data_16609 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, 15N chemical shift sssignments of the artificial neomycin-sensing riboswitch in complex with ribostamycin ; _BMRB_accession_number 16609 _BMRB_flat_file_name bmr16609.str _Entry_type original _Submission_date 2009-11-16 _Accession_date 2009-11-16 _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 Duchardt-Ferner Elke R. . 2 Schmidtke Sina R. . 3 Weigand Julia E. . 4 Suess Beatrix . . 5 Woehnert Jens . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 248 "13C chemical shifts" 180 "15N chemical shifts" 53 "31P chemical shifts" 9 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-01-30 update author 'update assignments of 298K' 2010-09-02 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 16604 'artificial neomycin-sensing riboswitch in complex with tobramycin' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR resonance assignments of an engineered neomycin-sensing riboswitch RNA bound to ribostamycin and tobramycin' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20306311 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Schmidtke Sina R. . 2 Duchardt-Ferner Elke . . 3 Weigand Julia E. . 4 Suess Beatrix . . 5 Wohnert Jens . . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_volume 4 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 115 _Page_last 118 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'rna-ligand complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label RNA $Neo-Aptamer Aminoglycoside $RIO stop_ _System_molecular_weight 8540.4 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'inhibition of gene expression' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Neo-Aptamer _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common Neo-Aptamer _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'artifical riboswitch: able to regulate gene expression upon ligand binding' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 27 _Mol_residue_sequence ; GGCUGCUUGUCCUUUAAUGG UCCAGUC ; loop_ _Residue_seq_code _Residue_label 1 G 2 G 3 C 4 U 5 G 6 C 7 U 8 U 9 G 10 U 11 C 12 C 13 U 14 U 15 U 16 A 17 A 18 U 19 G 20 G 21 U 22 C 23 C 24 A 25 G 26 U 27 C stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_RIO _Saveframe_category ligand _Mol_type non-polymer _Name_common "RIO (RIBOSTAMYCIN)" _BMRB_code . _PDB_code RIO _Molecular_mass 454.473 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Dec 2 12:44:08 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons O1 O1 O . 0 . ? C1 C1 C . 0 . ? C2 C2 C . 0 . ? O2 O2 O . 0 . ? C3 C3 C . 0 . ? O3 O3 O . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? O4 O4 O . 0 . ? C6 C6 C . 0 . ? N1 N1 N . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? N2 N2 N . 0 . ? C9 C9 C . 0 . ? O5 O5 O . 0 . ? C10 C10 C . 0 . ? O6 O6 O . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? N3 N3 N . 0 . ? C13 C13 C . 0 . ? O7 O7 O . 0 . ? C14 C14 C . 0 . ? O8 O8 O . 0 . ? C15 C15 C . 