data_11014 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Liquid crystal solution structure of the kissing complex formed by the apical loop of the HIV TAR RNA and a high affinity RNA aptamer optimized by SELEX. ; _BMRB_accession_number 11014 _BMRB_flat_file_name bmr11014.str _Entry_type new _Submission_date 2007-12-05 _Accession_date 2007-12-05 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'Van Melckebeke' Helene . . 2 Devany Matthew . . 3 'Di Primo' Carmelo . . 4 Beaurain Francois . . 5 Toulme Jean-Jacques . . 6 Bryce David L. . 7 Boisbouvier Jerome . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 235 "13C chemical shifts" 176 "15N chemical shifts" 9 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-15 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_title 'Liquid-crystal NMR structure of HIV TAR RNA bound to its SELEX RNA aptamer reveals the origins of the high stability of the complex' _Citation_status published _Citation_type journal _PubMed_ID 18607001 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'Van Melckebeke' Helene . . 2 Devany Matthew . . 3 'Di Primo' Carmelo . . 4 Beaurain Francois . . 5 Toulme Jean-Jacques . . 6 Bryce David L. . 7 Boisbouvier Jerome . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U. S. A.' _Journal_volume . _Journal_issue . _Page_first . _Page_last . _Year 2008 loop_ _Keyword 'Kissing complex' 'HIV TAR RNA' 'high stability RNA aptamer selected by SELEX' 'liquid crystal NMR' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'TAR-TAR*GA aptamer kissing complex' loop_ _Mol_system_component_name _Mol_label TAR $TAR TAR*GA $TAR*GA stop_ _System_molecular_weight 11150 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no loop_ _Biological_function 'Interaction of TAR with TAR*GA aptamer : inhibition of HIV transcription' stop_ _Details ; Kissing complex formed by the apical loop of the HIV TAR RNA and a high-affinity RNA aptamer optimized by SELEX. ; save_ ######################## # Monomeric polymers # ######################## save_TAR _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common TAR _Molecular_mass 5168.169 _Mol_thiol_state 'not present' loop_ _Biological_function 'Apical loop of the Trans Activation Response RNA in HIV' stop_ ############################## # Polymer residue sequence # ############################## _Residue_count 16 _Mol_residue_sequence GAGCCCUGGGAGGCUC loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 G 2 2 A 3 3 G 4 4 C 5 5 C 6 6 C 7 7 U 8 8 G 9 9 G 10 10 G 11 11 A 12 12 G 13 13 G 14 14 C 15 15 U 16 16 C stop_ save_ save_TAR*GA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common TAR*GA _Molecular_mass 5112.145 _Mol_thiol_state 'not present' loop_ _Biological_function 'High affinity RNA aptamer optimized to bind the apical loop of HIV TAR by SELEX.' stop_ _Residue_count 16 _Mol_residue_sequence GCUGGUCCCAGACAGC loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 17 G 2 18 C 3 19 U 4 20 G 5 21 G 6 22 U 7 23 C 8 24 C 9 25 C 10 26 A 11 27 G 12 28 A 13 29 C 14 30 A 15 31 G 16 32 C stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $TAR . 