data_18532 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; RNA Aptamer for B. anthracis Ribosomal Protein S8 ; _BMRB_accession_number 18532 _BMRB_flat_file_name bmr18532.str _Entry_type original _Submission_date 2012-06-18 _Accession_date 2012-06-18 _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 Edward P. . 2 Wang Jiachen . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 220 "13C chemical shifts" 201 "15N chemical shifts" 65 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-12-16 original author . stop_ _Original_release_date 2013-12-16 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'An RNA Aptamer Takes an Unexpected Twist to Bind r-Protein S8' _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 Donarski James . . 2 Wang Jiachen . . 3 Nikonowicz Edward P. . stop_ _Journal_abbreviation Unknown _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'RNA Aptamer for B. anthracis Ribosomal Protein S8' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'RNA, 1' $RNA 'RNA, 2' $RNA 'RNA, 3' $RNA 'RNA, 4' $RNA 'RNA, 5' $RNA 'RNA, 6' $RNA 'RNA, 7' $RNA 'RNA, 8' $RNA 'RNA, 9' $RNA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_RNA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common RNA _Molecular_mass 111.103 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 28 _Mol_residue_sequence ; GGGCAGUGAUGCUUCGGCAU AUCAGCCC ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 G 2 2 G 3 3 G 4 4 C 5 5 A 6 6 G 7 7 U 8 8 G 9 9 A 10 10 U 11 11 G 12 12 C 13 13 U 14 14 U 15 15 C 16 16 G 17 17 G 18 18 C 19 19 A 20 20 U 21 21 A 22 22 U 23 23 C 24 24 A 25 25 G 26 26 C 27 27 C 28 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 $RNA . . . . . . 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 $RNA 'enzymatic semisynthesis' . . . . . 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 $RNA 1.5 mM '[U-98% 13C; U-98% 15N]' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RNA 1.6 mM '[U-98% 13C; U-98% 15N]' D2O 100 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_Felix _Saveframe_category software _Name FELIX _Version . loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-13C_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_3D_HCCH-COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_2D_1H-31P_HetCor_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-31P HetCor' _Sample_label $sample_2 save_ save_2D_1H-15N_HNC-TOCSY-CH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HNC-TOCSY-CH' _Sample_label $sample_1 save_ save_2D_1H-13C_H(N)CO_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C