data_30108 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structures of the apo state fluoride riboswitch ; _BMRB_accession_number 30108 _BMRB_flat_file_name bmr30108.str _Entry_type original _Submission_date 2016-06-14 _Accession_date 2016-06-14 _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 Zhang Q. . . 2 Zhao B. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 290 "13C chemical shifts" 240 "15N chemical shifts" 19 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-07-14 original BMRB . stop_ _Original_release_date 2016-11-11 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structures of the apo state fluoride riboswitch ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhang Q. . . 2 Zhao B. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'riboswitch (47-MER)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common 'riboswitch (47-MER)' _Molecular_mass 15053.960 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 47 _Mol_residue_sequence ; GGCGAUGGUGUUCGCCAUAA ACGCUCUUCGGAGCUAAUGA CACCUAC ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 G 2 2 G 3 3 C 4 4 G 5 5 A 6 6 U 7 7 G 8 8 G 9 9 U 10 10 G 11 11 U 12 12 U 13 13 C 14 14 G 15 15 C 16 16 C 17 17 A 18 18 U 19 19 A 20 20 A 21 21 A 22 22 C 23 23 G 24 24 C 25 25 U 26 26 C 27 27 U 28 28 U 29 29 C 30 30 G 31 31 G 32 32 A 33 33 G 34 34 C 35 35 U 36 36 A 37 37 A 38 38 U 39 39 G 40 40 A 41 41 C 42 42 A 43 43 C 44 44 C 45 45 U 46 46 A 47 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 $entity_1 . 32630 . . . . 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 $entity_1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.0 mM RNA (47mer), 10 mM magnesium chloride, 10 mM sodium phosphate, 50 mM potassium chloride, 50 uM EDTA, 95% H2O/5% D2O.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling EDTA 50 uM 'natural abundance' $entity_1 1.0 mM 'natural abundance' 'magnesium chloride' 10 mM 'natural abundance' 'potassium chloride' 50 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1.0 mM RNA (47mer), 10 mM magnesium chloride, 10 mM sodium phosphate, 50 mM potassium chloride, 50 uM EDTA, 100% D2O.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling EDTA 50 uM 'natural abundance' $entity_1 1.0 mM 'natural abundance' 'magnesium chloride' 10 mM 'natural abundance' 'potassium chloride' 50 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details ; 1.0 mM [U-100% 13C; U-100% 15N] RNA (47mer), 10 mM magnesium chloride, 10 mM sodium phosphate, 50 mM potassium chloride, 50 uM EDTA, 95% H2O/5% D2O. