data_16604 ####################### # 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 tobramycin ; _BMRB_accession_number 16604 _BMRB_flat_file_name bmr16604.str _Entry_type new _Submission_date 2009-11-11 _Accession_date 2009-11-11 _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 Schmidtke Sina R. . 2 Duchardt-Ferner Elke . . 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" 235 "13C chemical shifts" 174 "15N chemical shifts" 49 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-09-02 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 16609 'artificial neomycin-sensing riboswitch in complex with ribostamycin' 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 Woehnert 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-Riboswitch Aminoglycoside $TOY stop_ _System_molecular_weight 8540.4 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Neo-Riboswitch _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common Neo-Riboswitch _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'synthetic neomycin sensing riboswitch' 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_TOY _Saveframe_category ligand _Mol_type non-polymer _Name_common "TOY (TOBRAMYCIN)" _BMRB_code . _PDB_code TOY _Molecular_mass 467.514 _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 Tue Jun 9 16:29:31 2009 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C11 C11 C . 0 . ? O11 O11 O . 0 . ? C21 C21 C . 0 . ? N21 N21 N . 0 . ? C31 C31 C . 0 . ? C41 C41 C . 0 . ? O41 O41 O . 0 . ? C51 C51 C . 0 . ? O51 O51 O . 0 . ? C61 C61 C . 0 . ? N61 N61 N . 0 . ? C12 C12 C . 0 . ? N12 N12 N . 0 . ? C22 C22 C . 0 . ? C32 C32 C . 0 . ? N32 N32 N . 0 . ? C42 C42 C . 0 . ? C52 C52 C . 0 . ? O52 O52 O . 0 . ? C62 C62 C . 0 . ? O62 O62 O . 0 . ? C13 C13 C . 0 . ? C23 C23 C . 0 . ? O23 O23 O . 0 . ? C33 C33 C . 0 . ? N33 N33 N . 0 . ? C43 C43 C . 0 . ? O43 O43 O . 0 . ? C53 C53 C . 0 . ? O53 O53 O . 0 . ? C63 C63 C . 0 . ? O63 O63 O . 0 . ? H11 H11 H . 0 . ? H21 H21 H . 0 . ? HN21 HN21 H . 0 . ? HN22 HN22 H . 0 . ? H311 H311 H . 0 . ? H312 H312 H . 0 . ? H41 H41 H . 0 . ? H41O H41O H . 0 . ? H51 H51 H . 0 . ? H611 H611 H . 0 . ? H612 H612 H . 0 . ? HN61 HN61 H . 0 . ? HN62 HN62 H . 0 . ? H12 H12 H . 0 . ? HN11 HN11 H . 0 . ? HN12 HN12 H . 0 . ? H221 H221 H . 0 . ? H222 H222 H . 0 . ? H32 H32 H . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? H42 H42 H . 0 . ? H52 H52 H . 0 . ? H52O H52O H . 0 . ? H62 H62 H . 0 . ? H13 H13 H . 0 . ? H23 H23 H . 0 . ? H23O H23O H . 0 . ? H33 H33 H . 0 . ? HN31 HN31 H . 0 . ? HN32 HN32 H . 0 . ? H43 H43 H . 0 . ? H43O H43O H . 0 . ? H53 H53 H . 0 . ? H631 H631 H . 