0 . ? N4 N4 N . 0 . ? C16 C16 C . 0 . ? O9 O9 O . 0 . ? C17 C17 C . 0 . ? O10 O10 O . 0 . ? HO1 HO1 H . 0 . ? H1 H1 H . 0 . ? H1A H1A H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? HO4 HO4 H . 0 . ? H6 H6 H . 0 . ? HN1 HN1 H . 0 . ? HN1A HN1A H . 0 . ? H7 H7 H . 0 . ? H7A H7A H . 0 . ? H8 H8 H . 0 . ? HN2 HN2 H . 0 . ? HN2A HN2A H . 0 . ? H9 H9 H . 0 . ? H10 H10 H . 0 . ? H11 H11 H . 0 . ? H12 H12 H . 0 . ? H12A H12A H . 0 . ? HN3 HN3 H . 0 . ? HN3A HN3A H . 0 . ? H13 H13 H . 0 . ? HO7 HO7 H . 0 . ? H14 H14 H . 0 . ? HO8 HO8 H . 0 . ? H15 H15 H . 0 . ? HN4 HN4 H . 0 . ? HN4A HN4A H . 0 . ? H16 H16 H . 0 . ? HO9 HO9 H . 0 . ? H17 H17 H . 0 . ? HO10 HO10 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING O1 C1 ? ? SING C1 C2 ? ? SING C2 O2 ? ? SING C2 C17 ? ? SING O2 C3 ? ? SING C3 O3 ? ? SING C3 C16 ? ? SING O3 C4 ? ? SING C4 C5 ? ? SING C4 C9 ? ? SING C5 O4 ? ? SING C5 C6 ? ? SING C6 N1 ? ? SING C6 C7 ? ? SING C7 C8 ? ? SING C8 N2 ? ? SING C8 C9 ? ? SING C9 O5 ? ? SING O5 C10 ? ? SING C10 O6 ? ? SING C10 C15 ? ? SING O6 C11 ? ? SING C11 C12 ? ? SING C11 C13 ? ? SING C12 N3 ? ? SING C13 O7 ? ? SING C13 C14 ? ? SING C14 O8 ? ? SING C14 C15 ? ? SING C15 N4 ? ? SING C16 O9 ? ? SING C16 C17 ? ? SING C17 O10 ? ? SING O1 HO1 ? ? SING C1 H1 ? ? SING C1 H1A ? ? SING C2 H2 ? ? SING C3 H3 ? ? SING C4 H4 ? ? SING C5 H5 ? ? SING O4 HO4 ? ? SING C6 H6 ? ? SING N1 HN1 ? ? SING N1 HN1A ? ? SING C7 H7 ? ? SING C7 H7A ? ? SING C8 H8 ? ? SING N2 HN2 ? ? SING N2 HN2A ? ? SING C9 H9 ? ? SING C10 H10 ? ? SING C11 H11 ? ? SING C12 H12 ? ? SING C12 H12A ? ? SING N3 HN3 ? ? SING N3 HN3A ? ? SING C13 H13 ? ? SING O7 HO7 ? ? SING C14 H14 ? ? SING O8 HO8 ? ? SING C15 H15 ? ? SING N4 HN4 ? ? SING N4 HN4A ? ? SING C16 H16 ? ? SING O9 HO9 ? ? SING C17 H17 ? ? SING O10 HO10 ? ? 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 $Neo-Aptamer . . . . . . 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 $Neo-Aptamer 'in vitro transcription' . Saccharomyces cerevisiae . . 'gene regulation was controlled using a gfp-based screen in saccharomyces cerevisiae' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'pH 6.2' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Neo-Aptamer 1.0 mM 'natural abundance' $RIO 1.1 mM 'natural abundance' 'potassium cloride' 50 mM 'natural abundance' 'potassium phosphate' 25 mM 'natural abundance' H2O 90 % 'natural abundance' D20 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'pH 6.2' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Neo-Aptamer 1.3 mM [U-15N] $RIO 1.4 mM 'natural abundance' 'potassium cloride' 50 mM 'natural abundance' 'potassium phosphate' 25 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details 'pH 6.2' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Neo-Aptamer 1.4 mM '[U-13C; U-15N]' $RIO 1.5 mM 'natural abundance' 'potassium cloride' 50 mM 'natural abundance' 'potassium phosphate' 25 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details 'pH 