data_27715 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Androgen Receptor (AR) polyQ-derived peptide L4Q12 ; _BMRB_accession_number 27715 _BMRB_flat_file_name bmr27715.str _Entry_type original _Submission_date 2018-12-05 _Accession_date 2018-12-05 _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 Salvatella Xavier . . 2 Escobedo Albert . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 75 "13C chemical shifts" 52 "15N chemical shifts" 28 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-06-13 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 27713 L4Q4 27714 L4Q8 27716 L4Q16 27717 L4Q20 stop_ _Original_release_date 2018-12-05 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Side chain to main chain hydrogen bonds stabilize a polyglutamine helix in a transcription factor. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31048691 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Escobedo Albert . . 2 Topal Busra . . 3 Kunze Micha . . 4 Aranda Juan . . 5 Chiesa Giulio . . 6 Mungianu Daniele . . 7 Bernardo-Seisdedos Ganeko . . 8 Eftekharzadeh Bahareh . . 9 Gairi Margarida . . 10 Pierattelli Roberta . . 11 Felli Isabella C. . 12 Diercks Tammo . . 13 Millet Oscar . . 14 Garcia Jesus . . 15 Orozco Modesto . . 16 Crehuet Ramon . . 17 Lindorff-Larsen Kresten . . 18 Salvatella Xavier . . stop_ _Journal_abbreviation 'Nat. Commun.' _Journal_name_full 'Nature communications' _Journal_volume 10 _Journal_issue 1 _Journal_ISSN 2041-1723 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2034 _Page_last 2034 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name L4Q12 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label L4Q12 $L4Q12 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_L4Q12 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common L4Q12 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 24 _Mol_residue_sequence ; KKPGASLLLLQQQQQQQQQQ QQKK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 LYS 2 2 LYS 3 3 PRO 4 4 GLY 5 5 ALA 6 6 SER 7 7 LEU 8 8 LEU 9 9 LEU 10 10 LEU 11 11 GLN 12 12 GLN 13 13 GLN 14 14 GLN 15 15 GLN 16 16 GLN 17 17 GLN 18 18 GLN 19 19 GLN 20 20 GLN 21 21 GLN 22 22 GLN 23 23 LYS 24 24 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 $L4Q12 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 $L4Q12 'recombinant technology' . Escherichia coli . pDEST17 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 $L4Q12 100 uM '[U-95% 13C; U-95% 15N]' DSS 10 uM 'natural abundance' 'sodium phosphate' 20 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_ save_CcpNmr_Analysis _Saveframe_category software _Name CcpNmr_Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _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_HCACO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HN(CO)CACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $sample_1 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)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' 0.09 . M pH 7.4 . pH pressure 1 . atm temperature 278 . 