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling EDTA 50 uM 'natural abundance' $entity_1 1.0 mM '[U-100% 13C; U-100% 15N]' 'magnesium chloride' 10 mM 'natural abundance' 'potassium chloride' 50 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details ; 1.0 mM [U-100% 13C; U-100% 15N] RNA (47mer), 10 mM magnesium chloride, 10 mM sodium phosphate, 50 mM potassium chloride, 50 uM EDTA, 100% D2O. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling EDTA 50 uM 'natural abundance' $entity_1 1.0 mM '[U-100% 13C; U-100% 15N]' 'magnesium chloride' 10 mM 'natural abundance' 'potassium chloride' 50 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details ; 1.0 mM [U-13C; U-15N]-Gua RNA (47mer), 10 mM magnesium chloride, 10 mM sodium phosphate, 50 mM potassium chloride, 50 uM EDTA, 100% D2O. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling EDTA 50 uM 'natural abundance' $entity_1 1.0 mM '[U-13C; U-15N]-Gua' 'magnesium chloride' 10 mM 'natural abundance' 'potassium chloride' 50 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_sample_6 _Saveframe_category sample _Sample_type solution _Details ; 1.0 mM [U-13C; U-15N]-Ade ;[U-13C; U-15N]-Ura RNA (47mer), 10 mM magnesium chloride, 10 mM sodium phosphate, 50 mM potassium chloride, 50 uM EDTA, 100% D2O. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling EDTA 50 uM 'natural abundance' $entity_1 1.0 mM '[U-13C; U-15N]-Ade ;[U-13C; U-15N]-Ura' 'magnesium chloride' 10 mM 'natural abundance' 'potassium chloride' 50 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name SPARKY _Version 3.110 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name TOPSPIN _Version 3.2 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 'data analysis' processing stop_ _Details . save_ save_software_4 _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_5 save_ save_2D_1H-13C_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_4 save_ save_2D_HCCH_COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HCCH COSY' _Sample_label $sample_5 save_ save_2D_1H-13C_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_6 save_ save_2D_HCCH_COSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HCCH COSY' _Sample_label $sample_6 save_ save_31P_spin-echo_11 _Saveframe_category NMR_applied_experiment _Experiment_name '31P spin-echo' _Sample_label $sample_6 save_ save_31P_spin-echo_12 _Saveframe_category NMR_applied_experiment _Experiment_name '31P spin-echo' _Sample_label $sample_5 save_ save_3D_HCCH-TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_6 save_ save_3D_HCCH-TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_5 save_ save_2D_1H-13C_HSQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 save_ save_CH-HCCH_spin-echo_16 _Saveframe_category NMR_applied_experiment _Experiment_name 