H(N)CO' _Sample_label $sample_1 save_ save_2D_1H-13C_CCH-COSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C CCH-COSY' _Sample_label $sample_2 save_ save_2D_1H-13C_HCNC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HCNC' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-15N_HCN_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HCN' _Sample_label $sample_2 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' 50 . mM pH 6.8 . pH pressure 1 . atm temperature 273 . 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' 50 . mM pH* 6.8 . pH pressure 1 . atm temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 DSS P 31 'methyl protons' ppm 0.00 na indirect . . . 0.404808636 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-13C HSQC' '3D 1H-13C NOESY' '2D 1H-15N HSQC' '2D 1H-31P HetCor' '2D 1H-13C CCH-COSY' '2D 1H-13C HCNC' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'RNA, 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 5.81 0.03 1 2 1 1 G H2' H 4.87 0.03 1 3 1 1 G H3' H 4.56 0.03 1 4 1 1 G H4' H 4.36 0.03 1 5 1 1 G H5' H 4.02 0.03 1 6 1 1 G H5'' H 3.90 0.03 1 7 1 1 G H8 H 8.05 0.03 1 8 1 1 G C2' C 74.11 0.03 1 9 1 1 G C8 C 138.97 0.03 1 10 2 2 G H1 H 12.78 0.03 1 11 2 2 G H1' H 5.89 0.03 1 12 2 2 G H2' H 4.78 0.03 1 13 2 2 G H3' H 4.47 0.03 1 14 2 2 G H4' H 4.52 0.03 1 15 2 2 G H5' H 4.42 0.03 1 16 2 2 G H5'' H 4.17 0.03 1 17 2 2 G H8 H 7.50 0.03 1 18 2 2 G C1' C 92.12 0.03 1 19 2 2 G C2' C 74.74 0.03 1 20 2 2 G C3' C 73.08 0.03 1 21 2 2 G C4' C 81.78 0.03 1 22 2 2 G C5' C 65.79 0.03 1 23 2 2 G C8 C 136.91 0.03 1 24 2 2 G N1 N 148.23 0.06 1 25 2 2 G N9 N 169.52 0.06 1 26 3 3 G H1 H 13.17 0.03 1 27 3 3 G H1' H 5.72 0.03 1 28 3 3 G H2' H 4.48 0.03 1 29 3 3 G H3' H 4.44 0.03 1 30 3 3 G H4' H 4.43 0.03 1 31 3 3 G H5' H 4.49 0.03 1 32 3 3 G H5'' H 4.04 0.03 1 33 3 3 G H8 H 7.15 0.03 1 34 3 3 G C1' C 92.53 0.03 1 35 3 3 G C2' C 74.59 0.03 1 36 3 3 G C3' C 72.36 0.03 1 37 3 3 G C4' C 81.51 0.03 1 38 3 3 G C5' C 64.33 0.03 1 39 3 3 G C8 C 136.12 0.03 1 40 3 3 G N7 N 234.08 0.06 1 41 3 3 G N9 N 168.78 0.06 1 42 4 4 C H1' H 5.40 0.03 1 43 4 4 C H2' H 4.37 0.03 1 44 4 4 C H3' H 4.48 0.03 1 45 4 4 C H4' H 4.34 0.03 1 46 4 4 C H5 H 5.14 0.03 1 47 4 4 C H5' H 4.49 0.03 1 48 4 4 C H5'' H 4.04 0.03 1 49 4 4 C H6 H 7.44 0.03 1 50 4 4 C C1' C 93.39 0.03 1 51 4 4 C C2 C 159.54 0.03 1 52 4 4 C C2' C 74.90 0.03 1 53 4 4 C C3' C 72.27 0.03 1 54 4 4 C C4 C 169.19 0.03 1 55 4 4 C C4' C 81.42 0.03 1 56 4 4 C C5 C 96.96 0.03 1 57 4 4 C C5' C 63.82 0.03 1 58 4 4 C C6 C 140.81 0.03 1 59 4 4 