data_30730 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Tandem UU:GA mismatch within an RNA helix ; _BMRB_accession_number 30730 _BMRB_flat_file_name bmr30730.str _Entry_type original _Submission_date 2020-02-28 _Accession_date 2020-02-28 _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 Nikonowicz E. P. . 2 Chang A. T. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 239 "13C chemical shifts" 215 "15N chemical shifts" 51 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-08-31 original BMRB . stop_ _Original_release_date 2020-05-06 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; 2-Amino-1,3-benzothiazole-6-carboxamide Preferentially Binds the Tandem Mismatch Motif r(UY:GA) ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32786414 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chang A. T. . 2 Chen L. . . 3 Song L. . . 4 Zhang S. . . 5 Nikonowicz E. P. . stop_ _Journal_abbreviation Biochemistry _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 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'RNA 28-mer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label unit_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 entity_1 _Molecular_mass 8963.334 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 28 _Mol_residue_sequence ; GGGCUGUGAUGCUUCGGCAU AUCAGCCC ; loop_ _Residue_seq_code _Residue_label 1 G 2 G 3 G 4 C 5 U 6 G 7 U 8 G 9 A 10 U 11 G 12 C 13 U 14 U 15 C 16 G 17 G 18 C 19 A 20 U 21 A 22 U 23 C 24 A 25 G 26 C 27 C 28 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 '1.5 mM RNA, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.5 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1.3 mM [U-99% 13C; U-99% 15N] RNA, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.3 mM '[U-99% 13C; U-99% 15N]' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type 'filamentous virus' _Details '0.25 mM [U-99% 13C; U-99% 15N] RNA, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.25 mM '[U-99% 13C; U-99% 15N]' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details '1.4 mM [U-99% 13C; U-99% 15N] RNA, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.4 mM '[U-99% 13C; U-99% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _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_ save_software_2 _Saveframe_category software _Name Felix _Version . loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _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_3D_1H-13C_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_HCCH-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_2D_1H-13C_ct-HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C ct-HSQC' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_4 save_ save_2D_1H-13C_ctep-HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C ctep-HSQC' _Sample_label $sample_2 save_ save_2d_H(CN)C_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2d H(CN)C' _Sample_label $sample_2 save_ save_2D_H(N)CO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D H(N)CO' _Sample_label $sample_4 save_ save_2D_1H-1H_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_4 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' 20 . mM pH 6.8 0.1 pH pressure 1 . atm temperature 299 . 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' 20 . mM pH 6.8 0.1 pH pressure 1 . atm temperature 285 . 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 na indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 external direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 na 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_ _Experiment_label '2D 1H-1H NOESY' '3D 1H-13C NOESY' '3D HCCH-COSY' '3D HCCH-TOCSY' '2D 1H-13C ct-HSQC' '2D 1H-15N HSQC' '2D 1H-13C ctep-HSQC' '2d H(CN)C' '2D H(N)CO' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name unit_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 5.74 0.015 1 2 1 1 G H2' H 4.81 0.015 1 3 1 1 G H3' H 4.42 0.015 1 4 1 1 G H5' H 4.17 0.015 2 5 1 1 G H5'' H 4.02 0.015 2 6 1 1 G H8 H 8.05 0.015 1 7 1 1 G C8 C 139.20 0.015 1 8 2 2 G H1 H 12.79 0.015 1 9 2 2 G H1' H 5.84 0.015 1 10 2 2 G H2' H 4.57 0.015 1 11 2 2 G H3' H 4.52 0.015 1 12 2 2 G H4' H 4.46 0.015 1 13 2 2 G H5' H 4.43 0.015 2 14 2 2 G H5'' H 4.17 0.015 2 15 2 2 G H8 H 7.47 0.015 1 16 2 2 G C1' C 91.90 0.075 1 17 2 2 G C2 C 156.67 0.075 1 18 2 2 G C2' C 74.85 0.075 1 19 2 2 G C3' C 72.20 0.075 1 20 2 2 G C4' C 81.70 0.075 1 21 2 2 G C5' C 65.18 0.075 1 22 2 2 G C6 C 161.79 0.075 1 23 2 2 G C8 C 136.94 0.075 1 24 2 2 G N1 N 147.84 0.055 1 25 2 2 G N7 N 234.48 0.055 1 26 2 2 G N9 N 170.41 0.055 1 27 3 3 G H1 H 13.19 0.015 1 28 3 3 G H1' H 5.69 0.015 1 29 3 3 G H2' H 4.46 0.015 1 30 3 3 G H3' H 4.36 0.015 1 31 3 3 G H4' H 4.44 0.015 1 32 3 3 G H5' H 4.41 0.015 2 33 3 3 G H5'' H 4.01 0.015 2 34 3 3 G H8 H 7.15 0.015 1 35 3 3 G C1' C 92.22 0.075 