0 . ? H632 H632 H . 0 . ? H63O H63O 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 C11 O11 ? ? SING C11 C21 ? ? SING C11 O51 ? ? SING C11 H11 ? ? SING O11 C42 ? ? SING C21 N21 ? ? SING C21 C31 ? ? SING C21 H21 ? ? SING N21 HN21 ? ? SING N21 HN22 ? ? SING C31 C41 ? ? SING C31 H311 ? ? SING C31 H312 ? ? SING C41 O41 ? ? SING C41 C51 ? ? SING C41 H41 ? ? SING O41 H41O ? ? SING C51 O51 ? ? SING C51 C61 ? ? SING C51 H51 ? ? SING C61 N61 ? ? SING C61 H611 ? ? SING C61 H612 ? ? SING N61 HN61 ? ? SING N61 HN62 ? ? SING C12 N12 ? ? SING C12 C22 ? ? SING C12 C62 ? ? SING C12 H12 ? ? SING N12 HN11 ? ? SING N12 HN12 ? ? SING C22 C32 ? ? SING C22 H221 ? ? SING C22 H222 ? ? SING C32 N32 ? ? SING C32 C42 ? ? SING C32 H32 ? ? SING N32 HN1 ? ? SING N32 HN2 ? ? SING C42 C52 ? ? SING C42 H42 ? ? SING C52 O52 ? ? SING C52 C62 ? ? SING C52 H52 ? ? SING O52 H52O ? ? SING C62 O62 ? ? SING C62 H62 ? ? SING O62 C13 ? ? SING C13 C23 ? ? SING C13 O53 ? ? SING C13 H13 ? ? SING C23 O23 ? ? SING C23 C33 ? ? SING C23 H23 ? ? SING O23 H23O ? ? SING C33 N33 ? ? SING C33 C43 ? ? SING C33 H33 ? ? SING N33 HN31 ? ? SING N33 HN32 ? ? SING C43 O43 ? ? SING C43 C53 ? ? SING C43 H43 ? ? SING O43 H43O ? ? SING C53 O53 ? ? SING C53 C63 ? ? SING C53 H53 ? ? SING C63 O63 ? ? SING C63 H631 ? ? SING C63 H632 ? ? SING O63 H63O ? ? 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-Riboswitch . . . . . . 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-Riboswitch '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 . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Neo-Riboswitch 1.1 mM 'natural abundance' $TOY 1.2 mM 'natural abundance' 'potassium chloride' 50 mM 'natural abundance' 'potassium phosphate' 25 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 $Neo-Riboswitch 1.1 mM '[U-13C; U-15N]' $TOY 1.2 mM 'natural abundance' 'potassium chloride' 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 . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Neo-Riboswitch 1.1 mM '[U-13C; U-15N]' $TOY 1.2 mM 'natural abundance' 'potassium chloride' 50 mM 'natural abundance' 'potassium phosphate' 25 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 $Neo-Riboswitch 1.2 mM '[U-13C; U-15N]-Ura-Ade' $TOY 1.3 mM 'natural abundance' 'potassium chloride' 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 processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' 'peak picking' '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_2 save_ save_2D_1H-13C-HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C-HNCO' _Sample_label $sample_2 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_2 save_ save_2D_1H-15N_HCN_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HCN' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C 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_3D_HCCH-COSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_3 save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_3 save_ save_3D_1H-1H_NOESY-HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-1H NOESY-HSQC' _Sample_label $sample_3 save_ save_3D_1H-1H_NOESY-HMQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-1H NOESY-HMQC' _Sample_label $sample_3 save_ save_2D_1H-1H_HCCH-TOCSY_(Adenine)_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H HCCH-TOCSY (Adenine)' _Sample_label $sample_3 save_ save_3D_1H-1H_NOESY-HMQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-1H NOESY-HMQC' _Sample_label $sample_4 save_ save_2D_1H-13C_HSQC_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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 temperature 283 . K pH 6.2 . pH pressure 1 . atm stop_ save_ save_condition_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pH 6.2 . pH pressure 1 . atm 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 TSP H 1 'methyl protons' ppm 0 external direct . . . 1.00000000 TSP C 13 'methyl protons' ppm 0 external indirect . . . 0.251449530 TSP N 15 'methyl protons' ppm 0 external indirect . . . 0.101329118 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 '1D 1H-HS11ECHO' '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 $chemical_shift_reference_1 _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 12.845 0.09 1 2 1 1 G N1 N 147.864 0.10 1 3 2 2 G H1 H 11.587 0.09 1 4 2 2 G H21 H 6.131 0.09 2 5 2 2 G N1 N 145.131 0.10 1 6 2 2 G N2 N 73.001 0.10 1 7 3 3 C H41 H 8.064 0.09 2 8 3 3 C H42 H 6.968 0.09 2 9 3 3 C N4 N 98.970 0.10 1 10 4 4 U H3 H 13.942 0.09 1 11 4 4 U N3 N 161.610 0.10 1 12 5 5 G H1 H 12.350 0.09 1 13 5 5 G N1 N 147.371 0.10 1 14 6 6 C H41 H 7.053 0.09 2 15 6 6 C N4 N 94.904 0.10 1 16 9 9 G H1 H 13.650 0.09 1 17 9 9 G H21 H 8.210 0.09 2 18 9 9 G H22 H 6.189 0.09 2 19 9 9 G N1 N 148.168 0.10 1 20 9 9 G N2 N 74.770 0.10 1 21 10 10 U H3 H 11.265 0.09 1 22 10 10 U N3 N 158.533 0.10 1 23 11 11 C H41 H 7.589 0.09 2 24 11 11 C H42 H 6.901 0.09 2 25 11 11 C N4 N 102.582 0.10 1 26 12 12 C H41 H 8.325 0.09 2 27 12 12 C H42 H 5.966 0.09 2 28 12 12 C N4 N 97.842 0.10 1 29 13 13 U H3 H 11.724 0.09 1 30 13 13 U N3 N 158.306 0.10 1 31 14 14 U H3 H 10.826 0.09 1 32 14 14 U HO2' H 8.906 0.09 1 33 14 14 U N3 N 158.457 0.10 1 34 18 18 U H3 H 10.480 0.09 1 35 18 18 U N3 N 156.445 0.10 1 36 19 19 G H1 H 12.651 0.09 1 37 19 19 G H21 H 8.467 0.09 2 38 19 19 G