C N4 N 97.75 0.06 1 60 5 5 A H1' H 5.99 0.03 1 61 5 5 A H2 H 7.82 0.03 1 62 5 5 A H2' H 4.64 0.03 1 63 5 5 A H3' H 4.60 0.03 1 64 5 5 A H4' H 4.44 0.03 1 65 5 5 A H5' H 4.45 0.03 1 66 5 5 A H5'' H 4.13 0.03 1 67 5 5 A H8 H 8.10 0.03 1 68 5 5 A C1' C 91.29 0.03 1 69 5 5 A C2' C 75.71 0.03 1 70 5 5 A C3' C 73.70 0.03 1 71 5 5 A C4' C 81.69 0.03 1 72 5 5 A C5' C 65.07 0.03 1 73 5 5 A C8 C 139.81 0.03 1 74 5 5 A N1 N 229.26 0.06 1 75 5 5 A N3 N 214.81 0.06 1 76 5 5 A N6 N 82.33 0.06 1 77 5 5 A N7 N 230.52 0.06 1 78 5 5 A N9 N 169.75 0.06 1 79 6 6 G H1' H 5.39 0.03 1 80 6 6 G H2' H 4.53 0.03 1 81 6 6 G H3' H 4.52 0.03 1 82 6 6 G H4' H 4.39 0.03 1 83 6 6 G H5' H 4.24 0.03 1 84 6 6 G H5'' H 3.96 0.03 1 85 6 6 G H8 H 6.96 0.03 1 86 6 6 G C1' C 92.43 0.03 1 87 6 6 G C2' C 74.52 0.03 1 88 6 6 G C3' C 74.06 0.03 1 89 6 6 G C4' C 82.14 0.03 1 90 6 6 G C5' C 67.31 0.03 1 91 6 6 G C8 C 136.52 0.03 1 92 6 6 G N7 N 235.42 0.06 1 93 6 6 G N9 N 168.34 0.06 1 94 7 7 U H1' H 5.38 0.03 1 95 7 7 U H2' H 4.06 0.03 1 96 7 7 U H3 H 11.08 0.03 1 97 7 7 U H3' H 4.39 0.03 1 98 7 7 U H4' H 4.23 0.03 1 99 7 7 U H5 H 5.07 0.03 1 100 7 7 U H5' H 4.27 0.03 1 101 7 7 U H5'' H 4.00 0.03 1 102 7 7 U H6 H 7.40 0.03 1 103 7 7 U C1' C 92.79 0.03 1 104 7 7 U C2 C 154.73 0.03 1 105 7 7 U C2' C 75.11 0.03 1 106 7 7 U C3' C 72.63 0.03 1 107 7 7 U C4 C 167.31 0.03 1 108 7 7 U C4' C 82.49 0.03 1 109 7 7 U C5' C 64.18 0.03 1 110 7 7 U N1 N 145.07 0.06 1 111 7 7 U N3 N 158.44 0.06 1 112 8 8 G H1' H 5.56 0.03 1 113 8 8 G H2' H 4.66 0.03 1 114 8 8 G H3' H 4.71 0.03 1 115 8 8 G H4' H 4.48 0.03 1 116 8 8 G H5' H 4.20 0.03 1 117 8 8 G H5'' H 4.09 0.03 1 118 8 8 G H8 H 7.82 0.03 1 119 8 8 G C1' C 88.70 0.03 1 120 8 8 G C2 C 154.36 0.03 1 121 8 8 G C2' C 74.51 0.03 1 122 8 8 G C3' C 76.83 0.03 1 123 8 8 G C4' C 84.46 0.03 1 124 8 8 G C5' C 66.68 0.03 1 125 8 8 G C8 C 139.62 0.03 1 126 8 8 G N7 N 236.76 0.06 1 127 8 8 G N9 N 166.93 0.06 1 128 9 9 A H1' H 5.78 0.03 1 129 9 9 A H2 H 7.69 0.03 1 130 9 9 A H2' H 4.77 0.03 1 131 9 9 A H3' H 4.58 0.03 1 132 9 9 A H4' H 4.50 0.03 1 133 9 9 A H5' H 4.35 0.03 1 134 9 9 A H5'' H 4.23 0.03 1 135 9 9 A H8 H 8.19 0.03 1 136 9 9 A C1' C 88.70 0.03 1 137 9 9 A C2 C 154.36 0.03 1 138 9 9 A C2' C 74.51 0.03 1 139 9 9 A C3' C 76.83 0.03 1 140 9 9 A C4' C 84.46 0.03 1 141 9 9 A C5' C 66.68 0.03 1 142 9 9 A C8 C 139.62 0.03 1 143 9 9 A N1 N 223.17 0.06 1 144 9 9 A N3 N 214.46 0.06 1 145 9 9 A N6 N 82.12 0.06 1 146 9 9 A N7 N 230.75 0.06 1 147 9 9 A N9 N 168.93 0.06 1 148 10 10 U H3 H 13.15 0.03 1 149 10 10 U H5 H 5.10 0.03 1 150 10 10 U H5'' H 