1 36 3 3 G C2 C 157.12 0.075 1 37 3 3 G C2' C 74.45 0.075 1 38 3 3 G C3' C 72.27 0.075 1 39 3 3 G C4' C 81.70 0.075 1 40 3 3 G C5' C 64.85 0.075 1 41 3 3 G C6 C 161.90 0.075 1 42 3 3 G C8 C 136.11 0.075 1 43 3 3 G N1 N 147.84 0.055 1 44 3 3 G N7 N 234.78 0.055 1 45 3 3 G N9 N 169.54 0.055 1 46 4 4 C H1' H 5.43 0.015 1 47 4 4 C H2' H 4.19 0.015 1 48 4 4 C H3' H 4.39 0.015 1 49 4 4 C H4' H 4.30 0.015 1 50 4 4 C H5 H 5.11 0.015 1 51 4 4 C H5' H 4.45 0.015 2 52 4 4 C H5'' H 4.01 0.015 2 53 4 4 C H6 H 7.50 0.015 1 54 4 4 C H41 H 6.82 0.015 2 55 4 4 C H42 H 8.22 0.015 2 56 4 4 C C1' C 93.45 0.075 1 57 4 4 C C2 C 159.29 0.075 1 58 4 4 C C2' C 74.68 0.075 1 59 4 4 C C3' C 71.28 0.075 1 60 4 4 C C4 C 161.90 0.075 1 61 4 4 C C4' C 81.05 0.075 1 62 4 4 C C5 C 96.37 0.075 1 63 4 4 C C5' C 63.69 0.075 1 64 4 4 C C6 C 141.19 0.075 1 65 4 4 C N4 N 97.52 0.055 1 66 5 5 U H1' H 5.46 0.015 1 67 5 5 U H2' H 4.62 0.015 1 68 5 5 U H3 H 13.15 0.015 1 69 5 5 U H3' H 4.48 0.015 1 70 5 5 U H4' H 4.33 0.015 1 71 5 5 U H5 H 5.36 0.015 1 72 5 5 U H5' H 4.46 0.015 2 73 5 5 U H5'' H 4.02 0.015 2 74 5 5 U H6 H 7.74 0.015 1 75 5 5 U C1' C 92.74 0.075 1 76 5 5 U C2 C 152.92 0.075 1 77 5 5 U C2' C 74.78 0.075 1 78 5 5 U C3' C 71.81 0.075 1 79 5 5 U C4 C 169.70 0.075 1 80 5 5 U C4' C 81.11 0.075 1 81 5 5 U C5 C 103.10 0.075 1 82 5 5 U C5' C 63.94 0.075 1 83 5 5 U C6 C 141.83 0.075 1 84 5 5 U N3 N 161.67 0.055 1 85 6 6 G H1 H 12.62 0.015 1 86 6 6 G H1' H 5.65 0.015 1 87 6 6 G H2' H 4.43 0.015 1 88 6 6 G H3' H 4.18 0.015 1 89 6 6 G H4' H 4.42 0.015 1 90 6 6 G H5' H 4.36 0.015 2 91 6 6 G H5'' H 4.40 0.015 2 92 6 6 G H8 H 7.48 0.015 1 93 6 6 G C1' C 92.09 0.075 1 94 6 6 G C2 C 156.21 0.075 1 95 6 6 G C2' C 74.58 0.075 1 96 6 6 G C3' C 72.27 0.075 1 97 6 6 G C4' C 81.31 0.075 1 98 6 6 G C5' C 65.50 0.075 1 99 6 6 G C6 C 161.67 0.075 1 100 6 6 G C8 C 136.12 0.075 1 101 6 6 G N1 N 147.50 0.015 1 102 6 6 G N7 N 237.00 0.055 1 103 6 6 G N9 N 170.51 0.055 1 104 7 7 U H1' H 5.27 0.015 1 105 7 7 U H2' H 4.07 0.015 1 106 7 7 U H3 H 11.06 0.015 1 107 7 7 U H3' H 4.35 0.015 1 108 7 7 U H4' H 4.19 0.015 1 109 7 7 U H5 H 5.14 0.015 1 110 7 7 U H5' H 4.97 0.015 2 111 7 7 U H5'' H 4.32 0.015 2 112 7 7 U H6 H 7.32 0.015 1 113 7 7 U C1' C 92.89 0.075 1 114 7 7 U C2 C 154.27 0.075 1 115 7 7 U C2' C 74.71 0.075 1 116 7 7 U C3' C 71.41 0.075 1 117 7 7 U C4 C 166.87 0.075 1 118 7 7 U C4' C 82.03 0.075 1 119 7 7 U C5 C 102.97 0.075 