'CH-HCCH spin-echo' _Sample_label $sample_5 save_ save_2D_1H-15N_HSQC_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_CH-HCCH_spin-echo_18 _Saveframe_category NMR_applied_experiment _Experiment_name 'CH-HCCH spin-echo' _Sample_label $sample_6 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 80 . mM pH 6.4 . pH pressure 1 . atm temperature 303 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 80 . mM pH 6.4 . pH pressure 1 . atm temperature 283 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_2 stop_ loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D HCCH COSY' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 $sample_4 $sample_5 $sample_6 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 12.777 . . 2 1 1 G H1' H 5.966 . . 3 1 1 G H2' H 5.026 . . 4 1 1 G H3' H 4.816 . . 5 1 1 G H4' H 4.593 . . 6 1 1 G H5' H 4.558 . . 7 1 1 G H5'' H 4.337 . . 8 1 1 G H8 H 8.256 . . 9 1 1 G C1' C 91.293 . . 10 1 1 G C2' C 72.386 . . 11 1 1 G C3' C 70.755 . . 12 1 1 G C4' C 80.303 . . 13 1 1 G C5' C 63.304 . . 14 1 1 G C8 C 137.533 . . 15 1 1 G N1 N 148.209 . . 16 2 2 G H1 H 13.332 . . 17 2 2 G H1' H 5.597 . . 18 2 2 G H2' H 4.538 . . 19 2 2 G H3' H 4.563 . . 20 2 2 G H4' H 4.449 . . 21 2 2 G H5' H 4.495 . . 22 2 2 G H5'' H 4.104 . . 23 2 2 G H8 H 7.588 . . 24 2 2 G C1' C 90.611 . . 25 2 2 G C2' C 72.622 . . 26 2 2 G C3' C 70.099 . . 27 2 2 G C4' C 79.220 . . 28 2 2 G C5' C 62.986 . . 29 2 2 G C8 C 134.469 . . 30 2 2 G N1 N 149.255 . . 31 3 3 C H5 H 5.141 . . 32 3 3 C H6 H 7.380 . . 33 3 3 C C5 C 95.189 . . 34 3 3 C C6 C 138.167 . . 35 4 4 G H1 H 12.132 . . 36 4 4 G H1' H 5.723 . . 37 4 4 G H2' H 4.245 . . 38 4 4 G H3' H 5.021 . . 39 4 4 G H4' H 4.458 . . 40 4 4 G H8 H 7.626 . . 41 4 4 G C1' C 88.822 . . 42 4 4 G C2' C 76.040 . . 43 4 4 G C3' C 70.542 . . 44 4 4 G C4' C 79.397 . . 45 4 4 G C5' C 63.113 . . 46 4 4 G C8 C 135.176 . . 47 4 4 G N1 N 147.713 . . 48 5 5 A H1' H 6.330 . . 49 5 5 A H2 H 7.636 . . 50 5 5 A H2' H 4.629 . . 51 5 5 A H3' H 5.011 . . 52 5 5 A H4' H 4.579 . . 53 5 5 A H5' H 4.678 . . 54 5 5 A H5'' H 4.539 . . 55 5 5 A H8 H 8.310 . . 56 5 5 A C1' C 91.311 . . 57 5 5 A C2 C 151.560 . . 58 5 5 A C2' C 74.317 . . 59 5 5 A C3' C 75.949 . . 60 5 5 A C4' C 76.955 . . 61 5 5 A C5' C 65.615 . . 62 5 5 A C8 C 138.440 . . 63 6 6 U H1' H 6.260 . . 64 6 6 U H2' H 4.605 . . 65 6 6 U H3' H 5.001 . . 66 6 6 U H4' H 4.340 . . 67 6 6 U H5 H 4.790 . . 68 6 6 U H5' H 4.399 . . 69 6 6 U H6 H 7.574 . . 70 6 6 U C1' C 90.695 . . 71 6 6 U C2' C 73.527 . . 72 6 6 U C3' C 71.285 . . 73 6 6 U C4' C 81.627 . . 74 6 6 U C5 C 101.229 . . 75 6 6 U C5' C 62.765 . . 76 6 6 U C6 C 142.388 . . 77 7 7 G H1 H 12.446 . . 