data_17566 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 22 nt artificial stemloop TASL1 ; _BMRB_accession_number 17566 _BMRB_flat_file_name bmr17566.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 . . 2 Schubert Mario . . 3 Allain Frederic . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 71 "13C chemical shifts" 62 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' 17567 '26 nt artificial stemloop TASL2' 17568 '30 nt artificial stemloop TASL3' 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 TASL1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'TASL1 (monomer)' $TASL1 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_TASL1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common TASL1 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 22 _Mol_residue_sequence ; GGGAUUCAUUUCGAUGAAUC CC ; 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 U 11 U 12 C 13 G 14 A 15 U 16 G 17 A 18 A 19 U 20 C 21 C 22 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 $TASL1 . . . . . . 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 $TASL1 '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 $TASL1 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 $TASL1 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 collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 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 'TASL1 (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 G H1 H 12.571 0.002 . 2 1 1 G H1' H 5.856 0.002 . 3 1 1 G H8 H 8.161 0.002 . 4 1 1 G C1' C 91.471 0.050 . 5 1 1 G C8 C 139.159 0.050 . 6 2 2 G H1 H 12.704 0.002 . 7 2 2 G H1' H 5.963 0.002 . 8 2 2 G H8 H 7.568 0.002 . 9 2 2 G C1' C 92.837 0.050 . 10 2 2 G C8 C 136.918 0.050 . 11 3 3 G H1 H 12.380 0.002 . 12 3 3 G H1' H 5.821 0.002 . 13 3 3 G H8 H 7.251 0.002 . 14 3 3 G C1' C 92.961 0.050 . 15 3 3 G C8 C 136.293 0.050 . 16 4 4 A H1' H 6.018 0.002 . 17 4 4 A H2 H 7.822 0.002 . 18 4 4 A H8 H 7.746 0.002 . 19 4 4 A C1' C 93.274 0.050 . 20 4 4 A C2 C 153.900 0.050 . 21 4 4 A C8 C 139.543 0.050 . 22 5 5 U H1' H 5.503 0.005 . 23 5 5 U H3 H 14.131 0.002 . 24 5 5 U H5 H 5.095 0.002 . 25 5 5 U H6 H 7.571 0.002 . 26 5 5 U C1' C 93.414 0.300 . 27 5 5 U C5 C 102.896 0.050 . 28 5 5 U C6 C 141.468 0.050 . 29 6 6 U H1' H 5.677 0.002 . 30 6 6 U H3 H 13.715 0.002 . 31 6 6 U H5 H 5.566 0.003 . 32 6 6 U H6 H 7.976 0.002 . 33 6 6 U C1' C 93.774 0.050 . 34 6 6 U C5 C 103.448 0.050 . 35 6 6 U C6 C 142.443 0.050 . 36 7 7 C H1' H 5.545 0.002 . 37 7 7 C H5 H 5.706 0.002 . 38 7 7 C H6 H 7.873 0.004 . 39 7 7 C C1' C 93.772 0.300 . 40 7 7 C C5 C 97.955 0.050 . 41 7 7 C C6 C 141.656 0.100 . 42 8 8 A H1' H 5.919 0.002 . 43 8 8 A H2 H 7.317 0.002 . 44 8 8 A H8 H 8.075 0.002 . 45 8 8 A C1' C 92.900 0.050 . 46 8 8 A C2 C 153.079 0.050 . 