data_6756 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of domain 6 from the ai5(gamma) group II intron ; _BMRB_accession_number 6756 _BMRB_flat_file_name bmr6756.str _Entry_type original _Submission_date 2005-07-29 _Accession_date 2005-07-29 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; NMR solution structure of a in vitro transcribed 27mer hairpin domain 6 with a single nucleotide bulge at the branch point. The internal loop of the wildtype sequence (A859 - U864 and G871 - A876) was removed in favour of better resolution of the spectra. The removal of the loop did not change the NOE pattern around the branch point. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Erat Michele C . 2 Sigel Roland K.O. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 235 "13C chemical shifts" 143 "15N chemical shifts" 11 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-03-29 original author . stop_ _Original_release_date 2007-03-29 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure of Domain 6 from a Self-Splicing Group II Intron Ribozyme: A Mg(2+) Binding Site is Located Close to the Stacked Branch Adenosine ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17200997 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Erat Michele C. . 2 Zerbe Oliver . . 3 Fox Thomas . . 4 Sigel Roland K.O. . stop_ _Journal_abbreviation Chembiochem. _Journal_volume 8 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 306 _Page_last 314 _Year 2007 _Details . loop_ _Keyword 'branch-point A' 'domain 6' 'magnesium binding sites' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name D6short _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label D6short $D6short 'MAGNESIUM (II) ION' $MG stop_ _System_molecular_weight 8787 _System_physical_state native _System_oligomer_state 'single stranded RNA' _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function 'group II intron branch point domain' stop_ _Database_query_date . _Details 'domain 6 of the group II intron ai5(gamma) from s.cerevisiae; internal loop removed' save_ ######################## # Monomeric polymers # ######################## save_D6short _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common 'Domain 6' _Molecular_mass 8787 _Mol_thiol_state 'not present' _Details ; A-form helix closed by a GUAA tetraloop with a single bulged adenosine, stacked within the helix ; ############################## # Polymer residue sequence # ############################## _Residue_count 27 _Mol_residue_sequence ; GGAGCGGGGGUGUAAACCUA UCGCUCC ; loop_ _Residue_seq_code _Residue_label 1 G 2 G 3 A 4 G 5 C 6 G 7 G 8 G 9 G 10 G 11 U 12 G 13 U 14 A 15 A 16 A 17 C 18 C 19 U 20 A 21 U 22 C 23 G 24 C 25 U 26 C 27 C stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_MG _Saveframe_category ligand _Mol_type non-polymer _Name_common "MG (MAGNESIUM ION)" _BMRB_code . _PDB_code MG _Molecular_mass 24.305 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 14 12:24:59 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons MG MG MG . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Organelle _Gene_mnemonic $D6short 'Saccharomyces cerevisiae' 4932 Eukaryota Fungi Saccharomyces cerevisiae mitochondria cox1 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 $D6short 'enzymatic semisynthesis' . . . . . 'in vitro transcription' 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $D6short 0.6 mM 0.4 0.8 . D2O 99.999 % . . . KCL 100 mM . . . EDTA 10 uM . . . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $D6short 0.6 mM 0.4 0.8 . D2O 10 % . . . H2O 90 % . . . KCL 100 mM . . . EDTA 10 uM . . . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $D6short 0.6 mM 0.4 0.8 '[U-13C; U-15N]' D2O 99.999 % . . . KCL 100 mM . . . EDTA 10 uM . . . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 700 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H1H_Noesy_in_D2O_and_H2O_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H1H Noesy in D2O and H2O' _Sample_label . save_ save_2D_1H1H_Tocsy_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H1H Tocsy' _Sample_label . save_ save_13C1H_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '13C1H HSQC' _Sample_label . save_ save_15N1H_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '15N1H HSQC' _Sample_label . save_ save_HCCH-Tocsy_5 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-Tocsy _Sample_label . save_ save_HCCH-Cosy_6 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-Cosy _Sample_label . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 1.1 0 M pH 6.8 0.1 pH temperature 303 0.0 K stop_ save_ save_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 1.1 0 M pH 6.8 0.1 pH temperature 275 0.0 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label NOESY TOCSY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name D6short _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 H8 H 8.158 0.005 1 2 1 1 G H1 H 12.82 0.005 1 3 1 1 G H1' H 5.858 0.005 1 4 1 1 G H2' H 4.957 0.005 1 5 1 1 G H3' H 4.59 0.005 1 6 1 1 G H4' H 4.72 0.005 1 7 1 1 G H5' H 4.47 0.005 1 8 1 1 G H5'' H 4.302 0.005 1 9 1 1 G H22 H 6.384 0.005 1 10 1 1 G C8 C 136.7 0.05 1 11 1 1 G C1' C 90.9 0.05 1 12 1 1 G C2' C 78.0 0.05 1 13 1 1 G C3' C 70.41 0.05 1 14 1 1 G C4' C 84 0.05 1 15 1 1 G C5' C 71.7 0.05 1 16 1 1 G N1 N 147.2 0.05 1 17 2 2 G H8 H 7.55 0.005 1 18 2 2 G H1 H 12.53 0.005 1 19 2 2 G H1' H 5.929 0.005 1 20 2 2 G H2' H 4.703 0.005 1 21 2 2 G H3' H 4.642 0.005 1 22 2 2 G H4' H 4.59 0.005 1 23 2 2 G H5' H 4.53 0.005 1 24 