78 7 7 G H1' H 5.351 . . 79 7 7 G H2' H 4.491 . . 80 7 7 G H3' H 4.154 . . 81 7 7 G H4' H 4.388 . . 82 7 7 G H5' H 4.369 . . 83 7 7 G H5'' H 4.004 . . 84 7 7 G H8 H 6.646 . . 85 7 7 G C1' C 90.486 . . 86 7 7 G C2' C 72.106 . . 87 7 7 G C3' C 70.814 . . 88 7 7 G C4' C 79.789 . . 89 7 7 G C5' C 64.337 . . 90 7 7 G C8 C 133.263 . . 91 7 7 G N1 N 148.216 . . 92 8 8 G H1 H 12.891 . . 93 8 8 G H1' H 5.672 . . 94 8 8 G H2' H 4.245 . . 95 8 8 G H8 H 6.921 . . 96 8 8 G C1' C 91.145 . . 97 8 8 G C2' C 72.529 . . 98 8 8 G C8 C 134.027 . . 99 8 8 G N1 N 149.238 . . 100 9 9 U H1' H 5.577 . . 101 9 9 U H2' H 4.543 . . 102 9 9 U H3 H 13.370 . . 103 9 9 U H5 H 4.820 . . 104 9 9 U H6 H 7.790 . . 105 9 9 U C1' C 90.900 . . 106 9 9 U C5 C 100.572 . . 107 9 9 U C6 C 139.134 . . 108 9 9 U N3 N 161.790 . . 109 10 10 G H1 H 12.593 . . 110 10 10 G H1' H 5.810 . . 111 10 10 G H2' H 4.385 . . 112 10 10 G H3' H 4.477 . . 113 10 10 G H4' H 4.469 . . 114 10 10 G H5' H 4.453 . . 115 10 10 G H8 H 7.506 . . 116 10 10 G C1' C 90.397 . . 117 10 10 G C2' C 72.933 . . 118 10 10 G C3' C 69.993 . . 119 10 10 G C4' C 79.036 . . 120 10 10 G C5' C 63.052 . . 121 10 10 G C8 C 133.582 . . 122 10 10 G N1 N 147.805 . . 123 11 11 U H1' H 5.338 . . 124 11 11 U H2' H 4.507 . . 125 11 11 U H3 H 14.175 . . 126 11 11 U H3' H 4.282 . . 127 11 11 U H4' H 4.374 . . 128 11 11 U H5 H 5.079 . . 129 11 11 U H6 H 7.484 . . 130 11 11 U C1' C 91.525 . . 131 11 11 U C2' C 72.607 . . 132 11 11 U C3' C 69.143 . . 133 11 11 U C4' C 79.319 . . 134 11 11 U C5 C 101.099 . . 135 11 11 U C6 C 138.503 . . 136 11 11 U N3 N 162.596 . . 137 12 12 U H1' H 5.573 . . 138 12 12 U H2' H 4.226 . . 139 12 12 U H3 H 12.255 . . 140 12 12 U H5 H 5.776 . . 141 12 12 U H6 H 8.077 . . 142 12 12 U C1' C 91.353 . . 143 12 12 U C5 C 102.767 . . 144 12 12 U C6 C 139.329 . . 145 12 12 U N3 N 159.753 . . 146 13 13 C H1' H 5.477 . . 147 13 13 C H5 H 5.673 . . 148 13 13 C H6 H 7.764 . . 149 13 13 C C1' C 91.553 . . 150 13 13 C C5 C 96.131 . . 151 13 13 C C6 C 139.463 . . 152 14 14 G H1 H 13.051 . . 153 14 14 G H1' H 5.965 . . 154 14 14 G H2' H 4.658 . . 155 14 14 G H3' H 4.570 . . 156 14 14 G H4' H 4.608 . . 157 14 14 G H8 H 7.651 . . 158 14 14 G C1' C 91.129 . . 159 14 14 G C2' C 72.187 . . 160 14 14 G C3' C 69.997 . . 161 14 14 G C4' C 79.212 . . 162 14 14 G C8 C 133.978 . . 163 14 14 G N1 N 148.845 . . 164 15 15 C H1' H 5.462 . . 165 15 15 C H5 H 5.233 . . 166 15 15 C H6 H 7.750 . . 167 15 15 C C1' C 92.115 . . 168 15 15 C C5 C 94.332 . . 169 15 15 C C6 C 138.877 . . 170 16 16 C H1' H 5.807 . . 171 16 16 C H5 H 5.456 . . 172 16 16 C H6 H 7.820 . . 173 16 16 C C1' C 92.680 . . 174 16 16 C C5 C 94.939 . . 