4.15 0.03 1 151 10 10 U H6 H 7.49 0.03 1 152 10 10 U C2 C 153.30 0.03 1 153 10 10 U C3' C 72.10 0.03 1 154 10 10 U C4 C 169.58 0.03 1 155 10 10 U C5 C 103.49 0.03 1 156 10 10 U C6 C 141.88 0.03 1 157 10 10 U N3 N 162.55 0.06 1 158 11 11 G H1 H 12.60 0.03 1 159 11 11 G H1' H 5.79 0.03 1 160 11 11 G H2' H 4.44 0.03 1 161 11 11 G H3' H 4.28 0.03 1 162 11 11 G H4' H 4.41 0.03 1 163 11 11 G H5' H 4.30 0.03 1 164 11 11 G H5'' H 4.12 0.03 1 165 11 11 G H8 H 7.70 0.03 1 166 11 11 G C1' C 91.83 0.03 1 167 11 11 G C2' C 74.59 0.03 1 168 11 11 G C3' C 73.17 0.03 1 169 11 11 G C4' C 81.69 0.03 1 170 11 11 G C5' C 66.33 0.03 1 171 11 11 G C8 C 136.66 0.03 1 172 11 11 G N1 N 148.10 0.06 1 173 11 11 G N7 N 234.83 0.06 1 174 11 11 G N9 N 169.82 0.06 1 175 12 12 C H1' H 5.39 0.03 1 176 12 12 C H2' H 4.45 0.03 1 177 12 12 C H3' H 4.19 0.03 1 178 12 12 C H4' H 4.36 0.03 1 179 12 12 C H5 H 5.15 0.03 1 180 12 12 C H5' H 4.43 0.03 1 181 12 12 C H5'' H 3.98 0.03 1 182 12 12 C H6 H 7.38 0.03 1 183 12 12 C C1' C 93.14 0.03 1 184 12 12 C C2 C 159.42 0.03 1 185 12 12 C C2' C 74.82 0.03 1 186 12 12 C C3' C 71.74 0.03 1 187 12 12 C C4 C 169.24 0.03 1 188 12 12 C C4' C 81.24 0.03 1 189 12 12 C C5 C 96.71 0.03 1 190 12 12 C C5' C 63.91 0.03 1 191 12 12 C C6 C 140.78 0.03 1 192 12 12 C N1 N 151.61 0.06 1 193 12 12 C N4 N 99.29 0.06 1 194 13 13 U H1' H 5.59 0.03 1 195 13 13 U H2' H 3.75 0.03 1 196 13 13 U H3' H 4.49 0.03 1 197 13 13 U H4' H 4.31 0.03 1 198 13 13 U H5 H 5.66 0.03 1 199 13 13 U H5' H 4.44 0.03 1 200 13 13 U H5'' H 4.04 0.03 1 201 13 13 U H6 H 7.72 0.03 1 202 13 13 U C1' C 93.89 0.03 1 203 13 13 U C2 C 153.78 0.03 1 204 13 13 U C2' C 75.41 0.03 1 205 13 13 U C3' C 73.08 0.03 1 206 13 13 U C4 C 168.48 0.03 1 207 13 13 U C4' C 81.87 0.03 1 208 13 13 U C5 C 104.91 0.03 1 209 13 13 U C5' C 63.38 0.03 1 210 13 13 U C6 C 140.90 0.03 1 211 13 13 U N3 N 160.44 0.06 1 212 14 14 U H1' H 6.05 0.03 1 213 14 14 U H2' H 4.64 0.03 1 214 14 14 U H3' H 3.97 0.03 1 215 14 14 U H4' H 4.42 0.03 1 216 14 14 U H5 H 5.80 0.03 1 217 14 14 U H5' H 4.19 0.03 1 218 14 14 U H5'' H 3.98 0.03 1 219 14 14 U H6 H 7.98 0.03 1 220 14 14 U C1' C 88.39 0.03 1 221 14 14 U C2 C 155.84 0.03 1 222 14 14 U C2' C 73.80 0.03 1 223 14 14 U C3' C 77.72 0.03 1 224 14 14 U C4 C 169.55 0.03 1 225 14 14 U C4' C 86.33 0.03 1 226 14 14 U C5 C 105.32 0.03 1 227 14 14 U C5' C 67.31 0.03 1 228 14 14 U C6 C 144.94 0.03 1 229 14 14 U N1 N 144.02 0.06 1 230 15 15 C H1' H 5.91 0.03 1 231 15 15 C H2' H 4.05 0.03 1 232 15 15 C H3' H 4.43 0.03 1 233 15 15 C H4' H 3.74 0.03 1 234 15 15 C H5 H 6.08 