data_5705 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N resonance assignment of an RNA UUCG Tetraloop ; _BMRB_accession_number 5705 _BMRB_flat_file_name bmr5705.str _Entry_type new _Submission_date 2003-02-21 _Accession_date 2003-02-21 _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 Furtig Boris . . 2 Richter Christian . . 3 Bermel Wolfgang . . 4 Schwalbe Harald . . 5 Nozinovic Senada . . 6 Jonker Hendrik 'R. A.' . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 140 "13C chemical shifts" 132 "15N chemical shifts" 47 "31P chemical shifts" 14 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-05 update author 'add related PDB ID, and entry authors' 2010-04-30 update author 'update chemical shifts' 2004-02-11 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; New NMR experiments for RNA nucleobase resonance assignment and chemical shift analysis of an RNA UUCG tetraloop ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 14739640 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Furtig Boris . . 2 Richter Christian . . 3 Bermel Wolfgang . . 4 Schwalbe Harald . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 28 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 69 _Page_last 79 _Year 2004 _Details . save_ ################################## # Molecular system description # ################################## save_system_tetraloop _Saveframe_category molecular_system _Mol_system_name 'UUCG tetraloop' _Abbreviation_common 'UUCG tetraloop' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'uucg tetraloop, uucg' $uucg_tetraloop stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomeric _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_uucg_tetraloop _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common 'uucg tetraloop' _Abbreviation_common 'uucg tetraloop' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 14 _Mol_residue_sequence GGCACUUCGGUGCC loop_ _Residue_seq_code _Residue_label 1 G 2 G 3 C 4 A 5 C 6 U 7 U 8 C 9 G 10 G 11 U 12 G 13 C 14 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 _Details $uucg_tetraloop . . . . . . unclassified. 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 _Vendor_name $uucg_tetraloop vendor . . . . . Silantes 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 $uucg_tetraloop 0.7 mM '[U-13C; U-15N]' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AV _Field_strength 700 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AV _Field_strength 800 _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.4 . n/a temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.4 . n/a temperature 283 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS P 31 'methyl protons' ppm 0.0 . indirect . . . 0.404808636 DSS C 13 'methyl protons' ppm 0.0 external indirect . . . 0.251449530 TSP N 15 'methyl protons' ppm 0.0 external indirect . . . . 