1 120 7 7 U C5' C 63.52 0.075 1 121 7 7 U C6 C 140.33 0.075 1 122 7 7 U N3 N 158.30 0.055 1 123 8 8 G H1' H 5.45 0.015 1 124 8 8 G H2' H 4.60 0.015 1 125 8 8 G H3' H 4.48 0.015 1 126 8 8 G H4' H 4.37 0.015 1 127 8 8 G H5' H 4.16 0.015 2 128 8 8 G H5'' H 4.06 0.015 2 129 8 8 G H8 H 7.76 0.015 1 130 8 8 G C1' C 88.40 0.075 1 131 8 8 G C2 C 160.20 0.075 1 132 8 8 G C2' C 74.78 0.075 1 133 8 8 G C3' C 71.81 0.075 1 134 8 8 G C4' C 81.18 0.075 1 135 8 8 G C5' C 66.18 0.075 1 136 8 8 G C8 C 139.42 0.075 1 137 8 8 G N7 N 231.41 0.055 1 138 8 8 G N9 N 172.44 0.055 1 139 9 9 A H1' H 5.70 0.015 1 140 9 9 A H2 H 7.65 0.015 1 141 9 9 A H2' H 4.54 0.015 1 142 9 9 A H3' H 4.62 0.015 1 143 9 9 A H4' H 4.44 0.015 1 144 9 9 A H5' H 4.29 0.015 2 145 9 9 A H5'' H 4.17 0.015 2 146 9 9 A H8 H 8.15 0.015 1 147 9 9 A C1' C 89.83 0.075 1 148 9 9 A C2 C 154.11 0.075 1 149 9 9 A C2' C 74.45 0.075 1 150 9 9 A C3' C 73.99 0.075 1 151 9 9 A C4' C 82.83 0.075 1 152 9 9 A C5' C 66.17 0.075 1 153 9 9 A C8 C 141.55 0.075 1 154 9 9 A N1 N 223.94 0.055 1 155 9 9 A N3 N 215.04 0.055 1 156 9 9 A N7 N 231.37 0.055 1 157 9 9 A N9 N 169.47 0.055 1 158 10 10 U H1' H 5.34 0.015 1 159 10 10 U H2' H 4.43 0.015 1 160 10 10 U H3 H 13.19 0.015 1 161 10 10 U H3' H 4.35 0.015 1 162 10 10 U H4' H 4.39 0.015 1 163 10 10 U H5 H 5.02 0.015 1 164 10 10 U H5' H 4.31 0.015 2 165 10 10 U H5'' H 4.17 0.015 2 166 10 10 U H6 H 7.45 0.015 1 167 10 10 U C1' C 92.35 0.075 1 168 10 10 U C2 C 152.87 0.075 1 169 10 10 U C2' C 74.19 0.075 1 170 10 10 U C3' C 72.80 0.075 1 171 10 10 U C4' C 81.97 0.075 1 172 10 10 U C5 C 102.84 0.075 1 173 10 10 U C5' C 65.67 0.075 1 174 10 10 U C6 C 141.96 0.075 1 175 10 10 U N3 N 162.11 0.055 1 176 11 11 G H1 H 12.60 0.015 1 177 11 11 G H1' H 5.74 0.015 1 178 11 11 G H2' H 4.43 0.015 1 179 11 11 G H3' H 4.47 0.015 1 180 11 11 G H4' H 4.39 0.015 1 181 11 11 G H5' H 4.41 0.015 2 182 11 11 G H5'' H 4.08 0.015 2 183 11 11 G H8 H 7.66 0.015 1 184 11 11 G C1' C 91.71 0.075 1 185 11 11 G C2 C 156.69 0.075 1 186 11 11 G C2' C 74.58 0.075 1 187 11 11 G C3' C 72.00 0.075 1 188 11 11 G C4' C 81.20 0.075 1 189 11 11 G C5' C 64.77 0.075 1 190 11 11 G C6 C 161.54 0.075 1 191 11 11 G C8 C 136.66 0.075 1 192 11 11 G N1 N 147.79 0.055 1 193 11 11 G N7 N 235.30 0.055 1 194 11 11 G N9 N 170.58 0.055 1 195 12 12 C H1' H 5.34 0.015 1 196 12 12 C H2' H 4.35 0.015 1 197 12 12 C H3' H 4.13 0.015 1 198 12 12 C H4' H 4.34 0.015 