0.03 1 235 15 15 C H5' H 3.52 0.03 1 236 15 15 C H5'' H 2.65 0.03 1 237 15 15 C H6 H 7.64 0.03 1 238 15 15 C C1' C 88.24 0.03 1 239 15 15 C C2 C 160.81 0.03 1 240 15 15 C C2' C 77.05 0.03 1 241 15 15 C C3' C 80.22 0.03 1 242 15 15 C C4 C 168.74 0.03 1 243 15 15 C C4' C 83.83 0.03 1 244 15 15 C C5 C 98.09 0.03 1 245 15 15 C C5' C 66.72 0.03 1 246 15 15 C C6 C 143.07 0.03 1 247 15 15 C N1 N 150.77 0.06 1 248 15 15 C N4 N 93.63 0.06 1 249 16 16 G H1' H 5.91 0.03 1 250 16 16 G H2' H 4.79 0.03 1 251 16 16 G H3' H 5.58 0.03 1 252 16 16 G H4' H 4.35 0.03 1 253 16 16 G H5' H 4.34 0.03 1 254 16 16 G H5'' H 4.13 0.03 1 255 16 16 G H8 H 7.81 0.03 1 256 16 16 G C1' C 93.95 0.03 1 257 16 16 G C2 C 156.38 0.03 1 258 16 16 G C2' C 76.95 0.03 1 259 16 16 G C3' C 75.76 0.03 1 260 16 16 G C4' C 82.58 0.03 1 261 16 16 G C5' C 68.47 0.03 1 262 16 16 G C6 C 162.35 0.03 1 263 16 16 G C8 C 143.16 0.03 1 264 16 16 G N7 N 231.71 0.06 1 265 16 16 G N9 N 171.75 0.06 1 266 17 17 G H1 H 13.29 0.03 1 267 17 17 G H1' H 4.39 0.03 1 268 17 17 G H2' H 4.40 0.03 1 269 17 17 G H3' H 4.22 0.03 1 270 17 17 G H4' H 4.33 0.03 1 271 17 17 G H5' H 4.43 0.03 1 272 17 17 G H5'' H 4.21 0.03 1 273 17 17 G H8 H 8.24 0.03 1 274 17 17 G C1' C 92.57 0.03 1 275 17 17 G C2' C 75.11 0.03 1 276 17 17 G C3' C 74.44 0.03 1 277 17 17 G C4' C 82.49 0.03 1 278 17 17 G C5' C 69.13 0.03 1 279 17 17 G C8 C 138.11 0.03 1 280 17 17 G N7 N 233.12 0.06 1 281 17 17 G N9 N 170.41 0.06 1 282 18 18 C H1' H 5.43 0.03 1 283 18 18 C H2' H 4.43 0.03 1 284 18 18 C H3' H 4.36 0.03 1 285 18 18 C H4' H 4.28 0.03 1 286 18 18 C H5 H 5.22 0.03 1 287 18 18 C H5' H 4.43 0.03 1 288 18 18 C H5'' H 3.96 0.03 1 289 18 18 C H6 H 7.61 0.03 1 290 18 18 C H41 H 8.55 0.03 1 291 18 18 C H42 H 6.75 0.03 1 292 18 18 C C1' C 92.47 0.03 1 293 18 18 C C2 C 159.56 0.03 1 294 18 18 C C2' C 74.82 0.03 1 295 18 18 C C3' C 71.92 0.03 1 296 18 18 C C4 C 169.27 0.03 1 297 18 18 C C4' C 81.60 0.03 1 298 18 18 C C5 C 96.69 0.03 1 299 18 18 C C5' C 63.64 0.03 1 300 18 18 C C6 C 141.30 0.03 1 301 18 18 C N1 N 152.02 0.06 1 302 18 18 C N4 N 97.49 0.06 1 303 19 19 A H2 H 7.40 0.03 1 304 19 19 A H4' H 4.43 0.03 1 305 19 19 A H8 H 8.00 0.03 1 306 19 19 A C1' C 92.36 0.03 1 307 19 19 A C2 C 153.75 0.03 1 308 19 19 A C8 C 139.78 0.03 1 309 19 19 A N1 N 222.20 0.06 1 310 19 19 A N3 N 213.82 0.06 1 311 19 19 A N6 N 83.56 0.06 1 312 19 19 A N7 N 231.19 0.06 1 313 19 19 A N9 N 170.93 0.06 1 314 20 20 U H1' H 5.44 0.03 1 315 20 20 U H2' H 4.26 0.03 1 316 20 20 U H4' H 4.43 0.03 1 317 20 20 U H5 H 5.20 0.03 1 318 20 20 U H6 H 7.46 0.03 1 