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'uucg tetraloop, uucg' _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 G H1 H 13.01 . . 2 1 1 G H1' H 5.86 . . 3 1 1 G H2' H 4.98 . . 4 1 1 G H3' H 4.46 . . 5 1 1 G H4' H 4.60 . . 6 1 1 G H5' H 4.43 . . 7 1 1 G H5'' H 4.33 . . 8 1 1 G H8 H 8.17 . . 9 1 1 G C1' C 90.9 . . 10 1 1 G C2 C 156.3 . . 11 1 1 G C2' C 75.0 . . 12 1 1 G C3' C 74.2 . . 13 1 1 G C4 C 153.1 . . 14 1 1 G C4' C 83.7 . . 15 1 1 G C5 C 118.8 . . 16 1 1 G C5' C 67.7 . . 17 1 1 G C6 C 157.1 . . 18 1 1 G C8 C 139.0 . . 19 1 1 G N1 N 148.6 . . 20 1 1 G N3 N 161.7 . . 21 1 1 G N7 N 233.1 . . 22 1 1 G N9 N 169.5 . . 23 1 1 G P P -1.09 . . 24 2 2 G H1 H 13.41 . . 25 2 2 G H1' H 5.95 . . 26 2 2 G H2' H 4.59 . . 27 2 2 G H3' H 4.65 . . 28 2 2 G H4' H 4.60 . . 29 2 2 G H5' H 4.54 . . 30 2 2 G H5'' H 4.36 . . 31 2 2 G H8 H 7.72 . . 32 2 2 G HO2' H 6.97 . . 33 2 2 G C1' C 93.0 . . 34 2 2 G C2 C 157.1 . . 35 2 2 G C2' C 75.5 . . 36 2 2 G C3' C 73.4 . . 37 2 2 G C4 C 152.0 . . 38 2 2 G C4' C 82.7 . . 39 2 2 G C5 C 118.9 . . 40 2 2 G C5' C 66.5 . . 41 2 2 G C6 C 161.7 . . 42 2 2 G C8 C 137.0 . . 43 2 2 G N1 N 149.7 . . 44 2 2 G N3 N 162.6 . . 45 2 2 G N7 N 234.3 . . 46 2 2 G N9 N 170.5 . . 47 2 2 G P P -0.6 . . 48 3 3 C H1' H 5.57 . . 49 3 3 C H2' H 4.59 . . 50 3 3 C H3' H 4.48 . . 51 3 3 C H4' H 4.49 . . 52 3 3 C H5 H 5.34 . . 53 3 3 C H5' H 4.55 . . 54 3 3 C H5'' H 4.08 . . 55 3 3 C H6 H 7.75 . . 56 3 3 C H41 H 8.67 . . 57 3 3 C H42 H 7.02 . . 58 3 3 C HO2' H 6.75 . . 59 3 3 C C1' C 93.8 . . 60 3 3 C C2 C 158.7 . . 61 3 3 C C2' C 75.3 . . 62 3 3 C C3' C 72.1 . . 63 3 3 C C4 C 168.8 . . 64 3 3 C C4' C 81.8 . . 65 3 3 C C5 C 97.6 . . 66 3 3 C C5' C 64.2 . . 67 3 3 C C6 C 140.8 . . 68 3 3 C N1 N 151.9 . . 69 3 3 C N3 N 198.1 . . 70 3 3 C N4 N 99.7 . . 71 3 3 C P P -1.25 . . 72 4 4 A H1' H 6.01 . . 73 4 4 A H2 H 7.46 . . 74 4 4 A H2' H 4.65 . . 75 4 4 A H3' H 4.67 . . 76 4 4 A H4' H 4.54 . . 77 4 4 A H5' H 4.60 . . 78 4 4 A H5'' H 4.19 . . 79 4 4 A H8 H 8.11 . . 80 4 4 A H61 H 8.33 . . 81 4 4 A H62 H 6.48 . . 82 4 4 A HO2' H 6.89 . . 83 4 4 A C1' C 93.0 . . 84 4 4 A C2 C 153.1 . . 85 4 4 A C2' C 75.8 . . 86 4 4 A C3' C 72.9 . . 87 4 4 A C4 C 147.3 . . 88 4 4 A C4' C 81.9 . . 89 4 4 A C5 C 109.8 . . 90 4 4 A C5' C 65.2 . . 91 4 4 A C6 C 159.6 . . 92 4 4 A C8 C 139.4 . . 93 4 4 A N1 N 214.6 . . 94 4 4 A N3 N 223.6 . . 95 4 4 A N6 N 86.1 . . 96 4 4 A N7 N 231.6 . . 97 4 4 A N9 N 172.2 . . 98 4 4 A P P -0.93 . . 99 5 5 C H1' H 5.38 . . 100 5 5 C H2' H 4.39 . . 101 5 5 C H3' H 4.17 . . 102 5 5 C H4' H 4.43 . . 103 5 5 C H5 H 5.23 . . 104 5 5 C H5' H 4.47 . . 105 5 5 C H5'' H 4.06 . . 106 5 5 C H6 H 7.31 . . 107 5 5 C H41 H 8.59 . . 108 5 5 C H42 H 7.16 . . 109 5 5 C HO2' H 7.06 . . 110 5 5 C C1' C 93.8 . . 111 5 5 C C2 C 158.3 . . 112 5 5 C C2' C 75.6 . . 113 5 5 C C3' C 72.1 . . 114 5 5 C C4 C 168.5 . . 