175 16 16 C C6 C 139.138 . . 176 17 17 A H1' H 5.932 . . 177 17 17 A H2 H 7.618 . . 178 17 17 A H2' H 4.511 . . 179 17 17 A H3' H 4.648 . . 180 17 17 A H4' H 4.175 . . 181 17 17 A H5' H 4.653 . . 182 17 17 A H5'' H 3.964 . . 183 17 17 A H8 H 8.262 . . 184 17 17 A C1' C 86.811 . . 185 17 17 A C2 C 152.640 . . 186 17 17 A C2' C 75.106 . . 187 17 17 A C3' C 76.918 . . 188 17 17 A C4' C 82.771 . . 189 17 17 A C5' C 64.524 . . 190 17 17 A C8 C 139.710 . . 191 18 18 U H1' H 5.617 . . 192 18 18 U H2' H 4.203 . . 193 18 18 U H3' H 4.467 . . 194 18 18 U H4' H 4.050 . . 195 18 18 U H5 H 5.913 . . 196 18 18 U H5' H 3.634 . . 197 18 18 U H6 H 7.590 . . 198 18 18 U C1' C 87.558 . . 199 18 18 U C2' C 73.139 . . 200 18 18 U C3' C 75.704 . . 201 18 18 U C4' C 81.500 . . 202 18 18 U C5 C 103.268 . . 203 18 18 U C5' C 64.527 . . 204 18 18 U C6 C 141.543 . . 205 19 19 A H1' H 5.482 . . 206 19 19 A H2 H 7.991 . . 207 19 19 A H2' H 4.041 . . 208 19 19 A H3' H 4.632 . . 209 19 19 A H4' H 4.396 . . 210 19 19 A H5' H 4.169 . . 211 19 19 A H5'' H 4.087 . . 212 19 19 A H8 H 7.992 . . 213 19 19 A C1' C 87.991 . . 214 19 19 A C2 C 153.698 . . 215 19 19 A C2' C 72.381 . . 216 19 19 A C3' C 72.888 . . 217 19 19 A C4' C 80.622 . . 218 19 19 A C5' C 65.816 . . 219 19 19 A C8 C 138.982 . . 220 20 20 A H1' H 5.859 . . 221 20 20 A H2 H 8.543 . . 222 20 20 A H2' H 4.279 . . 223 20 20 A H3' H 4.871 . . 224 20 20 A H4' H 4.331 . . 225 20 20 A H5' H 4.437 . . 226 20 20 A H5'' H 4.271 . . 227 20 20 A H8 H 7.942 . . 228 20 20 A C1' C 89.138 . . 229 20 20 A C2 C 154.931 . . 230 20 20 A C3' C 71.115 . . 231 20 20 A C4' C 80.936 . . 232 20 20 A C5' C 63.721 . . 233 20 20 A C8 C 138.607 . . 234 21 21 A H1' H 5.920 . . 235 21 21 A H2 H 8.230 . . 236 21 21 A H2' H 4.175 . . 237 21 21 A H3' H 4.302 . . 238 21 21 A H4' H 4.239 . . 239 21 21 A H5' H 4.166 . . 240 21 21 A H5'' H 4.021 . . 241 21 21 A H8 H 8.315 . . 242 21 21 A C1' C 87.874 . . 243 21 21 A C2 C 153.382 . . 244 21 21 A C2' C 75.825 . . 245 21 21 A C3' C 69.788 . . 246 21 21 A C4' C 83.354 . . 247 21 21 A C5' C 63.982 . . 248 21 21 A C8 C 138.528 . . 249 22 22 C H1' H 5.967 . . 250 22 22 C H2' H 4.304 . . 251 22 22 C H5 H 5.805 . . 252 22 22 C H6 H 7.817 . . 253 22 22 C C1' C 90.901 . . 254 22 22 C C5 C 95.994 . . 255 22 22 C C6 C 140.788 . . 256 23 23 G H1 H 13.136 . . 257 23 23 G H1' H 5.427 . . 258 23 23 G H2' H 4.633 . . 259 23 23 G H3' H 4.574 . . 260 23 23 G H4' H 4.431 . . 261 23 23 G H5' H 4.269 . . 262 23 23 G H5'' H 4.122 . . 263 23 23 G H8 H 7.162 . . 264 23 23 G C1' C 91.319 . . 265 23 23 G C2' C 72.187 . . 266 23 23 G C3' C 69.869 . . 267 23 23 G C4' C 80.316 . . 268 23 23 G C5' C 62.861 . . 