data_25526 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Re-refined solution NMR Structure of the 27 nucleotide engineered neomycin sensing riboswitch RNA-ribostamycin complex ; _BMRB_accession_number 25526 _BMRB_flat_file_name bmr25526.str _Entry_type new _Submission_date 2015-03-09 _Accession_date 2015-03-09 _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 . . 2 Gottstein-Schmidtke Sina R. . 3 Weigand Julia E. . 4 Ohlenschlaeger Oliver E. . 5 Wurm Jan-Philip . . 6 Hammann Christian . . 7 Suess Beatrix . . 8 Woehnert Jens . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 205 "13C chemical shifts" 180 "15N chemical shifts" 27 "31P chemical shifts" 8 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-02-01 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 16609 '1H, 13C, 15N, 31P chemical shift deposition' stop_ _Original_release_date 2016-02-01 save_ ############################# # Citation for this entry # ############################# save_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; What a Difference an OH Makes: Conformational Dynamics as the Basis for the Ligand Specificity of the Neomycin-Sensing Riboswitch ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26661511 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Elke Duchardt-Ferner . . 2 Julia Weigand E. . 3 Oliver Ohlenschlaeger . . 4 Sina Schmidtke R. . 5 Beatrix Suess . . 6 Jens Woehnert . . stop_ _Journal_abbreviation 'Angew. Chem. Int. Ed.' _Journal_volume 55 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1527 _Page_last 1530 _Year 2016 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_2 _Saveframe_category 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 Sina Schmidtke R. . 2 Elke Duchardt-Ferner . . 3 Julia Weigand E. . 4 Beatrix Suess . . 5 Jens Woehnert . . stop_ _Journal_abbreviation 'Biomol NMR Assign' _Journal_name_full . _Journal_volume 4 _Journal_issue 1 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 115 _Page_last 118 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'RNA 27-MER, RIBOSTAMYCIN' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 RIBOSTAMYCIN $entity_RIO 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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common RNA_(27-MER) _Molecular_mass 8557.091 _Mol_thiol_state 'not present' _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 (NON-POLYMER)" _Name_common RIBOSTAMYCIN _BMRB_code RIO _PDB_code RIO _Molecular_mass 454.473 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . 