data_15869 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Assignments of HIV-2 TAR RNA ; _BMRB_accession_number 15869 _BMRB_flat_file_name bmr15869.str _Entry_type new _Submission_date 2008-07-09 _Accession_date 2008-07-09 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details "nearly complete assignment for all 1H, 13C, 31P, and 15N resonances in the 30-nucleotide stem-loop HIV-2 TAR RNA located at the 5' end of all viral mRNAs" loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Carlomagno Teresa . . 2 Amata Irene . . 3 Williamson James R. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 272 "13C chemical shifts" 270 "15N chemical shifts" 47 "31P chemical shifts" 29 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-08-18 update BMRB 'added PubMed ID' 2008-12-03 update BMRB 'complete entry citation' 2008-10-15 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR Assignments of HIV-2 TAR RNA' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19636896 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Carlomagno Teresa . . 2 Amata Irene . . 3 Williamson James R. . 4 Hennig Mirko . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR Assignments' _Journal_volume 2 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 167 _Page_last 169 _Year 2008 _Details . loop_ _Keyword HIV-2 TAR 'RNA synthesis' 'RNA resonance assignments' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'single polyribonucleotide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'subunit 1' $HIV-2_TAR 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_HIV-2_TAR _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common HIV-2_TAR _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 30 _Mol_residue_sequence ; GGCCAGAUUGAGCCUGGGAG CUCUCUGGCC ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 16 G 2 17 G 3 18 C 4 19 C 5 20 A 6 21 G 7 22 A 8 23 U 9 25 U 10 26 G 11 27 A 12 28 G 13 29 C 14 30 C 15 31 U 16 32 G 17 33 G 18 34 G 19 35 A 20 36 G 21 37 C 22 38 U 23 39 C 24 40 U 25 41 C 26 42 U 27 43 G 28 44 G 29 45 C 30 46 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 _Strain $HIV-2_TAR HIV 11709 Viruses . Lentivirus 'Human immunodeficiency virus 2' HIV-2 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 $HIV-2_TAR 'enzymatic semisynthesis' . . . . . 'DNA template-directed in vitro transcription using T7 RNA polymerase' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 10 mM Na-phosphate (pH 6.4) 50 mM NaCl 0.1 mM EDTA ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HIV-2_TAR 1 mM '[U-99% 13C; U-99% 15N]' Na-phosphate 10 mM 'natural abundance' NaCl 50 mM 'natural abundance' EDTA 0.1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '[U-100% 2H]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details ; 10 mM Na-phosphate (pH 