data_17568 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 30 nt artificial stemloop TASL3 ; _BMRB_accession_number 17568 _BMRB_flat_file_name bmr17568.str _Entry_type original _Submission_date 2011-04-01 _Accession_date 2011-04-01 _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 Aeschbacher Thomas H. . 2 Schubert Mario . . 3 Allain Frederic H.T. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 94 "13C chemical shifts" 82 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-03-08 update BMRB 'update entry citation' 2012-01-24 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 17326 '20 nt RNA stem loop' 17559 'Assignment of the stem loop 2 of RsmZ' 17560 'Assignment of the stem loop 4 of RsmZ' 17566 '22 nt artificial stemloop TASL1' 17567 '26 nt artificial stemloop TASL2' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'A procedure to validate and correct the (13)C chemical shift calibration of RNA datasets.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22252483 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Aeschbacher Thomas . . 2 Schubert Mario . . 3 Allain 'Frederic H-T' . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of biomolecular NMR' _Journal_volume 52 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 179 _Page_last 190 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'TASL3 (monomer)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label TASL3 $TASL3 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_TASL3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common TASL3 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 30 _Mol_residue_sequence ; GGGAUUCAUGCACUUCGGAG CAUGAAUCCC ; loop_ _Residue_seq_code _Residue_label 1 G 2 G 3 G 4 A 5 U 6 U 7 C 8 A 9 U 10 G 11 C 12 A 13 C 14 U 15 U 16 C 17 G 18 G 19 A 20 G 21 C 22 A 23 U 24 G 25 A 26 A 27 U 28 C 29 C 30 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 $TASL3 . . . . . . 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 _Details $TASL3 'cell free synthesis' . . . . . 'Production method: In vitro transcription using a chemically synthesized DNA template' 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 $TASL3 2 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TASL3 2 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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 temperature 303 . K pH 7.4 . pH pressure 1 . atm 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 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 TOCSY' '2D 1H-13C HSQC' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name TASL3 _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 5.849 0.002 . 2 1 1 G H8 H 8.146 0.002 . 