11676 . . . . ; Apical loop of the Trans Activation Response RNA (TAR) of HIV-1, stabilized by a GC base pair. ; $TAR*GA . . . . . . 'RNA aptamer optimized to bind the apical loop of the HIV TAR RNA by SELEX.' 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 $TAR 'obtained from a vendor' . . . . ? ; Natural abundance RNA were synthesized chemically by Integrated DNA Technologies , BVBA. 13C-15N-labelled RNA were prepared in vitro using T7 RNA polymerase by Silantes GmbH. ; $TAR*GA 'obtained from a vendor' . . . . ? ; Natural abundance RNA were synthesized chemically by Integrated DNA Technologies , BVBA. 13C-15N-labelled RNA were prepared in vitro using T7 RNA polymerase by Silantes GmbH. ; stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TAR 1.3 mM 'natural abundance' $TAR*GA 1.3 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' EDTA 10 uM 'natural abundance' 'sodium azide' 0.4 g/L 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TAR 1.1 mM 'natural abundance' $TAR*GA 1.1 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' EDTA 10 uM 'natural abundance' 'sodium azide' 0.4 g/L 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TAR 0.37 mM '[U-98% 13C; U-98% 15N]' $TAR*GA 0.74 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' EDTA 10 uM 'natural abundance' 'sodium azide' 0.4 g/L 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TAR 0.74 mM 'natural abundance' $TAR*GA 0.37 mM '[U-98% 13C; U-98% 15N]' 'sodium phosphate' 10 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' EDTA 10 uM 'natural abundance' 'sodium azide' 0.4 g/L 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type 'filamentous virus' _Details 'Solution containing Pf1 filamentous phages (D2O splitting =12.4 Hz)."' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TAR 1.6 mM 'natural abundance' $TAR*GA 0.8 mM '[U-98% 13C; U-98% 15N]' 'sodium phosphate' 10 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' EDTA 10 uM 'natural abundance' 'sodium azide' 0.4 g/L 'natural abundance' stop_ save_ save_sample_6 _Saveframe_category sample _Sample_type 'filamentous virus' _Details 'Solution containing Pf1 filamentous phages (D2O splitting =14.0 Hz)." ' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TAR 0.5 mM '[U-98% 13C; U-98% 15N]' $TAR*GA 1.0 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' EDTA 10 uM 'natural abundance' 'sodium azide' 0.4 g/L 'natural abundance' stop_ save_ save_sample_7 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TAR 