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 $entity_1 . . . . . . stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'reverse transcriptase' . . . . . $entity_RIO 'chemical synthesis' . . . . . 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 $entity_1 0.8 mM 'natural abundance' 'potassium phosphate' 25 mM 'natural abundance' 'potassium chloride' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.8 mM '[U-100% 15N]' RIBOSTAMYCIN 0.9 mM 'natural abundance' 'potassium phosphate' 25 mM 'natural abundance' 'potassium chloride' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.1 mM '[U-100% 13C; U-100% 15N]' RIBOSTAMYCIN 1.2 mM 'natural abundance' 'potassium phosphate' 25 mM 'natural abundance' 'potassium chloride' 50 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.1 mM '[U-13C; U-15N; U-2H]' RIBOSTAMYCIN 1.2 mM 'natural abundance' 'potassium phosphate' 25 mM 'natural abundance' 'potassium chloride' 50 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.1 mM '[U-100% 13C; U-100% 15N]' RIBOSTAMYCIN 1.2 mM 'natural abundance' 'potassium phosphate' 25 mM 'natural abundance' 'potassium chloride' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_6 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.1 mM '[U-13C; U-15N; U-2H]' RIBOSTAMYCIN 1.2 mM 'natural abundance' 'potassium phosphate' 25 mM 'natural abundance' 'potassium chloride' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '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 1.8.4.2 loop_ _Vendor _Address _Electronic_address Wuthrich . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ save_spectrometer_5 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 950 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_5 save_ save_3D_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_5 save_ save_3D_1H-13C_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_3 save_ save_2D_1H-1H_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_4 save_ save_2D_DQF-COSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_4 save_ save_2D_1H-1H_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_4 save_ save_2D_1H-1H_TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_6 save_ save_2D_1H-1H_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_6 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.2 . pH temperature 282.5 15.5 K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.2 . pH temperature 283 . K stop_ save_ save_sample_conditions_3 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.2 . pH temperature 298 . 