data_5852 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Structure of the Active Conformation of the Varkud Satellite Ribozyme Cleavage Site ; _BMRB_accession_number 5852 _BMRB_flat_file_name bmr5852.str _Entry_type original _Submission_date 2003-06-27 _Accession_date 2003-06-27 _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 Hoffmann B. . . 2 Mitchell G. T. . 3 Gendron P. . . 4 Major F. . . 5 Andersen A. A. . 6 Collins R. A. . 7 Legault P. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 212 "13C chemical shifts" 153 "15N chemical shifts" 69 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-09-12 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 5007 'VS RIBOZYME SUBSTRATE STEM-LOOP' stop_ _Original_release_date 2003-09-12 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR Structure of the Active Conformation of the Varkud Satellite Ribozyme Cleavage Site ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 22684532 _PubMed_ID 12782785 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hoffmann B. . . 2 Mitchell G. T. . 3 Gendron P. . . 4 Major F. . . 5 Andersen A. A. . 6 Collins R. A. . 7 Legault P. . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U. S. A.' _Journal_volume 100 _Journal_issue 12 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7003 _Page_last 7008 _Year 2003 _Details . loop_ _Keyword 'cleavage site' 'GNRA tetraloop' 'magnesium ion binding' 'riboze zipper' 'shared sheared G-A base pairs' 'sheared G-A base pairs' 'substrate hairpin' 'VS ribozyme' stop_ save_ ################################## # Molecular system description # ################################## save_system_SL1 _Saveframe_category molecular_system _Mol_system_name 'A mimic of the VS Ribozyme Hairpin Substrate' _Abbreviation_common SL1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SL1 $SL1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function Ribozyme stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_SL1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common 'A mimic of the VS Ribozyme Hairpin Substrate' _Abbreviation_common SL1 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 23 _Mol_residue_sequence ; GAGCGAAGACGAAAGUCGAG CUC ; loop_ _Residue_seq_code _Residue_label 1 G 2 A 3 G 4 C 5 G 6 A 7 A 8 G 9 A 10 C 11 G 12 A 13 A 14 A 15 G 16 U 17 C 18 G 19 A 20 G 21 C 22 U 23 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 $SL1 'Neurospora crassa' 5141 Eukaryota Fungi Neurospora crassa 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 $SL1 'cell free synthesis' . . . . . 