H22 H 6.332 0.09 2 39 19 19 G N1 N 147.864 0.10 1 40 19 19 G N2 N 76.010 0.10 1 41 20 20 G H1 H 12.893 0.09 1 42 20 20 G H21 H 8.076 0.09 2 43 20 20 G H22 H 5.686 0.09 2 44 20 20 G N1 N 149.725 0.10 1 45 20 20 G N2 N 73.716 0.10 1 46 21 21 U H3 H 9.306 0.09 1 47 21 21 U N3 N 158.533 0.10 1 48 22 22 C H41 H 8.297 0.09 2 49 22 22 C H42 H 7.703 0.09 2 50 22 22 C N4 N 102.891 0.10 1 51 23 23 C H41 H 8.275 0.09 2 52 23 23 C H42 H 7.245 0.09 2 53 23 23 C N4 N 100.670 0.10 1 54 25 25 G H1 H 13.617 0.09 1 55 25 25 G H21 H 8.434 0.09 2 56 25 25 G H22 H 6.159 0.09 2 57 25 25 G N1 N 148.700 0.10 1 58 25 25 G N2 N 75.711 0.10 1 59 26 26 U H3 H 12.123 0.09 1 60 26 26 U N3 N 158.951 0.10 1 61 27 27 C H41 H 8.529 0.09 2 62 27 27 C H42 H 6.921 0.09 2 63 27 27 C N4 N 98.946 0.10 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-1H NOESY-HSQC' '3D 1H-1H NOESY-HMQC' '2D 1H-1H HCCH-TOCSY (Adenine)' stop_ loop_ _Sample_label $sample_3 $sample_4 stop_ _Sample_conditions_label $condition_2 _Chem_shift_reference_set_label $chemical_shift_reference_1 _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 H8 H 8.237 0.09 1 2 1 1 G C8 C 136.907 0.22 1 3 2 2 G H1' H 5.977 0.09 1 4 2 2 G H2' H 4.767 0.09 1 5 2 2 G H3' H 4.543 0.09 1 6 2 2 G H4' H 4.573 0.09 1 7 2 2 G H5' H 4.229 0.09 1 8 2 2 G H8 H 7.557 0.09 1 9 2 2 G C1' C 90.735 0.22 1 10 2 2 G C2' C 72.755 0.22 1 11 2 2 G C3' C 70.368 0.22 1 12 2 2 G C4' C 79.721 0.22 1 13 2 2 G C8 C 134.590 0.22 1 14 2 2 G N9 N 170.500 0.10 1 15 3 3 C H1' H 5.580 0.09 1 16 3 3 C H2' H 4.355 0.09 1 17 3 3 C H3' H 4.569 0.09 1 18 3 3 C H4' H 4.456 0.09 1 19 3 3 C H5 H 5.493 0.09 1 20 3 3 C H5' H 4.622 0.09 2 21 3 3 C H5'' H 4.137 0.09 2 22 3 3 C H6 H 7.781 0.09 1 23 3 3 C C1' C 91.577 0.22 1 24 3 3 C C2' C 72.922 0.22 1 25 3 3 C C3' C 69.348 0.22 1 26 3 3 C C4' C 79.200 0.22 1 27 3 3 C C5 C 94.980 0.22 1 28 3 3 C C5' C 61.416 0.22 1 29 3 3 C C6 C 138.105 0.22 1 30 3 3 C N1 N 151.800 0.10 1 31 4 4 U H1' H 5.543 0.09 1 32 4 4 U H2' H 4.271 0.09 1 33 4 4 U H3' H 4.607 0.09 1 34 4 4 U H4' H 4.452 0.09 1 35 4 4 U H5 H 5.434 0.09 1 36 4 4 U H6 H 8.009 0.09 1 37 4 4 U C1' C 91.568 0.22 1 38 4 4 U C2' C 72.914 0.22 1 39 4 4 U C3' C 70.420 0.22 1 40 4 4 U C4' C 80.016 0.22 1 41 4 4 U C5 C 100.057 0.22 1 42 4 4 U C6 C 139.406 0.22 1 43 4 4 U N1 N 146.000 0.10 1 44 5 5 G H1' H 5.885 0.09 1 45 5 5 G H2' H 4.882 0.09 1 46 5 5 G H3' H 4.621 0.09 1 47 5 5 G H4' H 4.709 0.09 1 48 5 5 G H5' H 4.659 0.09 2 49 5 5 G H5'' H 4.241 0.09 2 50 5 5 G H8 H 8.134 0.09 1 51 5 5 G C1' C 86.370 0.22 1 52 5 5 G C2' C 75.834 0.22 1 53 5 5 G C3' C 74.400 0.22 1 54 5 5 G C4' C 84.020 0.22 1 55 5 5 G C5' C 