1.8 mM 'natural abundance' $TAR*GA 0.9 mM '[U-98% 13C; U-98% 15N]' 'sodium phosphate' 10 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' EDTA 10 uM 'natural abundance' 'sodium azide' 0.4 g/L 'natural abundance' stop_ save_ save_sample_8 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TAR 0.9 mM '[U-98% 13C; U-98% 15N]' $TAR*GA 1.8 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' EDTA 10 uM 'natural abundance' 'sodium azide' 0.4 g/L 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' refinement stop_ _Details 'Force field optimized for nucleic acids (Bryce et al., JACS 2005).' save_ save_Felix _Saveframe_category software _Name Felix _Version 2000 loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task 'chemical shift assignment' processing stop_ save_ save_InsightII _Saveframe_category software _Name InsightII loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task 'data analysis' stop_ save_ save_NMRPipe _Saveframe_category software _Name NMRPipe loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ save_ save_NMRDraw _Saveframe_category software _Name NMRDraw loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ save_ save_CURVES _Saveframe_category software _Name CURVES _Version 5.3 loop_ _Vendor _Address _Electronic_address 'Lavery and sklenar, 1989' . . stop_ loop_ _Task 'data analysis' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details 'equipped with a cryogenic probe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_TROSY_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C TROSY NOESY' _Sample_label $sample_7 save_ save_2D_JNN-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D JNN-COSY' _Sample_label $sample_3 save_ save_3D_HCCH-COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_7 save_ save_3D_HCCH-COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_8 save_ save_3D_HCN_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCN' _Sample_label $sample_7 save_ save_3D_HCN_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCN' _Sample_label $sample_8 save_ save_2D_intra_base_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D intra base TOCSY' _Sample_label $sample_7 save_ save_3D_1H-13C_TROSY_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C TROSY NOESY' _Sample_label $sample_8 save_ save_2D_intra_base_TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D intra base TOCSY' _Sample_label $sample_8 save_ save_13C-1H_spin_state_selective_experiments_12 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-1H spin state selective experiments' _Sample_label $sample_8 save_ save_13C-1H_spin_state_selective_experiments_13 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-1H spin state selective experiments' _Sample_label $sample_7 save_ save_2D_JNN-COSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D JNN-COSY' _Sample_label $sample_4 save_ save_13C-1H_spin_state_selective_experiments_15 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-1H spin state selective experiments' _Sample_label $sample_5 save_ save_13C-1H_spin_state_selective_experiments_16 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-1H spin state selective experiments' _Sample_label $sample_6 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pH 6.6 . pH pressure 1 . atm 'ionic strength' 60 . mM stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 283 . K pH 6.6 . pH pressure 1 . atm 'ionic strength' 60 . mM stop_ save_ save_sample_conditions_3 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 278 . K pH 6.6 . pH pressure 1 . atm 'ionic strength' 60 . mM stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference 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 H 1 protons ppm 4.77 internal direct ? ? ? 1.0 DSS C 13 'methyl protons' ppm 0.0 . indirect ? ? ? 0.251449530 DSS N 15 'methyl protons' ppm 0.0 . 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_1 _Saveframe_category assigned_chemical_shifts loop_ _Software_label $Felix $NMRPipe $NMRDraw stop_ loop_ _Experiment_label '3D 1H-13C TROSY NOESY' '3D HCCH-COSY' '3D HCN' '2D intra base TOCSY' stop_ loop_ _Sample_label $sample_7 $sample_8 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name TAR 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 12.45 0.01 1 2 1 1 G N9 N 168.16 0.05 1 3 1 1 G H1' H 5.73 0.01 1 4 1 1 G H2' H 4.93 0.01 1 5 1 1 G H3' H 4.54 0.01 1 6 1 1 G H4' H 4.35 0.01 1 7 1 1 G H5' H 4.24 0.01 2 8 1 1 G H5'' H 4.05 0.01 2 9 1 1 G C1' C 90.90 0.05 1 10 1 1 G C2' C 75.055 0.05 1 11 1 1 G C4' C 83.75 0.05 1 12 1 1 G C5' C 66.76 0.05 1 13 1 1 G H8 H 8.15 0.01 1 14 1 1 G C2 C 154.40 0.05 1 15 1 1 G C8 C 139.72 0.05 1 16 2 2 A H2 H 7.57 0.01 1 17 2 2 A H8 H 8.11 0.01 1 18 2 2 A C8 C 140.55 0.05 1 19 2 2 A H1' H 6.05 0.01 1 20 2 2 A H2' H 4.76 0.01 1 21 2 2 A H3' H 4.70 0.01 1 22 2 2 A H4' H 4.61 0.01 1 23 2 2 A H5' H 4.56 0.01 2 24 2 2 A H5'' H 4.38 0.01 2 25 2 2 A C1' C 92.65 0.05 1 26 2 2 A C2' C 75.55 0.05 1 27 2 2 A C3' C 73.20 0.05 1 28 2 2 A C4' C 82.48 0.05 1 29 2 2 A C5' C 66.00 0.05 1 30 3 3 G H1 H 13.53 0.01 1 31 3 3 G H8 H 7.25 0.01 1 32 3 3 G C8 C 136.00 0.05 1 33 3 3 G N9 N 169.34 0.05 1 34 3 3 G H1' H 5.67 0.01 1 35 3 3 G H2' H 4.44 0.01 1 36 3 3 G H3' H 4.49 0.01 1 37 3 3 G C1' C 92.65 0.05 1 38 3 3 G C2' C 75.31 0.05 1 39 3 3 G C3' C 72.73 0.05 1 40 4 4 C H5 H 5.19 0.01 1 41 4 4 C H6 H 7.67 0.01 1 42 4 4 C C6 C 141.01 0.05 1 43 4 4 C H1' H 5.53 0.01 1 44 4 4 C H2' H 4.23 0.01 1 45 4 4 C H3' H 4.51 0.01 1 46 4 4 C C1' C 94.06 0.05 1 47 4 4 C C2' C 75.54 0.05 1 48 4 4 C C3' C 71.79 0.05 1 49 5 5 C H5 H 5.44 0.01 1 50 5 5 C H6 