data_16479 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and 13C resonance assignments of a guanine sensing riboswitch's terminator hairpin ; _BMRB_accession_number 16479 _BMRB_flat_file_name bmr16479.str _Entry_type original _Submission_date 2009-09-04 _Accession_date 2009-09-04 _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 Ottink Otmar M. . 2 Westerweele Ivo M. . 3 Nelissen Frank H.T. . 4 Tessari Marco . . 5 Heus Hans A. . 6 Wijmenga Sybren S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 119 "13C chemical shifts" 90 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-18 update BMRB 'complete entry citation' 2010-03-15 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '(1)H and (13)C resonance assignments of a guanine sensing riboswitch's terminator hairpin.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20204714 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ottink Otmar M. . 2 Westerweele Ivo M. . 3 Tesssari Marco . . 4 Nelissen Frank H.T. . 5 Heus Hans A. . 6 Wijmenga Sybren S. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 4 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 89 _Page_last 91 _Year 2010 _Details . loop_ _Keyword 'Gene regulation' mRNA 'Resonance assignment' Riboswitch 'Transcription termination' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'G-riboswitch terminator hairpin' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'subunit 1' $G-riboswitch_terminator_hairpin 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_G-riboswitch_terminator_hairpin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common G-riboswitch_terminator_hairpin _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 35 _Mol_residue_sequence ; GGCAUUGCUUGCUCUUUAUU UGAGCGGGCAAUGCC ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 121 G 2 122 G 3 123 C 4 124 A 5 125 U 6 126 U 7 127 G 8 128 C 9 129 U 10 130 U 11 131 G 12 132 C 13 133 U 14 134 C 15 135 U 16 136 U 17 137 U 18 138 A 19 139 U 20 140 U 21 141 U 22 142 G 23 143 A 24 144 G 25 145 C 26 146 G 27 147 G 28 148 G 29 149 C 30 150 A 31 151 A 32 152 U 33 153 G 34 154 C 35 155 C 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 $G-riboswitch_terminator_hairpin 'Bacillus subtilis' 1423 Bacteria . Bacillus subtilis 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 $G-riboswitch_terminator_hairpin 'recombinant technology' . Escherichia coli . pUC18 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 $G-riboswitch_terminator_hairpin 0.44 mM 'natural abundance' D2O 7 % 'natural abundance' H2O 93 % 'natural abundance' 'NaPhosphate buffer (ph 6.7)' 10 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $G-riboswitch_terminator_hairpin 0.44 mM 'natural abundance' D2O 100 % 'natural abundance' 'NaPhosphate buffer (ph 6.7)' 10 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_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 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' 10 . mM pH 6.7 . pH pressure 1 . atm temperature 288 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_set _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 4.868 internal indirect . . . 0.251449530 water H 1 protons ppm 4.868 internal direct . . . 