data_17292 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the A730 loop of the Neurospora VS ribozyme ; _BMRB_accession_number 17292 _BMRB_flat_file_name bmr17292.str _Entry_type new _Submission_date 2010-11-11 _Accession_date 2010-11-11 _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 Desjardins Genevieve . . 2 Bonneau Eric . . 3 Girard Nicolas . . 4 Boisbouvier Jerome . . 5 Legault Pascale . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 232 "13C chemical shifts" 173 "15N chemical shifts" 91 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-06-01 update BMRB 'update entry citation' 2011-01-27 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR structure of the A730 loop of the Neurospora VS ribozyme: insights into the formation of the active site.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21266483 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Desjardins Genevieve . . 2 Bonneau Eric . . 3 Girard Nicolas . . 4 Boisbouvier Jerome . . 5 Legault Pascale . . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_name_full 'Nucleic acids research' _Journal_volume 39 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4427 _Page_last 4437 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 26-MER _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'RNA (26-MER)' $VS_ribozyme_SVI_RNA_(26-MER) 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_VS_ribozyme_SVI_RNA_(26-MER) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common VS_ribozyme_SVI_RNA_(26-MER) _Molecular_mass 8421.162 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 26 _Mol_residue_sequence ; GAGCUGCAGCACGAAAGUGA CGGCUC ; loop_ _Residue_seq_code _Residue_label 1 G 2 A 3 G 4 C 5 U 6 G 7 C 8 A 9 G 10 C 11 A 12 C 13 G 14 A 15 A 16 A 17 G 18 U 19 G 20 A 21 C 22 G 23 G 24 C 25 U 26 C stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Details $VS_ribozyme_SVI_RNA_(26-MER) Neurospora 5140 Eukaryota Fungi Neurospora . 'Varkud strain' 'from mitochondria of the Varkud strain of Neurospora' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name _Details $VS_ribozyme_SVI_RNA_(26-MER) 'enzymatic synthesis' . . . . 'single-stranded template for T7 RNA polymerase' . 'transcription with T7 RNA polymerase from a small DNA template' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '10 mM sodium cacodylate, pH 6.5, 50 mM KCl, 0.05 mM NaN3 and 5 mM MgCl2' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $VS_ribozyme_SVI_RNA_(26-MER) . mM 0.4 1.8 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' 'sodium cacodylate' 10 mM . . 'natural abundance' KCl 50 mM . . 'natural abundance' NaN3 0.05 mM . . 'natural abundance' MgCl2 5 mM . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '10 mM sodium cacodylate, pH 6.5, 50 mM KCl, 0.05 mM NaN3 and 5 mM MgCl2' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $VS_ribozyme_SVI_RNA_(26-MER) . mM 0.4 1.8 'natural abundance' D2O 100 % . . 'natural abundance' 'sodium cacodylate' 10 mM . . 'natural abundance' KCl 50 mM . . 'natural abundance' NaN3 0.05 mM . . 'natural abundance' MgCl2 5 mM . . 