319 20 20 U C1' C 91.76 0.03 1 320 20 20 U C2 C 153.70 0.03 1 321 20 20 U C2' C 76.83 0.03 1 322 20 20 U C3' C 70.40 0.03 1 323 20 20 U C4 C 168.97 0.03 1 324 20 20 U C5 C 103.46 0.03 1 325 20 20 U C6 C 141.48 0.03 1 326 20 20 U N1 N 146.55 0.06 1 327 21 21 A H1' H 5.76 0.03 1 328 21 21 A H2 H 7.41 0.03 1 329 21 21 A H2' H 4.53 0.03 1 330 21 21 A H3' H 4.27 0.03 1 331 21 21 A H4' H 4.49 0.03 1 332 21 21 A H5' H 4.37 0.03 1 333 21 21 A H5'' H 4.10 0.03 1 334 21 21 A H8 H 7.97 0.03 1 335 21 21 A C1' C 91.70 0.03 1 336 21 21 A C2 C 154.31 0.03 1 337 21 21 A C2' C 74.90 0.03 1 338 21 21 A C3' C 73.97 0.03 1 339 21 21 A C4' C 82.67 0.03 1 340 21 21 A C5' C 66.32 0.03 1 341 21 21 A C8 C 140.74 0.03 1 342 21 21 A N1 N 225.47 0.06 1 343 21 21 A N3 N 215.74 0.06 1 344 21 21 A N6 N 80.84 0.06 1 345 21 21 A N7 N 231.41 0.06 1 346 21 21 A N9 N 169.23 0.06 1 347 22 22 U H1' H 5.09 0.03 1 348 22 22 U H2' H 4.18 0.03 1 349 22 22 U H3 H 10.53 0.03 1 350 22 22 U H3' H 4.25 0.03 1 351 22 22 U H4' H 4.28 0.03 1 352 22 22 U H5 H 5.22 0.03 1 353 22 22 U H5' H 4.30 0.03 1 354 22 22 U H5'' H 4.00 0.03 1 355 22 22 U H6 H 7.42 0.03 1 356 22 22 U C1' C 92.84 0.03 1 357 22 22 U C2 C 152.98 0.03 1 358 22 22 U C2' C 74.29 0.03 1 359 22 22 U C3' C 72.63 0.03 1 360 22 22 U C4 C 168.67 0.03 1 361 22 22 U C4' C 81.96 0.03 1 362 22 22 U C5 C 102.99 0.03 1 363 22 22 U C5' C 64.45 0.03 1 364 22 22 U C6 C 142.32 0.03 1 365 22 22 U N1 N 146.35 0.06 1 366 22 22 U N3 N 157.20 0.06 1 367 23 23 C H1' H 5.49 0.03 1 368 23 23 C H2' H 4.33 0.03 1 369 23 23 C H3' H 4.52 0.03 1 370 23 23 C H4' H 4.30 0.03 1 371 23 23 C H5 H 5.66 0.03 1 372 23 23 C H5' H 4.37 0.03 1 373 23 23 C H5'' H 4.03 0.03 1 374 23 23 C H6 H 7.78 0.03 1 375 23 23 C H41 H 8.01 0.03 1 376 23 23 C H42 H 7.04 0.03 1 377 23 23 C C1' C 92.65 0.03 1 378 23 23 C C2 C 159.74 0.03 1 379 23 23 C C2' C 75.04 0.03 1 380 23 23 C C3' C 72.99 0.03 1 381 23 23 C C4 C 168.94 0.03 1 382 23 23 C C4' C 81.15 0.03 1 383 23 23 C C5 C 97.68 0.03 1 384 23 23 C C5' C 64.36 0.03 1 385 23 23 C C6 C 142.07 0.03 1 386 23 23 C N1 N 151.68 0.06 1 387 23 23 C N4 N 98.16 0.06 1 388 24 24 A H1' H 6.04 0.03 1 389 24 24 A H2 H 7.94 0.03 1 390 24 24 A H2' H 4.65 0.03 1 391 24 24 A H3' H 4.61 0.03 1 392 24 24 A H4' H 4.50 0.03 1 393 24 24 A H5' H 4.43 0.03 1 394 24 24 A H5'' H 4.16 0.03 1 395 24 24 A H8 H 8.16 0.03 1 396 24 24 A C1' C 90.92 0.03 1 397 24 24 A C2 C 155.08 0.03 1 398 24 24 A C2' C 75.34 0.03 1 399 24 24 A C3' C 74.42 0.03 1 400 24 24 A C4' C 82.23 0.03 1 401 24 24 A C5' C 65.79 0.03 1 402 24 24 A C8 C 140.06 0.03 1 403 