6.2' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Neo-Aptamer 1.4 mM '[U-13C; U-15N]' $RIO 1.5 mM 'natural abundance' 'potassium cloride' 50 mM 'natural abundance' 'potassium phosphate' 25 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details 'pH 6.2' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Neo-Aptamer 1.2 mM '[U-13C; U-15N; U-2H]' $RIO 1.3 mM 'natural abundance' 'potassium cloride' 50 mM 'natural abundance' 'potassium phosphate' 25 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'cryogenic probehead' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details 'cryogenic probehead' save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'cryogenic probehead' save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details 'cryogenic probehead' save_ save_spectrometer_5 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 950 _Details 'cryogenic probehead' save_ ############################# # NMR applied experiments # ############################# save_1D_1H-HS11ECHO_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 1H-HS11ECHO' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-15N-HNN-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N-HNN-COSY' _Sample_label $sample_3 save_ save_2D_1H-13C-HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C-HNCO' _Sample_label $sample_3 save_ save_2D_1H-13C_H5(6)C5(6)C4N3H_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C H5(6)C5(6)C4N3H' _Sample_label $sample_3 save_ save_2D_1H-15N_HCN_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HCN' _Sample_label $sample_4 save_ save_3D_1H-15N_NOESY-HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY-HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_4 save_ save_3D_HCCH-COSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_4 save_ save_3D_HCCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_4 save_ save_3D_1H-13C_NOESY-HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY-HSQC' _Sample_label $sample_4 save_ save_3D_1H-13C_NOESY-HMQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY-HMQC' _Sample_label $sample_4 save_ save_2D_1H-31P_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-31P' _Sample_label $sample_4 save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.2 . pH pressure 1 . atm temperature 283 . K stop_ save_ save_condition_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.2 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference _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 TSP C 13 'methyl protons' ppm 0 internal indirect . . . 0.251449530 TSP H 1 'methyl protons' ppm 0 internal direct . . . 1.00000000 TSP N 15 'methyl protons' ppm 0 internal indirect . . . 