6.4) 50 mM NaCl 0.1 mM EDTA ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HIV-2_TAR 1 mM '[U-99% 13C; U-99% 15N]' Na-phosphate 10 mM 'natural abundance' NaCl 50 mM 'natural abundance' EDTA 0.1 mM 'natural abundance' D2O 100 % '[U-100% 2H]' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details ; 10 mM Na-phosphate (pH 6.4) 50 mM NaCl 0.1 mM EDTA ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HIV-2_TAR 2 mM 'natural abundance' Na-phosphate 10 mM 'natural abundance' NaCl 50 mM 'natural abundance' EDTA 0.1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Felix _Saveframe_category software _Name Felix _Version . loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 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 Bruker _Model DRX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_3 save_ save_2D_DQF-COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pH 6.4 . pH pressure 1 . atm 'ionic strength' 0.05 . M stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 278 . K pH 6.4 . pH pressure 1 . atm 'ionic strength' 0.05 . M 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 H 1 'methyl protons' ppm 0.00 internal direct . 'separate tube (no insert) similar to the experimental sample tube' . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 n/a indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 n/a indirect . . . 0.101329118 DSS P 31 'methyl protons' ppm 0.00 n/a 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 DQF-COSY' stop_ loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'subunit 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 16 1 G H1' H 5.83 0.01 1 2 16 1 G H2' H 4.96 0.01 1 3 16 1 G H3' H 4.77 0.01 1 4 16 1 G H4' H 4.58 0.01 1 5 16 1 G H5' H 4.42 0.01 2 6 16 1 G H5'' H 4.3 0.01 2 7 16 1 G H8 H 8.16 0.01 1 8 16 1 G C1' C 88.3 0.15 1 9 16 1 G C2' C 72.2 0.15 1 10 16 1 G C3' C 72.4 0.15 1 11 16 1 G C4 C 150.6 0.1 1 12 16 1 G C4' C 81 0.15 1 13 16 1 G C5 C 116.1 0.1 1 14 16 1 G C5' C 64.7 0.15 1 15 16 1 G C6 C 159.8 0.1 1 16 16 1 G C8 C 136.5 0.1 1 17 16 1 G N9 N 166.74 0.1 1 18 17 2 G H1 H 13.42 0.01 1 19 17 2 G H1' H 5.95 0.01 1 20 17 2 G H2' H 4.59 0.01 1 21 17 2 G H3' H 4.58 0.01 1 22 17 2 G H4' H 4.58 0.01 1 23 17 2 G H5' H 4.49 0.01 2 24 17 2 G H5'' H 4.2 0.01 2 25 17 2 G H8 H 7.71 0.01 1 26 17 2 G HO2' H 6.93 0.01 1 27 17 2 G C1' C 90.3 0.15 1 28 17 2 G C2' C 72.7 0.15 1 29 17 2 G C3' C 70.4 0.15 1 30 17 2 G C4 C 149.5 0.1 1 31 17 2 G C4' C 79.9 0.15 1 32 17 2 G C5 C 116.3 0.1 1 33 17 2 G C5' C 63.7 0.15 1 34 17 2 G C6 C 159 0.1 1 35 17 2 G C8 C 134.3 0.1 1 36 17 2 G N1 N 148.65 0.1 1 37 17 2 G N9 N 167.77 0.1 1 38 17 2 G P P -3.51 0.05 1 39 18 3 C H1' H 5.57 0.01 1 40 18 3 C H2' H 4.46 0.01 1 41 18 3 C H3' H 4.46 0.01 1 42 18 3 C H4' H 4.46 0.01 1 43 18 3 C H5 H 5.27 0.01 1 44 18 3 C H5' H 