3 1 1 G C1' C 91.509 0.050 . 4 1 1 G C8 C 139.136 0.050 . 5 2 2 G H1 H 12.695 0.003 . 6 2 2 G H1' H 5.954 0.002 . 7 2 2 G H8 H 7.556 0.002 . 8 2 2 G C1' C 92.836 0.100 . 9 2 2 G C8 C 136.888 0.050 . 10 3 3 G H1 H 12.371 0.002 . 11 3 3 G H1' H 5.808 0.002 . 12 3 3 G H8 H 7.236 0.002 . 13 3 3 G C1' C 92.990 0.050 . 14 3 3 G C8 C 136.254 0.050 . 15 4 4 A H1' H 6.002 0.002 . 16 4 4 A H2 H 7.802 0.002 . 17 4 4 A H8 H 7.733 0.002 . 18 4 4 A C1' C 93.226 0.050 . 19 4 4 A C2 C 153.935 0.050 . 20 4 4 A C8 C 139.517 0.050 . 21 5 5 U H1' H 5.488 0.002 . 22 5 5 U H3 H 14.114 0.002 . 23 5 5 U H5 H 5.059 0.002 . 24 5 5 U H6 H 7.557 0.003 . 25 5 5 U C1' C 93.995 0.200 . 26 5 5 U C5 C 102.916 0.150 . 27 5 5 U C6 C 141.455 0.100 . 28 6 6 U H1' H 5.661 0.002 . 29 6 6 U H3 H 13.702 0.002 . 30 6 6 U H5 H 5.534 0.002 . 31 6 6 U H6 H 7.954 0.004 . 32 6 6 U C1' C 93.724 0.050 . 33 6 6 U C5 C 103.382 0.050 . 34 6 6 U C6 C 142.410 0.050 . 35 7 7 C H1' H 5.495 0.002 . 36 7 7 C H5 H 5.675 0.002 . 37 7 7 C H6 H 7.850 0.006 . 38 7 7 C C1' C 94.258 0.150 . 39 7 7 C C5 C 97.910 0.050 . 40 7 7 C C6 C 141.661 0.050 . 41 8 8 A H1' H 5.872 0.003 . 42 8 8 A H2 H 7.235 0.003 . 43 8 8 A H8 H 8.070 0.002 . 44 8 8 A C1' C 93.025 0.100 . 45 8 8 A C2 C 153.089 0.050 . 46 8 8 A C8 C 139.727 0.050 . 47 9 9 U H1' H 5.467 0.002 . 48 9 9 U H3 H 13.340 0.002 . 49 9 9 U H5 H 5.025 0.002 . 50 9 9 U H6 H 7.613 0.004 . 51 9 9 U C1' C 93.004 0.050 . 52 9 9 U C5 C 103.116 0.100 . 53 9 9 U C6 C 141.002 0.050 . 54 10 10 G H1 H 12.498 0.002 . 55 10 10 G H1' H 5.747 0.002 . 56 10 10 G H8 H 7.641 0.002 . 57 10 10 G C1' C 92.723 0.100 . 58 10 10 G C8 C 136.153 0.100 . 59 11 11 C H1' H 5.369 0.002 . 60 11 11 C H5 H 5.148 0.003 . 61 11 11 C H6 H 7.507 0.004 . 62 11 11 C C1' C 94.041 0.050 . 63 11 11 C C5 C 97.185 0.100 . 64 11 11 C C6 C 140.691 0.050 . 65 12 12 A H1' H 6.024 0.002 . 66 12 12 A H2 H 8.260 0.002 . 67 12 12 A H8 H 8.176 0.002 . 68 12 12 A C1' C 91.797 0.050 . 69 12 12 A C8 C 139.483 0.100 . 70 13 13 C H1' H 5.495 0.002 . 71 13 13 C H5 H 4.982 0.004 . 72 13 13 C H6 H 7.149 0.002 . 73 13 13 C C1' C 94.498 0.200 . 74 13 13 C C5 C 97.781 0.050 . 75 13 13 C C6 C 140.827 0.050 . 76 14 14 U H1' H 5.583 0.002 . 77 14 14 U H5 H 5.596 0.002 . 78 14 14 U H6 H 7.734 0.002 . 79 14 14 U C1' C 94.286 0.050 . 80 14 14 U C5 C 104.794 0.050 . 81 14 14 U C6 C 140.821 0.050 . 82 15 15 U H1' H 6.096 0.002 . 83 15 15 U H5 H 5.877 0.002 . 84 15 15 U H6 H 8.021 0.002 . 85 15 15 U C1' C 89.285 0.050 . 86 15 15 U C5 C 105.521 0.050 . 87 15 15 U C6 C 144.669 0.050 . 88 16 16 C H1' H 5.931 0.002 . 89 16 16 C H5 H 6.111 0.002 . 90 16 16 C H6 H 7.670 0.002 . 91 16 16 C C1' C 89.176 0.050 . 92 16 16 C C5 C 98.592 0.050 . 