64.821 0.22 1 56 5 5 G C8 C 136.124 0.22 1 57 5 5 G N9 N 168.700 0.10 1 58 6 6 C H1' H 5.675 0.09 1 59 6 6 C H2' H 4.249 0.09 1 60 6 6 C H3' H 4.785 0.09 1 61 6 6 C H4' H 4.630 0.09 1 62 6 6 C H5 H 6.080 0.09 1 63 6 6 C H5' H 4.620 0.09 2 64 6 6 C H5'' H 4.300 0.09 2 65 6 6 C H6 H 7.811 0.09 1 66 6 6 C C1' C 87.796 0.22 1 67 6 6 C C2' C 74.453 0.22 1 68 6 6 C C3' C 74.222 0.22 1 69 6 6 C C4' C 82.384 0.22 1 70 6 6 C C5 C 96.789 0.22 1 71 6 6 C C5' C 66.015 0.22 1 72 6 6 C C6 C 140.019 0.22 1 73 6 6 C N1 N 150.200 0.10 1 74 7 7 U H1' H 6.125 0.09 1 75 7 7 U H2' H 4.491 0.09 1 76 7 7 U H3' H 4.724 0.09 1 77 7 7 U H4' H 4.615 0.09 1 78 7 7 U H5 H 6.012 0.09 1 79 7 7 U H5' H 4.300 0.09 2 80 7 7 U H5'' H 4.230 0.09 2 81 7 7 U H6 H 7.960 0.09 1 82 7 7 U C1' C 87.648 0.22 1 83 7 7 U C2' C 73.073 0.22 1 84 7 7 U C3' C 74.817 0.22 1 85 7 7 U C4' C 82.842 0.22 1 86 7 7 U C5 C 103.010 0.22 1 87 7 7 U C5' C 66.973 0.22 1 88 7 7 U C6 C 141.447 0.22 1 89 7 7 U N1 N 143.700 0.10 1 90 8 8 U H1' H 6.172 0.09 1 91 8 8 U H2' H 4.725 0.09 1 92 8 8 U H3' H 4.703 0.09 1 93 8 8 U H4' H 4.585 0.09 1 94 8 8 U H5 H 5.999 0.09 1 95 8 8 U H5' H 4.331 0.09 2 96 8 8 U H5'' H 4.366 0.09 2 97 8 8 U H6 H 7.962 0.09 1 98 8 8 U C1' C 89.205 0.22 1 99 8 8 U C2' C 72.765 0.22 1 100 8 8 U C3' C 74.378 0.22 1 101 8 8 U C4' C 82.387 0.22 1 102 8 8 U C5 C 102.866 0.22 1 103 8 8 U C5' C 65.860 0.22 1 104 8 8 U C6 C 141.744 0.22 1 105 8 8 U N1 N 144.600 0.10 1 106 9 9 G H1' H 5.800 0.09 1 107 9 9 G H2' H 4.961 0.09 1 108 9 9 G H3' H 4.496 0.09 1 109 9 9 G H4' H 4.510 0.09 1 110 9 9 G H5' H 4.588 0.09 2 111 9 9 G H5'' H 4.214 0.09 2 112 9 9 G H8 H 8.179 0.09 1 113 9 9 G C1' C 91.896 0.22 1 114 9 9 G C2' C 72.028 0.22 1 115 9 9 G C3' C 70.682 0.22 1 116 9 9 G C4' C 80.613 0.22 1 117 9 9 G C5' C 63.601 0.22 1 118 9 9 G C8 C 135.810 0.22 1 119 9 9 G N9 N 167.900 0.10 1 120 10 10 U H1' H 5.616 0.09 1 121 10 10 U H2' H 3.787 0.09 1 122 10 10 U H3' H 4.603 0.09 1 123 10 10 U H4' H 4.411 0.09 1 124 10 10 U H5 H 5.293 0.09 1 125 10 10 U H5' H 4.487 0.09 2 126 10 10 U H5'' H 4.127 0.09 2 127 10 10 U H6 H 7.994 0.09 1 128 10 10 U C1' C 91.331 0.22 1 129 10 10 U C2' C 73.059 0.22 1 130 10 10 U C3' C 70.427 0.22 1 131 10 10 U C4' C 80.600 0.22 1 132 10 10 U C5 C 99.625 0.22 1 133 10 10 U C5' C 61.717 0.22 1 134 10 10 U C6 C 140.610 0.22 1 135 10 10 U N1 N 148.500 0.10 1 136 11 11 C H1' H 5.799 0.09 1 137 11 11 C H2' H 4.415 0.09 1 138 11 11 C H3' H 4.668 0.09 1 139 11 11 C H4' H 4.385 0.09 1 140 11 11 C H5 H 5.851 0.09 1 141 11 11 C H5' H 4.400 0.09 2 142 11 11 C H5'' H 4.084 0.09 2 143 11 11 C H6 H 7.874 0.09 1 144 11 11 C C1' C 88.842 0.22 1 