H 7.68 0.01 1 51 5 5 C C6 C 142.29 0.05 1 52 5 5 C H1' H 5.85 0.01 1 53 5 5 C H2' H 4.47 0.01 1 54 5 5 C H3' H 4.55 0.01 1 55 5 5 C H4' H 4.33 0.01 1 56 5 5 C H5' H 4.59 0.01 2 57 5 5 C H5'' H 4.13 0.01 2 58 5 5 C C1' C 93.59 0.05 1 59 5 5 C C2' C 76.48 0.05 1 60 5 5 C C3' C 72.26 0.05 1 61 5 5 C C4' C 81.87 0.05 1 62 5 5 C C5' C 64.30 0.05 1 63 6 6 C H5 H 5.12 0.01 1 64 6 6 C H6 H 8.38 0.01 1 65 6 6 C C6 C 144.38 0.05 1 66 6 6 C H1' H 5.50 0.01 1 67 6 6 C H2' H 4.44 0.01 1 68 6 6 C H3' H 4.75 0.01 1 69 6 6 C H4' H 4.48 0.01 1 70 6 6 C H5' H 4.62 0.01 2 71 6 6 C H5'' H 4.09 0.01 2 72 6 6 C C1' C 94.99 0.05 1 73 6 6 C C2' C 75.31 0.05 1 74 6 6 C C3' C 72.03 0.05 1 75 6 6 C C4' C 83.28 0.05 1 76 6 6 C C5' C 64.10 0.05 1 77 7 7 U H3 H 13.67 0.01 1 78 7 7 U H5 H 5.35 0.01 1 79 7 7 U H6 H 8.00 0.01 1 80 7 7 U C6 C 142.29 0.05 1 81 7 7 U N1 N 146.07 0.05 1 82 7 7 U H1' H 5.53 0.01 1 83 7 7 U H2' H 4.34 0.01 1 84 7 7 U H3' H 4.76 0.01 1 85 7 7 U H4' H 4.45 0.01 1 86 7 7 U H5' H 4.43 0.01 2 87 7 7 U H5'' H 4.19 0.01 2 88 7 7 U C1' C 93.35 0.05 1 89 7 7 U C2' C 75.31 0.05 1 90 7 7 U C3' C 71.79 0.05 1 91 7 7 U C4' C 94.42 0.05 1 92 7 7 U C5' C 64.40 0.05 1 93 8 8 G H1 H 11.68 0.01 1 94 8 8 G H8 H 7.78 0.01 1 95 8 8 G C8 C 136.93 0.05 1 96 8 8 G N9 N 170.47 0.05 1 97 8 8 G H1' H 5.78 0.01 1 98 8 8 G H2' H 4.29 0.01 1 99 8 8 G H3' H 4.83 0.01 1 100 8 8 G H4' H 4.43 0.01 1 101 8 8 G H5' H 4.46 0.01 2 102 8 8 G H5'' H 4.18 0.01 2 103 8 8 G C1' C 91.71 0.05 1 104 8 8 G C2' C 75.78 0.05 1 105 8 8 G C3' C 71.79 0.05 1 106 8 8 G C4' C 81.52 0.05 1 107 8 8 G C5' C 64.91 0.05 1 108 9 9 G H1 H 12.58 0.01 1 109 9 9 G H8 H 7.04 0.01 1 110 9 9 G C8 C 135.52 0.05 1 111 9 9 G N9 N 169.82 0.05 1 112 9 9 G H1' H 5.55 0.01 1 113 9 9 G H2' H 4.12 0.01 1 114 9 9 G H3' H 4.51 0.01 1 115 9 9 G H4' H 4.36 0.01 1 116 9 9 G H5' H 4.42 0.01 2 117 9 9 G H5'' H 4.06 0.01 2 118 9 9 G C1' C 91.95 0.05 1 119 9 9 G C2' C 76.01 0.05 1 120 9 9 G C3' C 71.79 0.05 1 121 9 9 G C4' C 81.40 0.05 1 122 9 9 G C5' C 64.53 0.05 1 123 10 10 G H1 H 12.08 0.01 1 124 10 10 G H8 H 6.86 0.01 1 125 10 10 G C8 C 135.19 0.05 1 126 10 10 G N9 N 169.24 0.05 1 127 10 10 G H1' H 5.54 0.01 1 128 10 10 G H2' H 4.33 0.01 1 129 10 10 G H3' H 4.36 0.01 1 130 10 10 G H4' H 4.33 0.01 1 131 10 10 G H5' H 4.33 0.01 1 132 10 10 G H5'' H 3.99 0.01 2 133 10 10 G C1' C 92.18 0.05 2 134 10 10 G C2' C 75.78 0.05 1 135 10 10 G C3' C 72.5 0.05 1 136 10 10 G C4' C 81.40 0.05 1 137 10 10 G C5' C 65.00 0.05 1 138 11 11 A H2 H 7.69 0.01 1 139 11 11 A H8 H 7.18 0.01 1 140 11 11 A C2 C 153.30 0.05 1 141 11 11 A C8 C 138.57 0.05 1 142 11 11 A H1' H 5.73 0.01 1 143 11 11 A H2' H 4.51 0.01 1 144 11 11 A H3' H 4.49 0.01 1 145 11 11 A C1' C 92.89 0.05 1 146 11 11 A C2' C 75.07 0.05 1 147 11 11 A C3' C 72.73 0.05 1 148 12 12 G H1 H 12.92 0.01 