47 8 8 A C8 C 139.769 0.050 . 48 9 9 U H1' H 5.490 0.002 . 49 9 9 U H5 H 4.990 0.003 . 50 9 9 U H6 H 7.432 0.002 . 51 9 9 U C1' C 93.281 0.200 . 52 9 9 U C5 C 102.770 0.100 . 53 9 9 U C6 C 140.950 0.050 . 54 10 10 U H1' H 5.383 0.002 . 55 10 10 U H5 H 5.742 0.002 . 56 10 10 U H6 H 7.750 0.002 . 57 10 10 U C1' C 94.413 0.050 . 58 10 10 U C5 C 105.225 0.050 . 59 10 10 U C6 C 140.719 0.050 . 60 11 11 U H1' H 6.106 0.002 . 61 11 11 U H5 H 5.883 0.002 . 62 11 11 U H6 H 8.029 0.002 . 63 11 11 U C1' C 89.264 0.050 . 64 11 11 U C5 C 105.509 0.050 . 65 11 11 U C6 C 144.690 0.050 . 66 12 12 C H1' H 5.933 0.002 . 67 12 12 C H5 H 6.128 0.002 . 68 12 12 C H6 H 7.691 0.002 . 69 12 12 C C1' C 89.160 0.050 . 70 12 12 C C5 C 98.748 0.050 . 71 12 12 C C6 C 142.888 0.050 . 72 13 13 G H1' H 5.973 0.002 . 73 13 13 G H3' H 5.652 0.002 . 74 13 13 G H8 H 7.884 0.002 . 75 13 13 G C1' C 94.278 0.002 . 76 13 13 G C8 C 142.923 0.002 . 77 14 14 A H1' H 4.788 0.002 . 78 14 14 A H2 H 7.882 0.002 . 79 14 14 A H8 H 8.646 0.002 . 80 14 14 A C1' C 93.460 0.050 . 81 14 14 A C2 C 153.491 0.050 . 82 14 14 A C8 C 142.090 0.050 . 83 15 15 U H1' H 5.508 0.002 . 84 15 15 U H3 H 13.581 0.002 . 85 15 15 U H5 H 5.039 0.002 . 86 15 15 U H6 H 7.536 0.002 . 87 15 15 U C1' C 93.585 0.100 . 88 15 15 U C5 C 102.823 0.050 . 89 15 15 U C6 C 141.292 0.050 . 90 16 16 G H1 H 11.633 0.002 . 91 16 16 G H1' H 5.796 0.003 . 92 16 16 G H8 H 7.716 0.002 . 93 16 16 G C1' C 92.513 0.100 . 94 16 16 G C8 C 136.589 0.050 . 95 17 17 A H1' H 5.863 0.002 . 96 17 17 A H2 H 7.139 0.002 . 97 17 17 A H8 H 7.760 0.002 . 98 17 17 A C1' C 92.969 0.050 . 99 17 17 A C2 C 152.998 0.050 . 100 17 17 A C8 C 139.522 0.150 . 101 18 18 A H1' H 5.889 0.002 . 102 18 18 A H2 H 7.792 0.002 . 103 18 18 A H8 H 7.754 0.002 . 104 18 18 A C1' C 92.871 0.150 . 105 18 18 A C2 C 153.795 0.050 . 106 18 18 A C8 C 139.524 0.050 . 107 19 19 U H1' H 5.534 0.002 . 108 19 19 U H3 H 14.029 0.002 . 109 19 19 U H5 H 4.999 0.004 . 110 19 19 U H6 H 7.632 0.002 . 111 19 19 U C1' C 93.449 0.150 . 112 19 19 U C5 C 102.770 0.100 . 113 19 19 U C6 C 141.533 0.050 . 114 20 20 C H1' H 5.601 0.002 . 115 20 20 C H5 H 5.604 0.002 . 116 20 20 C H6 H 7.857 0.003 . 117 20 20 C C1' C 94.101 0.050 . 118 20 20 C C5 C 97.589 0.050 . 119 20 20 C C6 C 141.656 0.100 . 120 21 21 C H1' H 5.503 0.005 . 121 21 21 C H5 H 5.497 0.002 . 122 21 21 C H6 H 7.820 0.002 . 123 21 21 C C1' C 93.760 0.100 . 124 21 21 C C5 C 97.647 0.100 . 125 21 21 C C6 C 141.638 0.050 . 126 22 22 C H1' H 5.783 0.002 . 127 22 22 C H3' H 4.204 0.002 . 128 22 22 C H5 H 5.507 0.002 . 129 22 22 C H6 H 7.699 0.002 . 130 22 22 C C1' C 92.782 0.100 . 131 22 22 C C3' C 69.842 0.050 . 132 22 22 C C5 C 97.997 0.100 . 133 22 22 C C6 C 141.926 0.050 . stop_ save_