'synthesized with T7 RNA polymerase' 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 $SL1 1.1 mM '[U-98% 13C; U-98% 15N]' D11-TRIS 10 mM . NaCl 50 mM . EDTA 0.2 mM . NaN3 0.05 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SL1 1.1 mM '[U-98% 13C; U-98% 15N]' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SL1 1.7 mM '[U-95% 15N]' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SL1 5.3 mM '[U-98% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.1 loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version 5.03 loop_ _Task 'data analysis' stop_ _Details . save_ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version 3.840 loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_MOLMOL _Saveframe_category software _Name Molmol _Version 2K.1 loop_ _Task 'data analysis' stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_DQF_COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF COSY' _Sample_label . save_ save_2D_15N_HSQC_(imino_optimized)_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N HSQC (imino optimized)' _Sample_label . save_ save_2D_15N_HSQC_(amino_optimized)_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N HSQC (amino optimized)' _Sample_label . save_ save_2D_13C_constant-time_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C constant-time HSQC' _Sample_label . save_ save_2D_13C_long_range_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C long range HSQC' _Sample_label . save_ save_2D_A-specific_(H)N(C)-TOCSY-(C)H_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D A-specific (H)N(C)-TOCSY-(C)H' _Sample_label . save_ save_2D_C-specific_H(NCCC)H_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D C-specific H(NCCC)H' _Sample_label . save_ save_2D_G-specific_H(NC)-TOCSY-(C)H_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D G-specific H(NC)-TOCSY-(C)H' _Sample_label . save_ save_2D_U-specific_H(NCCC)H_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D U-specific H(NCCC)H' _Sample_label . save_ save_2D_1H-15N_MQ-(HC)N(C)H_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N MQ-(HC)N(C)H' _Sample_label . save_ save_2D_HNN-COSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HNN-COSY' _Sample_label . save_ save_2D_H(CN)N(H)_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D H(CN)N(H)' _Sample_label . save_ save_3D_HCCH-COSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label . save_ save_3D_HCCH-TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label . save_ save_2D_watergate_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D watergate NOESY' _Sample_label . save_ save_2D_15N_CPMG-NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N CPMG-NOESY' _Sample_label . save_ save_3D_13C/15N-edited_HSQC-NOESY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C/15N-edited HSQC-NOESY' _Sample_label . save_ save_3D_13C-edited_HMQC-NOESY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-edited HMQC-NOESY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N HSQC (imino optimized)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N