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '10 mM sodium cacodylate, pH 6.5, 50 mM KCl, 0.05 mM NaN3 and 5 mM MgCl2' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $VS_ribozyme_SVI_RNA_(26-MER) . mM 0.4 1.8 [U-15N] H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' 'sodium cacodylate' 10 mM . . 'natural abundance' KCl 50 mM . . 'natural abundance' NaN3 0.05 mM . . 'natural abundance' MgCl2 5 mM . . 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details '10 mM sodium cacodylate, pH 6.5, 50 mM KCl, 0.05 mM NaN3 and 5 mM MgCl2' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $VS_ribozyme_SVI_RNA_(26-MER) . mM 0.4 1.8 [U-15N] D2O 100 % . . 'natural abundance' 'sodium cacodylate' 10 mM . . 'natural abundance' KCl 50 mM . . 'natural abundance' NaN3 0.05 mM . . 'natural abundance' MgCl2 5 mM . . 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details '10 mM sodium cacodylate, pH 6.5, 50 mM KCl, 0.05 mM NaN3 and 5 mM MgCl2' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $VS_ribozyme_SVI_RNA_(26-MER) . mM 0.4 1.8 '[U-13C; U-15N]' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' 'sodium cacodylate' 10 mM . . 'natural abundance' KCl 50 mM . . 'natural abundance' NaN3 0.05 mM . . 'natural abundance' MgCl2 5 mM . . 'natural abundance' stop_ save_ save_sample_6 _Saveframe_category sample _Sample_type solution _Details '10 mM sodium cacodylate, pH 6.5, 50 mM KCl, 0.05 mM NaN3 and 5 mM MgCl2' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $VS_ribozyme_SVI_RNA_(26-MER) . mM 0.4 1.8 '[U-13C; U-15N]' D2O 100 % . . 'natural abundance' 'sodium cacodylate' 10 mM . . 'natural abundance' KCl 50 mM . . 'natural abundance' NaN3 0.05 mM . . 'natural abundance' MgCl2 5 mM . . 'natural abundance' stop_ save_ save_sample_7 _Saveframe_category sample _Sample_type solution _Details ; 10 mM sodium cacodylate, pH 6.5, 50 mM KCl, 0.05 mM NaN3 and 5 mM MgCl2 ~17 mg/mL Pf1 filamentous phage solution (ASLA biotech.) ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $VS_ribozyme_SVI_RNA_(26-MER) 0.4 mM [U-15N] H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' 'sodium cacodylate' 10 mM 'natural abundance' KCl 50 mM 'natural abundance' NaN3 0.05 mM 'natural abundance' MgCl2 5 mM 'natural abundance' 'Pf1 filamentous phage' 17 mg/mL 'natural abundance' stop_ save_ save_sample_8 _Saveframe_category sample _Sample_type solution _Details ; 10 mM sodium cacodylate, pH 6.5, 50 mM KCl, 0.05 mM NaN3 and 5 mM MgCl2 ~17 mg/mL Pf1 filamentous phage solution (ASLA biotech.) ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $VS_ribozyme_SVI_RNA_(26-MER) 0.4 mM '[U-13C; U-15N]' D2O 100 % 'natural abundance' 'sodium cacodylate' 10 mM 'natural abundance' KCl 50 mM 'natural abundance' NaN3 0.05 mM 'natural abundance' MgCl2 5 mM 'natural abundance' 'Pf1 filamentous phage' 17 mg/mL 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Module _Saveframe_category software _Name Module _Version 1.0 loop_ _Vendor _Address _Electronic_address (Module) . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' refinement stop_ _Details . save_ save_CURVES_+ _Saveframe_category software _Name CURVES_+ _Version . loop_ _Vendor _Address _Electronic_address '(CURVES) Lavery, R., Moakher, M., Maddocks, J.H., Petkeviciute, D. and Zakrzewska, K.' . . stop_ loop_ _Task 'structure analysis' stop_ _Details . save_ save_PyMol _Saveframe_category software _Name PyMol _Version . loop_ _Vendor _Address _Electronic_address 'PyMol (Schr dinger)' . . stop_ loop_ _Task 'structure display' 'structure analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-13C_CT-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C CT-HSQC' _Sample_label $sample_6 save_ save_2D_1H-13C_HMQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC' _Sample_label $sample_6 save_ save_2D_1H-15N_MQ-(HC)N(C)H_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N MQ-(HC)N(C)H' _Sample_label $sample_6 save_ save_3D_CT-HCCH-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CT-HCCH-COSY' _Sample_label $sample_6 save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_6 save_ save_3D_13C-edited_HMQC-NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-edited HMQC-NOESY' _Sample_label $sample_6 save_ save_1D_flip-back_watergate_1H_7 _Saveframe_category NMR_applied_experiment _Experiment_name '1D flip-back watergate 1H' _Sample_label $sample_1 save_ save_2D_flip-back_watergate_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D flip-back watergate NOESY' _Sample_label $sample_1 save_ save_2D_imino-_and_amino-optimized_2D_1H-15N_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D imino- and amino-optimized 2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_2D_H(NCCC)H_for_uracil_and_cytosine_residues_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D H(NCCC)H for uracil and cytosine residues' _Sample_label $sample_5 save_ save_2D_H(NC)-TOCSY-(C)H_for_guanosine_residues_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D H(NC)-TOCSY-(C)H for guanosine residues' _Sample_label $sample_5 save_ save_2D_(H)N(C)-TOCSY-(C)H_for_adenosine_residues_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (H)N(C)-TOCSY-(C)H for adenosine residues' _Sample_label $sample_5 save_ save_2D_1H-15N_CPMG-NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N CPMG-NOESY' _Sample_label $sample_3 save_ save_2D_1H_15N_HMQC_optimized_for_transfers_via_J=7.0_Hz_and_J=21_Hz_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H 15N HMQC optimized for transfers via J=7.0 Hz and J=21 Hz' _Sample_label $sample_4 save_ save_2D_HNN-COSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HNN-COSY' _Sample_label $sample_3 save_ save_2D_DQF_COSY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF COSY' _Sample_label $sample_2 save_ save_3D_HCCH-E.COSY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-E.COSY' _Sample_label $sample_6 save_ save_2D_imino-optimized_2D_1H-15N_HSQC_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D imino-optimized 2D 1H-15N HSQC' _Sample_label $sample_7 save_ save_Spin-state_selective_experiments_19 _Saveframe_category NMR_applied_experiment _Experiment_name 'Spin-state selective experiments' _Sample_label $sample_8 save_ save_Spin-state_selective_experiments_20 _Saveframe_category NMR_applied_experiment _Experiment_name 'Spin-state selective experiments' _Sample_label $sample_6 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'Buffer: 10 mM sodium cacodylate, pH 6.5, 50 mM KCl, 0.05 mM NaN3 and 5 mM MgCl2' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 273 . K pH 6.5 . pH pressure 1 . atm 'ionic strength' 55 . mM stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details '10 mM sodium cacodylate, pH 6.5, 50 mM KCl, 0.05 mM NaN3 and 5 mM MgCl2' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 273 . K pH 6.5 . pH pressure 1 . atm 'ionic strength' 55 . mM stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.00 internal direct cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 1.000000000 DSS C 13 'methyl protons' ppm 0.00 n/a indirect cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 0.251449530 DSS N 15 'methyl protons' ppm 0.00 n/a indirect cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 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 $NMRDraw stop_ loop_ _Experiment_label '2D 1H-13C HMQC' '2D 1H-15N MQ-(HC)N(C)H' '2D imino- and amino-optimized 2D 1H-15N HSQC' '2D (H)N(C)-TOCSY-(C)H for adenosine residues' '2D 1H 15N HMQC optimized for transfers via J=7.0 Hz and J=21 Hz' '2D HNN-COSY' stop_ loop_ _Sample_label $sample_6 $sample_3 $sample_5 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'RNA (26-MER)' _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 12.19 0.01 1 2 1 1 G H1' H 5.61 0.01 1 3 1 1 G H2' H 4.76 0.01 1 4 1 1 G H3' H 4.64 0.01 1 5 1 1 G H4' H 4.30 0.01 1 6 1 1 G H5' H 4.02 0.01 2 7 1 1 G H5'' H 3.91 0.01 2 8 1 1 G H8 H 7.99 0.01 1 9 1 1 G C1' C 92.6 0.40 1 10 1 1 G C2' C 75.1 0.40 1 11 1 1 G C3' C 75.5 0.40 1 12 1 1 G C4' C 84.6 0.40 1 13 1 1 G C5' C 62.2 0.40 1 14 1 1 G C8 C 138.8 0.40 1 15 1 1 G N1 N 145.9 0.10 1 16 1 1 G N7 N 231.3 0.20 1 17 1 1 G N9 N 169.7 0.20 1 18 2 2 A H1' H 6.06 0.01 1 19 2 2 A H2 H 7.59 0.01 1 20 2 2 A H2' H 4.70 0.01 1 21 2 2 A H3' H 4.81 0.01 1 22 2 2 A H4' H 4.58 0.01 1 23 2 2 A H5' H 4.63 0.01 2 24 2 2 A H5'' H 4.25 0.01 2 25 2 2 A H8 H 8.09 0.01 1 26 2 2 A C1' C 92.8 0.40 1 27 2 2 A C2 C 153.4 0.40 1 28 2 2 A C2' C 75.6 0.40 1 29 2 2 A C3' C 72.7 0.40 1 30 2 2 A C4' C 82.1 0.40 1 31 2 2 A C5' C 64.8 0.40 1 32 2 2 A C8 C 140.0 0.40 1 33 2 2 A N1 N 221.4 0.20 1 34 2 2 A N3 N 213.1 0.20 1 35 2 2 A N6 N 82.4 0.20 1 36 2 2 A N7 N 228.7 0.20 1 37 2 2 A N9 N 171.2 0.20 1 38 3 3 G H1 H 13.51 0.01 1 39 3 3 G H1' H 5.72 0.01 1 40 3 3 G H2' H 4.46 0.01 1 41 3 3 G H3' H 4.50 0.01 1 42 3 3 G H4' H 4.50 0.01 1 43 3 3 G H5' H 4.53 0.01 2 44 3 3 G H5'' H 4.13 0.01 2 45 3 3 G H8 H 7.38 0.01 1 46 3 3 G C1' C 92.5 0.40 1 47 3 3 G C2' C 75.4 0.40 1 48 3 3 G C3' C 72.7 0.40 1 49 3 3 G C4' C 81.8 0.40 1 50 3 3 G C5' C 65.3 0.40 1 51 3 3 G C8 C 135.8 0.40 1 52 3 3 G N1 N 148.2 0.10 1 53 3 3 G N2 N 75.6 0.10 1 54 3 3 G N7 N 233.7 0.20 1 55 3 3 G N9 N 169.7 0.20 1 56 4 4 C H1' H 5.54 0.01 1 57 4 4 C H2' H 4.62 0.01 1 58 4 4 C H3' H 4.31 0.01 1 59 4 4 C H4' H 