1 199 12 12 C H5 H 5.09 0.015 1 200 12 12 C H5' H 4.40 0.015 2 201 12 12 C H5'' H 3.97 0.015 2 202 12 12 C H6 H 7.36 0.015 1 203 12 12 C H41 H 6.76 0.015 2 204 12 12 C H42 H 8.46 0.015 2 205 12 12 C C1' C 93.00 0.075 1 206 12 12 C C2 C 158.90 0.075 1 207 12 12 C C2' C 74.52 0.075 1 208 12 12 C C3' C 71.02 0.075 1 209 12 12 C C4' C 81.05 0.075 1 210 12 12 C C5 C 96.41 0.075 1 211 12 12 C C5' C 63.77 0.075 1 212 12 12 C C6 C 140.69 0.075 1 213 12 12 C N4 N 99.25 0.055 1 214 13 13 U H1' H 5.56 0.015 1 215 13 13 U H2' H 3.67 0.015 1 216 13 13 U H3 H 11.66 0.015 1 217 13 13 U H3' H 4.44 0.015 1 218 13 13 U H4' H 4.26 0.015 1 219 13 13 U H5 H 5.63 0.015 1 220 13 13 U H5' H 4.40 0.015 2 221 13 13 U H5'' H 4.00 0.015 2 222 13 13 U H6 H 7.66 0.015 1 223 13 13 U C1' C 93.65 0.075 1 224 13 13 U C2 C 153.31 0.075 1 225 13 13 U C2' C 75.04 0.075 1 226 13 13 U C3' C 72.30 0.075 1 227 13 13 U C4' C 81.64 0.075 1 228 13 13 U C5 C 104.27 0.075 1 229 13 13 U C5' C 63.11 0.075 1 230 13 13 U C6 C 140.88 0.075 1 231 13 13 U N3 N 159.94 0.055 1 232 14 14 U H1' H 6.01 0.015 1 233 14 14 U H2' H 4.56 0.015 1 234 14 14 U H3' H 3.92 0.015 1 235 14 14 U H4' H 4.39 0.015 1 236 14 14 U H5 H 5.77 0.015 1 237 14 14 U H5' H 4.15 0.015 2 238 14 14 U H5'' H 3.96 0.015 2 239 14 14 U H6 H 7.93 0.015 1 240 14 14 U C1' C 88.34 0.075 1 241 14 14 U C2 C 155.30 0.075 1 242 14 14 U C2' C 73.66 0.075 1 243 14 14 U C3' C 76.89 0.075 1 244 14 14 U C4' C 86.13 0.075 1 245 14 14 U C5 C 104.65 0.075 1 246 14 14 U C5' C 66.92 0.075 1 247 14 14 U C6 C 144.91 0.075 1 248 15 15 C H1' H 5.85 0.015 1 249 15 15 C H2' H 4.00 0.015 1 250 15 15 C H3' H 4.37 0.015 1 251 15 15 C H4' H 3.70 0.015 1 252 15 15 C H5 H 6.03 0.015 1 253 15 15 C H5' H 3.52 0.015 2 254 15 15 C H5'' H 2.65 0.015 2 255 15 15 C H6 H 7.60 0.015 1 256 15 15 C C1' C 88.15 0.075 1 257 15 15 C C2 C 160.30 0.075 1 258 15 15 C C2' C 76.76 0.075 1 259 15 15 C C3' C 79.46 0.075 1 260 15 15 C C4' C 83.62 0.075 1 261 15 15 C C5 C 97.66 0.075 1 262 15 15 C C5' C 66.42 0.075 1 263 15 15 C C6 C 143.05 0.075 1 264 16 16 G H1 H 9.86 0.015 1 265 16 16 G H1' H 5.86 0.015 1 266 16 16 G H2' H 4.73 0.015 1 267 16 16 G H3' H 5.52 0.015 1 268 16 16 G H4' H 4.32 0.015 1 269 16 16 G H5' H 4.33 0.015 2 270 16 16 G H5'' H 4.10 0.015 2 271 16 16 G H8 H 7.77 0.015 1 272 16 16 G C1' C 93.71 0.075 1 273 16 16 G C2 C 155.86 0.075 1 274 16 16 G C2' C 76.30 0.075 1 275 16 16 G C3' C 75.41 0.075 