2 2 G H5'' H 4.277 0.005 1 25 2 2 G C8 C 134.7 0.05 1 26 2 2 G C1' C 91.8 0.05 1 27 2 2 G C2' C 85.1 0.05 1 28 2 2 G C3' C 77.84 0.05 1 29 2 2 G C4' C 84.2 0.05 1 30 2 2 G C5' C 75.9 0.05 1 31 2 2 G N1 N 146.3 0.05 1 32 3 3 A H8 H 7.778 0.005 1 33 3 3 A H2 H 7.498 0.005 1 34 3 3 A H1' H 6.012 0.005 1 35 3 3 A H2' H 4.729 0.005 1 36 3 3 A H3' H 4.675 0.005 1 37 3 3 A H4' H 4.62 0.005 1 38 3 3 A H5' H 4.19 0.005 1 39 3 3 A H5'' H 4.185 0.005 1 40 3 3 A H61 H 8.002 0.005 1 41 3 3 A H62 H 7.064 0.005 1 42 3 3 A C8 C 137 0.05 1 43 3 3 A C2 C 151.2 0.05 1 44 3 3 A C1' C 91.9 0.05 1 45 3 3 A C2' C 78.6 0.05 1 46 3 3 A C3' C 78.47 0.05 1 47 3 3 A C5' C 73.6 0.05 1 48 4 4 G H8 H 7.154 0.005 1 49 4 4 G H1 H 13.46 0.005 1 50 4 4 G H1' H 5.643 0.005 1 51 4 4 G H2' H 4.485 0.005 1 52 4 4 G H3' H 4.409 0.005 1 53 4 4 G H5'' H 4.066 0.005 1 54 4 4 G H21 H 8.571 0.005 1 55 4 4 G H22 H 6.297 0.005 1 56 4 4 G C8 C 133.5 0.05 1 57 4 4 G C1' C 91.4 0.05 1 58 4 4 G N1 N 80.52 0.05 1 59 5 5 C H6 H 7.532 0.005 1 60 5 5 C H5 H 5.174 0.005 1 61 5 5 C H1' H 5.559 0.005 1 62 5 5 C H2' H 4.611 0.005 1 63 5 5 C H3' H 4.428 0.005 1 64 5 5 C H4' H 4.45 0.005 1 65 5 5 C H5' H 4.14 0.005 1 66 5 5 C H5'' H 4.091 0.005 1 67 5 5 C H41 H 8.479 0.005 1 68 5 5 C H42 H 6.734 0.005 1 69 5 5 C C6 C 138.2 0.05 1 70 5 5 C C5 C 96.81 0.05 1 71 5 5 C C1' C 92.4 0.05 1 72 5 5 C C2' C 78.5 0.05 1 73 5 5 C C3' C 78.43 0.05 1 74 5 5 C C4' C 83.7 0.05 1 75 5 5 C C5' C 70.3 0.05 1 76 6 6 G H8 H 7.531 0.005 1 77 6 6 G H1 H 12.47 0.005 1 78 6 6 G H1' H 5.802 0.005 1 79 6 6 G H2' H 4.636 0.005 1 80 6 6 G H3' H 4.525 0.005 1 81 6 6 G H4' H 4.48 0.005 1 82 6 6 G H5' H 4.48 0.005 1 83 6 6 G H5'' H 4.098 0.005 1 84 6 6 G H21 H 8.03 0.005 1 85 6 6 G C8 C 134 0.05 1 86 6 6 G C1' C 90.7 0.05 1 87 6 6 G C2' C 78.4 0.05 1 88 6 6 G C3' C 76.5 0.05 1 89 6 6 G C4' C 83.7 0.05 1 90 6 6 G C5' C 70.7 0.05 1 91 6 6 G N1 N 146.5 0.05 1 92 7 7 G H8 H 7.353 0.005 1 93 7 7 G H1' H 5.882 0.005 1 94 7 7 G H2' H 4.533 0.005 1 95 7 7 G H3' H 4.59 0.005 1 96 7 7 G H5' H 4.52 0.005 1 97 7 7 G H5'' H 4.136 0.005 1 98 7 7 G C8 C 134.8 0.05 1 99 7 7 G C1' C 91.8 0.05 1 100 7 7 G C2' C 78.7 0.05 1 101 7 7 G C3' C 77.27 0.05 1 102 7 7 G C4' C 84.0 0.05 1 103 7 7 G C5' C 70.7 0.05 1 104 8 8 G H8 H 7.466 0.005 1 105 8 8 G H1 H 10.45 0.005 1 106 8 8 G H1' H 5.771 0.005 1 107 8 8 G H2' H 4.731 0.005 1 108 8 8 G H3' H 4.517 0.005 1 109 8 8 G H5' H 4.50 0.005 1 110 8 8 G H5'' H 4.143 0.005 1 111 8 8 G H21 H 6.552 0.005 1 112 8 8 G C8 C 135 0.05 1 113 8 8 G C1' C 91.8 0.05 1 114 8 8 G C5' C 71.2 0.05 1 115 8 8 G N1 N 142.3 0.05 1 116 9 9 G H8 H 7.238 0.005 1 117 9 9 G H1 H 12.99 0.005 1 118 9 9 G H1' H 5.679 0.005 1 119 9 9 G H2' H 4.58 0.005 1 120 9 9 G H3' H 4.56 0.005 1 121 9 9 G H4' H 4.50 0.005 1 