0.10132911 TSP P 31 'methyl protons' ppm 0 internal 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_ _Software_label $TOPSPIN stop_ loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $chem_shift_reference _Mol_system_component_name RNA _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 G H1 H 12.763 0.020 1 2 1 1 G N1 N 147.998 0.400 1 3 2 2 G H1 H 11.523 0.020 1 4 2 2 G H21 H 6.089 0.020 2 5 2 2 G H22 H 6.089 0.020 2 6 2 2 G N1 N 145.381 0.400 1 7 2 2 G N2 N 72.956 0.400 1 8 3 3 C H41 H 8.051 0.020 2 9 3 3 C H42 H 6.837 0.020 2 10 3 3 C N4 N 98.738 0.400 1 11 4 4 U H3 H 13.744 0.020 1 12 4 4 U N3 N 161.678 0.400 1 13 5 5 G H1 H 12.274 0.020 1 14 5 5 G H21 H 6.996 0.020 2 15 5 5 G H22 H 5.053 0.020 2 16 5 5 G N1 N 147.055 0.400 1 17 6 6 C H41 H 7.193 0.020 2 18 6 6 C H42 H 7.193 0.020 2 19 6 6 C N4 N 95.055 0.400 1 20 9 9 G H1 H 13.559 0.020 1 21 9 9 G N1 N 148.417 0.400 1 22 10 10 U H3 H 11.326 0.020 1 23 10 10 U N3 N 158.776 0.400 1 24 11 11 C H41 H 7.515 0.020 2 25 11 11 C H42 H 7.049 0.020 2 26 11 11 C N4 N 104.167 0.400 1 27 12 12 C H41 H 7.861 0.020 2 28 12 12 C H42 H 6.237 0.020 2 29 12 12 C N4 N 97.029 0.400 1 30 13 13 U H3 H 11.716 0.020 1 31 13 13 U N3 N 157.568 0.400 1 32 14 14 U H3 H 10.766 0.020 1 33 14 14 U HO2' H 8.801 0.020 1 34 14 14 U N3 N 158.703 0.400 1 35 16 16 A H61 H 6.543 0.020 2 36 16 16 A H62 H 6.543 0.020 2 37 16 16 A HO2' H 7.749 0.020 1 38 16 16 A N6 N 80.740 0.400 1 39 18 18 U H3 H 9.851 0.020 1 40 18 18 U N3 N 154.363 0.400 1 41 19 19 G H1 H 12.894 0.020 1 42 19 19 G H21 H 8.839 0.020 2 43 19 19 G H22 H 6.404 0.020 2 44 19 19 G N1 N 147.959 0.400 1 45 19 19 G N2 N 77.007 0.400 1 46 20 20 G H1 H 12.820 0.020 1 47 20 20 G H21 H 7.927 0.020 2 48 20 20 G H22 H 5.707 0.020 2 49 20 20 G N1 N 149.521 0.400 1 50 20 20 G N2 N 74.279 0.400 1 51 21 21 U N3 N 155.312 0.400 1 52 22 22 C H41 H 8.274 0.020 2 53 22 22 C H42 H 7.823 0.020 2 54 22 22 C N4 N 104.247 0.400 1 55 23 23 C H41 H 8.217 0.020 2 56 23 23 C H42 H 7.280 0.020 2 57 23 23 C N4 N 102.228 0.400 1 58 24 24 A H61 H 7.632 0.020 2 59 24 24 A H62 H 6.231 0.020 2 60 25 25 G H1 H 13.556 0.020 1 61 25 25 G H21 H 8.131 0.020 2 62 25 25 G H22 H 6.037 0.020 2 63 25 25 G N1 N 148.451 0.400 1 64 25 25 G N2 N 74.320 0.400 1 65 26 26 U H3 H 12.048 0.020 1 66 26 26 U N3 N 159.005 0.400 1 67 27 27 C H41 H 8.453 0.020 2 68 27 27 C H42 H 6.845 0.020 2 69 27 27 C N4 N 98.846 0.400 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-13C HSQC' '3D HCCH-COSY' '3D HCCH-TOCSY' '3D 1H-13C NOESY-HSQC' '3D 1H-13C NOESY-HMQC' '2D 1H-31P' stop_ loop_ _Sample_label $sample_4 stop_ _Sample_conditions_label $condition_2 _Chem_shift_reference_set_label $chem_shift_reference _Mol_system_component_name RNA _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 5.895 0.02 . 2 1 1 G H2' H 4.897 0.02 . 3 1 1 G H3' H 4.700 0.02 . 4 1 1 G H4' H 4.61 0.02 . 5 1 1 G H5' H 4.347 0.02 . 6 1 1 G H5'' H 4.524 0.02 . 7 1 1 G H8 H 8.264 0.02 . 8 1 1 G C1' C 92.054 0.4 . 9 1 1 G C2' C 75.171 0.4 . 10 1 1 G C3' C 74.021 0.4 . 11 1 1 G C4' C 83.13 0.4 . 12 1 1 G C5' C 63.901 0.4 . 13 1 1 G C8 C 139.42 0.4 . 14 1 1 G N9 N 175 0 . 15 2 2 G H1' H 5.987 0.02 . 16 2 2 G H2' H 4.822 0.02 . 17 2 2 G H3' H 4.55 0.02 . 18 2 2 G H4' H 4.606 0.02 . 19 2 2 G H5' H 4.293 0.02 . 20 2 2 G H8 H 7.626 0.02 . 