1 276 16 16 G C4' C 82.37 0.075 1 277 16 16 G C5' C 68.10 0.075 1 278 16 16 G C6 C 161.77 0.075 1 279 16 16 G C8 C 143.14 0.075 1 280 16 16 G N1 N 143.86 0.055 1 281 16 16 G N7 N 237.68 0.055 1 282 16 16 G N9 N 167.46 0.055 1 283 17 17 G H1 H 13.28 0.015 1 284 17 17 G H1' H 4.37 0.015 1 285 17 17 G H2' H 4.42 0.015 1 286 17 17 G H3' H 4.19 0.015 1 287 17 17 G H4' H 4.34 0.015 1 288 17 17 G H5' H 4.40 0.015 2 289 17 17 G H5'' H 4.16 0.015 2 290 17 17 G H8 H 8.20 0.015 1 291 17 17 G C1' C 92.35 0.075 1 292 17 17 G C2 C 155.86 0.075 1 293 17 17 G C2' C 74.89 0.075 1 294 17 17 G C3' C 74.37 0.075 1 295 17 17 G C4' C 83.62 0.075 1 296 17 17 G C5' C 68.22 0.075 1 297 17 17 G C6 C 162.60 0.075 1 298 17 17 G C8 C 139.06 0.075 1 299 17 17 G N1 N 148.32 0.055 1 300 17 17 G N7 N 233.81 0.055 1 301 17 17 G N9 N 171.10 0.055 1 302 18 18 C H1' H 5.37 0.015 1 303 18 18 C H2' H 4.42 0.015 1 304 18 18 C H3' H 4.43 0.015 1 305 18 18 C H4' H 4.32 0.015 1 306 18 18 C H5 H 5.15 0.015 1 307 18 18 C H5' H 4.40 0.015 2 308 18 18 C H5'' H 3.96 0.015 2 309 18 18 C H6 H 7.55 0.015 1 310 18 18 C H41 H 6.75 0.015 2 311 18 18 C H42 H 8.53 0.015 2 312 18 18 C C1' C 93.07 0.075 1 313 18 18 C C2 C 159.11 0.075 1 314 18 18 C C2' C 74.32 0.075 1 315 18 18 C C3' C 71.15 0.075 1 316 18 18 C C4' C 80.98 0.075 1 317 18 18 C C5 C 96.37 0.075 1 318 18 18 C C5' C 63.35 0.075 1 319 18 18 C C6 C 141.19 0.075 1 320 18 18 C N4 N 97.45 0.055 1 321 19 19 A H1' H 5.89 0.015 1 322 19 19 A H2 H 7.36 0.015 1 323 19 19 A H2' H 4.36 0.015 1 324 19 19 A H3' H 4.56 0.015 1 325 19 19 A H4' H 4.39 0.015 1 326 19 19 A H5' H 4.49 0.015 2 327 19 19 A H5'' H 4.06 0.015 2 328 19 19 A H8 H 7.91 0.015 1 329 19 19 A C1' C 92.16 0.075 1 330 19 19 A C2 C 153.65 0.075 1 331 19 19 A C2' C 74.98 0.075 1 332 19 19 A C3' C 71.94 0.075 1 333 19 19 A C4' C 81.25 0.075 1 334 19 19 A C5' C 64.06 0.075 1 335 19 19 A C8 C 139.83 0.075 1 336 19 19 A N1 N 223.83 0.055 1 337 19 19 A N3 N 214.37 0.055 1 338 19 19 A N7 N 231.81 0.055 1 339 19 19 A N9 N 171.55 0.055 1 340 20 20 U H1' H 5.41 0.015 1 341 20 20 U H2' H 4.21 0.015 1 342 20 20 U H3' H 4.40 0.015 1 343 20 20 U H4' H 4.28 0.015 1 344 20 20 U H5 H 5.16 0.015 1 345 20 20 U H5' H 4.37 0.015 2 346 20 20 U H5'' H 3.99 0.015 2 347 20 20 U H6 H 7.44 0.015 1 348 20 20 U C1' C 91.64 0.075 1 349 20 20 U C2 C 153.36 0.075 1 350 20 20 U C2' C 74.91 0.075 1 351 20 20 U C3' C 72.60 0.075 1 352 20 20 U C4' C 