HSQC (amino optimized)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C constant-time HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C long range HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D A-specific (H)N(C)-TOCSY-(C)H' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D C-specific H(NCCC)H' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D G-specific H(NC)-TOCSY-(C)H' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D U-specific H(NCCC)H' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N MQ-(HC)N(C)H' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HNN-COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D H(CN)N(H)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D watergate NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N CPMG-NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C/15N-edited HSQC-NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-edited HMQC-NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 2 mM pH 7.0 0.2 n/a pressure 1 . atm temperature 298 0.5 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 C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 $sample_2 $sample_3 $sample_4 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name SL1 _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 G H8 H 8.012 0.01 1 2 . 1 G C8 C 138.797 0.2 1 3 . 1 G N9 N 169.163 0.2 1 4 . 1 G H1' H 5.682 0.01 1 5 . 1 G H2' H 4.834 0.01 1 6 . 1 G H3' H 4.624 0.01 1 7 . 1 G H4' H 4.348 0.01 1 8 . 1 G H5' H 4.001 0.01 2 9 . 1 G H5'' H 3.902 0.01 2 10 . 1 G C1' C 92.070 0.2 1 11 . 1 G C2' C 75.079 0.2 1 12 . 1 G C3' C 74.229 0.2 1 13 . 1 G C4' C 84.849 0.2 1 14 . 1 G C5' C 62.548 0.2 1 15 . 2 A H2 H 7.581 0.01 1 16 . 2 A H8 H 8.019 0.01 1 17 . 2 A C2 C 153.240 0.2 1 18 . 2 A C8 C 139.859 0.2 1 19 . 2 A N1 N 221.387 0.2 1 20 . 2 A N3 N 213.020 0.2 1 21 . 2 A N6 N 82.568 0.2 1 22 . 2 A N9 N 170.751 0.2 1 23 . 2 A H1' H 6.054 0.01 1 24 . 2 A H2' H 4.707 0.01 1 25 . 2 A H3' H 4.734 0.01 1 26 . 2 A H4' H 4.552 0.01 1 27 . 2 A H5' H 4.568 0.01 2 28 . 2 A H5'' H 4.256 0.01 2 29 . 2 A C1' C 92.920 0.2 1 30 . 2 A C2' C 75.733 0.2 1 31 . 2 A C3' C 72.951 0.2 1 32 . 2 A C4' C 82.303 0.2 1 33 . 2 A C5' C 65.304 0.2 1 34 . 3 G H1 H 13.381 0.01 1 35 . 3 G H8 H 7.200 0.01 1 36 . 3 G C8 C 135.611 0.2 1 37 . 3 G N1 N 148.267 0.2 1 38 . 3 G N2 N 74.945 0.2 1 39 . 3 G N9 N 169.313 0.2 1 40 . 3 G H1' H 5.641 0.01 1 41 . 3 G H2' H 4.429 0.01 1 42 . 3 G H3' H 4.386 0.01 1 43 . 3 G H4' H 4.437 0.01 1 44 . 3 G H5' H 4.479 0.01 2 45 . 3 G H5'' H 4.070 0.01 2 46 . 3 G C1' C 92.495 0.2 1 47 . 3 G C2' C 75.291 0.2 1 48 . 3 G C3' C 72.743 0.2 1 49 . 3 G C4' C 81.876 0.2 1 50 . 3 G C5' C 65.503 0.2 1 51 . 4 C H41 H 8.080 0.01 1 52 . 4 C H42 H 6.539 0.01 1 53 . 4 C H5 H 4.986 0.01 1 54 . 