122 9 9 G H5' H 4.52 0.005 1 123 9 9 G H5'' H 4.12 0.005 1 124 9 9 G H21 H 8.547 0.005 1 125 9 9 G H22 H 6.374 0.005 1 126 9 9 G C8 C 133.8 0.05 1 127 9 9 G C1' C 91.1 0.05 1 128 9 9 G C2' C 77.0 0.05 1 129 9 9 G C3' C 79 0.05 1 130 9 9 G C4' C 83.9 0.05 1 131 9 9 G C5' C 70.3 0.05 1 132 9 9 G N1 N 146.9 0.05 1 133 10 10 G H8 H 7.143 0.005 1 134 10 10 G H1 H 13.33 0.005 1 135 10 10 G H1' H 5.786 0.005 1 136 10 10 G H2' H 4.466 0.005 1 137 10 10 G H3' H 4.502 0.005 1 138 10 10 G H4' H 4.52 0.005 1 139 10 10 G H5' H 4.42 0.005 1 140 10 10 G H5'' H 4.071 0.005 1 141 10 10 G H21 H 8.656 0.005 1 142 10 10 G H22 H 6.335 0.005 1 143 10 10 G C8 C 133.8 0.05 1 144 10 10 G C1' C 92.1 0.05 1 145 10 10 G N1 N 80.51 0.05 1 146 11 11 U H6 H 7.412 0.005 1 147 11 11 U H5 H 5.011 0.005 1 148 11 11 U H3 H 14.19 0.005 1 149 11 11 U H1' H 5.583 0.005 1 150 11 11 U H2' H 4.381 0.005 1 151 11 11 U H3' H 4.45 0.005 1 152 11 11 U H4' H 4.54 0.005 1 153 11 11 U H5' H 4.51 0.005 1 154 11 11 U H5'' H 4.096 0.005 1 155 11 11 U C6 C 138.8 0.05 1 156 11 11 U C5 C 102.6 0.05 1 157 11 11 U C1' C 92.7 0.05 1 158 11 11 U C5' C 70.8 0.05 1 159 11 11 U N3 N 162 0.05 1 160 12 12 G H8 H 7.863 0.005 1 161 12 12 G H1 H 10.88 0.005 1 162 12 12 G H1' H 5.637 0.005 1 163 12 12 G H2' H 4.652 0.005 1 164 12 12 G H3' H 4.709 0.005 1 165 12 12 G H4' H 4.37 0.005 1 166 12 12 G H5' H 4.39 0.005 1 167 12 12 G H5'' H 4.124 0.005 1 168 12 12 G C8 C 135.2 0.05 1 169 12 12 G C1' C 90.0 0.05 1 170 12 12 G C2' C 78.7 0.05 1 171 12 12 G C3' C 78.97 0.05 1 172 12 12 G C4' C 85.6 0.05 1 173 12 12 G C5' C 74.7 0.05 1 174 13 13 U H6 H 7.801 0.005 1 175 13 13 U H5 H 5.69 0.005 1 176 13 13 U H1' H 5.657 0.005 1 177 13 13 U H2' H 4.325 0.005 1 178 13 13 U H3' H 4.369 0.005 1 179 13 13 U H4' H 4.11 0.005 1 180 13 13 U H5' H 4.05 0.005 1 181 13 13 U H5'' H 3.952 0.005 1 182 13 13 U C1' C 91.1 0.05 1 183 13 13 U C2' C 78.3 0.05 1 184 13 13 U C3' C 79.04 0.05 1 185 13 13 U C4' C 85.4 0.05 1 186 13 13 U C5' C 70.6 0.05 1 187 14 14 A H8 H 7.966 0.005 1 188 14 14 A H2 H 7.944 0.005 1 189 14 14 A H1' H 5.631 0.005 1 190 14 14 A H2' H 4.378 0.005 1 191 14 14 A H3' H 4.591 0.005 1 192 14 14 A H4' H 4.05 0.005 1 193 14 14 A H5' H 4.19 0.005 1 194 14 14 A H5'' H 3.849 0.005 1 195 14 14 A C8 C 138.7 0.05 1 196 14 14 A C2 C 152.7 0.05 1 197 14 14 A C1' C 89.8 0.05 1 198 14 14 A C2' C 79.0 0.05 1 199 14 14 A C3' C 78.47 0.05 1 200 14 14 A C4' C 80.2 0.05 1 201 14 14 A C5' C 71.0 0.05 1 202 15 15 A H8 H 8.242 0.005 1 203 15 15 A H2 H 7.973 0.005 1 204 15 15 A H1' H 6.102 0.005 1 205 15 15 A H2' H 4.816 0.005 1 206 15 15 A H3' H 5.352 0.005 1 207 15 15 A H4' H 4.56 0.005 1 208 15 15 A H5' H 4.48 0.005 1 209 15 15 A H5'' H 4.408 0.005 1 210 15 15 A C8 C 140.1 0.05 1 211 15 15 A C2 C 152.7 0.05 