data_17921 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Partial 1H, 15N Chemical Shift Assignments of a GAAA Tetraloop Receptor Variant. ; _BMRB_accession_number 17921 _BMRB_flat_file_name bmr17921.str _Entry_type original _Submission_date 2011-09-06 _Accession_date 2011-09-06 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'This entry details the partial chemical shift assignments for a 47-mer RNA construct monomer variant derived from the 30kDa GAAA-tetraloop receptor homodimer complex.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'Vander Muelen' Kirk A . 2 Davis Jared H. . 3 Clos Lawrence J. II 4 Butcher Samuel E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 32 "15N chemical shifts" 22 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-02-08 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 6652 'GAAA tetraloop/Receptor homodimer' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Partial 1H, 15N Chemical Shift Assignments of a GAAA Tetraloop Receptor Variant.' _Citation_status 'in preparation' _Citation_type 'BMRB only' _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'Vander Muelen' Kirk A . 2 Davis Jared H. . 3 Clos Lawrence J. II 4 Butcher Samuel E. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . loop_ _Keyword 'GAAA tetraloop receptor' RNA stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'GAAA tetraloop monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'GAAA tetraloop monomer' $TECTO47 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_TECTO47 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common TECTO47 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 47 _Mol_residue_sequence ; GGAGGAUAUGGAAGAACCGG GGUGACUUGGUUCUUCCUAA GUCCUCC ; loop_ _Residue_seq_code _Residue_label 1 G 2 G 3 A 4 G 5 G 6 A 7 U 8 A 9 U 10 G 11 G 12 A 13 A 14 G 15 A 16 A 17 C 18 C 19 G 20 G 21 G 22 G 23 U 24 G 25 A 26 C 27 U 28 U 29 G 30 G 31 U 32 U 33 C 34 U 35 U 36 C 37 C 38 U 39 A 40 A 41 G 42 U 43 C 44 C 45 U 46 C 47 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 $TECTO47 . . . . . . 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 $TECTO47 'enzymatic semisynthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_unlabeled _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TECTO47 1 mM 'natural abundance' DTT 10 uM 'natural abundance' 'potassium phosphate' 15 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_labeled _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TECTO47 1 mM '[U-100% 13C; U-100% 15N]' DTT 10 uM 'natural abundance' 'potassium phosphate' 15 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.114 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' 'peak picking' 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 750 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 900 _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_labeled save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_unlabeled save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 283 . K pH 7.0 . pH pressure 1 . atm 'ionic strength' 15 . mM 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 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' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_labeled $sample_unlabeled stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'GAAA tetraloop 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 2 2 G H1 H 12.323 0.000 1 2 2 2 G N1 N 146.968 0.000 1 3 3 3 A H2 H 7.391 0.000 1 4 4 4 G H1 H 12.683 0.000 1 5 4 4 G N1 N 147.204 0.000 1 6 5 5 G H1 H 12.286 0.000 1 7 5 5 G N1 N 147.086 0.000 1 8 6 6 A H2 H 7.393 0.001 1 9 7 7 U H3 H 12.547 0.001 1 10 9 9 U H3 H 11.048 0.000 1 11 10 10 G H1 H 12.394 0.002 1 12 10 10 G N1 N 147.199 0.000 1 13 11 11 G H1 H 12.001 0.000 1 14 11 11 G N1 N 147.024 0.000 1 15 12 12 A H2 H 7.027 0.000 1 16 13 13 A H2 H 7.336 0.000 1 17 14 14 G H1 H 12.403 0.004 1 18 14 14 G N1 N 146.722 0.000 1 19 15 15 A H2 H 7.038 0.000 1 20 16 16 A H2 H 7.716 0.000 1 21 19 19 G H1 H 10.138 0.000 1 22 19 19 G N1 N 142.425 0.000 1 23 20 20 G H1 H 11.054 0.001 1 24 20 20 G N1 N 143.416 0.000 1 25 21 21 G H1 H 13.137 0.000 1 26 21 21 G H21 H 9.048 0.005 2 27 21 21 G H22 H 8.524 0.001 2 28 21 21 G N1 N 147.610 0.000 1 29 22 22 G H1 H 10.810 0.001 1 30 22 22 G N1 N 145.946 0.000 1 31 27 27 U H3 H 11.784 0.000 1 32 27 27 U N3 N 157.764 0.000 1 33 28 28 U H3 H 11.971 0.002 1 34 28 28 U N3 N 158.591 0.000 1 35 29 29 G H1 H 12.266 0.000 1 36 29 29 G N1 N 147.083 0.000 1 37 30 30 G H1 H 13.249 0.000 1 38 30 30 G N1 N 148.255 0.000 1 39 31 31 U H3 H 14.314 0.001 1 40 31 31 U N3 N 162.458 0.000 1 41 32 32 U H3 H 13.787 0.001 1 42 32 32 U N3 N 162.179 0.000 1 43 34 34 U H3 H 13.785 0.000 1 44 34 34 U N3 N 162.990 0.000 1 45 35 35 U H3 H 13.730 0.000 1 46 35 35 U N3 N 162.986 0.000 1 47 38 38 U H3 H 11.046 0.000 1 48 38 38 U N3 N 157.251 0.000 1 49 41 41 G H1 H 12.129 0.000 1 50 41 41 G N1 N 147.048 0.000 1 51 42 42 U H3 H 13.959 0.004 1 52 42 42 U N3 N 162.751 0.000 1 53 45 45 U H3 H 13.966 0.000 1 54 45 45 U N3 N 162.656 0.000 1 stop_ save_