4 C H6 H 7.198 0.01 1 55 . 4 C C5 C 97.168 0.2 1 56 . 4 C C6 C 139.859 0.2 1 57 . 4 C N1 N 150.057 0.2 1 58 . 4 C N3 N 196.109 0.2 1 59 . 4 C N4 N 97.292 0.2 1 60 . 4 C H1' H 5.392 0.01 1 61 . 4 C H2' H 4.596 0.01 1 62 . 4 C H3' H 4.236 0.01 1 63 . 4 C H4' H 4.372 0.01 1 64 . 4 C H5' H 4.432 0.01 2 65 . 4 C H5'' H 4.038 0.01 2 66 . 4 C C1' C 94.195 0.2 1 67 . 4 C C2' C 75.278 0.2 1 68 . 4 C C3' C 72.531 0.2 1 69 . 4 C C4' C 82.093 0.2 1 70 . 4 C C5' C 65.309 0.2 1 71 . 5 G H21 H 6.539 0.01 1 72 . 5 G H22 H 6.539 0.01 1 73 . 5 G H8 H 7.825 0.01 1 74 . 5 G C8 C 137.310 0.2 1 75 . 5 G N2 N 77.853 0.2 1 76 . 5 G N9 N 169.956 0.2 1 77 . 5 G H1' H 5.670 0.01 1 78 . 5 G H2' H 4.301 0.01 1 79 . 5 G H3' H 4.729 0.01 1 80 . 5 G H4' H 4.458 0.01 1 81 . 5 G H5' H 4.435 0.01 2 82 . 5 G H5'' H 4.162 0.01 2 83 . 5 G C1' C 92.073 0.2 1 84 . 5 G C2' C 76.353 0.2 1 85 . 5 G C3' C 74.442 0.2 1 86 . 5 G C4' C 82.654 0.2 1 87 . 5 G C5' C 65.304 0.2 1 88 . 6 A H2 H 7.478 0.01 1 89 . 6 A H61 H 6.468 0.01 1 90 . 6 A H62 H 6.468 0.01 1 91 . 6 A H8 H 8.085 0.01 1 92 . 6 A C2 C 153.877 0.2 1 93 . 6 A C8 C 141.558 0.2 1 94 . 6 A N1 N 224.114 0.2 1 95 . 6 A N3 N 216.995 0.2 1 96 . 6 A N6 N 78.500 0.2 1 97 . 6 A N9 N 168.878 0.2 1 98 . 6 A H1' H 5.566 0.01 1 99 . 6 A H2' H 4.647 0.01 1 100 . 6 A H3' H 4.682 0.01 1 101 . 6 A H4' H 4.498 0.01 1 102 . 6 A H5' H 4.460 0.01 2 103 . 6 A H5'' H 4.157 0.01 2 104 . 6 A C1' C 91.674 0.2 1 105 . 6 A C2' C 75.716 0.2 1 106 . 6 A C3' C 74.442 0.2 1 107 . 6 A C4' C 84.000 0.2 1 108 . 6 A C5' C 66.159 0.2 1 109 . 7 A H2 H 7.944 0.01 1 110 . 7 A H61 H 6.403 0.01 1 111 . 7 A H62 H 6.403 0.01 1 112 . 7 A H8 H 7.876 0.01 1 113 . 7 A C2 C 154.939 0.2 1 114 . 7 A C8 C 139.859 0.2 1 115 . 7 A N1 N 226.014 0.2 1 116 . 7 A N3 N 215.493 0.2 1 117 . 7 A N6 N 80.009 0.2 1 118 . 7 A N9 N 169.960 0.2 1 119 . 7 A H1' H 5.764 0.01 1 120 . 7 A H2' H 4.657 0.01 1 121 . 7 A H3' H 4.638 0.01 1 122 . 7 A H4' H 4.478 0.01 1 123 . 7 A H5' H 4.452 0.01 2 124 . 7 A H5'' H 4.210 0.01 2 125 . 7 A C1' C 92.283 0.2 1 126 . 7 A C2' C 75.727 0.2 1 127 . 7 A C3' C 73.506 0.2 1 128 . 7 A C4' C 82.721 0.2 1 129 . 7 A C5' C 65.726 0.2 1 130 . 8 G H1 H 12.227 0.01 1 131 . 8 G H21 H 6.112 0.01 1 132 . 8 G H22 H 6.112 0.01 1 133 . 8 G H8 H 7.527 0.01 1 134 . 8 G C8 C 136.461 0.2 1 135 . 8 G N1 N 147.482 0.2 1 136 . 8 G N2 N 72.610 0.2 1 137 . 8 G N9 N 168.643 0.2 1 138 . 8 G H1' H 4.795 0.01 1 139 . 8 G H2' H 4.424 0.01 1 140 . 8 G H3' H 4.441 0.01 1 141 . 8 G H4' H 4.389 0.01 1 142 . 8 G H5' H 4.343 0.01 2 143 . 8 G H5'' H 4.123 0.01 2 144 . 8 G C1' C 91.652 0.2 1 145 . 8 G C2' C 75.291 0.2 1 146 . 8 G C3' C 73.592 0.2 1 147 . 8 G C4' C 82.513 0.2 1 148 . 8 G C5' C 66.378 0.2 1 149 . 9 A H2 H 7.723 0.01 1 150 . 9 A H8 H 7.701 0.01 1 151 . 9 A C2 C 153.877 0.2 1 152 . 9 A C8 C 139.434 0.2 1 153 . 