEU C C 177.392 . . 67 17 17 LYS H H 8.184 . . 68 17 17 LYS C C 178.056 . . 69 17 17 LYS CA C 57.657 . . 70 17 17 LYS CB C 32.544 . . 71 17 17 LYS N N 122.483 . . 72 18 18 SER H H 8.260 . . 73 18 18 SER CA C 59.745 . . 74 18 18 SER CB C 63.324 . . 75 18 18 SER N N 116.136 . . 76 19 19 PHE H H 8.338 . . 77 19 19 PHE C C 177.084 . . 78 19 19 PHE CA C 60.219 . . 79 19 19 PHE CB C 39.090 . . 80 19 19 PHE N N 123.000 . . 81 20 20 GLN H H 8.455 . . 82 20 20 GLN C C 177.640 . . 83 20 20 GLN CA C 57.787 . . 84 20 20 GLN CB C 28.595 . . 85 20 20 GLN N N 119.958 . . 86 21 21 GLN H H 8.247 . . 87 21 21 GLN C C 177.709 . . 88 21 21 GLN CA C 57.548 . . 89 21 21 GLN CB C 28.513 . . 90 21 21 GLN N N 120.074 . . 91 22 22 GLN H H 8.278 . . 92 22 22 GLN C C 176.720 . . 93 22 22 GLN CA C 56.505 . . 94 22 22 GLN CB C 28.922 . . 95 22 22 GLN N N 120.354 . . 96 23 23 GLN H H 8.453 . . 97 23 23 GLN C C 175.937 . . 98 23 23 GLN CA C 56.398 . . 99 23 23 GLN CB C 29.076 . . 100 23 23 GLN N N 121.430 . . 101 24 24 GLN H H 8.427 . . 102 24 24 GLN CA C 56.151 . . 103 24 24 GLN CB C 28.713 . . 104 24 24 GLN N N 121.207 . . 105 42 42 GLN C C 176.757 . . 106 43 43 GLN H H 8.385 . . 107 43 43 GLN C C 176.664 . . 108 43 43 GLN CA C 47.753 . . 109 43 43 GLN CB C 28.953 . . 110 43 43 GLN N N 120.854 . . 111 44 44 GLN H H 8.357 . . 112 44 44 GLN C C 177.277 . . 113 44 44 GLN CA C 55.925 . . 114 44 44 GLN CB C 32.245 . . 115 44 44 GLN N N 121.123 . . 116 55 55 PRO C C 177.493 . . 117 56 56 GLN H H 8.398 . . 118 56 56 GLN C C 176.015 . . 119 56 56 GLN N N 120.341 . . 120 57 57 LEU H H 8.568 . . 121 57 57 LEU N N 123.383 . . 122 62 62 PRO C C 176.812 . . 123 62 62 PRO CA C 62.859 . . 124 62 62 PRO CB C 32.002 . . 125 63 63 GLN H H 8.539 . . 126 63 63 GLN C C 175.711 . . 127 63 63 GLN CA C 55.488 . . 128 63 63 GLN CB C 29.593 . . 129 63 63 GLN N N 120.843 . . 130 64 64 ALA H H 8.512 . . 131 64 64 ALA C C 177.457 . . 132 64 64 ALA CA C 52.455 . . 133 64 64 ALA CB C 19.198 . . 134 64 64 ALA N N 126.267 . . 135 65 65 GLN H H 8.491 . . 136 65 65 GLN N N 123.713 . . 137 66 66 PRO C C 176.475 . . 138 66 66 PRO CA C 62.945 . . 139 66 66 PRO CB C 32.116 . . 140 67 67 LEU H H 8.446 . . 141 67 67 LEU C C 177.126 . . 142 67 67 LEU CA C 55.105 . . 143 67 67 LEU CB C 42.123 . . 144 67 67 LEU N N 122.760 . . 145 68 68 LEU H H 8.337 . . 146 68 68 LEU C C 174.997 . . 147 68 68 LEU N N 125.129 . . 148 69 69 PRO C C 176.608 . . 149 69 69 PRO CA C 62.979 . . 