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 external indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0 external direct . . . 1 DSS N 15 'methyl protons' ppm 0 external indirect . . . 0.101363298 DSS P 31 'methyl protons' ppm 0 external indirect . . . 0.4048065 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-1H NOESY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_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 5.9 0.02 . 2 1 1 G H2' H 4.9 0.02 . 3 1 1 G H3' H 4.7 0.02 . 4 1 1 G H4' H 4.61 0.02 . 5 1 1 G H8 H 8.26 0.02 . 6 1 1 G C1' C 92.05 0.4 . 7 1 1 G C2' C 75.17 0.4 . 8 1 1 G C3' C 74.02 0.4 . 9 1 1 G C4' C 83.13 0.4 . 10 1 1 G C5' C 63.9 0.4 . 11 1 1 G C8 C 139.42 0.4 . 12 1 1 G N9 N 175 0 . 13 1 1 G H5' H 4.35 0.02 . 14 1 1 G H5'' H 4.52 0.02 . 15 2 2 G H1' H 5.99 0.02 . 16 2 2 G H2' H 4.82 0.02 . 17 2 2 G H3' H 4.55 0.02 . 18 2 2 G H4' H 4.61 0.02 . 19 2 2 G H8 H 7.63 0.02 . 20 2 2 G C1' C 93.12 0.4 . 21 2 2 G C2' C 75 0.4 . 22 2 2 G C3' C 72.71 0.4 . 23 2 2 G C4' C 82.24 0.4 . 24 2 2 G C5' C 66.42 0.4 . 25 2 2 G C8 C 137.23 0.4 . 26 2 2 G N9 N 175.5 0 . 27 2 2 G H5' H 4.29 0.02 . 28 3 3 C H1' H 5.59 0.02 . 29 3 3 C H2' H 4.38 0.02 . 30 3 3 C H3' H 4.57 0.02 . 31 3 3 C H4' H 4.51 0.02 . 32 3 3 C H5 H 5.55 0.02 . 33 3 3 C H6 H 7.82 0.02 . 34 3 3 C C1' C 94.03 0.4 . 35 3 3 C C2' C 75.39 0.4 . 36 3 3 C C3' C 71.89 0.4 . 37 3 3 C C4' C 81.81 0.4 . 38 3 3 C C5 C 97.31 0.4 . 39 3 3 C C5' C 65.67 0.4 . 40 3 3 C C6 C 140.9 0.4 . 41 3 3 C N1 N 168 0 . 42 3 3 C H5' H 4.15 0.02 . 43 3 3 C H5'' H 4.61 0.02 . 44 4 4 U H1' H 5.56 0.02 . 45 4 4 U H2' H 4.27 0.02 . 46 4 4 U H3' H 4.68 0.02 . 47 4 4 U H4' H 4.46 0.02 . 48 4 4 U H5 H 5.55 0.02 . 49 4 4 U H6 H 7.98 0.02 . 50 4 4 U C1' C 94.25 0.4 . 51 4 4 U C2' C 74.98 0.4 . 52 4 4 U C3' C 71.88 0.4 . 53 4 4 U C4' C 82.16 0.4 . 54 4 4 U C5 C 102.62 0.4 . 55 4 4 U C5' C 63.99 0.4 . 56 4 4 U C6 C 142.37 0.4 . 57 4 4 U N1 N 165.7 0 . 58 4 4 U H5' H 4.17 0.02 . 59 4 4 U H5'' H 4.65 0.02 . 60 5 5 G H1' H 5.86 0.02 . 61 5 5 G H2' H 5.02 0.02 . 62 5 5 G H3' H 4.59 0.02 . 63 5 5 G H4' H 4.77 0.02 . 64 5 5 G H8 H 8.19 0.02 . 65 5 5 G C1' C 88.66 0.4 . 66 5 5 G C2' C 78.29 0.4 . 67 5 5 G C3' C 77.54 0.4 . 68 5 5 G C4' C 87.11 0.4 . 69 5 5 G C5' C 67.68 0.4 . 70 5 5 G C8 C 138.59 0.4 . 71 5 5 G N9 N 174.5 0 . 72 5 5 G H5' H 4.23 0.02 . 73 5 5 G H5'' H 4.61 0.02 . 74 6 6 C H1' H 5.83 0.02 . 75 6 6 C H2' H 4.31 0.02 . 76 6 6 C H3' H 4.82 0.02 . 