9 A N1 N 223.187 0.2 1 154 . 9 A N3 N 212.199 0.2 1 155 . 9 A N6 N 84.036 0.2 1 156 . 9 A N9 N 170.331 0.2 1 157 . 9 A H1' H 5.897 0.01 1 158 . 9 A H2' H 4.451 0.01 1 159 . 9 A H3' H 4.503 0.01 1 160 . 9 A H4' H 4.454 0.01 1 161 . 9 A H5' H 4.480 0.01 2 162 . 9 A H5'' H 4.110 0.01 2 163 . 9 A C1' C 93.120 0.2 1 164 . 9 A C2' C 75.504 0.2 1 165 . 9 A C3' C 72.743 0.2 1 166 . 9 A C4' C 82.088 0.2 1 167 . 9 A C5' C 65.501 0.2 1 168 . 10 C H41 H 8.106 0.01 1 169 . 10 C H42 H 6.661 0.01 1 170 . 10 C H5 H 4.981 0.01 1 171 . 10 C H6 H 7.198 0.01 1 172 . 10 C C5 C 97.805 0.2 1 173 . 10 C C6 C 139.434 0.2 1 174 . 10 C N1 N 150.253 0.2 1 175 . 10 C N3 N 195.948 0.2 1 176 . 10 C N4 N 98.384 0.2 1 177 . 10 C H1' H 5.423 0.01 1 178 . 10 C H2' H 4.326 0.01 1 179 . 10 C H3' H 4.309 0.01 1 180 . 10 C H4' H 4.349 0.01 1 181 . 10 C H5' H 4.457 0.01 2 182 . 10 C H5'' H 4.037 0.01 2 183 . 10 C C1' C 93.582 0.2 1 184 . 10 C C2' C 76.120 0.2 1 185 . 10 C C3' C 71.893 0.2 1 186 . 10 C C4' C 81.663 0.2 1 187 . 10 C C5' C 64.468 0.2 1 188 . 11 G H21 H 6.553 0.01 1 189 . 11 G H22 H 6.553 0.01 1 190 . 11 G H8 H 7.492 0.01 1 191 . 11 G C8 C 136.461 0.2 1 192 . 11 G N2 N 77.248 0.2 1 193 . 11 G N9 N 169.761 0.2 1 194 . 11 G H1' H 5.648 0.01 1 195 . 11 G H2' H 4.425 0.01 1 196 . 11 G H3' H 4.658 0.01 1 197 . 11 G H4' H 4.375 0.01 1 198 . 11 G H5' H 4.383 0.01 2 199 . 11 G H5'' H 4.092 0.01 2 200 . 11 G C1' C 92.708 0.2 1 201 . 11 G C2' C 76.141 0.2 1 202 . 11 G C3' C 73.161 0.2 1 203 . 11 G C4' C 82.303 0.2 1 204 . 11 G C5' C 64.882 0.2 1 205 . 12 A H2 H 7.807 0.01 1 206 . 12 A H61 H 6.462 0.01 1 207 . 12 A H62 H 6.462 0.01 1 208 . 12 A H8 H 8.358 0.01 1 209 . 12 A C2 C 154.514 0.2 1 210 . 12 A C8 C 142.408 0.2 1 211 . 12 A N1 N 224.955 0.2 1 212 . 12 A N3 N 216.220 0.2 1 213 . 12 A N6 N 78.500 0.2 1 214 . 12 A N9 N 168.915 0.2 1 215 . 12 A H1' H 5.682 0.01 1 216 . 12 A H2' H 4.729 0.01 1 217 . 12 A H3' H 4.449 0.01 1 218 . 12 A H4' H 4.201 0.01 1 219 . 12 A H5' H 4.198 0.01 2 220 . 12 A H5'' H 3.950 0.01 2 221 . 12 A C1' C 91.433 0.2 1 222 . 12 A C2' C 75.936 0.2 1 223 . 12 A C3' C 74.301 0.2 1 224 . 12 A C4' C 83.798 0.2 1 225 . 12 A C5' C 65.094 0.2 1 226 . 13 A H2 H 7.778 0.01 1 227 . 13 A H61 H 6.364 0.01 1 228 . 13 A H62 H 6.364 0.01 1 229 . 13 A H8 H 7.925 0.01 1 230 . 13 A C2 C 154.514 0.2 1 231 . 13 A C8 C 140.496 0.2 1 232 . 13 A N1 N 226.204 0.2 1 233 . 13 A N3 N 215.366 0.2 1 234 . 13 A N6 N 79.744 0.2 1 235 . 13 A N9 N 169.614 0.2 1 236 . 13 A H1' H 5.431 0.01 1 237 . 13 A H2' H 4.343 0.01 1 238 . 13 A H3' H 4.554 0.01 1 239 . 13 A H4' H 4.242 0.01 1 240 . 13 A H5' H 3.878 0.01 2 241 . 13 A H5'' H 3.953 0.01 2 242 . 13 A C1' C 92.070 0.2 1 243 . 13 A C2' C 76.566 0.2 1 244 . 13 A C3' C 74.867 0.2 1 245 . 13 A C4' C 83.796 0.2 1 246 . 13 A C5' C 65.502 0.2 1 247 . 