1 212 15 15 A C1' C 91.1 0.05 1 213 15 15 A C2' C 79.2 0.05 1 214 15 15 A C5' C 72.1 0.05 1 215 16 16 A H8 H 8.192 0.005 1 216 16 16 A H2 H 7.933 0.005 1 217 16 16 A H1' H 4.558 0.005 1 218 16 16 A H2' H 4.404 0.005 1 219 16 16 A H3' H 4.428 0.005 1 220 16 16 A H4' H 4.50 0.005 1 221 16 16 A H5' H 4.35 0.005 1 222 16 16 A H5'' H 4.314 0.005 1 223 16 16 A H61 H 7.946 0.005 1 224 16 16 A H62 H 6.899 0.005 1 225 16 16 A C8 C 138.4 0.05 1 226 16 16 A C2 C 151.8 0.05 1 227 16 16 A C1' C 91.4 0.05 1 228 16 16 A C2' C 78.0 0.05 1 229 16 16 A C3' C 78.1 0.05 1 230 16 16 A C4' C 83.5 0.05 1 231 16 16 A C5' C 78.2 0.05 1 232 17 17 C H6 H 7.415 0.005 1 233 17 17 C H5 H 5.222 0.005 1 234 17 17 C H1' H 5.429 0.005 1 235 17 17 C H2' H 4.342 0.005 1 236 17 17 C H3' H 4.304 0.005 1 237 17 17 C H4' H 4.42 0.005 1 238 17 17 C H5' H 4.31 0.005 1 239 17 17 C H5'' H 4.035 0.005 1 240 17 17 C H41 H 8.581 0.005 1 241 17 17 C H42 H 7.043 0.005 1 242 17 17 C C6 C 138.1 0.05 1 243 17 17 C C5 C 96.7 0.05 1 244 17 17 C C1' C 92.7 0.05 1 245 17 17 C C2' C 78.2 0.05 1 246 17 17 C C3' C 77.9 0.05 1 247 17 17 C C4' C 83.6 0.05 1 248 17 17 C C5' C 70.1 0.05 1 249 18 18 C H6 H 7.693 0.005 1 250 18 18 C H5 H 5.468 0.005 1 251 18 18 C H1' H 5.512 0.005 1 252 18 18 C H2' H 4.529 0.005 1 253 18 18 C H3' H 4.419 0.005 1 254 18 18 C H4' H 4.38 0.005 1 255 18 18 C H5' H 4.36 0.005 1 256 18 18 C H5'' H 4.075 0.005 1 257 18 18 C H41 H 8.357 0.005 1 258 18 18 C H42 H 6.959 0.005 1 259 18 18 C C6 C 139 0.05 1 260 18 18 C C5 C 96.96 0.05 1 261 18 18 C C1' C 93.0 0.05 1 262 18 18 C C2' C 78.3 0.05 1 263 18 18 C C3' C 75.72 0.05 1 264 18 18 C C4' C 83.4 0.05 1 265 18 18 C C5' C 70.5 0.05 1 266 19 19 U H6 H 7.798 0.005 1 267 19 19 U H5 H 5.697 0.005 1 268 19 19 U H3 H 11.91 0.005 1 269 19 19 U H1' H 5.661 0.005 1 270 19 19 U H2' H 4.146 0.005 1 271 19 19 U H3' H 4.596 0.005 1 272 19 19 U H4' H 4.11 0.005 1 273 19 19 U H5' H 4.07 0.005 1 274 19 19 U H5'' H 3.954 0.005 1 275 19 19 U C6 C 141.4 0.05 1 276 19 19 U C5 C 103.9 0.05 1 277 19 19 U C1' C 90.3 0.05 1 278 19 19 U C5' C 71.6 0.05 1 279 19 19 U N3 N 157.1 0.05 1 280 20 20 A H8 H 8.3 0.005 1 281 20 20 A H2 H 7.703 0.005 1 282 20 20 A H1' H 5.99 0.005 1 283 20 20 A H2' H 4.67 0.005 1 284 20 20 A H3' H 4.698 0.005 1 285 20 20 A H4' H 4.53 0.005 1 286 20 20 A H5' H 4.44 0.005 1 287 20 20 A H5'' H 4.178 0.005 1 288 20 20 A C8 C 139.2 0.05 1 289 20 20 A C2 C 152.7 0.05 1 290 20 20 A C1' C 90.5 0.05 1 291 20 20 A C2' C 89.1 0.05 1 292 20 20 A C3' C 90.06 0.05 1 293 20 20 A C4' C 85.4 0.05 1 294 20 20 A C5' C 71.0 0.05 1 295 21 21 U H6 H 7.744 0.005 1 296 21 21 U H5 H 5.684 0.005 1 297 21 21 U H3 H 11 0.005 1 298 21 21 U H1' H 5.616 0.005 1 299 21 21 U H2' H 4.334 0.005 1 300 21 21 U H3' H 4.477 0.005 1 301 21 