77 6 6 C H4' H 4.68 0.02 . 78 6 6 C H5 H 6.04 0.02 . 79 6 6 C H6 H 7.71 0.02 . 80 6 6 C C1' C 89.64 0.4 . 81 6 6 C C2' C 76.64 0.4 . 82 6 6 C C3' C 77.43 0.4 . 83 6 6 C C4' C 85.18 0.4 . 84 6 6 C C5 C 99.16 0.4 . 85 6 6 C C5' C 68.62 0.4 . 86 6 6 C C6 C 142.5 0.4 . 87 6 6 C N1 N 167 0 . 88 6 6 C H5' H 4.29 0.02 . 89 6 6 C H5'' H 4.74 0.02 . 90 7 7 U H1' H 6.15 0.02 . 91 7 7 U H2' H 4.48 0.02 . 92 7 7 U H3' H 4.73 0.02 . 93 7 7 U H4' H 4.66 0.02 . 94 7 7 U H5 H 6.05 0.02 . 95 7 7 U H6 H 7.96 0.02 . 96 7 7 U C1' C 89.86 0.4 . 97 7 7 U C2' C 75.47 0.4 . 98 7 7 U C3' C 77.05 0.4 . 99 7 7 U C4' C 85.57 0.4 . 100 7 7 U C5 C 105.81 0.4 . 101 7 7 U C5' C 68.04 0.4 . 102 7 7 U C6 C 144.07 0.4 . 103 7 7 U N1 N 164.8 0 . 104 7 7 U P P -0.36 0.02 . 105 7 7 U H5' H 4.26 0.02 . 106 7 7 U H5'' H 4.31 0.02 . 107 8 8 U H1' H 6.22 0.02 . 108 8 8 U H2' H 4.61 0.02 . 109 8 8 U H3' H 4.57 0.02 . 110 8 8 U H4' H 4.57 0.02 . 111 8 8 U H5 H 5.96 0.02 . 112 8 8 U H6 H 7.87 0.02 . 113 8 8 U C1' C 93.81 0.4 . 114 8 8 U C2' C 75.88 0.4 . 115 8 8 U C3' C 75.83 0.4 . 116 8 8 U C4' C 84.08 0.4 . 117 8 8 U C5 C 104.8 0.4 . 118 8 8 U C5' C 68.77 0.4 . 119 8 8 U C6 C 144.21 0.4 . 120 8 8 U N1 N 165.8 0 . 121 8 8 U P P -0.49 0.02 . 122 8 8 U H5' H 4.37 0.02 . 123 8 8 U H5'' H 4.39 0.02 . 124 9 9 G H1' H 5.79 0.02 . 125 9 9 G H2' H 4.91 0.02 . 126 9 9 G H3' H 4.51 0.02 . 127 9 9 G H8 H 8.27 0.02 . 128 9 9 G C1' C 94.38 0.4 . 129 9 9 G C2' C 74.31 0.4 . 130 9 9 G C3' C 72.41 0.4 . 131 9 9 G C5' C 63.76 0.4 . 132 9 9 G C8 C 138.51 0.4 . 133 9 9 G N9 N 174.5 0 . 134 9 9 G P P -3.22 0.02 . 135 9 9 G H5' H 4.16 0.02 . 136 9 9 G H5'' H 4.64 0.02 . 137 10 10 U H1' H 5.64 0.02 . 138 10 10 U H2' H 3.75 0.02 . 139 10 10 U H3' H 4.59 0.02 . 140 10 10 U H4' H 4.4 0.02 . 141 10 10 U H5 H 5.29 0.02 . 142 10 10 U H6 H 8.04 0.02 . 143 10 10 U C1' C 94.17 0.4 . 144 10 10 U C2' C 75.43 0.4 . 145 10 10 U C3' C 72.13 0.4 . 146 10 10 U C4' C 83 0.4 . 147 10 10 U C5 C 102.08 0.4 . 148 10 10 U C5' C 64.09 0.4 . 149 10 10 U C6 C 143.48 0.4 . 150 10 10 U N1 N 166.9 0 . 151 10 10 U H5' H 4.14 0.02 . 152 10 10 U H5'' H 4.49 0.02 . 153 11 11 C H1' H 5.69 0.02 . 154 11 11 C H2' H 4.51 0.02 . 155 11 11 C H3' H 4.69 0.02 . 156 11 11 C H4' H 4.42 0.02 . 157 11 11 C H5 H 5.91 0.02 . 158 11 11 C H6 H 7.76 0.02 . 159 11 11 C C1' C 90.74 0.4 . 160 11 11 C C2' C 74.02 0.4 . 161 11 11 C C3' C 76.29 0.4 . 162 11 11 C C4' C 83.93 0.4 . 163 11 11 C C5 C 98.92 0.4 . 164 11 11 C C5' C 66.33 0.4 . 165 11 11 C C6 C 143.14 0.4 . 166 11 11 C N1 N 166.5 0 . 