115 5 5 C C4' C 81.9 . . 116 5 5 C C5 C 97.4 . . 117 5 5 C C5' C 65.0 . . 118 5 5 C C6 C 140.3 . . 119 5 5 C N1 N 152.4 . . 120 5 5 C N3 N 197.4 . . 121 5 5 C N4 N 100.9 . . 122 5 5 C P P -1.09 . . 123 6 6 U H1' H 5.67 . . 124 6 6 U H2' H 3.80 . . 125 6 6 U H3 H 11.83 . . 126 6 6 U H3' H 4.56 . . 127 6 6 U H4' H 4.39 . . 128 6 6 U H5 H 5.69 . . 129 6 6 U H5' H 4.53 . . 130 6 6 U H5'' H 4.17 . . 131 6 6 U H6 H 7.77 . . 132 6 6 U HO2' H 6.80 . . 133 6 6 U C1' C 94.5 . . 134 6 6 U C2 C 153.1 . . 135 6 6 U C2' C 76.0 . . 136 6 6 U C3' C 73.1 . . 137 6 6 U C4 C 168.0 . . 138 6 6 U C4' C 82.4 . . 139 6 6 U C5 C 105.1 . . 140 6 6 U C5' C 64.6 . . 141 6 6 U C6 C 140.6 . . 142 6 6 U N1 N 148.1 . . 143 6 6 U N3 N 161.0 . . 144 6 6 U P P -1.41 . . 145 7 7 U H1' H 6.14 . . 146 7 7 U H2' H 4.70 . . 147 7 7 U H3 H 11.26 . . 148 7 7 U H3' H 4.39 . . 149 7 7 U H4' H 4.51 . . 150 7 7 U H5 H 5.89 . . 151 7 7 U H5' H 4.27 . . 152 7 7 U H5'' H 4.07 . . 153 7 7 U H6 H 8.05 . . 154 7 7 U C1' C 89.3 . . 155 7 7 U C2 C 155.1 . . 156 7 7 U C2' C 74.7 . . 157 7 7 U C3' C 77.7 . . 158 7 7 U C4 C 169.1 . . 159 7 7 U C4' C 87.0 . . 160 7 7 U C5 C 105.5 . . 161 7 7 U C5' C 67.8 . . 162 7 7 U C6 C 144.7 . . 163 7 7 U N1 N 145.1 . . 164 7 7 U N3 N 159.5 . . 165 7 7 U P P -0.49 . . 166 8 8 C H1' H 5.99 . . 167 8 8 C H2' H 4.14 . . 168 8 8 C H3' H 4.51 . . 169 8 8 C H4' H 3.83 . . 170 8 8 C H5 H 6.14 . . 171 8 8 C H5' H 3.65 . . 172 8 8 C H5'' H 2.73 . . 173 8 8 C H6 H 7.72 . . 174 8 8 C H41 H 7.18 . . 175 8 8 C H42 H 6.40 . . 176 8 8 C C1' C 89.1 . . 177 8 8 C C2 C 159.9 . . 178 8 8 C C2' C 77.7 . . 179 8 8 C C3' C 80.3 . . 180 8 8 C C4 C 168.0 . . 181 8 8 C C4' C 84.5 . . 182 8 8 C C5 C 98.6 . . 183 8 8 C C5' C 67.3 . . 184 8 8 C C6 C 142.8 . . 185 8 8 C N1 N 151.9 . . 186 8 8 C N3 N 204.3 . . 187 8 8 C N4 N 95.1 . . 188 8 8 C P P -2.08 . . 189 9 9 G H1 H 9.96 . . 190 9 9 G H1' H 6.00 . . 191 9 9 G H2' H 4.85 . . 192 9 9 G H3' H 5.67 . . 193 9 9 G H4' H 4.45 . . 194 9 9 G H5' H 4.44 . . 195 9 9 G H5'' H 4.23 . . 196 9 9 G H8 H 7.90 . . 197 9 9 G C1' C 94.5 . . 198 9 9 G C2 C 155.6 . . 199 9 9 G C2' C 77.4 . . 200 9 9 G C3' C 75.9 . . 201 9 9 G C4 C 153.4 . . 202 9 9 G C4' C 83.2 . . 203 9 9 G C5 C 118.7 . . 204 9 9 G C5' C 69.0 . . 205 9 9 G C6 C 161.6 . . 206 9 9 G C8 C 142.9 . . 207 9 9 G N1 N 144.4 . . 208 9 9 G N3 N 171.7 . . 209 9 9 G N7 N 232.9 . . 210 9 9 G N9 N 172.9 . . 211 9 9 G P P -1.93 . . 212 10 10 G H1 H 13.52 . . 213 10 10 G H1' H 4.47 . . 214 10 10 G H2' H 4.47 . . 215 10 10 G H3' H 4.29 . . 216 10 10 G H4' H 4.42 . . 217 10 10 G H5' H 4.23 . . 218 10 10 G H5'' H 4.53 . . 219 10 10 G H8 H 8.35 . . 220 10 10 G H21 H 8.78 . . 221 10 10 G H22 H 6.69 . . 222 10 10 G HO2' H 6.89 . . 223 10 10 G C1' C 93.3 . . 224 10 10 G C2 C 162.5 . . 225 10 10 G C2' C 75.1 . . 226 10 10 G C3' C 74.6 . . 227 10 10 G C4 C 152.3 . . 