145 11 11 C C2' C 72.613 0.22 1 146 11 11 C C3' C 72.434 0.22 1 147 11 11 C C4' C 80.442 0.22 1 148 11 11 C C5 C 95.721 0.22 1 149 11 11 C C5' C 63.198 0.22 1 150 11 11 C C6 C 140.612 0.22 1 151 12 12 C H1' H 5.546 0.09 1 152 12 12 C H2' H 4.631 0.09 1 153 12 12 C H3' H 4.023 0.09 1 154 12 12 C H4' H 4.502 0.09 1 155 12 12 C H5 H 5.237 0.09 1 156 12 12 C H5' H 4.607 0.09 2 157 12 12 C H5'' H 4.232 0.09 2 158 12 12 C H6 H 7.534 0.09 1 159 12 12 C C1' C 91.981 0.22 1 160 12 12 C C2' C 73.357 0.22 1 161 12 12 C C3' C 70.976 0.22 1 162 12 12 C C4' C 79.889 0.22 1 163 12 12 C C5 C 95.514 0.22 1 164 12 12 C C5' C 62.614 0.22 1 165 12 12 C C6 C 139.032 0.22 1 166 12 12 C N1 N 151.700 0.10 1 167 13 13 U H1' H 5.616 0.09 1 168 13 13 U H2' H 4.171 0.09 1 169 13 13 U H3' H 4.448 0.09 1 170 13 13 U H4' H 4.314 0.09 1 171 13 13 U H5 H 5.592 0.09 1 172 13 13 U H5' H 4.433 0.09 2 173 13 13 U H5'' H 4.095 0.09 2 174 13 13 U H6 H 7.853 0.09 1 175 13 13 U C1' C 91.189 0.22 1 176 13 13 U C2' C 73.064 0.22 1 177 13 13 U C3' C 69.117 0.22 1 178 13 13 U C4' C 79.585 0.22 1 179 13 13 U C5 C 102.576 0.22 1 180 13 13 U C5' C 61.713 0.22 1 181 13 13 U C6 C 138.014 0.22 1 182 13 13 U N1 N 146.100 0.10 1 183 14 14 U H1' H 5.504 0.09 1 184 14 14 U H2' H 4.906 0.09 1 185 14 14 U H3' H 4.507 0.09 1 186 14 14 U H4' H 4.198 0.09 1 187 14 14 U H5 H 5.363 0.09 1 188 14 14 U H5' H 4.547 0.09 2 189 14 14 U H5'' H 4.052 0.09 2 190 14 14 U H6 H 7.535 0.09 1 191 14 14 U C1' C 91.810 0.22 1 192 14 14 U C2' C 72.023 0.22 1 193 14 14 U C3' C 69.583 0.22 1 194 14 14 U C4' C 79.268 0.22 1 195 14 14 U C5 C 100.268 0.22 1 196 14 14 U C5' C 61.875 0.22 1 197 14 14 U C6 C 139.690 0.22 1 198 14 14 U N1 N 148.700 0.10 1 199 15 15 U H1' H 5.397 0.09 1 200 15 15 U H2' H 4.191 0.09 1 201 15 15 U H3' H 4.333 0.09 1 202 15 15 U H4' H 4.226 0.09 1 203 15 15 U H5 H 5.743 0.09 1 204 15 15 U H5' H 4.255 0.09 2 205 15 15 U H5'' H 4.020 0.09 2 206 15 15 U H6 H 7.686 0.09 1 207 15 15 U C1' C 92.105 0.22 1 208 15 15 U C2' C 73.053 0.22 1 209 15 15 U C3' C 68.902 0.22 1 210 15 15 U C4' C 80.041 0.22 1 211 15 15 U C5 C 101.513 0.22 1 212 15 15 U C5' C 61.003 0.22 1 213 15 15 U C6 C 140.385 0.22 1 214 15 15 U N1 N 146.500 0.10 1 215 16 16 A H1' H 6.325 0.09 1 216 16 16 A H2 H 8.396 0.09 1 217 16 16 A H2' H 4.243 0.09 1 218 16 16 A H3' H 5.095 0.09 1 219 16 16 A H4' H 4.311 0.09 1 220 16 16 A H5' H 4.309 0.09 2 221 16 16 A H5'' H 4.042 0.09 2 222 16 16 A H8 H 8.230 0.09 1 223 16 16 A C1' C 90.623 0.22 1 224 16 16 A C2 C 153.092 0.22 1 225 16 16 A C2' C 74.379 0.22 1 226 16 16 A C3' C 69.426 0.22 1 227 16 16 A C4' C 80.928 0.22 1 228 16 16 A C5' C 61.572 