14 A H2 H 8.064 0.01 1 248 . 14 A H61 H 6.850 0.01 1 249 . 14 A H62 H 6.850 0.01 1 250 . 14 A H8 H 8.182 0.01 1 251 . 14 A C2 C 155.357 0.2 1 252 . 14 A C8 C 141.133 0.2 1 253 . 14 A N1 N 226.319 0.2 1 254 . 14 A N3 N 217.607 0.2 1 255 . 14 A N6 N 80.507 0.2 1 256 . 14 A N9 N 172.305 0.2 1 257 . 14 A H1' H 6.014 0.01 1 258 . 14 A H2' H 4.586 0.01 1 259 . 14 A H3' H 5.149 0.01 1 260 . 14 A H4' H 4.460 0.01 1 261 . 14 A H5' H 4.486 0.01 2 262 . 14 A H5'' H 4.348 0.01 2 263 . 14 A C1' C 92.075 0.2 1 264 . 14 A C2' C 76.862 0.2 1 265 . 14 A C3' C 74.027 0.2 1 266 . 14 A C4' C 82.725 0.2 1 267 . 14 A C5' C 66.159 0.2 1 268 . 15 G H1 H 12.952 0.01 1 269 . 15 G H8 H 7.825 0.01 1 270 . 15 G C8 C 137.310 0.2 1 271 . 15 G N1 N 147.894 0.2 1 272 . 15 G N2 N 74.839 0.2 1 273 . 15 G N9 N 168.799 0.2 1 274 . 15 G H1' H 3.736 0.01 1 275 . 15 G H2' H 4.225 0.01 1 276 . 15 G H3' H 4.089 0.01 1 277 . 15 G H4' H 4.226 0.01 1 278 . 15 G H5' H 4.294 0.01 2 279 . 15 G H5'' H 4.198 0.01 2 280 . 15 G C1' C 93.112 0.2 1 281 . 15 G C2' C 74.654 0.2 1 282 . 15 G C3' C 74.446 0.2 1 283 . 15 G C4' C 82.938 0.2 1 284 . 15 G C5' C 69.557 0.2 1 285 . 16 U H3 H 14.184 0.01 1 286 . 16 U H5 H 5.003 0.01 1 287 . 16 U H6 H 7.654 0.01 1 288 . 16 U C5 C 102.478 0.2 1 289 . 16 U C6 C 141.983 0.2 1 290 . 16 U N1 N 147.066 0.2 1 291 . 16 U N3 N 162.533 0.2 1 292 . 16 U H1' H 5.555 0.01 1 293 . 16 U H2' H 4.475 0.01 1 294 . 16 U H3' H 4.416 0.01 1 295 . 16 U H4' H 4.347 0.01 1 296 . 16 U H5' H 4.429 0.01 2 297 . 16 U H5'' H 4.016 0.01 2 298 . 16 U C1' C 93.770 0.2 1 299 . 16 U C2' C 75.282 0.2 1 300 . 16 U C3' C 72.106 0.2 1 301 . 16 U C4' C 82.100 0.2 1 302 . 16 U C5' C 64.052 0.2 1 303 . 17 C H41 H 7.904 0.01 1 304 . 17 C H42 H 6.586 0.01 1 305 . 17 C H5 H 5.364 0.01 1 306 . 17 C H6 H 7.410 0.01 1 307 . 17 C C5 C 97.805 0.2 1 308 . 17 C C6 C 140.921 0.2 1 309 . 17 C N1 N 151.024 0.2 1 310 . 17 C N3 N 197.491 0.2 1 311 . 17 C N4 N 96.260 0.2 1 312 . 17 C H1' H 5.539 0.01 1 313 . 17 C H2' H 4.156 0.01 1 314 . 17 C H3' H 4.230 0.01 1 315 . 17 C H4' H 4.355 0.01 1 316 . 17 C H5' H 4.475 0.01 2 317 . 17 C H5'' H 4.098 0.01 2 318 . 17 C C1' C 94.404 0.2 1 319 . 17 C C2' C 75.929 0.2 1 320 . 17 C C3' C 72.532 0.2 1 321 . 17 C C4' C 82.093 0.2 1 322 . 17 C C5' C 65.521 0.2 1 323 . 18 G H21 H 6.661 0.01 1 324 . 18 G H22 H 6.661 0.01 1 325 . 18 G H8 H 8.027 0.01 1 326 . 18 G C8 C 138.160 0.2 1 327 . 18 G N2 N 77.378 0.2 1 328 . 18 G N9 N 169.515 0.2 1 329 . 18 G H1' H 5.555 0.01 1 330 . 18 G H2' H 4.586 0.01 1 331 . 18 G H3' H 4.844 0.01 1 332 . 18 G H4' H 4.522 0.01 1 333 . 18 G H5' H 4.238 0.01 2 334 . 18 G H5'' H 4.150 0.01 2 335 . 18 G C1' C 90.584 0.2 1 336 . 18 G C2' C 76.980 0.2 1 337 . 18 G C3' C 75.943 0.2 1 338 . 18 G C4' C 85.262 0.2 1 339 . 18 G C5' C 66.583 0.2 1 340 . 19 A H2 H 7.675 0.01 1 341 . 