1 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-1H NOESY' '2D DQF-COSY' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_set _Mol_system_component_name 'subunit 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 1 121 1 G H1' H 5.786 0.0009 1 2 121 1 G H2' H 4.927 0.0050 1 3 121 1 G H8 H 8.133 0.0004 1 4 121 1 G C1' C 91.48 0.0050 1 5 121 1 G C8 C 139.1 0.0050 1 6 122 2 G H1 H 13.30 0.0014 1 7 122 2 G H1' H 5.898 0.0011 1 8 122 2 G H8 H 7.616 0.0015 1 9 122 2 G C1' C 92.92 0.0050 1 10 122 2 G C8 C 136.8 0.0050 1 11 123 3 C H1' H 5.506 0.0013 1 12 123 3 C H5 H 5.272 0.0029 1 13 123 3 C H6 H 7.680 0.0037 1 14 123 3 C C1' C 94.20 0.0050 5 15 123 3 C C5 C 97.46 0.0050 1 16 123 3 C C6 C 140.6 0.0050 1 17 124 4 A H1' H 5.938 0.0007 1 18 124 4 A H2 H 7.283 0.0018 1 19 124 4 A H8 H 8.016 0.0047 1 20 124 4 A C1' C 93.20 0.0050 1 21 124 4 A C2 C 152.9 0.0050 1 22 124 4 A C8 C 139.6 0.0050 1 23 125 5 U H1' H 5.444 0.0010 1 24 125 5 U H3 H 14.06 0.0008 1 25 125 5 U H5 H 5.016 0.0007 1 26 125 5 U H6 H 7.620 0.0020 1 27 125 5 U C1' C 93.60 0.0050 1 28 125 5 U C6 C 141.5 0.0050 1 29 126 6 U H1' H 5.608 0.0010 1 30 126 6 U H3 H 13.18 0.0011 1 31 126 6 U H5 H 5.492 0.0021 1 32 126 6 U H6 H 7.917 0.0013 1 33 126 6 U C1' C 93.20 0.0050 1 34 126 6 U C5 C 103.8 0.0050 1 35 126 6 U C6 C 142.5 0.0050 5 36 127 7 G H1 H 12.43 0.0004 1 37 127 7 G H1' H 5.749 0.0006 1 38 127 7 G H8 H 7.739 0.0012 1 39 127 7 G C1' C 93.36 0.0050 1 40 127 7 G C8 C 136.3 0.0050 1 41 128 8 C H1' H 5.430 0.0010 1 42 128 8 C H5 H 5.115 0.0028 1 43 128 8 C H6 H 7.538 0.0010 1 44 128 8 C C5 C 97.11 0.0050 1 45 128 8 C C6 C 140.6 0.0050 1 46 129 9 U H1' H 5.601 0.0018 1 47 129 9 U H3 H 11.68 0.0019 1 48 129 9 U H5 H 5.668 0.0014 1 49 129 9 U H6 H 7.787 0.0014 1 50 129 9 U C1' C 94.64 0.0050 1 51 129 9 U C5 C 105.0 0.0050 5 52 129 9 U C6 C 141.1 0.0050 1 53 130 10 U H1' H 5.691 0.0009 1 54 130 10 U H2' H 4.322 0.0050 1 55 130 10 U H3 H 11.76 0.0012 1 56 130 10 U H5 H 5.639 0.0012 1 57 130 10 U H6 H 7.918 0.0029 1 58 130 10 U C1' C 92.63 0.0050 5 59 130 10 U C5 C 104.7 0.0050 1 60 130 10 U C6 C 141.9 0.0050 5 61 131 11 G H1 H 12.83 0.0005 1 62 131 11 G H1' H 5.698 0.0013 1 63 131 11 G H8 H 7.965 0.0018 1 64 131 11 G C1' C 92.66 0.0050 5 65 131 11 G C8 C 137.7 0.0050 1 66 132 12 C H1' H 5.508 0.0008 1 67 132 12 C H5 H 5.229 0.0011 1 68 132 12 C H6 H 7.710 0.0019 1 69 132 12 C C1' C 92.66 0.0050 5 70 132 12 C C5 C 97.07 0.0050 1 71 132 12 C C6 C 141.3 0.0050 5 72 133 13 U H1' H 5.546 0.0029 1 73 133 13 U H3 H 13.89 0.0010 1 74 133 13 U H5 H 5.392 0.0005 1 75 133 13 U H6 H 7.933 0.0016 1 76 133 13 U C1' C 94.02 0.0050 1 77 133 13 U C5 C 103.2 0.0050 1 78 133 13 U C6 C 142.3 0.0050 1 79 134 14 C H5 H 5.598 0.0014 1 80 134 14 C H6 H 7.701 0.0007 1 81 134 14 C C5 C 97.66 0.0050 1 82 134 14 C C6 C 141.8 0.0050 5 83 135 15 U H1' H 5.533 0.0005 1 84 135 15 U H5 H 5.572 0.0012 1 85 135 15 U H6 H 7.738 0.0036 1 86 135 15 U C1' C 93.71 0.0050 1 87 135 15 U C5 C 104.8 0.0050 1 88 135 15 U C6 C 140.9 0.0050 1 89 136 16 U H1' H 5.488 0.0009 1 90 136 16 U H2' H 4.165 0.0050 1 91 136 16 U H5 H 5.545 0.0020 1 92 136 16 U H6 H 7.750 0.0013 1 93 136 16 U C1' C 92.75 0.0050 1 94 136 16 U C5 C 104.0 0.0050 1 95 136 16 U C6 C 142.4 0.0050 1 96 137 17 U H1' H 5.552 0.0012 1 97 137 17 U H2' H 4.069 0.0050 1 98 137 17 U H5 H 5.672 0.0010 1 99 137 17 U H6 H 7.598 0.0013 1 100 137 17 U C1' C 89.97 0.0050 1 101 137 17 U C5 C 105.1 0.0050 5 102 137 17 U C6 C 143.6 0.0050 1 103 138 18 A H1' H 6.003 0.0007 1 104 138 18 A H2 H 8.104 0.0013 1 105 138 18 A H2' H 4.847 0.0050 1 106 138 18 A H8 H 8.264 0.0006 1 107 138 18 A C1' C 90.31 0.0050 1 108 138 18 A C2 C 155.4 0.0050 1 109 138 18 A C8 C 142.6 