167 11 11 C H5' H 4.06 0.02 . 168 11 11 C H5'' H 4.35 0.02 . 169 12 12 C H1' H 5.65 0.02 . 170 12 12 C H2' H 4.48 0.02 . 171 12 12 C H3' H 4.1 0.02 . 172 12 12 C H5 H 5.2 0.02 . 173 12 12 C H6 H 7.76 0.02 . 174 12 12 C C1' C 94.28 0.4 . 175 12 12 C C2' C 75.59 0.4 . 176 12 12 C C3' C 73.02 0.4 . 177 12 12 C C5 C 97.72 0.4 . 178 12 12 C C5' C 67.44 0.4 . 179 12 12 C C6 C 142.4 0.4 . 180 12 12 C N1 N 168.2 0 . 181 12 12 C H5' H 4.29 0.02 . 182 12 12 C H5'' H 4.47 0.02 . 183 13 13 U H1' H 5.74 0.02 . 184 13 13 U H2' H 4.27 0.02 . 185 13 13 U H3' H 4.48 0.02 . 186 13 13 U H4' H 4.42 0.02 . 187 13 13 U H5 H 5.55 0.02 . 188 13 13 U H6 H 7.98 0.02 . 189 13 13 U C1' C 93.18 0.4 . 190 13 13 U C2' C 75.57 0.4 . 191 13 13 U C3' C 71.35 0.4 . 192 13 13 U C4' C 82.02 0.4 . 193 13 13 U C5 C 104.91 0.4 . 194 13 13 U C5' C 63.9 0.4 . 195 13 13 U C6 C 140.38 0.4 . 196 13 13 U N1 N 165.7 0 . 197 13 13 U H5' H 4.11 0.02 . 198 13 13 U H5'' H 4.47 0.02 . 199 14 14 U H1' H 5.41 0.02 . 200 14 14 U H2' H 4.88 0.02 . 201 14 14 U H3' H 4.45 0.02 . 202 14 14 U H4' H 4.29 0.02 . 203 14 14 U H5 H 5.35 0.02 . 204 14 14 U H6 H 7.51 0.02 . 205 14 14 U C1' C 94.5 0.4 . 206 14 14 U C2' C 74.19 0.4 . 207 14 14 U C3' C 71.98 0.4 . 208 14 14 U C4' C 81.69 0.4 . 209 14 14 U C5 C 103.07 0.4 . 210 14 14 U C5' C 64.4 0.4 . 211 14 14 U C6 C 141.54 0.4 . 212 14 14 U N1 N 166.5 0 . 213 14 14 U H5' H 4.04 0.02 . 214 14 14 U H5'' H 4.51 0.02 . 215 15 15 U H1' H 5.37 0.02 . 216 15 15 U H2' H 4.04 0.02 . 217 15 15 U H3' H 4.29 0.02 . 218 15 15 U H4' H 4.18 0.02 . 219 15 15 U H5 H 5.75 0.02 . 220 15 15 U H6 H 7.7 0.02 . 221 15 15 U C1' C 94.61 0.4 . 222 15 15 U C2' C 75.6 0.4 . 223 15 15 U C3' C 71.2 0.4 . 224 15 15 U C4' C 82.47 0.4 . 225 15 15 U C5 C 104.08 0.4 . 226 15 15 U C5' C 63.27 0.4 . 227 15 15 U C6 C 143 0.4 . 228 15 15 U N1 N 165.9 0 . 229 15 15 U P P 1.58 0.02 . 230 15 15 U H5' H 3.99 0.02 . 231 15 15 U H5'' H 4.26 0.02 . 232 16 16 A H1' H 6.33 0.02 . 233 16 16 A H2 H 8.39 0.02 . 234 16 16 A H2' H 4.07 0.02 . 235 16 16 A H3' H 5.17 0.02 . 236 16 16 A H4' H 4.27 0.02 . 237 16 16 A H8 H 8.29 0.02 . 238 16 16 A C1' C 92.86 0.4 . 239 16 16 A C2 C 144.35 0.4 . 240 16 16 A C2' C 76.88 0.4 . 241 16 16 A C3' C 72.01 0.4 . 242 16 16 A C4' C 83.2 0.4 . 243 16 16 A C5' C 63.92 0.4 . 244 16 16 A C8 C 142.94 0.4 . 245 16 16 A N9 N 174.6 0 . 246 16 16 A P P 0.29 0.02 . 247 16 16 A H5' H 4.04 0.02 . 248 16 16 A H5'' H 4.28 0.02 . 249 17 17 A H1' H 6.33 0.02 . 250 17 17 A H2 H 8.25 0.02 . 251 17 17 A H2' H 5.36 0.02 . 