1 149 12 12 G H8 H 6.91 0.01 1 150 12 12 G C8 C 136.13 0.05 1 151 12 12 G N9 N 169.37 0.05 1 152 12 12 G H1' H 4.92 0.01 1 153 12 12 G H2' H 4.53 0.01 1 154 12 12 G H3' H 4.32 0.01 1 155 12 12 G H4' H 4.37 0.01 1 156 12 12 G H5' H 4.27 0.01 2 157 12 12 G H5'' H 3.99 0.01 2 158 12 12 G C1' C 92.45 0.05 1 159 12 12 G C2' C 75.07 0.05 1 160 12 12 G C3' C 73.20 0.05 1 161 12 12 G C4' C 81.99 0.05 1 162 12 12 G C5' C 65.94 0.05 1 163 13 13 G H1 H 13.37 0.01 1 164 13 13 G H8 H 7.36 0.01 1 165 13 13 G C8 C 136.57 0.05 1 166 13 13 G N9 N 169.64 0.05 1 167 13 13 G H1' H 5.75 0.01 1 168 13 13 G H2' H 4.67 0.01 1 169 13 13 G H3' H 4.24 0.01 1 170 13 13 G H4' H 4.42 0.01 1 171 13 13 G H5' H 4.00 0.01 2 172 13 13 G H5'' H 4.31 0.01 2 173 13 13 G C1' C 92.65 0.05 1 174 13 13 G C2' C 75.54 0.05 1 175 13 13 G C3' C 73.20 0.05 1 176 13 13 G C4' C 81.64 0.05 1 177 13 13 G C5' C 66.03 0.05 1 178 14 14 C H5 H 5.22 0.01 1 179 14 14 C H6 H 7.74 0.01 1 180 14 14 C C6 C 141.37 0.05 1 181 14 14 C H1' H 5.53 0.01 1 182 14 14 C H2' H 4.38 0.01 1 183 14 14 C H3' H 4.47 0.01 1 184 14 14 C C1' C 94.06 0.05 1 185 14 14 C C2' C 75.31 0.05 1 186 14 14 C C3' C 72.03 0.05 1 187 15 15 U H3 H 14.27 0.01 1 188 15 15 U H5 H 5.44 0.01 1 189 15 15 U H6 H 7.93 0.01 1 190 15 15 U C6 C 142.41 0.05 1 191 15 15 U N1 N 146.79 0.05 1 192 15 15 U H1' H 5.59 0.01 1 193 15 15 U H2' H 4.33 0.01 1 194 15 15 U H3' H 4.57 0.01 1 195 15 15 U H4' H 4.42 0.01 1 196 15 15 U H5' H 4.08 0.01 2 197 15 15 U H5'' H 4.08 0.01 2 198 15 15 U C1' C 94.21 0.05 1 199 15 15 U C2' C 75.31 0.05 1 200 15 15 U C3' C 71.79 0.05 1 201 15 15 U C4' C 81.99 0.05 1 202 15 15 U C5' C 64.19 0.05 1 203 16 16 C H5 H 5.68 0.01 1 204 16 16 C H6 H 7.76 0.01 1 205 16 16 C C6 C 142.53 0.05 1 206 16 16 C H1' H 5.82 0.01 1 207 16 16 C H2' H 4.01 0.01 1 208 16 16 C H3' H 4.22 0.01 1 209 16 16 C C1' C 92.65 0.05 1 210 16 16 C C2' C 77.42 0.05 1 211 16 16 C C3' C 69.92 0.05 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts loop_ _Software_label $Felix $NMRPipe $NMRDraw stop_ loop_ _Experiment_label '3D 1H-13C TROSY NOESY' '3D HCCH-COSY' '3D HCN' '2D intra base TOCSY' stop_ loop_ _Sample_label $sample_7 $sample_8 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name TAR*GA 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 17 1 G H1 H 13.15 0.01 1 2 17 1 G H8 H 8.14 0.01 1 3 17 1 G C8 C 139.90 0.05 1 4 17 1 G H1' H 5.67 0.01 1 5 17 1 G H2' H 4.83 0.01 1 6 17 1 G H4' H 4.50 0.01 1 7 17 1 G H5' H 4.40 0.01 2 8 17 1 G H5'' H 4.22 0.01 2 9 17 1 G C1' C 91.9 0.05 1 10 17 1 G C4' C 83.62 0.05 1 11 17 1 G C5' C 66.14 0.05 1 12 18 2 C H5 H 5.46 0.01 1 13 18 2 C H6 H 7.86 0.01 1 14 18 2 C C6 C 142.50 0.05 1 15 18 2 C H1' H 5.62 0.01 1 16 18 2 C H2' H 4.55 0.01 1 17 18 2 C H3' H 4.50 0.01 1 18 18 2 C H4' H 4.51 0.01 1 19 18 2 C H5' H 4.55 