21 2 2 G C1' C 93.118 0.4 . 22 2 2 G C2' C 75.004 0.4 . 23 2 2 G C3' C 72.712 0.4 . 24 2 2 G C4' C 82.242 0.4 . 25 2 2 G C5' C 66.421 0.4 . 26 2 2 G C8 C 137.233 0.4 . 27 2 2 G N9 N 175.5 0 . 28 3 3 C H1' H 5.594 0.02 . 29 3 3 C H2' H 4.383 0.02 . 30 3 3 C H3' H 4.572 0.02 . 31 3 3 C H4' H 4.511 0.02 . 32 3 3 C H5 H 5.547 0.02 . 33 3 3 C H5' H 4.151 0.02 . 34 3 3 C H5'' H 4.611 0.02 . 35 3 3 C H6 H 7.824 0.02 . 36 3 3 C C1' C 94.027 0.4 . 37 3 3 C C2' C 75.39 0.4 . 38 3 3 C C3' C 71.894 0.4 . 39 3 3 C C4' C 81.811 0.4 . 40 3 3 C C5 C 97.306 0.4 . 41 3 3 C C5' C 65.671 0.4 . 42 3 3 C C6 C 140.901 0.4 . 43 3 3 C N1 N 168 0 . 44 4 4 U H1' H 5.557 0.02 . 45 4 4 U H2' H 4.269 0.02 . 46 4 4 U H3' H 4.683 0.02 . 47 4 4 U H4' H 4.455 0.02 . 48 4 4 U H5 H 5.553 0.02 . 49 4 4 U H5' H 4.171 0.02 . 50 4 4 U H5'' H 4.651 0.02 . 51 4 4 U H6 H 7.975 0.02 . 52 4 4 U C1' C 94.245 0.4 . 53 4 4 U C2' C 74.976 0.4 . 54 4 4 U C3' C 71.879 0.4 . 55 4 4 U C4' C 82.156 0.4 . 56 4 4 U C5 C 102.623 0.4 . 57 4 4 U C5' C 63.991 0.4 . 58 4 4 U C6 C 142.371 0.4 . 59 4 4 U N1 N 165.7 0 . 60 5 5 G H1' H 5.863 0.02 . 61 5 5 G H2' H 5.024 0.02 . 62 5 5 G H3' H 4.587 0.02 . 63 5 5 G H4' H 4.768 0.02 . 64 5 5 G H5' H 4.233 0.02 . 65 5 5 G H5'' H 4.610 0.02 . 66 5 5 G H8 H 8.19 0.02 . 67 5 5 G C1' C 88.656 0.4 . 68 5 5 G C2' C 78.288 0.4 . 69 5 5 G C3' C 77.536 0.4 . 70 5 5 G C4' C 87.105 0.4 . 71 5 5 G C5' C 67.681 0.4 . 72 5 5 G C8 C 138.591 0.4 . 73 5 5 G N9 N 174.5 0 . 74 6 6 C H1' H 5.834 0.02 . 75 6 6 C H2' H 4.307 0.02 . 76 6 6 C H3' H 4.823 0.02 . 77 6 6 C H4' H 4.68 0.02 . 78 6 6 C H5 H 6.043 0.02 . 79 6 6 C H5' H 4.287 0.02 . 80 6 6 C H5'' H 4.737 0.02 . 81 6 6 C H6 H 7.712 0.02 . 82 6 6 C C1' C 89.636 0.4 . 83 6 6 C C2' C 76.642 0.4 . 84 6 6 C C3' C 77.433 0.4 . 85 6 6 C C4' C 85.18 0.4 . 86 6 6 C C5 C 99.157 0.4 . 87 6 6 C C5' C 68.6151 0.4 . 88 6 6 C C6 C 142.503 0.4 . 89 6 6 C N1 N 167 0 . 90 6 6 C P P -0.356 0 . 91 7 7 U H1' H 6.15 0.02 . 92 7 7 U H2' H 4.476 0.02 . 93 7 7 U H3' H 4.733 0.02 . 94 7 7 U H4' H 4.656 0.02 . 95 7 7 U H5 H 6.045 0.02 . 96 7 7 U H5' H 4.256 0.02 . 97 7 7 U H5'' H 4.311 0.02 . 98 7 7 U H6 H 7.963 0.02 . 99 7 7 U C1' C 89.859 0.4 . 100 7 7 U C2' C 75.473 0.4 . 101 7 7 U C3' C 77.047 0.4 . 102 7 7 U C4' C 85.569 0.4 . 103 7 7 U C5 C 105.806 0.4 . 104 7 7 U C5' C 68.041 0.4 . 105 7 7 U C6 C 144.073 0.4 . 106 7 7 U N1 N 164.8 0 . 107 7 7 U P P -0.361 0.02 . 108 8 8 U H1' H 6.22 0.02 . 109 8 8 U H2' H 4.608 0.02 . 110 8 8 U H3' H 4.572 0.02 . 111 8 8 U H4' H 4.566 0.02 . 112 8 8 U H5 H 5.961 0.02 . 113 8 8 U H5' H 4.371 0.02 . 114 8 8 U H5'' H 4.393 0.02 . 115 8 8 U H6 H 7.871 0.02 . 116 8 8 U C1' C 93.806 0.4 . 117 8 8 U C2' C 75.883 0.4 . 118 8 8 U C3' C 75.831 0.4 . 119 8 8 U C4' C 84.078 0.4 . 120 8 8 U C5 C 104.796 0.4 . 121 8 8 U C5' C 68.771 0.4 . 122 8 8 U C6 C 144.206 0.4 . 123 8 8 U N1 N 165.8 0 . 124 8 8 U P P -0.494 0.02 . 125 9 9 G H1' H 5.791 0.02 . 126 9 9 G H2' H 4.906 0.02 . 127 9 9 G H3' H 4.506 0.02 . 128 9 9 G H5' H 4.158 0.02 . 