4.57 0.01 2 45 18 3 C H5'' H 4.12 0.01 2 46 18 3 C H6 H 7.72 0.01 1 47 18 3 C H41 H 8.6 0.01 2 48 18 3 C H42 H 6.84 0.01 2 49 18 3 C HO2' H 6.8 0.01 1 50 18 3 C C1' C 91.3 0.15 1 51 18 3 C C2 C 156.1 0.1 1 52 18 3 C C2' C 72.9 0.15 1 53 18 3 C C3' C 69.4 0.15 1 54 18 3 C C4 C 165.7 0.1 1 55 18 3 C C4' C 79.1 0.15 1 56 18 3 C C5 C 94.4 0.1 1 57 18 3 C C5' C 62.1 0.15 1 58 18 3 C C6 C 138.2 0.1 1 59 18 3 C N1 N 151.76 0.1 1 60 18 3 C N4 N 99.13 0.1 1 61 18 3 C P P -4.23 0.05 1 62 19 4 C H1' H 5.49 0.01 1 63 19 4 C H2' H 4.58 0.01 1 64 19 4 C H3' H 4.54 0.01 1 65 19 4 C H4' H 4.45 0.01 1 66 19 4 C H5 H 5.55 0.01 1 67 19 4 C H5' H 4.56 0.01 2 68 19 4 C H5'' H 4.12 0.01 2 69 19 4 C H6 H 7.73 0.01 1 70 19 4 C H41 H 8.34 0.01 2 71 19 4 C H42 H 6.82 0.01 2 72 19 4 C HO2' H 6.63 0.01 1 73 19 4 C C1' C 91.5 0.15 1 74 19 4 C C2 C 156 0.1 1 75 19 4 C C2' C 72.6 0.15 1 76 19 4 C C3' C 69.8 0.15 1 77 19 4 C C4 C 166.1 0.1 1 78 19 4 C C4' C 79.1 0.15 1 79 19 4 C C5' C 62.2 0.15 1 80 19 4 C C6 C 138.2 0.1 1 81 19 4 C N1 N 151.29 0.1 1 82 19 4 C N4 N 97.55 0.1 1 83 19 4 C P P -3.88 0.05 1 84 20 5 A H1' H 5.91 0.01 1 85 20 5 A H2 H 6.99 0.01 1 86 20 5 A H2' H 4.7 0.01 1 87 20 5 A H3' H 4.69 0.01 1 88 20 5 A H4' H 4.51 0.01 1 89 20 5 A H5' H 4.58 0.01 2 90 20 5 A H5'' H 4.16 0.01 2 91 20 5 A H8 H 8.01 0.01 1 92 20 5 A HO2' H 6.96 0.01 1 93 20 5 A C1' C 90.4 0.15 1 94 20 5 A C2 C 149.83 0.1 1 95 20 5 A C2' C 73 0.15 1 96 20 5 A C3' C 70.2 0.15 1 97 20 5 A C4 C 146.2 0.1 1 98 20 5 A C4' C 79.3 0.15 1 99 20 5 A C5 C 118.4 0.1 1 100 20 5 A C5' C 62.6 0.15 1 101 20 5 A C6 C 155.1 0.1 1 102 20 5 A C8 C 136.8 0.1 1 103 20 5 A N9 N 168.73 0.1 1 104 20 5 A P P -3.75 0.05 1 105 21 6 G H1 H 12.69 0.01 1 106 21 6 G H1' H 5.49 0.01 1 107 21 6 G H2' H 4.4 0.01 1 108 21 6 G H3' H 4.45 0.01 1 109 21 6 G H4' H 4.45 0.01 1 110 21 6 G H5' H 4.46 0.01 2 111 21 6 G H5'' H 4.07 0.01 2 112 21 6 G H8 H 7.09 0.01 1 113 21 6 G HO2' H 6.99 0.01 1 114 21 6 G C1' C 90 0.15 1 115 21 6 G C2' C 72.8 0.15 1 116 21 6 G C3' C 70.5 0.15 1 117 21 6 G C4 C 148.9 0.1 1 118 21 6 G C4' C 79.7 0.15 1 119 21 6 G C5 C 115.9 0.1 1 120 21 6 G C5' C 63.3 0.15 1 121 21 6 G C6 C 158.6 0.1 1 122 21 6 G C8 C 133.3 0.1 1 123 21 6 G N1 N 147.15 0.1 1 124 21 6 G N9 N 167.06 0.1 1 125 21 6 G P P -3.8 0.05 1 126 22 7 A H1' H 5.98 0.01 1 127 22 7 A H2 H 7.44 0.01 1 128 22 7 A H2' H 4.46 0.01 1 129 22 7 A H3' H 4.69 0.01 1 130 22 7 A H4' H 4.48 0.01 1 131 22 7 A H5' H 4.47 0.01 2 132 22 7 A H5'' H 4.13 0.01 2 133 22 7 A H8 H 7.78 0.01 1 134 22 7 A C1' C 89 0.15 1 135 22 7 A C2 C 151.54 0.1 1 136 22 7 A C2' C 74.2 0.15 1 137 22 7 A C3' C 72 0.15 1 138 22 7 A C4 C 147.3 0.1 1 139 22 7 A C4' C 81.1 0.15 1 140 22 7 A C5 C 118.3 0.1 1 141 22 7 A C5' C 63.2 0.15 1 142 22 7 A C6 C 155.4 0.1 1 143 22 7 A C8 C 138 0.1 1 144 22 7 A N9 N 