81.05 0.075 1 353 20 20 U C5 C 102.97 0.075 1 354 20 20 U C5' C 64.35 0.075 1 355 20 20 U C6 C 141.46 0.075 1 356 21 21 A H1' H 5.71 0.015 1 357 21 21 A H2 H 7.37 0.015 1 358 21 21 A H2' H 4.47 0.015 1 359 21 21 A H3' H 4.26 0.015 1 360 21 21 A H4' H 4.46 0.015 1 361 21 21 A H5' H 4.28 0.015 2 362 21 21 A H5'' H 4.05 0.015 2 363 21 21 A H8 H 7.92 0.015 1 364 21 21 A C1' C 91.51 0.075 1 365 21 21 A C2 C 154.06 0.075 1 366 21 21 A C2' C 74.58 0.075 1 367 21 21 A C3' C 73.66 0.075 1 368 21 21 A C4' C 83.02 0.075 1 369 21 21 A C5' C 66.18 0.075 1 370 21 21 A C8 C 140.79 0.075 1 371 21 21 A N1 N 226.24 0.055 1 372 21 21 A N3 N 216.30 0.055 1 373 21 21 A N7 N 231.89 0.055 1 374 21 21 A N9 N 169.69 0.055 1 375 22 22 U H1' H 5.07 0.015 1 376 22 22 U H2' H 4.13 0.015 1 377 22 22 U H3 H 10.33 0.015 1 378 22 22 U H3' H 4.22 0.015 1 379 22 22 U H4' H 4.29 0.015 1 380 22 22 U H5 H 5.12 0.015 1 381 22 22 U H5' H 4.28 0.015 2 382 22 22 U H5'' H 4.00 0.015 2 383 22 22 U H6 H 7.37 0.015 1 384 22 22 U C1' C 92.68 0.075 1 385 22 22 U C2 C 152.25 0.075 1 386 22 22 U C2' C 74.00 0.075 1 387 22 22 U C3' C 71.94 0.075 1 388 22 22 U C4 C 168.23 0.075 1 389 22 22 U C4' C 81.01 0.075 1 390 22 22 U C5 C 102.57 0.075 1 391 22 22 U C5' C 64.27 0.075 1 392 22 22 U C6 C 142.33 0.075 1 393 22 22 U N3 N 156.71 0.055 1 394 23 23 C H1' H 5.49 0.015 1 395 23 23 C H2' H 4.41 0.015 1 396 23 23 C H3' H 4.50 0.015 1 397 23 23 C H4' H 4.26 0.015 1 398 23 23 C H5 H 5.68 0.015 1 399 23 23 C H5' H 4.34 0.015 2 400 23 23 C H5'' H 4.03 0.015 2 401 23 23 C H6 H 7.85 0.015 1 402 23 23 C H41 H 6.90 0.015 2 403 23 23 C H42 H 8.19 0.015 2 404 23 23 C C1' C 92.03 0.075 1 405 23 23 C C2 C 159.35 0.075 1 406 23 23 C C2' C 74.71 0.075 1 407 23 23 C C3' C 72.33 0.075 1 408 23 23 C C4' C 81.97 0.075 1 409 23 23 C C5 C 97.47 0.075 1 410 23 23 C C5' C 64.22 0.075 1 411 23 23 C C6 C 142.19 0.075 1 412 23 23 C N4 N 97.81 0.055 1 413 24 24 A H1' H 5.83 0.015 1 414 24 24 A H2 H 6.99 0.015 1 415 24 24 A H2' H 4.61 0.015 1 416 24 24 A H3' H 4.58 0.015 1 417 24 24 A H4' H 4.47 0.015 1 418 24 24 A H5' H 4.45 0.015 2 419 24 24 A H5'' H 4.12 0.015 2 420 24 24 A H8 H 7.98 0.015 1 421 24 24 A C1' C 92.16 0.075 1 422 24 24 A C2 C 152.93 0.075 1 423 24 24 A C2' C 74.68 0.075 1 424 24 24 A C3' C 72.80 0.075 1 425 24 24 A C4' C 81.57 0.075 1 426 24 24 A C5' C 65.43 0.075 1 427 24 24 A C8 C 140.06 0.075 1 428 24 24 A N1 N 220.75 0.055 1 429 24 24 A