269 23 23 G C8 C 135.462 . . 270 23 23 G N1 N 148.816 . . 271 24 24 C H1' H 5.563 . . 272 24 24 C H5 H 5.228 . . 273 24 24 C H6 H 7.793 . . 274 24 24 C C1' C 91.900 . . 275 24 24 C C5 C 94.610 . . 276 24 24 C C6 C 139.546 . . 277 25 25 U H1' H 5.581 . . 278 25 25 U H2' H 4.590 . . 279 25 25 U H3 H 13.958 . . 280 25 25 U H5 H 5.434 . . 281 25 25 U H6 H 7.926 . . 282 25 25 U C1' C 91.500 . . 283 25 25 U C5 C 101.183 . . 284 25 25 U C6 C 140.055 . . 285 25 25 U N3 N 163.004 . . 286 26 26 C H1' H 5.538 . . 287 26 26 C H5 H 5.637 . . 288 26 26 C H6 H 7.746 . . 289 26 26 C C1' C 91.857 . . 290 26 26 C C5 C 95.554 . . 291 26 26 C C6 C 139.154 . . 292 27 27 U H1' H 5.513 . . 293 27 27 U H2' H 3.720 . . 294 27 27 U H3' H 4.520 . . 295 27 27 U H4' H 4.334 . . 296 27 27 U H5 H 5.710 . . 297 27 27 U H5' H 4.490 . . 298 27 27 U H5'' H 4.071 . . 299 27 27 U H6 H 7.775 . . 300 27 27 U C1' C 92.316 . . 301 27 27 U C2' C 73.142 . . 302 27 27 U C3' C 70.330 . . 303 27 27 U C4' C 79.687 . . 304 27 27 U C5 C 102.811 . . 305 27 27 U C5' C 61.219 . . 306 27 27 U C6 C 138.657 . . 307 28 28 U H1' H 6.076 . . 308 28 28 U H2' H 4.624 . . 309 28 28 U H3' H 3.994 . . 310 28 28 U H4' H 4.456 . . 311 28 28 U H5 H 5.844 . . 312 28 28 U H5' H 4.216 . . 313 28 28 U H5'' H 4.015 . . 314 28 28 U H6 H 8.003 . . 315 28 28 U C1' C 87.059 . . 316 28 28 U C2' C 71.800 . . 317 28 28 U C3' C 75.000 . . 318 28 28 U C4' C 84.220 . . 319 28 28 U C5 C 103.320 . . 320 28 28 U C5' C 65.094 . . 321 28 28 U C6 C 142.581 . . 322 29 29 C H1' H 5.930 . . 323 29 29 C H2' H 4.081 . . 324 29 29 C H3' H 4.475 . . 325 29 29 C H4' H 3.784 . . 326 29 29 C H5 H 6.113 . . 327 29 29 C H5' H 3.596 . . 328 29 29 C H5'' H 2.703 . . 329 29 29 C H6 H 7.662 . . 330 29 29 C C1' C 86.949 . . 331 29 29 C C5 C 96.440 . . 332 29 29 C C6 C 140.722 . . 333 30 30 G H1 H 9.752 . . 334 30 30 G H1' H 5.950 . . 335 30 30 G H2' H 4.835 . . 336 30 30 G H3' H 5.617 . . 337 30 30 G H4' H 4.404 . . 338 30 30 G H5' H 4.389 . . 339 30 30 G H5'' H 4.184 . . 340 30 30 G H8 H 7.847 . . 341 30 30 G C1' C 92.359 . . 342 30 30 G C2' C 74.591 . . 343 30 30 G C3' C 73.227 . . 344 30 30 G C4' C 80.468 . . 345 30 30 G C5' C 66.335 . . 346 30 30 G C8 C 140.903 . . 347 30 30 G N1 N 143.837 . . 348 31 31 G H1 H 12.517 . . 349 31 31 G H1' H 4.439 . . 350 31 31 G H2' H 4.504 . . 351 31 31 G H3' H 4.343 . . 352 31 31 G H4' H 4.381 . . 353 31 31 G H5' H 4.526 . . 354 31 31 G H5'' H 4.291 . . 355 31 31 G H8 H 8.306 . . 356 31 31 G C1' C 90.921 . . 357 31 31 G C2' C 72.486 . . 358 31 31 G C3' C 71.983 . . 359 31 31 G C4' C 80.432 . . 360 31 31 G C5' C 67.044 . . 361 31 31 G C8 C 137.053 . . 362 31 31 G N1 N 147.543 . . 