0.01 2 20 18 2 C H5'' H 4.23 0.01 2 21 18 2 C C1' C 94.36 0.05 1 22 18 2 C C2' C 75.25 0.05 1 23 18 2 C C3' C 72.50 0.05 1 24 18 2 C C4' C 82.24 0.05 1 25 18 2 C C5' C 65.26 0.05 1 26 19 3 U H3 H 14.0 0.01 1 27 19 3 U H5 H 5.51 0.01 1 28 19 3 U H6 H 7.83 0.01 1 29 19 3 U C6 C 141.9 0.05 1 30 19 3 U H1' H 5.55 0.01 1 31 19 3 U H2' H 4.36 0.01 1 32 19 3 U H3' H 4.59 0.01 1 33 19 3 U H4' H 4.45 0.01 1 34 19 3 U H5' H 4.50 0.01 2 35 19 3 U H5'' H 4.13 0.01 2 36 19 3 U C1' C 93.97 0.05 1 37 19 3 U C2' C 75.25 0.05 1 38 19 3 U C3' C 72.81 0.05 1 39 19 3 U C4' C 81.99 0.05 1 40 19 3 U C5' C 64.51 0.05 1 41 20 4 G H1 H 12.45 0.01 1 42 20 4 G H8 H 7.68 0.01 1 43 20 4 G C8 C 137.70 0.05 1 44 20 4 G H1' H 5.68 0.01 1 45 20 4 G H2' H 3.256 0.01 1 46 20 4 G H3' H 4.90 0.01 1 47 20 4 G H4' H 4.32 0.01 1 48 20 4 G H5' H 4.63 0.01 2 49 20 4 G H5'' H 4.16 0.01 2 50 20 4 G C1' C 92.71 0.05 1 51 20 4 G C2' C 76.12 0.05 1 52 20 4 G C3' C 72.63 0.05 1 53 20 4 G C4' C 81.99 0.05 1 54 20 4 G C5' C 64.26 0.05 1 55 21 5 G H1 H 13.51 0.01 1 56 21 5 G H8 H 8.07 0.01 1 57 21 5 G C8 C 140.9 0.05 1 58 21 5 G H1' H 6.11 0.01 1 59 21 5 G H2' H 4.68 0.01 1 60 21 5 G H3' H 4.94 0.01 1 61 21 5 G H4' H 4.42 0.01 1 62 21 5 G H5' H 4.55 0.01 2 63 21 5 G H5'' H 4.16 0.01 2 64 21 5 G C1' C 92.13 0.05 1 65 21 5 G C2' C 76.50 0.05 1 66 21 5 G C3' C 72.63 0.05 1 67 21 5 G C4' C 83.37 0.05 1 68 21 5 G C5' C 64.76 0.05 1 69 22 6 U H3 H 13.68 0.01 1 70 22 6 U H5 H 5.73 0.01 1 71 22 6 U H6 H 8.46 0.01 1 72 22 6 U C6 C 144.6 0.05 1 73 22 6 U H1' H 5.67 0.01 1 74 22 6 U H2' H 4.58 0.01 1 75 22 6 U H3' H 4.71 0.01 1 76 22 6 U H4' H 4.52 0.01 1 77 22 6 U H5' H 4.72 0.01 2 78 22 6 U H5'' H 4.17 0.01 2 79 22 6 U C1' C 94.65 0.05 1 80 22 6 U C2' C 75.00 0.05 1 81 22 6 U C3' C 72.63 0.05 1 82 22 6 U C4' C 83.12 0.05 1 83 22 6 U C5' C 64.13 0.05 1 84 23 7 C H5 H 5.67 0.01 1 85 23 7 C H6 H 8.24 0.01 1 86 23 7 C C6 C 143.20 0.05 1 87 23 7 C H1' H 5.72 0.01 1 88 23 7 C H2' H 4.16 0.01 1 89 23 7 C H3' H 4.71 0.01 1 90 23 7 C H4' H 4.48 0.01 1 91 23 7 C H5' H 4.64 0.01 2 92 23 7 C H5'' H 4.19 0.01 2 93 23 7 C C1' C 93.97 0.05 1 94 23 7 C C2' C 75.47 0.05 1 95 23 7 C C3' C 71.88 0.05 1 96 23 7 C C4' C 81.99 0.05 1 97 23 7 C C5' C 70.25 0.05 1 98 24 8 C H5 H 5.28 0.01 1 99 24 8 C H6 H 7.94 0.01 1 100 24 8 C C6 C 142.4 0.05 1 101 24 8 C H1' H 5.47 0.01 1 102 24 8 C H2' H 4.07 0.01 1 103 24 8 C H3' H 4.60 0.01 1 104 24 8 C H4' H 4.40 0.01 1 105 24 8 C H5' H 4.48 0.01 2 106 24 8 C H5'' H 4.04 0.01 2 107 24 8 C C1' C 93.34 0.05 1 108 24 8 C C2' C 75.74 0.05 1 109 24 8 C C3' C 71.63 0.05 1 110 24 8 C C4' C 81.74 0.05 1 111 24 8 C C5' C 65.13 0.05 1 112 25 9 C H5 H 5.40 0.01 1 113 25 9 C H6 H 7.76 0.01 1 114 25 9 C C6 C 140.95 0.05 1 115 25 9 C H1' H 5.47 0.01 1 116 25 9 C H2' H 4.35 0.01 1 117 25 9 C H3' H 4.56 0.01 