0.22 1 229 16 16 A C8 C 140.319 0.22 1 230 16 16 A N9 N 172.900 0.10 1 231 17 17 A H1' H 6.346 0.09 1 232 17 17 A H2 H 8.319 0.09 1 233 17 17 A H2' H 5.139 0.09 1 234 17 17 A H3' H 4.971 0.09 1 235 17 17 A H4' H 4.504 0.09 1 236 17 17 A H8 H 8.464 0.09 1 237 17 17 A C1' C 87.634 0.22 1 238 17 17 A C2 C 153.123 0.22 1 239 17 17 A C2' C 73.179 0.22 1 240 17 17 A C3' C 77.622 0.22 1 241 17 17 A C4' C 84.891 0.22 1 242 17 17 A C8 C 141.026 0.22 1 243 18 18 U H1' H 4.492 0.09 1 244 18 18 U H2' H 4.260 0.09 1 245 18 18 U H3' H 4.131 0.09 1 246 18 18 U H4' H 3.470 0.09 1 247 18 18 U H5 H 5.950 0.09 1 248 18 18 U H5' H 4.220 0.09 2 249 18 18 U H5'' H 3.892 0.09 2 250 18 18 U H6 H 7.236 0.09 1 251 18 18 U C1' C 92.297 0.22 1 252 18 18 U C2' C 71.872 0.22 1 253 18 18 U C3' C 71.860 0.22 1 254 18 18 U C4' C 78.684 0.22 1 255 18 18 U C5 C 102.366 0.22 1 256 18 18 U C5' C 64.691 0.22 1 257 18 18 U C6 C 139.423 0.22 1 258 19 19 G H1' H 5.897 0.09 1 259 19 19 G H2' H 4.948 0.09 1 260 19 19 G H3' H 4.769 0.09 1 261 19 19 G H4' H 4.446 0.09 1 262 19 19 G H5' H 4.497 0.09 2 263 19 19 G H5'' H 4.143 0.09 2 264 19 19 G H8 H 7.900 0.09 1 265 19 19 G C1' C 89.308 0.22 1 266 19 19 G C2' C 73.642 0.22 1 267 19 19 G C3' C 69.933 0.22 1 268 19 19 G C4' C 79.136 0.22 1 269 19 19 G C5' C 62.150 0.22 1 270 19 19 G C8 C 134.273 0.22 1 271 19 19 G N9 N 172.500 0.10 1 272 20 20 G H1' H 5.470 0.09 1 273 20 20 G H2' H 4.413 0.09 1 274 20 20 G H3' H 4.062 0.09 1 275 20 20 G H4' H 4.572 0.09 1 276 20 20 G H5' H 4.087 0.09 2 277 20 20 G H5'' H 4.260 0.09 2 278 20 20 G H8 H 7.182 0.09 1 279 20 20 G C1' C 90.961 0.22 1 280 20 20 G C2' C 72.618 0.22 1 281 20 20 G C3' C 71.874 0.22 1 282 20 20 G C4' C 80.088 0.22 1 283 20 20 G C5' C 66.460 0.22 1 284 20 20 G C8 C 134.407 0.22 1 285 20 20 G N9 N 169.000 0.10 1 286 21 21 U H1' H 5.571 0.09 1 287 21 21 U H2' H 4.606 0.09 1 288 21 21 U H3' H 4.393 0.09 1 289 21 21 U H4' H 4.446 0.09 1 290 21 21 U H5 H 4.900 0.09 1 291 21 21 U H5' H 4.644 0.09 2 292 21 21 U H5'' H 4.127 0.09 2 293 21 21 U H6 H 7.662 0.09 1 294 21 21 U C1' C 91.359 0.22 1 295 21 21 U C2' C 72.647 0.22 1 296 21 21 U C3' C 69.352 0.22 1 297 21 21 U C4' C 80.025 0.22 1 298 21 21 U C5 C 99.158 0.22 1 299 21 21 U C5' C 61.556 0.22 1 300 21 21 U C6 C 140.313 0.22 1 301 21 21 U N1 N 148.700 0.10 1 302 22 22 C H1' H 5.580 0.09 1 303 22 22 C H2' H 4.593 0.09 1 304 22 22 C H3' H 4.441 0.09 1 305 22 22 C H4' H 4.435 0.09 1 306 22 22 C H5 H 5.835 0.09 1 307 22 22 C H5' H 4.525 0.09 2 308 22 22 C H5'' H 4.159 0.09 2 309 22 22 C H6 H 8.123 0.09 1 310 22 22 C C1' C 90.877 0.22 1 311 22 22 C C2' C 73.491 0.22 1 312 22 22 C C3' C 