252 17 17 A H3' H 5.26 0.02 . 253 17 17 A H4' H 4.37 0.02 . 254 17 17 A H8 H 8.59 0.02 . 255 17 17 A C1' C 87.51 0.4 . 256 17 17 A C2 C 145.07 0.4 . 257 17 17 A C2' C 73.12 0.4 . 258 17 17 A C3' C 80.14 0.4 . 259 17 17 A C4' C 84.75 0.4 . 260 17 17 A C5' C 66.5 0.4 . 261 17 17 A C8 C 142.36 0.4 . 262 17 17 A N9 N 176.8 0 . 263 17 17 A P P -2.78 0.02 . 264 17 17 A H5' H 4.14 0.02 . 265 17 17 A H5'' H 4.11 0.02 . 266 18 18 U H1' H 4.59 0.02 . 267 18 18 U H2' H 4.31 0.02 . 268 18 18 U H3' H 4.21 0.02 . 269 18 18 U H4' H 3.31 0.02 . 270 18 18 U H5 H 5.94 0.02 . 271 18 18 U H6 H 7.24 0.02 . 272 18 18 U C1' C 93.03 0.4 . 273 18 18 U C2' C 74.68 0.4 . 274 18 18 U C3' C 71.39 0.4 . 275 18 18 U C4' C 81.58 0.4 . 276 18 18 U C5 C 106.7 0.4 . 277 18 18 U C5' C 63.51 0.4 . 278 18 18 U C6 C 142.66 0.4 . 279 18 18 U N1 N 165.7 0 . 280 18 18 U P P 1.3 0.02 . 281 18 18 U H5' H 4.07 0.02 . 282 19 19 G H1' H 5.94 0.02 . 283 19 19 G H2' H 4.92 0.02 . 284 19 19 G H3' H 4.76 0.02 . 285 19 19 G H4' H 4.42 0.02 . 286 19 19 G H8 H 7.57 0.02 . 287 19 19 G C1' C 91.64 0.4 . 288 19 19 G C2' C 76.13 0.4 . 289 19 19 G C3' C 72.11 0.4 . 290 19 19 G C4' C 81.2 0.4 . 291 19 19 G C5' C 63.99 0.4 . 292 19 19 G C8 C 136.7 0.4 . 293 19 19 G N9 N 176.4 0 . 294 19 19 G P P -0.02 0.02 . 295 19 19 G H5' H 4.13 0.02 . 296 19 19 G H5'' H 4.47 0.02 . 297 20 20 G H1' H 5.39 0.02 . 298 20 20 G H2' H 4.42 0.02 . 299 20 20 G H3' H 4.1 0.02 . 300 20 20 G H4' H 4.58 0.02 . 301 20 20 G H8 H 7.18 0.02 . 302 20 20 G C1' C 93.2 0.4 . 303 20 20 G C2' C 75.38 0.4 . 304 20 20 G C3' C 74.17 0.4 . 305 20 20 G C4' C 82.73 0.4 . 306 20 20 G C5' C 69.17 0.4 . 307 20 20 G C8 C 137.34 0.4 . 308 20 20 G N9 N 174.7 0 . 309 20 20 G H5' H 4.11 0.02 . 310 20 20 G H5'' H 4.27 0.02 . 311 21 21 U H1' H 5.62 0.02 . 312 21 21 U H2' H 4.69 0.02 . 313 21 21 U H3' H 4.36 0.02 . 314 21 21 U H4' H 4.46 0.02 . 315 21 21 U H5 H 5.29 0.02 . 316 21 21 U H6 H 7.64 0.02 . 317 21 21 U C1' C 93.82 0.4 . 318 21 21 U C2' C 74.96 0.4 . 319 21 21 U C3' C 71.74 0.4 . 320 21 21 U C4' C 82.27 0.4 . 321 21 21 U C5 C 101.72 0.4 . 322 21 21 U C5' C 63.85 0.4 . 323 21 21 U C6 C 143.34 0.4 . 324 21 21 U N1 N 167.2 0 . 325 21 21 U H5' H 4.16 0.02 . 326 21 21 U H5'' H 4.69 0.02 . 327 22 22 C H1' H 5.56 0.02 . 328 22 22 C H2' H 4.55 0.02 . 329 22 22 C H3' H 4.47 0.02 . 330 22 22 C H4' H 4.45 0.02 . 331 22 22 C H5 H 5.93 0.02 . 332 22 22 C H6 H 8.12 0.02 . 333 22 22 C C1' C 93.4 0.4 . 334 22 22 C C2' C 75.6 0.4 . 335 22 22 C C3' C 71.8 0.4 . 