168.1 0.1 1 145 22 7 A P P -4.03 0.05 1 146 23 8 U H1' H 5.89 0.01 1 147 23 8 U H2' H 4.38 0.01 1 148 23 8 U H3' H 4.7 0.01 1 149 23 8 U H4' H 4.45 0.01 1 150 23 8 U H5 H 5.67 0.01 1 151 23 8 U H5' H 4.27 0.01 2 152 23 8 U H5'' H 4.19 0.01 2 153 23 8 U H6 H 7.71 0.01 1 154 23 8 U HO2' H 6.8 0.01 1 155 23 8 U C1' C 87.5 0.15 1 156 23 8 U C2 C 151.4 0.1 1 157 23 8 U C2' C 72.5 0.15 1 158 23 8 U C3' C 74.2 0.15 1 159 23 8 U C4 C 165.7 0.1 1 160 23 8 U C4' C 82.5 0.15 1 161 23 8 U C5 C 102.6 0.1 1 162 23 8 U C5' C 64.9 0.15 1 163 23 8 U C6 C 140.9 0.1 1 164 23 8 U N1 N 145.03 0.1 1 165 23 8 U P P -3.65 0.05 1 166 25 9 U H1' H 5.95 0.01 1 167 25 9 U H2' H 4.51 0.01 1 168 25 9 U H3' H 4.68 0.01 1 169 25 9 U H4' H 4.51 0.01 1 170 25 9 U H5 H 5.86 0.01 1 171 25 9 U H5' H 4.28 0.01 2 172 25 9 U H5'' H 4.2 0.01 2 173 25 9 U H6 H 7.9 0.01 1 174 25 9 U HO2' H 6.93 0.01 1 175 25 9 U C1' C 88.8 0.15 1 176 25 9 U C2 C 151.4 0.1 1 177 25 9 U C2' C 72.8 0.15 1 178 25 9 U C3' C 73.1 0.15 1 179 25 9 U C4 C 166.1 0.1 1 180 25 9 U C4' C 82 0.15 1 181 25 9 U C5 C 102.4 0.1 1 182 25 9 U C5' C 64.5 0.15 1 183 25 9 U C6 C 141.3 0.1 1 184 25 9 U N1 N 146.35 0.1 1 185 25 9 U P P -3.69 0.05 1 186 26 10 G H1 H 12.4 0.01 1 187 26 10 G H1' H 5.78 0.01 1 188 26 10 G H2' H 4.83 0.01 1 189 26 10 G H3' H 4.67 0.01 1 190 26 10 G H4' H 4.59 0.01 1 191 26 10 G H5' H 4.41 0.01 2 192 26 10 G H5'' H 4.22 0.01 2 193 26 10 G H8 H 7.71 0.01 1 194 26 10 G HO2' H 6.78 0.01 1 195 26 10 G C1' C 90.2 0.15 1 196 26 10 G C2' C 72.6 0.15 1 197 26 10 G C3' C 72 0.15 1 198 26 10 G C4 C 149.6 0.1 1 199 26 10 G C4' C 80.6 0.15 1 200 26 10 G C5 C 116.1 0.1 1 201 26 10 G C5' C 65.3 0.15 1 202 26 10 G C6 C 158.9 0.1 1 203 26 10 G C8 C 135 0.1 1 204 26 10 G N1 N 147.35 0.1 1 205 26 10 G N9 N 166.8 0.1 1 206 26 10 G P P -3.4 0.05 1 207 27 11 A H1' H 6.04 0.01 1 208 27 11 A H2 H 7.52 0.01 1 209 27 11 A H2' H 4.83 0.01 1 210 27 11 A H3' H 4.71 0.01 1 211 27 11 A H4' H 4.59 0.01 1 212 27 11 A H5' H 4.55 0.01 2 213 27 11 A H5'' H 4.25 0.01 2 214 27 11 A H8 H 7.86 0.01 1 215 27 11 A HO2' H 6.76 0.01 1 216 27 11 A C1' C 90.2 0.15 1 217 27 11 A C2 C 150.76 0.1 1 218 27 11 A C2' C 73 0.15 1 219 27 11 A C3' C 70.8 0.15 1 220 27 11 A C4 C 146.5 0.1 1 221 27 11 A C4' C 79.8 0.15 1 222 27 11 A C5 C 118.6 0.1 1 223 27 11 A C5' C 63.3 0.15 1 224 27 11 A C6 C 155.5 0.1 1 225 27 11 A C8 C 137.2 0.1 1 226 27 11 A N9 N 168.15 0.1 1 227 27 11 A P P -3.71 0.05 1 228 28 12 G H1 H 13.51 0.01 1 229 28 12 G H1' H 5.71 0.01 1 230 28 12 G H2' H 4.52 0.01 1 231 28 12 G H3' H 4.43 0.01 1 232 28 12 G H4' H 4.52 0.01 1 233 28 12 G H5' H 4.48 0.01 2 234 28 12 G H5'' H 4.12 0.01 2 235 28 12 G H8 H 7.29 0.01 1 236 28 12 G HO2' H 7.07 0.01 1 237 28 12 G C1' C 90.3 0.15 1 238 28 12 G C2' C 72.6 0.15 1 239 28 12 G C3' C 70.3 0.15 1 240 28 12 G C4 