129 9 9 G H5'' H 4.642 0.02 . 130 9 9 G H8 H 8.273 0.02 . 131 9 9 G C1' C 94.38 0.4 . 132 9 9 G C2' C 74.305 0.4 . 133 9 9 G C3' C 72.413 0.4 . 134 9 9 G C5' C 63.761 0.4 . 135 9 9 G C8 C 138.505 0.4 . 136 9 9 G N9 N 174.5 0 . 137 9 9 G P P -3.22 0.02 . 138 10 10 U H1' H 5.641 0.02 . 139 10 10 U H2' H 3.754 0.02 . 140 10 10 U H3' H 4.591 0.02 . 141 10 10 U H4' H 4.401 0.02 . 142 10 10 U H5 H 5.292 0.02 . 143 10 10 U H5' H 4.143 0.02 . 144 10 10 U H5'' H 4.488 0.02 . 145 10 10 U H6 H 8.039 0.02 . 146 10 10 U C1' C 94.173 0.4 . 147 10 10 U C2' C 75.433 0.4 . 148 10 10 U C3' C 72.133 0.4 . 149 10 10 U C4' C 82.995 0.4 . 150 10 10 U C5 C 102.083 0.4 . 151 10 10 U C5' C 64.091 0.4 . 152 10 10 U C6 C 143.476 0.4 . 153 10 10 U N1 N 166.9 0 . 154 11 11 C H1' H 5.694 0.02 . 155 11 11 C H2' H 4.513 0.02 . 156 11 11 C H3' H 4.686 0.02 . 157 11 11 C H4' H 4.422 0.02 . 158 11 11 C H5 H 5.913 0.02 . 159 11 11 C H5' H 4.064 0.02 . 160 11 11 C H5'' H 4.349 0.02 . 161 11 11 C H6 H 7.763 0.02 . 162 11 11 C C1' C 90.741 0.4 . 163 11 11 C C2' C 74.024 0.4 . 164 11 11 C C3' C 76.291 0.4 . 165 11 11 C C4' C 83.926 0.4 . 166 11 11 C C5 C 98.919 0.4 . 167 11 11 C C5' C 66.331 0.4 . 168 11 11 C C6 C 143.136 0.4 . 169 11 11 C N1 N 166.5 0 . 170 12 12 C H1' H 5.649 0.02 . 171 12 12 C H2' H 4.476 0.02 . 172 12 12 C H3' H 4.101 0.02 . 173 12 12 C H5 H 5.203 0.02 . 174 12 12 C H5' H 4.286 0.02 . 175 12 12 C H5'' H 4.471 0.02 . 176 12 12 C H6 H 7.758 0.02 . 177 12 12 C C1' C 94.275 0.4 . 178 12 12 C C2' C 75.59 0.4 . 179 12 12 C C3' C 73.019 0.4 . 180 12 12 C C5 C 97.722 0.4 . 181 12 12 C C5' C 67.441 0.4 . 182 12 12 C C6 C 142.404 0.4 . 183 12 12 C N1 N 168.2 0 . 184 13 13 U H1' H 5.739 0.02 . 185 13 13 U H2' H 4.265 0.02 . 186 13 13 U H3' H 4.481 0.02 . 187 13 13 U H4' H 4.416 0.02 . 188 13 13 U H5 H 5.55 0.02 . 189 13 13 U H5' H 4.106 0.02 . 190 13 13 U H5'' H 4.474 0.02 . 191 13 13 U H6 H 7.981 0.02 . 192 13 13 U C1' C 93.184 0.4 . 193 13 13 U C2' C 75.574 0.4 . 194 13 13 U C3' C 71.353 0.4 . 195 13 13 U C4' C 82.0152 0.4 . 196 13 13 U C5 C 104.909 0.4 . 197 13 13 U C5' C 63.901 0.4 . 198 13 13 U C6 C 140.381 0.4 . 199 13 13 U N1 N 165.7 0 . 200 14 14 U H1' H 5.414 0.02 . 201 14 14 U H2' H 4.88 0.02 . 202 14 14 U H3' H 4.447 0.02 . 203 14 14 U H4' H 4.29 0.02 . 204 14 14 U H5 H 5.348 0.02 . 205 14 14 U H5' H 4.037 0.02 . 206 14 14 U H5'' H 4.508 0.02 . 207 14 14 U H6 H 7.507 0.02 . 208 14 14 U C1' C 94.498 0.4 . 209 14 14 U C2' C 74.192 0.4 . 210 14 14 U C3' C 71.983 0.4 . 211 14 14 U C4' C 81.691 0.4 . 212 14 14 U C5 C 103.074 0.4 . 213 14 14 U C5' C 64.401 0.4 . 214 14 14 U C6 C 141.54 0.4 . 215 14 14 U N1 N 166.5 0 . 216 15 15 U H1' H 5.371 0.02 . 217 15 15 U H2' H 4.043 0.02 . 218 15 15 U H3' H 4.294 0.02 . 219 15 15 U H4' H 4.184 0.02 . 220 15 15 U H5 H 5.749 0.02 . 221 15 15 U H5' H 3.992 0.02 . 222 15 15 U H5'' H 4.255 0.02 . 223 15 15 U H6 H 7.698 0.02 . 224 15 15 U C1' C 94.612 0.4 . 225 15 15 U C2' C 75.604 0.4 . 226 15 15 U C3' C 71.196 0.4 . 