1 118 25 9 C H4' H 4.34 0.01 1 119 25 9 C H5' H 4.39 0.01 2 120 25 9 C H5'' H 4.09 0.01 2 121 25 9 C C1' C 92.99 0.05 1 122 25 9 C C2' C 75.50 0.05 1 123 25 9 C C3' C 71.63 0.05 1 124 25 9 C C4' C 81.49 0.05 1 125 25 9 C C5' C 64.26 0.05 1 126 26 10 A H2 H 6.87 0.01 1 127 26 10 A H8 H 7.73 0.01 1 128 26 10 A C8 C 139.20 0.05 1 129 26 10 A H1' H 5.78 0.01 1 130 26 10 A H2' H 4.47 0.01 1 131 26 10 A H3' H 4.51 0.01 1 132 26 10 A H4' H 4.40 0.01 1 133 26 10 A H5' H 4.43 0.01 2 134 26 10 A H5'' H 4.09 0.01 2 135 26 10 A C1' C 92.27 0.05 1 136 26 10 A C2' C 76.00 0.05 1 137 26 10 A C3' C 72.63 0.05 1 138 26 10 A C4' C 81.49 0.05 1 139 26 10 A C5' C 65.13 0.05 1 140 27 11 G H1 H 12.50 0.01 1 141 27 11 G H8 H 6.64 0.01 1 142 27 11 G C8 C 136.00 0.05 1 143 27 11 G H1' H 5.04 0.01 1 144 27 11 G H2' H 4.47 0.01 1 145 27 11 G H3' H 4.20 0.01 1 146 27 11 G H4' H 4.35 0.01 1 147 27 11 G H5' H 4.24 0.01 2 148 27 11 G H5'' H 3.93 0.01 2 149 27 11 G C1' C 92.59 0.05 1 150 27 11 G C2' C 75.12 0.05 1 151 27 11 G C3' C 73.75 0.05 1 152 27 11 G C4' C 81.99 0.05 1 153 27 11 G C5' C 69.04 0.05 1 154 28 12 A H2 H 7.89 0.01 1 155 28 12 A H8 H 7.72 0.01 1 156 28 12 A C8 C 139.00 0.05 1 157 28 12 A H1' H 5.84 0.01 1 158 28 12 A H2' H 4.70 0.01 1 159 28 12 A H3' H 4.42 0.01 1 160 28 12 A H4' H 4.46 0.01 1 161 28 12 A C1' C 92.33 0.05 1 162 28 12 A C2' C 75.50 0.05 1 163 28 12 A C3' C 72.75 0.05 1 164 28 12 A C4' C 81.74 0.05 1 165 29 13 C H5 H 5.33 0.01 1 166 29 13 C H6 H 7.34 0.01 1 167 29 13 C C6 C 140.20 0.05 1 168 29 13 C H1' H 5.29 0.01 1 169 29 13 C H2' H 4.27 0.01 1 170 29 13 C H3' H 4.45 0.01 1 171 29 13 C C1' C 93.48 0.05 1 172 29 13 C C2' C 75.22 0.05 1 173 29 13 C C3' C 72.25 0.05 1 174 30 14 A H2 H 7.00 0.01 1 175 30 14 A H8 H 8.04 0.01 1 176 30 14 A C8 C 139.90 0.05 1 177 30 14 A H1' H 5.87 0.01 1 178 30 14 A H2' H 4.57 0.01 1 179 30 14 A H3' H 4.79 0.01 1 180 30 14 A H4' H 4.45 0.01 1 181 30 14 A C1' C 92.62 0.05 1 182 30 14 A C2' C 75.63 0.05 1 183 30 14 A C3' C 72.25 0.05 1 184 30 14 A C4' C 81.87 0.05 1 185 31 15 G H1 H 13.49 0.01 1 186 31 15 G H8 H 7.20 0.01 1 187 31 15 G C8 C 136.10 0.05 1 188 31 15 G H1' H 5.54 0.01 1 189 31 15 G H2' H 4.28 0.01 1 190 31 15 G H3' H 4.45 0.01 1 191 31 15 G H4' H 4.40 0.01 1 192 31 15 G C1' C 92.53 0.05 1 193 31 15 G C2' C 75.46 0.05 1 194 31 15 G C3' C 72.38 0.05 1 195 31 15 G C4' C 81.62 0.05 1 196 32 16 C H5 H 5.17 0.01 1 197 32 16 C H6 H 7.38 0.01 1 198 32 16 C C6 C 141.60 0.05 1 199 32 16 C H1' H 5.66 0.01 1 200 32 16 C H2' H 3.96 0.01 1 201 32 16 C H3' H 4.10 0.01 1 202 32 16 C H4' H 4.14 0.01 1 203 32 16 C H5' H 4.44 0.01 2 204 32 16 C H5'' H 3.99 0.01 2 205 32 16 C C1' C 92.84 0.05 1 206 32 16 C C2' C 77.49 0.05 1 207 32 16 C C3' C 69.50 0.05 1 208 32 16 C C4' C 83.24 0.05 1 209 32 16 C C5' C 65.01 0.05 1 stop_ save_