C 149.1 0.1 1 241 28 12 G C4' C 79.4 0.15 1 242 28 12 G C5 C 116.2 0.1 1 243 28 12 G C5' C 63.4 0.15 1 244 28 12 G C6 C 158.8 0.1 1 245 28 12 G C8 C 133.2 0.1 1 246 28 12 G N1 N 148.39 0.1 1 247 28 12 G N9 N 167.41 0.1 1 248 28 12 G P P -3.81 0.05 1 249 29 13 C H1' H 5.52 0.01 1 250 29 13 C H2' H 4.25 0.01 1 251 29 13 C H3' H 4.44 0.01 1 252 29 13 C H4' H 4.39 0.01 1 253 29 13 C H5 H 5.14 0.01 1 254 29 13 C H5' H 4.56 0.01 2 255 29 13 C H5'' H 4.08 0.01 2 256 29 13 C H6 H 7.56 0.01 1 257 29 13 C H41 H 8.58 0.01 2 258 29 13 C H42 H 6.82 0.01 2 259 29 13 C HO2' H 6.84 0.01 1 260 29 13 C C1' C 91.8 0.15 1 261 29 13 C C2 C 154.3 0.1 1 262 29 13 C C2' C 72.8 0.15 1 263 29 13 C C3' C 69.4 0.15 1 264 29 13 C C4 C 165.7 0.1 1 265 29 13 C C4' C 79.4 0.15 1 266 29 13 C C5 C 94.5 0.1 1 267 29 13 C C5' C 61.6 0.15 1 268 29 13 C C6 C 138.2 0.1 1 269 29 13 C N1 N 151.84 0.1 1 270 29 13 C N4 N 98.71 0.1 1 271 29 13 C P P -4.36 0.05 1 272 30 14 C H1' H 5.9 0.01 1 273 30 14 C H2' H 4.38 0.01 1 274 30 14 C H3' H 4.6 0.01 1 275 30 14 C H4' H 4.39 0.01 1 276 30 14 C H5 H 5.53 0.01 1 277 30 14 C H5' H 4.46 0.01 2 278 30 14 C H5'' H 4.06 0.01 2 279 30 14 C H6 H 7.67 0.01 1 280 30 14 C H41 H 8.34 0.01 2 281 30 14 C H42 H 6.92 0.01 2 282 30 14 C C1' C 89 0.15 1 283 30 14 C C2 C 156.3 0.1 1 284 30 14 C C2' C 73.2 0.15 1 285 30 14 C C3' C 73.3 0.15 1 286 30 14 C C4' C 81.2 0.15 1 287 30 14 C C5' C 63.3 0.15 1 288 30 14 C C6 C 138.3 0.1 1 289 30 14 C N1 N 150.33 0.1 1 290 30 14 C N4 N 97.99 0.1 1 291 30 14 C P P -4.21 0.05 1 292 31 15 U H1' H 5.75 0.01 1 293 31 15 U H2' H 4.31 0.01 1 294 31 15 U H3' H 4.53 0.01 1 295 31 15 U H4' H 4.27 0.01 1 296 31 15 U H5 H 5.81 0.01 1 297 31 15 U H5' H 3.98 0.01 2 298 31 15 U H6 H 7.77 0.01 2 299 31 15 U HO2' H 6.84 0.01 1 300 31 15 U C1' C 88.2 0.15 1 301 31 15 U C2 C 151.4 0.1 1 302 31 15 U C2' C 72.9 0.15 1 303 31 15 U C3' C 73.7 0.15 1 304 31 15 U C4 C 165.8 0.1 1 305 31 15 U C4' C 82.1 0.15 1 306 31 15 U C5 C 102.5 0.1 1 307 31 15 U C5' C 64.7 0.15 1 308 31 15 U C6 C 140.9 0.1 1 309 31 15 U N1 N 145.66 0.1 1 310 31 15 U P P -3.78 0.05 1 311 32 16 G H1' H 5.5 0.01 1 312 32 16 G H2' H 4.65 0.01 1 313 32 16 G H3' H 4.65 0.01 1 314 32 16 G H4' H 4.14 0.01 1 315 32 16 G H5' H 4.02 0.01 2 316 32 16 G H8 H 7.81 0.01 2 317 32 16 G C1' C 86.8 0.15 1 318 32 16 G C2' C 72.6 0.15 1 319 32 16 G C3' C 75 0.15 1 320 32 16 G C4 C 151.6 0.1 1 321 32 16 G C4' C 82.5 0.15 1 322 32 16 G C5 C 116.4 0.1 1 323 32 16 G C5' C 65.1 0.15 1 324 32 16 G C6 C 158.9 0.1 1 325 32 16 G C8 C 137.4 0.1 1 326 32 16 G N9 N 165.93 0.1 1 327 32 16 G P P -3.5 0.05 1 328 33 17 G H1' H 5.52 0.01 1 329 33 17 G H2' H 4.53 0.01 1 330 33 17 G H3' H 4.68 0.01 1 331 33 17 G H4' H 4 0.01 1 332 33 17 G H5' H 3.94 0.01 2 333 33 17 G H5'' H 3.89 0.01 2 334 33 17 G H8 H 7.66 0.01 1 335 33 