227 15 15 U C4' C 82.472 0.4 . 228 15 15 U C5 C 104.081 0.4 . 229 15 15 U C5' C 63.271 0.4 . 230 15 15 U C6 C 143.001 0.4 . 231 15 15 U N1 N 165.9 0 . 232 15 15 U P P 1.577 0.02 . 233 16 16 A H1' H 6.329 0.02 . 234 16 16 A H2 H 8.389 0.02 . 235 16 16 A H2' H 4.065 0.02 . 236 16 16 A H3' H 5.17 0.02 . 237 16 16 A H4' H 4.271 0.02 . 238 16 16 A H5' H 4.041 0.02 . 239 16 16 A H5'' H 4.275 0.02 . 240 16 16 A H8 H 8.288 0.02 . 241 16 16 A C1' C 92.855 0.4 . 242 16 16 A C2 C 144.349 0.4 . 243 16 16 A C2' C 76.883 0.4 . 244 16 16 A C3' C 72.009 0.4 . 245 16 16 A C4' C 83.195 0.4 . 246 16 16 A C5' C 63.921 0.4 . 247 16 16 A C8 C 142.935 0.4 . 248 16 16 A N9 N 174.6 0 . 249 16 16 A P P 0.294 0.02 . 250 17 17 A H1' H 6.327 0.02 . 251 17 17 A H2 H 8.245 0.02 . 252 17 17 A H2' H 5.356 0.02 . 253 17 17 A H3' H 5.257 0.02 . 254 17 17 A H4' H 4.372 0.02 . 255 17 17 A H5' H 4.140 0.02 . 256 17 17 A H5'' H 4.106 0.02 . 257 17 17 A H8 H 8.592 0.02 . 258 17 17 A C1' C 87.513 0.4 . 259 17 17 A C2 C 145.068 0.4 . 260 17 17 A C2' C 73.122 0.4 . 261 17 17 A C3' C 80.137 0.4 . 262 17 17 A C4' C 84.746 0.4 . 263 17 17 A C5' C 66.501 0.4 . 264 17 17 A C8 C 142.361 0.4 . 265 17 17 A N9 N 176.8 0 . 266 17 17 A P P -2.783 0.02 . 267 18 18 U H1' H 4.588 0.02 . 268 18 18 U H2' H 4.314 0.02 . 269 18 18 U H3' H 4.209 0.02 . 270 18 18 U H4' H 3.31 0.02 . 271 18 18 U H5 H 5.944 0.02 . 272 18 18 U H5' H 4.065 0.02 . 273 18 18 U H6 H 7.243 0.02 . 274 18 18 U C1' C 93.029 0.4 . 275 18 18 U C2' C 74.684 0.4 . 276 18 18 U C3' C 71.389 0.4 . 277 18 18 U C4' C 81.58 0.4 . 278 18 18 U C5 C 106.699 0.4 . 279 18 18 U C5' C 63.511 0.4 . 280 18 18 U C6 C 142.655 0.4 . 281 18 18 U N1 N 165.7 0 . 282 18 18 U P P 1.301 0.02 . 283 19 19 G H1' H 5.935 0.02 . 284 19 19 G H2' H 4.92 0.02 . 285 19 19 G H3' H 4.762 0.02 . 286 19 19 G H4' H 4.417 0.02 . 287 19 19 G H5' H 4.131 0.02 . 288 19 19 G H5'' H 4.466 0.02 . 289 19 19 G H8 H 7.57 0.02 . 290 19 19 G C1' C 91.641 0.4 . 291 19 19 G C2' C 76.131 0.4 . 292 19 19 G C3' C 72.113 0.4 . 293 19 19 G C4' C 81.201 0.4 . 294 19 19 G C5' C 63.991 0.4 . 295 19 19 G C8 C 136.697 0.4 . 296 19 19 G N9 N 176.4 0 . 297 19 19 G P P -0.016 0.02 . 298 20 20 G H1' H 5.392 0.02 . 299 20 20 G H2' H 4.424 0.02 . 300 20 20 G H3' H 4.098 0.02 . 301 20 20 G H4' H 4.583 0.02 . 302 20 20 G H5' H 4.111 0.02 . 303 20 20 G H5'' H 4.273 0.02 . 304 20 20 G H8 H 7.18 0.02 . 305 20 20 G C1' C 93.196 0.4 . 306 20 20 G C2' C 75.375 0.4 . 307 20 20 G C3' C 74.172 0.4 . 308 20 20 G C4' C 82.727 0.4 . 309 20 20 G C5' C 69.171 0.4 . 310 20 20 G C8 C 137.342 0.4 . 311 20 20 G N9 N 174.7 0 . 312 21 21 U H1' H 5.618 0.02 . 313 21 21 U H2' H 4.693 0.02 . 314 21 21 U H3' H 4.36 0.02 . 315 21 21 U H4' H 4.458 0.02 . 316 21 21 U H5 H 5.291 0.02 . 317 21 21 U H5' H 4.156 0.02 . 318 21 21 U H5'' H 4.689 0.02 . 319 21 21 U H6 H 7.641 0.02 . 320 21 21 U C1' C 93.821 0.4 . 321 21 21 U C2' C 74.961 0.4 . 322 21 21 U C3' C 71.739 0.4 . 323 21 21 U C4' C 82.27 0.4 . 324 21 21 U C5 C 101.716 0.4 . 