363 32 32 A H1' H 5.965 . . 364 32 32 A H2 H 7.508 . . 365 32 32 A H2' H 4.676 . . 366 32 32 A H3' H 4.694 . . 367 32 32 A H4' H 4.450 . . 368 32 32 A H8 H 7.846 . . 369 32 32 A C1' C 90.698 . . 370 32 32 A C2 C 151.454 . . 371 32 32 A C2' C 72.887 . . 372 32 32 A C3' C 69.618 . . 373 32 32 A C4' C 79.048 . . 374 32 32 A C8 C 137.519 . . 375 33 33 G H1 H 13.517 . . 376 33 33 G H1' H 5.653 . . 377 33 33 G H2' H 4.464 . . 378 33 33 G H5' H 4.473 . . 379 33 33 G H5'' H 4.054 . . 380 33 33 G H8 H 7.221 . . 381 33 33 G C1' C 90.487 . . 382 33 33 G C2' C 72.666 . . 383 33 33 G C5' C 63.069 . . 384 33 33 G C8 C 133.566 . . 385 33 33 G N1 N 148.845 . . 386 34 34 C H1' H 5.475 . . 387 34 34 C H5 H 5.191 . . 388 34 34 C H6 H 7.508 . . 389 34 34 C C1' C 91.886 . . 390 34 34 C C5 C 95.168 . . 391 34 34 C C6 C 138.625 . . 392 35 35 U H1' H 5.623 . . 393 35 35 U H2' H 4.417 . . 394 35 35 U H3 H 13.126 . . 395 35 35 U H3' H 4.548 . . 396 35 35 U H4' H 4.429 . . 397 35 35 U H5 H 5.470 . . 398 35 35 U H5' H 4.540 . . 399 35 35 U H5'' H 4.038 . . 400 35 35 U H6 H 7.799 . . 401 35 35 U C1' C 91.500 . . 402 35 35 U C2' C 73.121 . . 403 35 35 U C3' C 69.321 . . 404 35 35 U C4' C 79.358 . . 405 35 35 U C5 C 102.260 . . 406 35 35 U C5' C 62.382 . . 407 35 35 U C6 C 138.554 . . 408 35 35 U N3 N 160.718 . . 409 36 36 A H1' H 6.171 . . 410 36 36 A H2 H 6.699 . . 411 36 36 A H2' H 4.509 . . 412 36 36 A H3' H 5.077 . . 413 36 36 A H4' H 4.431 . . 414 36 36 A H5' H 4.565 . . 415 36 36 A H5'' H 4.191 . . 416 36 36 A H8 H 8.027 . . 417 36 36 A C1' C 91.598 . . 418 36 36 A C2 C 151.404 . . 419 36 36 A C2' C 73.046 . . 420 36 36 A C3' C 68.382 . . 421 36 36 A C4' C 79.203 . . 422 36 36 A C5' C 61.651 . . 423 36 36 A C8 C 138.111 . . 424 37 37 A H1' H 5.322 . . 425 37 37 A H2 H 7.980 . . 426 37 37 A H2' H 4.554 . . 427 37 37 A H3' H 4.481 . . 428 37 37 A H4' H 4.237 . . 429 37 37 A H5' H 4.250 . . 430 37 37 A H5'' H 3.950 . . 431 37 37 A H8 H 8.060 . . 432 37 37 A C1' C 85.397 . . 433 37 37 A C2 C 153.821 . . 434 37 37 A C2' C 74.095 . . 435 37 37 A C3' C 71.231 . . 436 37 37 A C4' C 83.987 . . 437 37 37 A C5' C 65.450 . . 438 37 37 A C8 C 139.236 . . 439 38 38 U H1' H 5.714 . . 440 38 38 U H2' H 4.851 . . 441 38 38 U H3 H 11.609 . . 442 38 38 U H3' H 4.628 . . 443 38 38 U H4' H 4.188 . . 444 38 38 U H5 H 5.859 . . 445 38 38 U H5' H 4.165 . . 446 38 38 U H5'' H 4.044 . . 447 38 38 U H6 H 8.259 . . 448 38 38 U C1' C 92.718 . . 449 38 38 U C2' C 71.620 . . 450 38 38 U C3' C 68.779 . . 451 38 38 U C4' C 79.921 . . 452 38 38 U C5 C 100.338 . . 453 38 38 U C5' C 64.222 . . 454 38 38 U C6 C 142.065 . . 455 38 38 U N3 N 160.537 . . 