228 10 10 G C4' C 83.1 . . 229 10 10 G C5 C 119.3 . . 230 10 10 G C5' C 69.8 . . 231 10 10 G C6 C 157.0 . . 232 10 10 G C8 C 139.0 . . 233 10 10 G N1 N 149.3 . . 234 10 10 G N2 N 76.7 . . 235 10 10 G N3 N 165.5 . . 236 10 10 G N7 N 234.5 . . 237 10 10 G N9 N 171.7 . . 238 10 10 G P P -2.41 . . 239 11 11 U H1' H 5.59 . . 240 11 11 U H2' H 4.72 . . 241 11 11 U H3 H 13.80 . . 242 11 11 U H3' H 4.61 . . 243 11 11 U H4' H 4.43 . . 244 11 11 U H5 H 5.19 . . 245 11 11 U H5' H 4.51 . . 246 11 11 U H5'' H 4.09 . . 247 11 11 U H6 H 7.85 . . 248 11 11 U HO2' H 6.94 . . 249 11 11 U C1' C 93.8 . . 250 11 11 U C2 C 152.7 . . 251 11 11 U C2' C 75.4 . . 252 11 11 U C3' C 72.2 . . 253 11 11 U C4 C 169.4 . . 254 11 11 U C4' C 81.9 . . 255 11 11 U C5 C 102.8 . . 256 11 11 U C5' C 64.0 . . 257 11 11 U C6 C 141.6 . . 258 11 11 U N1 N 147.6 . . 259 11 11 U N3 N 163.6 . . 260 11 11 U P P -1.71 . . 261 12 12 G H1 H 12.66 . . 262 12 12 G H1' H 5.87 . . 263 12 12 G H2' H 4.60 . . 264 12 12 G H3' H 4.62 . . 265 12 12 G H4' H 4.60 . . 266 12 12 G H5' H 4.56 . . 267 12 12 G H5'' H 4.17 . . 268 12 12 G H8 H 7.79 . . 269 12 12 G H21 H 8.15 . . 270 12 12 G H22 H 6.02 . . 271 12 12 G HO2' H 6.96 . . 272 12 12 G C1' C 92.9 . . 273 12 12 G C2 C 156.4 . . 274 12 12 G C2' C 75.5 . . 275 12 12 G C3' C 72.9 . . 276 12 12 G C4 C 151.8 . . 277 12 12 G C4' C 81.9 . . 278 12 12 G C5 C 119.0 . . 279 12 12 G C5' C 65.5 . . 280 12 12 G C6 C 161.5 . . 281 12 12 G C8 C 136.2 . . 282 12 12 G N1 N 149.1 . . 283 12 12 G N3 N 162.9 . . 284 12 12 G N7 N 235.6 . . 285 12 12 G N9 N 170.8 . . 286 12 12 G P P -0.96 . . 287 13 13 C H1' H 5.51 . . 288 13 13 C H2' H 4.28 . . 289 13 13 C H3' H 4.45 . . 290 13 13 C H4' H 4.17 . . 291 13 13 C H5 H 5.30 . . 292 13 13 C H5' H 4.59 . . 293 13 13 C H5'' H 4.09 . . 294 13 13 C H6 H 7.69 . . 295 13 13 C H41 H 8.67 . . 296 13 13 C H42 H 7.06 . . 297 13 13 C HO2' H 6.85 . . 298 13 13 C C1' C 94.1 . . 299 13 13 C C2 C 156.1 . . 300 13 13 C C2' C 75.7 . . 301 13 13 C C3' C 72.1 . . 302 13 13 C C4 C 168.4 . . 303 13 13 C C4' C 81.9 . . 304 13 13 C C5 C 97.2 . . 305 13 13 C C5' C 64.5 . . 306 13 13 C C6 C 141.0 . . 307 13 13 C N1 N 152.4 . . 308 13 13 C N3 N 199.1 . . 309 13 13 C N4 N 100.6 . . 310 13 13 C P P -1.41 . . 311 14 14 C H1' H 5.79 . . 312 14 14 C H2' H 4.06 . . 313 14 14 C H3' H 4.21 . . 314 14 14 C H4' H 4.19 . . 315 14 14 C H5 H 5.57 . . 316 14 14 C H5' H 4.51 . . 317 14 14 C H5'' H 4.06 . . 318 14 14 C H6 H 7.69 . . 319 14 14 C H41 H 8.48 . . 320 14 14 C H42 H 7.13 . . 321 14 14 C C1' C 93.0 . . 322 14 14 C C2 C 156.1 . . 323 14 14 C C2' C 77.8 . . 324 14 14 C C3' C 69.7 . . 325 14 14 C C4 C 169.1 . . 326 14 14 C C4' C 83.4 . . 327 14 14 C C5 C 98.4 . . 328 14 14 C C5' C 65.1 . . 329 14 14 C C6 C 141.7 . . 330 14 14 C N1 N 153.7 . . 331 14 14 C N3 N 197.8 . . 332 14 14 C N4 N 98.9 . . 333 14 14 C P P -1.71 . . stop_ save_