17 G C1' C 87.3 0.15 1 336 33 17 G C2' C 73.1 0.15 1 337 33 17 G C3' C 74.5 0.15 1 338 33 17 G C4 C 151.2 0.1 1 339 33 17 G C4' C 82 0.15 1 340 33 17 G C5 C 116 0.1 1 341 33 17 G C5' C 65.1 0.15 1 342 33 17 G C6 C 158.1 0.1 1 343 33 17 G C8 C 136.9 0.1 1 344 33 17 G N9 N 167.47 0.1 1 345 33 17 G P P -3.56 0.05 1 346 34 18 G H1' H 5.95 0.01 1 347 34 18 G H2' H 4.96 0.01 1 348 34 18 G H3' H 5.01 0.01 1 349 34 18 G H4' H 4.51 0.01 1 350 34 18 G H5' H 4.23 0.01 2 351 34 18 G H5'' H 4.12 0.01 2 352 34 18 G H8 H 7.92 0.01 1 353 34 18 G C1' C 86.6 0.15 1 354 34 18 G C2' C 73 0.15 1 355 34 18 G C3' C 73.7 0.15 1 356 34 18 G C4 C 151 0.1 1 357 34 18 G C4' C 81.9 0.15 1 358 34 18 G C5 C 115.1 0.1 1 359 34 18 G C5' C 64.9 0.15 1 360 34 18 G C6 C 158.9 0.1 1 361 34 18 G C8 C 136 0.1 1 362 34 18 G N9 N 167.7 0.1 1 363 34 18 G P P -3.68 0.05 1 364 35 19 A H1' H 6.09 0.01 1 365 35 19 A H2 H 8.25 0.01 1 366 35 19 A H2' H 4.94 0.01 1 367 35 19 A H3' H 4.89 0.01 1 368 35 19 A H4' H 4.64 0.01 1 369 35 19 A H5' H 4.37 0.01 2 370 35 19 A H8 H 8.44 0.01 1 371 35 19 A C1' C 88.1 0.15 1 372 35 19 A C2 C 152.27 0.1 1 373 35 19 A C2' C 73.1 0.15 1 374 35 19 A C3' C 73.2 0.15 1 375 35 19 A C4 C 148.6 0.1 1 376 35 19 A C4' C 82.5 0.15 1 377 35 19 A C5 C 118.9 0.1 1 378 35 19 A C5' C 65.5 0.15 1 379 35 19 A C6 C 155.1 0.1 1 380 35 19 A C8 C 139.8 0.1 1 381 35 19 A N9 N 166.9 0.1 1 382 35 19 A P P -3.34 0.05 1 383 36 20 G H1 H 13.21 0.01 1 384 36 20 G H1' H 5.51 0.01 1 385 36 20 G H2' H 4.56 0.01 1 386 36 20 G H3' H 4.49 0.01 1 387 36 20 G H4' H 4.53 0.01 1 388 36 20 G H5' H 4.49 0.01 2 389 36 20 G H5'' H 4.2 0.01 2 390 36 20 G H8 H 7.42 0.01 1 391 36 20 G HO2' H 6.89 0.01 1 392 36 20 G C1' C 90.8 0.15 1 393 36 20 G C2' C 72.2 0.15 1 394 36 20 G C3' C 70.7 0.15 1 395 36 20 G C4 C 149.1 0.1 1 396 36 20 G C4' C 80.3 0.15 1 397 36 20 G C5 C 116.6 0.1 1 398 36 20 G C5' C 63.6 0.15 1 399 36 20 G C6 C 159.2 0.1 1 400 36 20 G C8 C 134.4 0.1 1 401 36 20 G N1 N 148.43 0.1 1 402 36 20 G N9 N 167.48 0.1 1 403 36 20 G P P -3.33 0.05 1 404 37 21 C H1' H 5.58 0.01 1 405 37 21 C H2' H 4.41 0.01 1 406 37 21 C H3' H 4.51 0.01 1 407 37 21 C H4' H 4.47 0.01 1 408 37 21 C H5 H 5.25 0.01 1 409 37 21 C H5' H 4.59 0.01 2 410 37 21 C H5'' H 4.12 0.01 2 411 37 21 C H6 H 7.81 0.01 1 412 37 21 C H41 H 8.64 0.01 2 413 37 21 C H42 H 6.81 0.01 2 414 37 21 C HO2' H 6.84 0.01 1 415 37 21 C C1' C 91.4 0.15 1 416 37 21 C C2 C 156.2 0.1 1 417 37 21 C C2' C 72.8 0.15 1 418 37 21 C C3' C 69.3 0.15 1 419 37 21 C C4 C 165.7 0.1 1 420 37 21 C C4' C 79.2 0.15 1 421 37 21 C C5 C 94.1 0.1 1 422 37 21 C C5' C 61.6 0.15 1 423 37 21 C C6 C 138.8 0.1 1 424 37 21 C N1 N 152.16 0.1 1 425 37 21 C N4 N 99.04 0.1 1 426 37 21 C P P -4.58 0.05 1 427 38 22 U H1' H 5.62 0.01 1 428 38 22 U H2' H 4.67 0.01 1 429 38 22 U H3 H 14.04 0.01 1 