93 16 16 C C6 C 142.838 0.050 . 94 17 17 G H1' H 5.957 0.002 . 95 17 17 G H3' H 5.598 0.002 . 96 17 17 G H8 H 7.866 0.002 . 97 17 17 G C1' C 94.295 0.050 . 98 17 17 G C3' C 75.957 0.050 . 99 17 17 G C8 C 142.804 0.050 . 100 18 18 G H1' H 4.509 0.002 . 101 18 18 G H8 H 8.213 0.002 . 102 18 18 G C1' C 93.295 0.050 . 103 18 18 G C8 C 139.064 0.050 . 104 19 19 A H1' H 6.071 0.002 . 105 19 19 A H2 H 8.179 0.002 . 106 19 19 A H8 H 8.007 0.003 . 107 19 19 A C1' C 92.256 0.050 . 108 19 19 A C8 C 139.084 0.600 . 109 20 20 G H1 H 12.372 0.002 . 110 20 20 G H1' H 5.552 0.002 . 111 20 20 G H8 H 7.014 0.002 . 112 20 20 G C1' C 93.609 0.050 . 113 20 20 G C8 C 136.231 0.050 . 114 21 21 C H1' H 5.486 0.002 . 115 21 21 C H5 H 5.131 0.002 . 116 21 21 C H6 H 7.684 0.004 . 117 21 21 C C1' C 93.725 0.200 . 118 21 21 C C5 C 97.085 0.100 . 119 21 21 C C6 C 141.013 0.050 . 120 22 22 A H1' H 5.931 0.002 . 121 22 22 A H2 H 7.270 0.002 . 122 22 22 A H8 H 7.971 0.002 . 123 22 22 A C1' C 93.087 0.100 . 124 22 22 A C2 C 153.038 0.050 . 125 22 22 A C8 C 139.588 0.050 . 126 23 23 U H1' H 5.443 0.002 . 127 23 23 U H3 H 13.375 0.002 . 128 23 23 U H5 H 5.021 0.002 . 129 23 23 U H6 H 7.539 0.004 . 130 23 23 U C1' C 93.038 0.050 . 131 23 23 U C5 C 103.116 0.150 . 132 23 23 U C6 C 140.797 0.100 . 133 24 24 G H1 H 11.656 0.002 . 134 24 24 G H1' H 5.735 0.002 . 135 24 24 G H8 H 7.636 0.002 . 136 24 24 G C1' C 92.482 0.050 . 137 24 24 G C8 C 136.367 0.100 . 138 25 25 A H1' H 5.840 0.002 . 139 25 25 A H2 H 7.099 0.003 . 140 25 25 A H8 H 7.768 0.002 . 141 25 25 A C1' C 92.958 0.100 . 142 25 25 A C2 C 152.982 0.050 . 143 25 25 A C8 C 139.521 0.100 . 144 26 26 A H1' H 5.893 0.002 . 145 26 26 A H2 H 7.771 0.002 . 146 26 26 A H8 H 7.782 0.002 . 147 26 26 A C1' C 92.843 0.100 . 148 26 26 A C2 C 153.865 0.050 . 149 26 26 A C8 C 139.339 0.100 . 150 27 27 U H1' H 5.523 0.002 . 151 27 27 U H3 H 14.000 0.003 . 152 27 27 U H5 H 4.991 0.002 . 153 27 27 U H6 H 7.643 0.003 . 154 27 27 U C1' C 93.429 0.050 . 155 27 27 U C5 C 102.637 0.100 . 156 27 27 U C6 C 141.517 0.150 . 157 28 28 C H1' H 5.590 0.002 . 158 28 28 C H5 H 5.591 0.002 . 159 28 28 C H6 H 7.851 0.004 . 160 28 28 C C1' C 94.072 0.050 . 161 28 28 C C5 C 97.534 0.050 . 162 28 28 C C6 C 141.607 0.150 . 163 29 29 C H1' H 5.492 0.003 . 164 29 29 C H5 H 5.485 0.002 . 165 29 29 C H6 H 7.806 0.003 . 166 29 29 C C1' C 93.808 0.200 . 167 29 29 C C5 C 97.590 0.100 . 168 29 29 C C6 C 141.611 0.050 . 169 30 30 C H1' H 5.770 0.002 . 170 30 30 C H3' H 4.196 0.002 . 171 30 30 C H5 H 5.499 0.005 . 172 30 30 C H6 H 7.691 0.003 . 173 30 30 C C1' C 92.833 0.100 . 174 30 30 C C3' C 69.862 0.050 . 175 30 30 C C5 C 98.009 0.100 . 176 30 30 C C6 C 141.919 0.050 . stop_ save_