0.0050 1 110 139 19 U H1' H 5.979 0.0010 1 111 139 19 U H2' H 4.404 0.0050 1 112 139 19 U H5 H 5.870 0.0011 1 113 139 19 U H6 H 7.838 0.0011 1 114 139 19 U C1' C 90.58 0.0050 1 115 139 19 U C5 C 105.4 0.0050 1 116 139 19 U C6 C 144.1 0.0050 1 117 140 20 U H1' H 5.840 0.0018 1 118 140 20 U H2' H 4.363 0.0050 1 119 140 20 U H5 H 5.804 0.0012 1 120 140 20 U H6 H 7.770 0.0015 1 121 140 20 U C1' C 90.84 0.0050 1 122 140 20 U C5 C 105.1 0.0050 1 123 140 20 U C6 C 143.8 0.0050 1 124 141 21 U H1' H 5.450 0.0014 1 125 141 21 U H2' H 4.592 0.0050 1 126 141 21 U H5 H 5.834 0.0013 1 127 141 21 U H6 H 7.859 0.0009 1 128 141 21 U C1' C 93.50 0.0050 1 129 141 21 U C5 C 104.4 0.0050 1 130 141 21 U C6 C 143.3 0.0050 1 131 142 22 G H1 H 12.24 0.0050 1 132 142 22 G H1' H 5.767 0.0005 1 133 142 22 G H2' H 4.697 0.0050 1 134 142 22 G H8 H 7.759 0.0005 1 135 142 22 G C1' C 91.92 0.0050 1 136 142 22 G C8 C 136.8 0.0050 1 137 143 23 A H1' H 5.974 0.0013 1 138 143 23 A H2 H 7.427 0.0006 1 139 143 23 A H8 H 7.718 0.0011 1 140 143 23 A C1' C 93.27 0.0050 1 141 143 23 A C2 C 153.3 0.0050 1 142 143 23 A C8 C 139.6 0.0050 1 143 144 24 G H1 H 13.34 0.0007 1 144 144 24 G H1' H 5.688 0.0005 1 145 144 24 G H8 H 7.242 0.0007 1 146 144 24 G C1' C 92.22 0.0050 5 147 144 24 G C8 C 135.8 0.0050 1 148 145 25 C H1' H 5.592 0.0005 1 149 145 25 C H5 H 5.156 0.0011 1 150 145 25 C H6 H 7.523 0.0007 1 151 145 25 C C1' C 93.17 0.0050 1 152 145 25 C C5 C 97.35 0.0050 1 153 145 25 C C6 C 140.5 0.0050 1 154 146 26 G H1 H 10.21 0.0022 1 155 146 26 G H1' H 5.781 0.0025 1 156 146 26 G H8 H 7.556 0.0017 1 157 146 26 G C1' C 93.28 0.0050 1 158 146 26 G C8 C 137.6 0.0050 1 159 147 27 G H1 H 10.99 0.0008 1 160 147 27 G H1' H 5.750 0.0015 1 161 147 27 G H8 H 7.044 0.0013 1 162 147 27 G C1' C 92.57 0.0050 1 163 147 27 G C8 C 136.8 0.0050 1 164 148 28 G H1 H 13.22 0.0036 1 165 148 28 G H1' H 5.498 0.0004 1 166 148 28 G H8 H 7.218 0.0013 1 167 148 28 G C1' C 93.76 0.0050 1 168 148 28 G C8 C 136.0 0.0050 1 169 149 29 C H1' H 5.749 0.0050 1 170 149 29 C H5 H 5.206 0.0018 1 171 149 29 C H6 H 7.612 0.0014 1 172 149 29 C C5 C 97.41 0.0050 1 173 149 29 C C6 C 140.7 0.0050 1 174 150 30 A H1' H 5.863 0.0010 1 175 150 30 A H2 H 6.665 0.0009 1 176 150 30 A H8 H 7.982 0.0011 1 177 150 30 A C1' C 93.11 0.0050 1 178 150 30 A C2 C 152.0 0.0050 1 179 150 30 A C8 C 139.6 0.0050 1 180 151 31 A H1' H 5.880 0.0011 1 181 151 31 A H2 H 7.640 0.0028 1 182 151 31 A H8 H 7.858 0.0013 1 183 151 31 A C1' C 92.68 0.0050 1 184 151 31 A C2 C 153.8 0.0050 1 185 151 31 A C8 C 139.3 0.0050 1 186 152 32 U H1' H 5.427 0.0018 1 187 152 32 U H3 H 13.43 0.0004 1 188 152 32 U H5 H 5.008 0.0007 1 189 152 32 U H6 H 7.564 0.0013 1 190 152 32 U C1' C 92.96 0.0050 1 191 152 32 U C6 C 140.7 0.0050 1 192 153 33 G H1 H 12.52 0.0008 1 193 153 33 G H1' H 5.783 0.0016 1 194 153 33 G H8 H 7.673 0.0009 1 195 153 33 G C1' C 92.67 0.0050 1 196 153 33 G C8 C 136.1 0.0050 1 197 154 34 C H1' H 5.474 0.0010 1 198 154 34 C H5 H 5.186 0.0004 1 199 154 34 C H6 H 7.668 0.0007 1 200 154 34 C C1' C 94.03 0.0050 1 201 154 34 C C5 C 96.97 0.0050 1 202 154 34 C C6 C 141.1 0.0050 1 203 155 35 C H1' H 5.731 0.0005 1 204 155 35 C H2' H 3.983 0.0050 1 205 155 35 C H5 H 5.485 0.0027 1 206 155 35 C H6 H 7.646 0.0005 1 207 155 35 C C1' C 92.97 0.0050 1 208 155 35 C C5 C 98.20 0.0050 1 209 155 35 C C6 C 141.7 0.0050 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 14 69 '35,60' '51,101' '58,64,146' '71,82' stop_ save_