69.378 0.22 1 313 22 22 C C4' C 79.275 0.22 1 314 22 22 C C5 C 95.993 0.22 1 315 22 22 C C5' C 61.704 0.22 1 316 22 22 C C6 C 138.710 0.22 1 317 22 22 C N1 N 152.400 0.10 1 318 23 23 C H1' H 5.576 0.09 1 319 23 23 C H2' H 4.320 0.09 1 320 23 23 C H3' H 4.651 0.09 1 321 23 23 C H4' H 4.404 0.09 1 322 23 23 C H5 H 5.771 0.09 1 323 23 23 C H5' H 4.612 0.09 2 324 23 23 C H5'' H 4.163 0.09 2 325 23 23 C H6 H 8.021 0.09 1 326 23 23 C C1' C 91.201 0.22 1 327 23 23 C C2' C 72.475 0.22 1 328 23 23 C C3' C 69.507 0.22 1 329 23 23 C C4' C 79.418 0.22 1 330 23 23 C C5 C 96.462 0.22 1 331 23 23 C C5' C 61.562 0.22 1 332 23 23 C C6 C 137.945 0.22 1 333 23 23 C N1 N 150.680 0.10 1 334 24 24 A H1' H 5.822 0.09 1 335 24 24 A H2 H 7.27 0.09 1 336 24 24 A H2' H 4.701 0.09 1 337 24 24 A H3' H 4.872 0.09 1 338 24 24 A H4' H 4.502 0.09 1 339 24 24 A H5' H 4.652 0.09 2 340 24 24 A H5'' H 4.197 0.09 2 341 24 24 A H8 H 8.312 0.09 1 342 24 24 A C1' C 89.796 0.22 1 343 24 24 A C2 C 150.220 0.22 1 344 24 24 A C2' C 73.073 0.22 1 345 24 24 A C3' C 69.864 0.22 1 346 24 24 A C4' C 79.270 0.22 1 347 24 24 A C5' C 62.009 0.22 1 348 24 24 A C8 C 137.355 0.22 1 349 24 24 A N9 N 171.500 0.10 1 350 25 25 G H1' H 5.620 0.09 1 351 25 25 G H2' H 4.532 0.09 1 352 25 25 G H3' H 4.400 0.09 1 353 25 25 G H4' H 4.450 0.09 1 354 25 25 G H5' H 4.524 0.09 2 355 25 25 G H5'' H 4.108 0.09 2 356 25 25 G H8 H 7.312 0.09 1 357 25 25 G C1' C 89.980 0.22 1 358 25 25 G C2' C 72.775 0.22 1 359 25 25 G C3' C 69.943 0.22 1 360 25 25 G C4' C 79.417 0.22 1 361 25 25 G C5' C 62.172 0.22 1 362 25 25 G C8 C 132.929 0.22 1 363 25 25 G N9 N 170.200 0.10 1 364 26 26 U H1' H 5.454 0.09 1 365 26 26 U H2' H 4.084 0.09 1 366 26 26 U H3' H 4.505 0.09 1 367 26 26 U H4' H 4.381 0.09 1 368 26 26 U H5 H 5.476 0.09 1 369 26 26 U H5' H 4.511 0.09 2 370 26 26 U H5'' H 4.068 0.09 2 371 26 26 U H6 H 7.689 0.09 1 372 26 26 U C1' C 91.615 0.22 1 373 26 26 U C2' C 73.356 0.22 1 374 26 26 U C3' C 69.357 0.22 1 375 26 26 U C4' C 80.031 0.22 1 376 26 26 U C5 C 101.591 0.22 1 377 26 26 U C5' C 61.420 0.22 1 378 26 26 U C6 C 137.789 0.22 1 379 26 26 U N1 N 145.500 0.10 1 380 27 27 C H1' H 6.230 0.09 1 381 27 27 C H2' H 4.693 0.09 1 382 27 27 C H3' H 5.043 0.09 1 383 27 27 C H4' H 4.408 0.09 1 384 27 27 C H5 H 5.722 0.09 1 385 27 27 C H5' H 4.606 0.09 2 386 27 27 C H5'' H 4.122 0.09 2 387 27 27 C H6 H 7.554 0.09 1 388 27 27 C C1' C 89.092 0.22 1 389 27 27 C C2' C 82.404 0.22 1 390 27 27 C C3' C 75.564 0.22 1 391 27 27 C C4' C 82.811 0.22 1 392 27 27 C C5 C 96.489 0.22 1 393 27 27 C C5' C 63.194 0.22 1 394 27 27 C C6 C 140.378 0.22 1 395 27 27 C N1 N 150.800 0.10 1 stop_ save_