19 A H61 H 6.774 0.01 1 342 . 19 A H62 H 6.774 0.01 1 343 . 19 A H8 H 7.773 0.01 1 344 . 19 A C2 C 154.079 0.2 1 345 . 19 A C8 C 140.284 0.2 1 346 . 19 A N1 N 224.493 0.2 1 347 . 19 A N3 N 215.402 0.2 1 348 . 19 A N6 N 81.900 0.2 1 349 . 19 A N9 N 169.930 0.2 1 350 . 19 A H1' H 5.544 0.01 1 351 . 19 A H2' H 4.631 0.01 1 352 . 19 A H3' H 4.453 0.01 1 353 . 19 A H4' H 4.468 0.01 1 354 . 19 A H5' H 4.427 0.01 2 355 . 19 A H5'' H 4.232 0.01 2 356 . 19 A C1' C 92.283 0.2 1 357 . 19 A C2' C 75.758 0.2 1 358 . 19 A C3' C 74.229 0.2 1 359 . 19 A C4' C 82.480 0.2 1 360 . 19 A C5' C 67.428 0.2 1 361 . 20 G H1 H 13.129 0.01 1 362 . 20 G H8 H 7.565 0.01 1 363 . 20 G C8 C 136.438 0.2 1 364 . 20 G N1 N 149.023 0.2 1 365 . 20 G N2 N 74.823 0.2 1 366 . 20 G N9 N 168.757 0.2 1 367 . 20 G H1' H 4.098 0.01 1 368 . 20 G H2' H 4.287 0.01 1 369 . 20 G H3' H 4.250 0.01 1 370 . 20 G H4' H 4.255 0.01 1 371 . 20 G H5' H 4.222 0.01 2 372 . 20 G H5'' H 4.113 0.01 2 373 . 20 G C1' C 92.283 0.2 1 374 . 20 G C2' C 74.653 0.2 1 375 . 20 G C3' C 73.592 0.2 1 376 . 20 G C4' C 82.305 0.2 1 377 . 20 G C5' C 67.002 0.2 1 378 . 21 C H41 H 8.532 0.01 1 379 . 21 C H42 H 6.798 0.01 1 380 . 21 C H5 H 5.180 0.01 1 381 . 21 C H6 H 7.567 0.01 1 382 . 21 C C5 C 96.956 0.2 1 383 . 21 C C6 C 141.346 0.2 1 384 . 21 C N1 N 151.039 0.2 1 385 . 21 C N3 N 197.526 0.2 1 386 . 21 C N4 N 98.543 0.2 1 387 . 21 C H1' H 5.465 0.01 1 388 . 21 C H2' H 4.351 0.01 1 389 . 21 C H3' H 4.380 0.01 1 390 . 21 C H4' H 4.368 0.01 1 391 . 21 C H5' H 4.432 0.01 2 392 . 21 C H5'' H 4.021 0.01 2 393 . 21 C C1' C 94.196 0.2 1 394 . 21 C C2' C 75.291 0.2 1 395 . 21 C C3' C 72.106 0.2 1 396 . 21 C C4' C 82.088 0.2 1 397 . 21 C C5' C 64.705 0.2 1 398 . 22 U H3 H 14.246 0.01 1 399 . 22 U H5 H 5.401 0.01 1 400 . 22 U H6 H 7.916 0.01 1 401 . 22 U C5 C 103.343 0.2 1 402 . 22 U C6 C 142.195 0.2 1 403 . 22 U N1 N 146.743 0.2 1 404 . 22 U N3 N 162.831 0.2 1 405 . 22 U H1' H 5.573 0.01 1 406 . 22 U H2' H 4.307 0.01 1 407 . 22 U H3' H 4.535 0.01 1 408 . 22 U H4' H 4.382 0.01 1 409 . 22 U H5' H 4.551 0.01 2 410 . 22 U H5'' H 4.051 0.01 2 411 . 22 U C1' C 93.991 0.2 1 412 . 22 U C2' C 75.291 0.2 1 413 . 22 U C3' C 71.893 0.2 1 414 . 22 U C4' C 82.093 0.2 1 415 . 22 U C5' C 64.257 0.2 1 416 . 23 C H41 H 8.227 0.01 1 417 . 23 C H42 H 6.983 0.01 1 418 . 23 C H5 H 5.676 0.01 1 419 . 23 C H6 H 7.750 0.01 1 420 . 23 C C5 C 97.834 0.2 1 421 . 23 C C6 C 142.408 0.2 1 422 . 23 C N1 N 152.693 0.2 1 423 . 23 C N4 N 97.316 0.2 1 424 . 23 C H1' H 5.829 0.01 1 425 . 23 C H2' H 3.983 0.01 1 426 . 23 C H3' H 4.185 0.01 1 427 . 23 C H4' H 4.175 0.01 1 428 . 23 C H5' H 4.472 0.01 2 429 . 23 C H5'' H 4.027 0.01 2 430 . 23 C C1' C 92.698 0.2 1 431 . 23 C C2' C 77.403 0.2 1 432 . 23 C C3' C 69.982 0.2 1 433 . 23 C C4' C 83.353 0.2 1 434 . 23 C C5' C 65.296 0.2 1 stop_ save_