150 69 69 PRO CB C 32.079 . . 151 70 70 GLN H H 8.621 . . 152 70 70 GLN C C 173.609 . . 153 70 70 GLN CA C 53.398 . . 154 70 70 GLN CB C 28.965 . . 155 70 70 GLN N N 122.245 . . 156 71 71 PRO C C 176.633 . . 157 71 71 PRO CA C 62.803 . . 158 71 71 PRO CB C 31.997 . . 159 72 72 GLN H H 8.576 . . 160 72 72 GLN C C 173.646 . . 161 72 72 GLN CA C 53.354 . . 162 72 72 GLN CB C 28.973 . . 163 72 72 GLN N N 122.079 . . 164 82 82 PRO C C 177.217 . . 165 82 82 PRO CA C 63.046 . . 166 82 82 PRO CB C 32.108 . . 167 83 83 GLY H H 8.344 . . 168 83 83 GLY C C 171.543 . . 169 83 83 GLY CA C 44.383 . . 170 83 83 GLY N N 109.285 . . 171 84 84 PRO C C 176.702 . . 172 84 84 PRO CA C 62.909 . . 173 84 84 PRO CB C 32.095 . . 174 85 85 ALA H H 8.499 . . 175 85 85 ALA C C 177.896 . . 176 85 85 ALA CA C 52.450 . . 177 85 85 ALA CB C 18.952 . . 178 85 85 ALA N N 124.566 . . 179 86 86 VAL H H 8.211 . . 180 86 86 VAL C C 175.908 . . 181 86 86 VAL CA C 62.094 . . 182 86 86 VAL CB C 32.853 . . 183 86 86 VAL N N 120.350 . . 184 87 87 ALA H H 8.469 . . 185 87 87 ALA C C 177.475 . . 186 87 87 ALA CA C 52.393 . . 187 87 87 ALA CB C 19.152 . . 188 87 87 ALA N N 128.156 . . 189 88 88 GLU H H 8.496 . . 190 88 88 GLU C C 175.333 . . 191 88 88 GLU CA C 54.979 . . 192 88 88 GLU CB C 29.330 . . 193 88 88 GLU N N 121.195 . . 194 89 89 GLU H H 8.491 . . 195 89 89 GLU C C 174.326 . . 196 89 89 GLU CA C 54.158 . . 197 89 89 GLU CB C 28.723 . . 198 89 89 GLU N N 123.695 . . 199 91 91 LEU H H 8.507 . . 200 91 91 LEU C C 177.322 . . 201 91 91 LEU CA C 55.436 . . 202 91 91 LEU CB C 42.170 . . 203 91 91 LEU N N 126.013 . . 204 92 92 HIS H H 8.539 . . 205 92 92 HIS C C 173.951 . . 206 92 92 HIS CA C 54.766 . . 207 92 92 HIS CB C 28.718 . . 208 92 92 HIS N N 118.793 . . 209 93 93 ARG H H 8.446 . . 210 93 93 ARG CA C 54.177 . . 211 93 93 ARG CB C 30.029 . . 212 93 93 ARG N N 123.802 . . 213 94 94 PRO C C 176.405 . . 214 94 94 PRO CA C 62.912 . . 215 94 94 PRO CB C 32.160 . . 216 95 95 LYS H H 8.471 . . 217 95 95 LYS C C 176.086 . . 218 95 95 LYS CA C 56.327 . . 219 95 95 LYS CB C 33.130 . . 220 95 95 LYS N N 122.293 . . 221 96 96 LYS H H 8.254 . . 222 96 96 LYS C C 175.044 . . 223 96 96 LYS CA C 56.093 . . 224 96 96 LYS CB C 33.254 . . 225 96 96 LYS N N 123.607 . . 226 97 97 TRP H H 7.850 . . 227 97 97 TRP C C 172.455 . . 228 97 97 TRP CA C 58.502 . . 229 97 97 TRP CB C 29.911 . . 230 97 97 TRP N N 127.594 . . stop_ save_