24 24 A N1 N 229.70 0.06 1 404 24 24 A N3 N 213.90 0.06 1 405 24 24 A N6 N 81.70 0.06 1 406 24 24 A N7 N 231.04 0.06 1 407 24 24 A N9 N 169.08 0.06 1 408 25 25 G H1 H 12.47 0.03 1 409 25 25 G H1' H 5.57 0.03 1 410 25 25 G H2' H 4.50 0.03 1 411 25 25 G H3' H 4.25 0.03 1 412 25 25 G H4' H 4.45 0.03 1 413 25 25 G H5' H 4.29 0.03 1 414 25 25 G H5'' H 4.05 0.03 1 415 25 25 G H8 H 7.21 0.03 1 416 25 25 G C1' C 92.69 0.03 1 417 25 25 G C2' C 74.37 0.03 1 418 25 25 G C3' C 73.70 0.03 1 419 25 25 G C4' C 82.14 0.03 1 420 25 25 G C5' C 66.85 0.03 1 421 25 25 G C8 C 136.80 0.03 1 422 25 25 G N1 N 148.98 0.06 1 423 25 25 G N7 N 233.56 0.06 1 424 25 25 G N9 N 168.34 0.06 1 425 26 26 C H1' H 5.42 0.03 1 426 26 26 C H2' H 4.51 0.03 1 427 26 26 C H3' H 4.29 0.03 1 428 26 26 C H4' H 4.37 0.03 1 429 26 26 C H5 H 5.08 0.03 1 430 26 26 C H5' H 4.46 0.03 1 431 26 26 C H5'' H 4.01 0.03 1 432 26 26 C H6 H 7.72 0.03 1 433 26 26 C H41 H 8.49 0.03 1 434 26 26 C H42 H 6.70 0.03 1 435 26 26 C C1' C 93.27 0.03 1 436 26 26 C C2 C 159.60 0.03 1 437 26 26 C C2' C 74.67 0.03 1 438 26 26 C C3' C 71.74 0.03 1 439 26 26 C C4 C 168.93 0.03 1 440 26 26 C C4' C 81.33 0.03 1 441 26 26 C C5 C 96.07 0.03 1 442 26 26 C C5' C 63.73 0.03 1 443 26 26 C C6 C 141.65 0.03 1 444 26 26 C N1 N 152.10 0.06 1 445 26 26 C N4 N 98.62 0.06 1 446 27 27 C H1' H 5.44 0.03 1 447 27 27 C H2' H 4.42 0.03 1 448 27 27 C H3' H 4.48 0.03 1 449 27 27 C H4' H 4.38 0.03 1 450 27 27 C H5 H 5.41 0.03 1 451 27 27 C H5' H 4.42 0.03 1 452 27 27 C H5'' H 4.06 0.03 1 453 27 27 C H6 H 7.74 0.03 1 454 27 27 C H41 H 8.41 0.03 1 455 27 27 C H42 H 6.97 0.03 1 456 27 27 C C1' C 93.76 0.03 1 457 27 27 C C2 C 155.72 0.03 1 458 27 27 C C2' C 75.34 0.03 1 459 27 27 C C3' C 73.34 0.03 1 460 27 27 C C4 C 169.32 0.03 1 461 27 27 C C4' C 81.87 0.03 1 462 27 27 C C5 C 97.12 0.03 1 463 27 27 C C5' C 64.92 0.03 1 464 27 27 C C6 C 141.70 0.03 1 465 27 27 C N4 N 98.31 0.06 1 466 28 28 C H1' H 5.71 0.03 1 467 28 28 C H2' H 3.95 0.03 1 468 28 28 C H3' H 4.17 0.03 1 469 28 28 C H4' H 4.07 0.03 1 470 28 28 C H5 H 5.45 0.03 1 471 28 28 C H5' H 4.45 0.03 1 472 28 28 C H5'' H 3.97 0.03 1 473 28 28 C H6 H 7.64 0.03 1 474 28 28 C H41 H 8.22 0.03 1 475 28 28 C H42 H 6.92 0.03 1 476 28 28 C C1' C 92.16 0.03 1 477 28 28 C C2 C 160.66 0.03 1 478 28 28 C C2' C 76.90 0.03 1 479 28 28 C C3' C 69.86 0.03 1 480 28 28 C C4 C 169.52 0.03 1 481 28 28 C C4' C 82.85 0.03 1 482 28 28 C C5 C 97.66 0.03 1 483 28 28 C C5' C 64.90 0.03 1 484 28 28 C C6 C 142.14 0.03 1 485 28 28 C N1 N 153.64 0.06 1 486 28 28 C N4 N 97.18 0.06 1 stop_ save_