430 38 22 U H3' H 4.52 0.01 1 431 38 22 U H4' H 4.46 0.01 1 432 38 22 U H5 H 5.43 0.01 1 433 38 22 U H5' H 4.57 0.01 2 434 38 22 U H5'' H 4.12 0.01 2 435 38 22 U H6 H 7.9 0.01 1 436 38 22 U HO2' H 6.81 0.01 1 437 38 22 U C1' C 91 0.15 1 438 38 22 U C2 C 150.3 0.1 1 439 38 22 U C2' C 72.8 0.15 1 440 38 22 U C3' C 69.7 0.15 1 441 38 22 U C4 C 166.6 0.1 1 442 38 22 U C4' C 79.3 0.15 1 443 38 22 U C5 C 100.6 0.1 1 444 38 22 U C5' C 61.8 0.15 1 445 38 22 U C6 C 139.3 0.1 1 446 38 22 U N1 N 147.88 0.1 1 447 38 22 U N3 N 162.313 0.1 1 448 38 22 U P P -4.06 0.05 1 449 39 23 C H1' H 5.49 0.01 1 450 39 23 C H2' H 4.46 0.01 1 451 39 23 C H3' H 4.27 0.01 1 452 39 23 C H4' H 4.5 0.01 1 453 39 23 C H5 H 5.65 0.01 1 454 39 23 C H5' H 4.13 0.01 2 455 39 23 C H6 H 7.71 0.01 1 456 39 23 C H41 H 8.39 0.01 2 457 39 23 C H42 H 6.99 0.01 2 458 39 23 C HO2' H 6.91 0.01 1 459 39 23 C C1' C 91.9 0.15 1 460 39 23 C C2 C 156.1 0.1 1 461 39 23 C C2' C 72.8 0.15 1 462 39 23 C C3' C 70.2 0.15 1 463 39 23 C C4 C 165.8 0.1 1 464 39 23 C C4' C 79.6 0.15 1 465 39 23 C C5 C 95.3 0.1 1 466 39 23 C C5' C 63.3 0.15 1 467 39 23 C C6 C 138.5 0.1 1 468 39 23 C N1 N 151.78 0.1 1 469 39 23 C N4 N 97.48 0.1 1 470 39 23 C P P -3.84 0.05 1 471 40 24 U H1' H 5.53 0.01 1 472 40 24 U H2' H 4.36 0.01 1 473 40 24 U H3' H 4.53 0.01 1 474 40 24 U H4' H 4.4 0.01 1 475 40 24 U H5 H 5.56 0.01 1 476 40 24 U H5' H 4.54 0.01 2 477 40 24 U H5'' H 4.11 0.01 2 478 40 24 U H6 H 7.92 0.01 1 479 40 24 U HO2' H 6.94 0.01 1 480 40 24 U C1' C 91.2 0.15 1 481 40 24 U C2 C 150 0.1 1 482 40 24 U C2' C 72.5 0.15 1 483 40 24 U C3' C 69.5 0.15 1 484 40 24 U C4 C 166 0.1 1 485 40 24 U C4' C 79.7 0.15 1 486 40 24 U C5 C 101.0 0.1 1 487 40 24 U C5' C 61.6 0.15 1 488 40 24 U C6 C 139.1 0.1 1 489 40 24 U N1 N 147.94 0.1 1 490 40 24 U P P -4.43 0.05 1 491 41 25 C H1' H 5.5 0.01 1 492 41 25 C H2' H 4.28 0.01 1 493 41 25 C H3' H 4.5 0.01 1 494 41 25 C H4' H 4.41 0.01 1 495 41 25 C H5 H 5.77 0.01 1 496 41 25 C H5' H 4.52 0.01 2 497 41 25 C H5'' H 4.1 0.01 2 498 41 25 C H6 H 7.95 0.01 1 499 41 25 C H41 H 8.3 0.01 2 500 41 25 C H42 H 7.01 0.01 2 501 41 25 C HO2' H 6.75 0.01 1 502 41 25 C C1' C 91.3 0.15 1 503 41 25 C C2 C 156.1 0.1 1 504 41 25 C C2' C 72.7 0.15 1 505 41 25 C C3' C 69.5 0.15 1 506 41 25 C C4 C 165.8 0.1 1 507 41 25 C C4' C 79.3 0.15 1 508 41 25 C C5 C 95.0 0.1 1 509 41 25 C C5' C 61.8 0.15 1 510 41 25 C C6 C 139.2 0.1 1 511 41 25 C N1 N 152.24 0.1 1 512 41 25 C N4 N 98.08 0.1 1 513 41 25 C P P -4.23 0.05 1 514 42 26 U H1' H 5.5 0.01 1 515 42 26 U H2' H 4.6 0.01 1 516 42 26 U H3 H 13.38 0.01 1 517 42 26 U H3' H 4.63 0.01 1 518 42 26 U H4' H 4.43 0.01 1 519 42 26 U H5 H 5.41 0.01 1 520 42 26 U H5' H 4.57 0.01 2 521 42 26 U H5'' H 4.11 0.01 2 522 42 26 U H6 H 7.88 0.01 1 523 42 26 U HO2' H 6.82 0.01 1 524 42 26 U C1' C 90.9 