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 internal direct . . . 1 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 HNCO' '3D HCACO' '3D HN(CO)CA' '3D HN(CO)CACB' '3D C(CO)NH' '3D H(CCO)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 L4Q12 _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 4 4 GLY H H 8.679 0.000 1 2 4 4 GLY N N 121.848 0.000 1 3 5 5 ALA H H 8.345 0.000 1 4 5 5 ALA N N 111.956 0.000 1 5 6 6 SER H H 8.524 0.000 1 6 6 6 SER C C 175.395 0.000 1 7 6 6 SER CA C 58.993 0.000 1 8 6 6 SER CB C 63.290 0.000 1 9 6 6 SER N N 115.258 0.000 1 10 7 7 LEU H H 8.323 0.002 1 11 7 7 LEU C C 178.239 0.000 1 12 7 7 LEU CA C 56.525 0.000 1 13 7 7 LEU CB C 41.798 0.000 1 14 7 7 LEU N N 112.672 0.020 1 15 8 8 LEU H H 8.067 0.002 1 16 8 8 LEU C C 178.334 0.000 1 17 8 8 LEU CA C 56.523 0.000 1 18 8 8 LEU CB C 41.872 0.000 1 19 8 8 LEU N N 121.076 0.001 1 20 9 9 LEU H H 7.969 0.001 1 21 9 9 LEU C C 178.566 0.000 1 22 9 9 LEU CA C 56.529 0.000 1 23 9 9 LEU CB C 41.779 0.000 1 24 9 9 LEU N N 121.358 0.012 1 25 10 10 LEU H H 8.056 0.004 1 26 10 10 LEU C C 178.819 0.000 1 27 10 10 LEU CA C 56.746 0.000 1 28 10 10 LEU CB C 41.762 0.000 1 29 10 10 LEU N N 121.253 0.001 1 30 11 11 GLN H H 8.311 0.001 1 31 11 11 GLN HB2 H 2.129 0.000 1 32 11 11 GLN HG2 H 2.394 0.000 2 33 11 11 GLN HG3 H 2.484 0.000 2 34 11 11 GLN HE21 H 7.616 0.001 1 35 11 11 GLN HE22 H 6.900 0.000 1 36 11 11 GLN C C 177.755 0.000 1 37 11 11 GLN CA C 57.487 0.000 1 38 11 11 GLN CB C 28.725 0.000 1 39 11 11 GLN N N 119.681 0.011 1 40 12 12 GLN H H 8.353 0.002 1 41 12 12 GLN HE21 H 7.614 0.000 1 42 12 12 GLN HE22 H 6.898 0.000 1 43 12 12 GLN C C 177.687 0.000 1 44 12 12 GLN CA C 57.607 0.000 1 45 12 12 GLN CB C 28.770 0.000 1 46 12 12 GLN N N 120.441 0.004 1 47 13 13 GLN H H 8.434 0.001 1 48 13 13 GLN HB2 H 2.142 0.000 1 49 13 13 GLN HG2 H 2.393 0.000 2 50 13 13 GLN HG3 H 2.502 0.000 2 51 13 13 GLN HE21 H 7.618 0.003 1 52 13 13 GLN HE22 H 6.906 0.000 1 53 13 13 GLN C C 177.622 0.000 1 54 13 13 GLN CA C 57.504 0.000 1 55 13 13 GLN CB C 28.746 0.000 1 56 13 13 GLN N N 120.451 0.007 1 57 13 13 GLN NE2 N 112.141 0.000 1 58 14 14 GLN H H 8.402 0.000 1 59 14 14 GLN HB2 H 2.133 0.000 1 60 14 14 GLN HG2 H 2.410 0.000 2 61 14 14 GLN HG3 H 2.484 0.000 2 62 14 14 GLN HE21 H 7.621 0.002 1 63 14 14 GLN HE22 H 6.934 0.000 1 64 14 14 GLN C C 177.388 0.000 1 65 14 14 GLN CA C 57.314 0.000 1 66 14 14 GLN CB C 28.739 0.000 1 67 14 14 GLN N N 120.402 0.000 1 68 15 15 GLN H H 8.346 0.000 1 69 15 15 GLN HB2 H 2.112 0.000 1 70 15 15 GLN HG2 H 2.431 0.000 1 71 15 15 GLN HE21 H 7.622 0.001 1 72 15 15 GLN HE22 H 6.945 