456 38 38 U HO2' H 8.743 . . 457 39 39 G H1 H 10.403 . . 458 39 39 G H1' H 5.519 . . 459 39 39 G H2' H 4.896 . . 460 39 39 G H3' H 4.794 . . 461 39 39 G H4' H 4.486 . . 462 39 39 G H5' H 4.546 . . 463 39 39 G H5'' H 4.289 . . 464 39 39 G H8 H 7.232 . . 465 39 39 G C1' C 92.428 . . 466 39 39 G C2' C 72.448 . . 467 39 39 G C3' C 69.384 . . 468 39 39 G C4' C 81.331 . . 469 39 39 G C5' C 61.525 . . 470 39 39 G C8 C 137.009 . . 471 39 39 G N1 N 143.114 . . 472 40 40 A H1' H 6.012 . . 473 40 40 A H2 H 7.796 . . 474 40 40 A H2' H 4.410 . . 475 40 40 A H3' H 5.409 . . 476 40 40 A H4' H 4.482 . . 477 40 40 A H5' H 4.447 . . 478 40 40 A H5'' H 4.228 . . 479 40 40 A H8 H 8.189 . . 480 40 40 A C1' C 91.069 . . 481 40 40 A C2 C 152.562 . . 482 40 40 A C2' C 73.627 . . 483 40 40 A C3' C 69.096 . . 484 40 40 A C4' C 80.517 . . 485 40 40 A C5' C 61.657 . . 486 40 40 A C8 C 139.196 . . 487 41 41 C H1' H 5.502 . . 488 41 41 C H5 H 5.898 . . 489 41 41 C H6 H 7.376 . . 490 41 41 C C1' C 90.742 . . 491 41 41 C C5 C 96.796 . . 492 41 41 C C6 C 138.010 . . 493 42 42 A H1' H 5.880 . . 494 42 42 A H2 H 7.397 . . 495 42 42 A H2' H 4.172 . . 496 42 42 A H4' H 4.407 . . 497 42 42 A H8 H 7.667 . . 498 42 42 A C1' C 90.266 . . 499 42 42 A C2 C 151.473 . . 500 42 42 A C2' C 72.933 . . 501 42 42 A C4' C 78.741 . . 502 42 42 A C8 C 136.505 . . 503 43 43 C H1' H 5.249 . . 504 43 43 C H5 H 5.235 . . 505 43 43 C H6 H 7.222 . . 506 43 43 C C1' C 91.009 . . 507 43 43 C C5 C 95.517 . . 508 43 43 C C6 C 137.665 . . 509 44 44 C H1' H 5.366 . . 510 44 44 C H5 H 5.376 . . 511 44 44 C H6 H 7.458 . . 512 44 44 C C1' C 91.910 . . 513 44 44 C C5 C 96.038 . . 514 44 44 C C6 C 138.789 . . 515 45 45 U H1' H 5.391 . . 516 45 45 U H2' H 4.291 . . 517 45 45 U H3 H 12.333 . . 518 45 45 U H3' H 4.425 . . 519 45 45 U H4' H 4.375 . . 520 45 45 U H5 H 5.423 . . 521 45 45 U H5'' H 4.021 . . 522 45 45 U H6 H 7.625 . . 523 45 45 U C1' C 91.454 . . 524 45 45 U C2' C 72.648 . . 525 45 45 U C3' C 69.265 . . 526 45 45 U C4' C 79.271 . . 527 45 45 U C5 C 102.241 . . 528 45 45 U C5' C 62.190 . . 529 45 45 U C6 C 138.435 . . 530 45 45 U N3 N 162.316 . . 531 46 46 A H1' H 5.880 . . 532 46 46 A H2 H 6.645 . . 533 46 46 A H2' H 4.341 . . 534 46 46 A H4' H 4.203 . . 535 46 46 A H5' H 4.442 . . 536 46 46 A H5'' H 4.088 . . 537 46 46 A H8 H 7.849 . . 538 46 46 A C1' C 90.875 . . 539 46 46 A C2 C 150.721 . . 540 46 46 A C2' C 73.376 . . 541 46 46 A C4' C 82.837 . . 542 46 46 A C5' C 62.350 . . 543 46 46 A C8 C 137.255 . . 544 47 47 C H1' H 5.383 . . 545 47 47 C H5 H 5.340 . . 546 47 47 C H6 H 7.308 . . 547 47 47 C C1' C 90.145 . . 548 47 47 C C5 C 95.501 . . 549 47 47 C C6 C 139.143 . . stop_ save_