0.15 1 525 42 26 U C2 C 149.9 0.1 1 526 42 26 U C2' C 72.6 0.15 1 527 42 26 U C3' C 69.6 0.15 1 528 42 26 U C4 C 166.7 0.1 1 529 42 26 U C4' C 79.3 0.15 1 530 42 26 U C5 C 100.9 0.1 1 531 42 26 U C5' C 61.8 0.15 1 532 42 26 U C6 C 139.1 0.1 1 533 42 26 U N1 N 147.27 0.1 1 534 42 26 U N3 N 162.05 0.1 1 535 42 26 U P P -4.23 0.05 1 536 43 27 G H1 H 12.01 0.01 1 537 43 27 G H1' H 5.79 0.01 1 538 43 27 G H2' H 4.61 0.01 1 539 43 27 G H3' H 4.63 0.01 1 540 43 27 G H4' H 4.52 0.01 1 541 43 27 G H5' H 4.51 0.01 2 542 43 27 G H5'' H 4.16 0.01 2 543 43 27 G H8 H 7.71 0.01 1 544 43 27 G HO2' H 6.79 0.01 1 545 43 27 G C1' C 89.8 0.15 1 546 43 27 G C2' C 72.9 0.15 1 547 43 27 G C3' C 70.4 0.15 1 548 43 27 G C4 C 148.9 0.1 1 549 43 27 G C4' C 79.3 0.15 1 550 43 27 G C5 C 116.1 0.1 1 551 43 27 G C5' C 63 0.15 1 552 43 27 G C6 C 158.6 0.1 1 553 43 27 G C8 C 133.7 0.1 1 554 43 27 G N1 N 146.66 0.1 1 555 43 27 G N9 N 167.78 0.1 1 556 43 27 G P P -3.69 0.05 1 557 44 28 G H1 H 13.26 0.01 1 558 44 28 G H1' H 5.7 0.01 1 559 44 28 G H2' H 4.49 0.01 1 560 44 28 G H3' H 4.49 0.01 1 561 44 28 G H4' H 4.48 0.01 1 562 44 28 G H5' H 4.52 0.01 2 563 44 28 G H5'' H 4.09 0.01 2 564 44 28 G H8 H 7.33 0.01 1 565 44 28 G HO2' H 6.89 0.01 1 566 44 28 G C1' C 90.3 0.15 1 567 44 28 G C2' C 72.5 0.15 1 568 44 28 G C3' C 70 0.15 1 569 44 28 G C4 C 149 0.1 1 570 44 28 G C4' C 79.4 0.15 1 571 44 28 G C5 C 116.4 0.1 1 572 44 28 G C5' C 62.6 0.15 1 573 44 28 G C6 C 158.8 0.1 1 574 44 28 G C8 C 133.4 0.1 1 575 44 28 G N1 N 148.79 0.1 1 576 44 28 G N9 N 167.41 0.1 1 577 44 28 G P P -3.89 0.05 1 578 45 29 C H1' H 5.53 0.01 1 579 45 29 C H2' H 4.3 0.01 1 580 45 29 C H3' H 4.45 0.01 1 581 45 29 C H4' H 4.41 0.01 1 582 45 29 C H5 H 5.18 0.01 1 583 45 29 C H5' H 4.54 0.01 2 584 45 29 C H5'' H 4.05 0.01 2 585 45 29 C H6 H 7.65 0.01 1 586 45 29 C H41 H 8.6 0.01 2 587 45 29 C H42 H 6.88 0.01 2 588 45 29 C HO2' H 6.84 0.01 1 589 45 29 C C1' C 91.5 0.15 1 590 45 29 C C2 C 156.3 0.1 1 591 45 29 C C2' C 72.9 0.15 1 592 45 29 C C3' C 69.3 0.15 1 593 45 29 C C4 C 165.7 0.1 1 594 45 29 C C4' C 79.3 0.15 1 595 45 29 C C5 C 94.3 0.1 1 596 45 29 C C5' C 61.6 0.15 1 597 45 29 C C6 C 139.3 0.1 1 598 45 29 C N1 N 151.84 0.1 1 599 45 29 C N4 N 99.24 0.1 1 600 45 29 C P P -4.39 0.05 1 601 46 30 C H1' H 5.8 0.01 1 602 46 30 C H2' H 4.03 0.01 1 603 46 30 C H3' H 4.19 0.01 1 604 46 30 C H4' H 4.18 0.01 1 605 46 30 C H5 H 5.53 0.01 1 606 46 30 C H5' H 4.49 0.01 2 607 46 30 C H5'' H 4.04 0.01 2 608 46 30 C H6 H 7.7 0.01 1 609 46 30 C C1' C 90.4 0.15 1 610 46 30 C C2 C 157.3 0.1 1 611 46 30 C C2' C 74.9 0.15 1 612 46 30 C C3' C 67.1 0.15 1 613 46 30 C C4 C 166.2 0.1 1 614 46 30 C C4' C 80.8 0.15 1 615 46 30 C C5' C 62.4 0.15 1 616 46 30 C C6 C 139.0 0.1 1 617 46 30 C N1 N 153.09 0.1 1 618 46 30 C P P -4.05 0.05 1 stop_ save_