325 21 21 U C5' C 63.851 0.4 . 326 21 21 U C6 C 143.344 0.4 . 327 21 21 U N1 N 167.2 0 . 328 22 22 C H1' H 5.562 0.02 . 329 22 22 C H2' H 4.551 0.02 . 330 22 22 C H3' H 4.473 0.02 . 331 22 22 C H4' H 4.446 0.02 . 332 22 22 C H5 H 5.925 0.02 . 333 22 22 C H5' H 4.181 0.02 . 334 22 22 C H5'' H 4.541 0.02 . 335 22 22 C H6 H 8.115 0.02 . 336 22 22 C C1' C 93.398 0.4 . 337 22 22 C C2' C 75.599 0.4 . 338 22 22 C C3' C 71.80 0.4 . 339 22 22 C C4' C 81.957 0.4 . 340 22 22 C C5 C 98.799 0.4 . 341 22 22 C C5' C 64.021 0.4 . 342 22 22 C C6 C 141.144 0.4 . 343 22 22 C N1 N 168.2 0 . 344 23 23 C H1' H 5.516 0.02 . 345 23 23 C H2' H 4.289 0.02 . 346 23 23 C H3' H 4.684 0.02 . 347 23 23 C H4' H 4.4 0.02 . 348 23 23 C H5 H 5.778 0.02 . 349 23 23 C H5' H 4.599 0.02 . 350 23 23 C H5'' H 4.161 0.02 . 351 23 23 C H6 H 8.081 0.02 . 352 23 23 C C1' C 93.439 0.4 . 353 23 23 C C2' C 74.976 0.4 . 354 23 23 C C3' C 71.854 0.4 . 355 23 23 C C4' C 81.759 0.4 . 356 23 23 C C5 C 98.963 0.4 . 357 23 23 C C5' C 63.861 0.4 . 358 23 23 C C6 C 140.452 0.4 . 359 23 23 C N1 N 167.4 0 . 360 24 24 A H1' H 5.906 0.02 . 361 24 24 A H2 H 7.289 0.02 . 362 24 24 A H2' H 4.698 0.02 . 363 24 24 A H3' H 4.83 0.02 . 364 24 24 A H4' H 4.487 0.02 . 365 24 24 A H5' H 4.201 0.02 . 366 24 24 A H5'' H 4.621 0.02 . 367 24 24 A H8 H 8.231 0.02 . 368 24 24 A C1' C 92.048 0.4 . 369 24 24 A C2 C 141.271 0.4 . 370 24 24 A C2' C 75.699 0.4 . 371 24 24 A C3' C 71.932 0.4 . 372 24 24 A C4' C 81.504 0.4 . 373 24 24 A C5' C 64.371 0.4 . 374 24 24 A C8 C 139.641 0.4 . 375 24 24 A N9 N 176 0 . 376 25 25 G H1' H 5.469 0.02 . 377 25 25 G H2' H 4.501 0.02 . 378 25 25 G H3' H 4.278 0.02 . 379 25 25 G H4' H 4.442 0.02 . 380 25 25 G H5' H 4.080 0.02 . 381 25 25 G H5'' H 4.451 0.02 . 382 25 25 G H8 H 7.129 0.02 . 383 25 25 G C1' C 92.601 0.4 . 384 25 25 G C2' C 75.181 0.4 . 385 25 25 G C3' C 72.663 0.4 . 386 25 25 G C4' C 81.875 0.4 . 387 25 25 G C5' C 65.481 0.4 . 388 25 25 G C8 C 135.304 0.4 . 389 25 25 G N9 N 175.2 0 . 390 26 26 U H1' H 5.486 0.02 . 391 26 26 U H2' H 4.092 0.02 . 392 26 26 U H3' H 4.515 0.02 . 393 26 26 U H4' H 4.374 0.02 . 394 26 26 U H5 H 5.401 0.02 . 395 26 26 U H5' H 4.060 0.02 . 396 26 26 U H5'' H 4.481 0.02 . 397 26 26 U H6 H 7.731 0.02 . 398 26 26 U C1' C 94.178 0.4 . 399 26 26 U C2' C 75.707 0.4 . 400 26 26 U C3' C 71.986 0.4 . 401 26 26 U C4' C 81.473 0.4 . 402 26 26 U C5 C 103.677 0.4 . 403 26 26 U C5' C 63.981 0.4 . 404 26 26 U C6 C 140.602 0.4 . 405 26 26 U N1 N 165.5 0 . 406 27 27 C H1' H 6.245 0.02 . 407 27 27 C H2' H 4.714 0.02 . 408 27 27 C H3' H 5.041 0.02 . 409 27 27 C H4' H 4.405 0.02 . 410 27 27 C H5 H 5.718 0.02 . 411 27 27 C H5' H 4.590 0.02 . 412 27 27 C H5'' H 4.125 0.02 . 413 27 27 C H6 H 7.581 0.02 . 414 27 27 C C1' C 91.485 0.4 . 415 27 27 C C2' C 84.791 0.4 . 416 27 27 C C3' C 77.892 0.4 . 417 27 27 C C4' C 85.218 0.4 . 418 27 27 C C5 C 98.943 0.4 . 419 27 27 C C5' C 65.631 0.4 . 420 27 27 C C6 C 143.17 0.4 . 421 27 27 C N1 N 167.7 0 . stop_ save_