N3 N 213.85 0.055 1 430 24 24 A N7 N 231.22 0.055 1 431 24 24 A N9 N 170.80 0.055 1 432 25 25 G H1 H 13.37 0.015 1 433 25 25 G H1' H 5.59 0.015 1 434 25 25 G H2' H 4.32 0.015 1 435 25 25 G H3' H 4.40 0.015 1 436 25 25 G H4' H 4.38 0.015 1 437 25 25 G H5' H 4.42 0.015 2 438 25 25 G H5'' H 4.01 0.015 2 439 25 25 G H8 H 7.27 0.015 1 440 25 25 G C1' C 91.77 0.075 1 441 25 25 G C2 C 157.27 0.075 1 442 25 25 G C2' C 74.45 0.075 1 443 25 25 G C3' C 71.82 0.075 1 444 25 25 G C4' C 81.11 0.075 1 445 25 25 G C5' C 64.52 0.075 1 446 25 25 G C6 C 161.67 0.075 1 447 25 25 G C8 C 136.03 0.075 1 448 25 25 G N1 N 148.51 0.055 1 449 25 25 G N7 N 234.63 0.055 1 450 25 25 G N9 N 169.76 0.055 1 451 26 26 C H1' H 5.40 0.015 1 452 26 26 C H2' H 4.26 0.015 1 453 26 26 C H3' H 4.42 0.015 1 454 26 26 C H4' H 4.31 0.015 1 455 26 26 C H5 H 5.08 0.015 1 456 26 26 C H5' H 4.46 0.015 2 457 26 26 C H5'' H 3.98 0.015 2 458 26 26 C H6 H 7.55 0.015 1 459 26 26 C H41 H 6.76 0.015 2 460 26 26 C H42 H 8.42 0.015 2 461 26 26 C C1' C 93.13 0.075 1 462 26 26 C C2 C 159.11 0.075 1 463 26 26 C C2' C 74.65 0.075 1 464 26 26 C C3' C 72.47 0.075 1 465 26 26 C C4' C 81.71 0.075 1 466 26 26 C C5 C 96.24 0.075 1 467 26 26 C C5' C 64.72 0.075 1 468 26 26 C C6 C 141.19 0.075 1 469 26 26 C N4 N 98.49 0.055 1 470 27 27 C H1' H 5.43 0.015 1 471 27 27 C H2' H 4.34 0.015 1 472 27 27 C H4' H 4.39 0.015 1 473 27 27 C H5 H 5.40 0.015 1 474 27 27 C H5' H 4.37 0.015 2 475 27 27 C H5'' H 3.97 0.015 2 476 27 27 C H6 H 7.70 0.015 1 477 27 27 C H41 H 6.76 0.015 2 478 27 27 C H42 H 8.45 0.015 2 479 27 27 C C1' C 93.22 0.075 1 480 27 27 C C2 C 159.29 0.075 1 481 27 27 C C2' C 74.71 0.075 1 482 27 27 C C4' C 81.01 0.075 1 483 27 27 C C5 C 96.95 0.075 1 484 27 27 C C5' C 63.61 0.075 1 485 27 27 C C6 C 141.65 0.075 1 486 27 27 C N4 N 98.29 0.055 1 487 28 28 C H1' H 5.67 0.015 1 488 28 28 C H2' H 3.92 0.015 1 489 28 28 C H3' H 4.12 0.015 1 490 28 28 C H4' H 4.09 0.015 1 491 28 28 C H5 H 5.43 0.015 1 492 28 28 C H5' H 4.40 0.015 2 493 28 28 C H5'' H 3.94 0.015 2 494 28 28 C H6 H 7.61 0.015 1 495 28 28 C H41 H 7.01 0.015 2 496 28 28 C H42 H 8.17 0.015 2 497 28 28 C C1' C 91.90 0.075 1 498 28 28 C C2 C 160.22 0.075 1 499 28 28 C C2' C 76.70 0.075 1 500 28 28 C C3' C 68.84 0.075 1 501 28 28 C C4' C 82.63 0.075 1 502 28 28 C C5 C 97.28 0.075 1 503 28 28 C C5' C 64.35 0.075 1 504 28 28 C C6 C 142.10 0.075 1 505 28 28 C N4 N 96.92 0.055 1 stop_ save_