336 22 22 C C4' C 81.96 0.4 . 337 22 22 C C5 C 98.8 0.4 . 338 22 22 C C5' C 64.02 0.4 . 339 22 22 C C6 C 141.14 0.4 . 340 22 22 C N1 N 168.2 0 . 341 22 22 C H5' H 4.18 0.02 . 342 22 22 C H5'' H 4.54 0.02 . 343 23 23 C H1' H 5.52 0.02 . 344 23 23 C H2' H 4.29 0.02 . 345 23 23 C H3' H 4.68 0.02 . 346 23 23 C H4' H 4.4 0.02 . 347 23 23 C H5 H 5.78 0.02 . 348 23 23 C H6 H 8.08 0.02 . 349 23 23 C C1' C 93.44 0.4 . 350 23 23 C C2' C 74.98 0.4 . 351 23 23 C C3' C 71.85 0.4 . 352 23 23 C C4' C 81.76 0.4 . 353 23 23 C C5 C 98.96 0.4 . 354 23 23 C C5' C 63.86 0.4 . 355 23 23 C C6 C 140.45 0.4 . 356 23 23 C N1 N 167.4 0 . 357 23 23 C H5' H 4.6 0.02 . 358 23 23 C H5'' H 4.16 0.02 . 359 24 24 A H1' H 5.91 0.02 . 360 24 24 A H2 H 7.29 0.02 . 361 24 24 A H2' H 4.7 0.02 . 362 24 24 A H3' H 4.83 0.02 . 363 24 24 A H4' H 4.49 0.02 . 364 24 24 A H8 H 8.23 0.02 . 365 24 24 A C1' C 92.05 0.4 . 366 24 24 A C2 C 141.27 0.4 . 367 24 24 A C2' C 75.7 0.4 . 368 24 24 A C3' C 71.93 0.4 . 369 24 24 A C4' C 81.5 0.4 . 370 24 24 A C5' C 64.37 0.4 . 371 24 24 A C8 C 139.64 0.4 . 372 24 24 A N9 N 176 0 . 373 24 24 A H5' H 4.2 0.02 . 374 24 24 A H5'' H 4.62 0.02 . 375 25 25 G H1' H 5.47 0.02 . 376 25 25 G H2' H 4.5 0.02 . 377 25 25 G H3' H 4.28 0.02 . 378 25 25 G H4' H 4.44 0.02 . 379 25 25 G H8 H 7.13 0.02 . 380 25 25 G C1' C 92.6 0.4 . 381 25 25 G C2' C 75.18 0.4 . 382 25 25 G C3' C 72.66 0.4 . 383 25 25 G C4' C 81.88 0.4 . 384 25 25 G C5' C 65.48 0.4 . 385 25 25 G C8 C 135.3 0.4 . 386 25 25 G N9 N 175.2 0 . 387 25 25 G H5' H 4.08 0.02 . 388 25 25 G H5'' H 4.45 0.02 . 389 26 26 U H1' H 5.49 0.02 . 390 26 26 U H2' H 4.09 0.02 . 391 26 26 U H3' H 4.52 0.02 . 392 26 26 U H4' H 4.37 0.02 . 393 26 26 U H5 H 5.4 0.02 . 394 26 26 U H6 H 7.73 0.02 . 395 26 26 U C1' C 94.18 0.4 . 396 26 26 U C2' C 75.71 0.4 . 397 26 26 U C3' C 71.99 0.4 . 398 26 26 U C4' C 81.47 0.4 . 399 26 26 U C5 C 103.68 0.4 . 400 26 26 U C5' C 63.98 0.4 . 401 26 26 U C6 C 140.6 0.4 . 402 26 26 U N1 N 165.5 0 . 403 26 26 U H5' H 4.06 0.02 . 404 26 26 U H5'' H 4.48 0.02 . 405 27 27 C H1' H 6.25 0.02 . 406 27 27 C H2' H 4.71 0.02 . 407 27 27 C H3' H 5.04 0.02 . 408 27 27 C H4' H 4.41 0.02 . 409 27 27 C H5 H 5.72 0.02 . 410 27 27 C H6 H 7.58 0.02 . 411 27 27 C C1' C 91.49 0.4 . 412 27 27 C C2' C 84.79 0.4 . 413 27 27 C C3' C 77.89 0.4 . 414 27 27 C C4' C 85.22 0.4 . 415 27 27 C C5 C 98.94 0.4 . 416 27 27 C C5' C 65.63 0.4 . 417 27 27 C C6 C 143.17 0.4 . 418 27 27 C N1 N 167.7 0 . 419 27 27 C H5' H 4.59 0.02 . 420 27 27 C H5'' H 4.13 0.02 . stop_ save_