0.000 1 73 15 15 GLN C C 177.202 0.000 1 74 15 15 GLN CA C 57.232 0.000 1 75 15 15 GLN CB C 28.744 0.000 1 76 15 15 GLN N N 120.475 0.007 1 77 16 16 GLN H H 8.347 0.001 1 78 16 16 GLN HB2 H 2.105 0.000 1 79 16 16 GLN HG2 H 2.429 0.000 1 80 16 16 GLN HE21 H 7.624 0.001 1 81 16 16 GLN HE22 H 6.949 0.000 1 82 16 16 GLN C C 177.087 0.000 1 83 16 16 GLN CA C 57.080 0.000 1 84 16 16 GLN CB C 28.773 0.000 1 85 16 16 GLN N N 120.475 0.007 1 86 17 17 GLN H H 8.357 0.000 1 87 17 17 GLN HB2 H 2.106 0.000 1 88 17 17 GLN HG2 H 2.430 0.000 1 89 17 17 GLN HE21 H 7.624 0.001 1 90 17 17 GLN HE22 H 6.948 0.000 1 91 17 17 GLN C C 176.995 0.000 1 92 17 17 GLN CA C 56.930 0.000 1 93 17 17 GLN CB C 28.878 0.000 1 94 17 17 GLN N N 120.555 0.004 1 95 17 17 GLN NE2 N 112.564 0.000 1 96 18 18 GLN H H 8.374 0.002 1 97 18 18 GLN HB2 H 2.067 0.000 2 98 18 18 GLN HB3 H 2.133 0.000 2 99 18 18 GLN HG2 H 2.428 0.000 1 100 18 18 GLN HE21 H 7.629 0.000 1 101 18 18 GLN HE22 H 6.958 0.000 1 102 18 18 GLN C C 176.872 0.000 1 103 18 18 GLN CA C 56.744 0.000 1 104 18 18 GLN CB C 28.973 0.000 1 105 18 18 GLN N N 120.596 0.004 1 106 18 18 GLN NE2 N 112.678 0.000 1 107 19 19 GLN H H 8.401 0.001 1 108 19 19 GLN HB2 H 2.128 0.000 2 109 19 19 GLN HB3 H 2.054 0.000 2 110 19 19 GLN HG2 H 2.428 0.000 1 111 19 19 GLN HE21 H 7.633 0.003 1 112 19 19 GLN HE22 H 6.968 0.000 1 113 19 19 GLN C C 176.656 0.000 1 114 19 19 GLN CA C 56.533 0.000 1 115 19 19 GLN CB C 29.074 0.000 1 116 19 19 GLN N N 120.699 0.004 1 117 19 19 GLN NE2 N 112.773 0.000 1 118 20 20 GLN H H 8.415 0.001 1 119 20 20 GLN HB2 H 2.128 0.000 2 120 20 20 GLN HB3 H 2.054 0.000 2 121 20 20 GLN HG2 H 2.413 0.000 1 122 20 20 GLN HE21 H 7.643 0.002 1 123 20 20 GLN HE22 H 6.983 0.000 1 124 20 20 GLN C C 176.357 0.000 1 125 20 20 GLN CA C 56.238 0.000 1 126 20 20 GLN CB C 29.189 0.000 1 127 20 20 GLN N N 120.848 0.000 1 128 20 20 GLN NE2 N 112.903 0.000 1 129 21 21 GLN H H 8.427 0.003 1 130 21 21 GLN HB2 H 2.111 0.000 2 131 21 21 GLN HB3 H 2.005 0.000 2 132 21 21 GLN HG2 H 2.400 0.000 1 133 21 21 GLN HE21 H 7.658 0.000 1 134 21 21 GLN HE22 H 6.985 0.000 1 135 21 21 GLN C C 176.076 0.000 1 136 21 21 GLN CA C 55.993 0.000 1 137 21 21 GLN CB C 29.323 0.000 1 138 21 21 GLN N N 121.075 0.003 1 139 21 21 GLN NE2 N 112.994 0.000 1 140 22 22 GLN H H 8.463 0.000 1 141 22 22 GLN HB2 H 2.095 0.000 2 142 22 22 GLN HB3 H 1.992 0.000 2 143 22 22 GLN HG2 H 2.395 0.000 1 144 22 22 GLN HE21 H 7.674 0.001 1 145 22 22 GLN HE22 H 6.983 0.000 1 146 22 22 GLN C C 175.836 0.000 1 147 22 22 GLN CA C 55.859 0.000 1 148 22 22 GLN CB C 29.407 0.000 1 149 22 22 GLN N N 121.794 0.007 1 150 22 22 GLN NE2 N 113.133 0.000 1 151 23 23 LYS H H 8.479 0.002 1 152 23 23 LYS C C 175.640 0.000 1 153 23 23 LYS N N 112.160 0.005 1 154 24 24 LYS H H 8.195 0.000 1 155 24 24 LYS N N 117.118 0.000 1 stop_ save_