21 U H5' H 4.65 0.005 1 302 21 21 U H5'' H 4.183 0.005 1 303 21 21 U C6 C 140.5 0.05 1 304 21 21 U C5 C 103.4 0.05 1 305 21 21 U C1' C 93.0 0.05 1 306 21 21 U C2' C 79.0 0.05 1 307 21 21 U C3' C 75.76 0.05 1 308 21 21 U C5' C 71.5 0.05 1 309 22 22 C H6 H 7.876 0.005 1 310 22 22 C H5 H 5.709 0.005 1 311 22 22 C H1' H 5.684 0.005 1 312 22 22 C H2' H 4.665 0.005 1 313 22 22 C H3' H 4.599 0.005 1 314 22 22 C H4' H 4.52 0.005 1 315 22 22 C H5'' H 4.239 0.005 1 316 22 22 C H41 H 8.419 0.005 1 317 22 22 C H42 H 6.87 0.005 1 318 22 22 C C6 C 140 0.05 1 319 22 22 C C5 C 97.47 0.05 1 320 22 22 C C1' C 91.9 0.05 1 321 23 23 G H8 H 7.723 0.005 1 322 23 23 G H1 H 12.93 0.005 1 323 23 23 G H1' H 5.77 0.005 1 324 23 23 G H2' H 4.617 0.005 1 325 23 23 G H3' H 4.558 0.005 1 326 23 23 G H4' H 4.14 0.005 1 327 23 23 G H5' H 4.23 0.005 1 328 23 23 G H5'' H 4.024 0.005 1 329 23 23 G H22 H 6.143 0.005 1 330 23 23 G C8 C 134.4 0.05 1 331 23 23 G C1' C 91.6 0.05 1 332 23 23 G C2' C 77.9 0.05 1 333 23 23 G C3' C 76.85 0.05 1 334 23 23 G C4' C 83.9 0.05 1 335 23 23 G C5' C 71.6 0.05 1 336 23 23 G N1 N 146.8 0.05 1 337 24 24 C H6 H 7.779 0.005 1 338 24 24 C H5 H 5.265 0.005 1 339 24 24 C H1' H 5.573 0.005 1 340 24 24 C H2' H 4.422 0.005 1 341 24 24 C H3' H 4.49 0.005 1 342 24 24 C H41 H 8.68 0.005 1 343 24 24 C H42 H 6.968 0.005 1 344 24 24 C C6 C 139.2 0.05 1 345 24 24 C C5 C 96.19 0.05 1 346 24 24 C C1' C 92.7 0.05 1 347 25 25 U H6 H 7.967 0.005 1 348 25 25 U H5 H 5.443 0.005 1 349 25 25 U H3 H 14.24 0.005 1 350 25 25 U H1' H 5.591 0.005 1 351 25 25 U H2' H 4.549 0.005 1 352 25 25 U H3' H 4.518 0.005 1 353 25 25 U H4' H 4.59 0.005 1 354 25 25 U H5' H 4.54 0.005 1 355 25 25 U H5'' H 4.121 0.005 1 356 25 25 U C6 C 139.8 0.05 1 357 25 25 U C5 C 102.5 0.05 1 358 25 25 U C1' C 92.6 0.05 1 359 25 25 U C2' C 80.2 0.05 1 360 25 25 U C3' C 77.03 0.05 1 361 25 25 U C4' C 81.6 0.05 1 362 25 25 U C5' C 70.3 0.05 1 363 25 25 U N3 N 162.1 0.05 1 364 26 26 C H6 H 7.944 0.005 1 365 26 26 C H5 H 5.693 0.005 1 366 26 26 C H1' H 5.61 0.005 1 367 26 26 C H2' H 4.242 0.005 1 368 26 26 C H3' H 4.454 0.005 1 369 26 26 C H41 H 8.461 0.005 1 370 26 26 C H42 H 7.074 0.005 1 371 26 26 C C6 C 139.7 0.05 1 372 26 26 C C5 C 97.05 0.05 1 373 26 26 C C1' C 93.2 0.05 1 374 27 27 C H6 H 7.692 0.005 1 375 27 27 C H5 H 5.513 0.005 1 376 27 27 C H1' H 5.749 0.005 1 377 27 27 C H2' H 4.013 0.005 1 378 27 27 C H3' H 4.195 0.005 1 379 27 27 C H4' H 4.57 0.005 1 380 27 27 C H5' H 4.48 0.005 1 381 27 27 C H5'' H 4.077 0.005 1 382 27 27 C H41 H 8.472 0.005 1 383 27 27 C H42 H 7.103 0.005 1 384 27 27 C C6 C 139.7 0.05 1 385 27 27 C C5 C 97.31 0.05 1 386 27 27 C C1' C 89.0 0.05 1 387 27 27 C C2' C 78.4 0.05 1 388 27 27 C C3' C 73.79 0.05 1 389 27 27 C C4' C 84.0 0.05 1 stop_ save_