4.45 0.01 1 60 4 4 C H5 H 5.16 0.01 1 61 4 4 C H5' H 4.55 0.01 2 62 4 4 C H5'' H 4.10 0.01 2 63 4 4 C H6 H 7.56 0.01 1 64 4 4 C H41 H 8.35 0.01 2 65 4 4 C H42 H 6.73 0.01 2 66 4 4 C C1' C 93.7 0.40 1 67 4 4 C C2' C 75.3 0.40 1 68 4 4 C C3' C 72.0 0.40 1 69 4 4 C C4' C 82.0 0.40 1 70 4 4 C C5 C 97.1 0.40 1 71 4 4 C C5' C 64.3 0.40 1 72 4 4 C C6 C 140.6 0.40 1 73 4 4 C N1 N 151.7 0.10 1 74 4 4 C N3 N 196.1 0.50 1 75 4 4 C N4 N 99.0 0.10 1 76 5 5 U H1' H 5.65 0.01 1 77 5 5 U H2' H 4.15 0.01 1 78 5 5 U H3 H 11.51 0.01 1 79 5 5 U H3' H 4.56 0.01 1 80 5 5 U H4' H 4.41 0.01 1 81 5 5 U H5 H 5.71 0.01 1 82 5 5 U H5' H 4.55 0.01 2 83 5 5 U H5'' H 4.11 0.01 2 84 5 5 U H6 H 7.83 0.01 1 85 5 5 U C1' C 94.7 0.40 1 86 5 5 U C2' C 75.5 0.40 1 87 5 5 U C3' C 73.0 0.40 1 88 5 5 U C4' C 82.8 0.40 1 89 5 5 U C5 C 105.9 0.40 1 90 5 5 U C5' C 65.2 0.40 1 91 5 5 U C6 C 141.3 0.40 1 92 5 5 U N1 N 146.1 0.10 1 93 5 5 U N3 N 158.0 0.10 1 94 6 6 G H1 H 13.08 0.01 1 95 6 6 G H1' H 5.68 0.01 1 96 6 6 G H2' H 4.15 0.01 1 97 6 6 G H3' H 4.85 0.01 1 98 6 6 G H4' H 4.38 0.01 1 99 6 6 G H5' H 4.52 0.01 2 100 6 6 G H5'' H 4.18 0.01 2 101 6 6 G H8 H 8.02 0.01 1 102 6 6 G C1' C 90.2 0.40 1 103 6 6 G C2' C 77.1 0.40 1 104 6 6 G C3' C 75.5 0.40 1 105 6 6 G C4' C 83.6 0.40 1 106 6 6 G C5' C 65.9 0.40 1 107 6 6 G C8 C 138.7 0.40 1 108 6 6 G N1 N 148.1 0.10 1 109 6 6 G N7 N 235.7 0.20 1 110 6 6 G N9 N 170.0 0.20 1 111 7 7 C H1' H 5.94 0.01 1 112 7 7 C H2' H 4.47 0.01 1 113 7 7 C H3' H 4.65 0.01 1 114 7 7 C H4' H 4.46 0.01 1 115 7 7 C H5 H 5.68 0.01 1 116 7 7 C H5' H 4.33 0.01 2 117 7 7 C H5'' H 4.25 0.01 2 118 7 7 C H6 H 7.83 0.01 1 119 7 7 C C1' C 92.4 0.40 1 120 7 7 C C2' C 76.2 0.40 1 121 7 7 C C3' C 74.5 0.40 1 122 7 7 C C4' C 83.1 0.40 1 123 7 7 C C5 C 98.3 0.40 1 124 7 7 C C5' C 66.0 0.40 1 125 7 7 C C6 C 142.7 0.40 1 126 7 7 C N1 N 152.6 0.10 1 127 8 8 A H1' H 6.18 0.01 1 128 8 8 A H2 H 8.24 0.01 1 129 8 8 A H2' H 4.74 0.01 1 130 8 8 A H3' H 4.98 0.01 1 131 8 8 A H4' H 4.65 0.01 1 132 8 8 A H5' H 4.37 0.01 2 133 8 8 A H5'' H 4.32 0.01 2 134 8 8 A H8 H 8.58 0.01 1 135 8 8 A H61 H 6.80 0.01 2 136 8 8 A H62 H 6.80 0.01 2 137 8 8 A C1' C 89.9 0.40 1 138 8 8 A C2 C 155.6 0.40 1 139 8 8 A C2' C 77.6 0.40 1 140 8 8 A C3' C 77.4 0.40 1 141 8 8 A C4' C 86.1 0.40 1 142 8 8 A C5' C 67.3 0.40 1 143 8 8 A C8 C 141.8 0.40 1 144 8 8 A N1 N 226.0 0.20 1 145 8 8 A N3 N 217.1 0.20 1 146 8 8 A N6 N 79.1 0.20 1 147 8 8 A N7 N 232.7 0.20 1 148 8 8 A N9 N 168.9 0.20 1 149 9 9 G H1' H 5.84 0.01 1 150 9 9 G H2' H 4.83 0.01 1 151 9 9 G H3' H 4.62 0.01 1 152 9 9 G H4' H 4.59 0.01 1 153 9 9 G H5' H 4.52 0.01 2 154 9 9 G H5'' H 4.37 0.01 2 155 9 9 G H8 H 8.05 0.01 1 156 9 9 G H21 H 6.07 0.01 2 157 9 9 G H22 H 6.07 0.01 2 158 9 9 G C1' C 93.1 0.40 1 159 9 9 G C2' C 75.4 0.40 1 160 9 9 G C3' C 74.0 0.40 1 161 9 9 G C4' C 83.4 0.40 1 162 9 9 G C5' C 66.5 0.40 1 163 9 9 G C8 C 139.2 0.40 1 164 9 9 G N2 N 71.8 0.10 1 165 9 9 G N7 N 233.1 0.20 1 166 9 9 G N9 N 169.8 0.20 1 167 10 10 C H1' H 5.53 0.01 1 168 10 10 C H2' H 4.45 0.01 1 169 10 10 C H3' H 4.72 0.01 1 170 10 10 C H4' H 4.54 0.01 1 171 10 10 C H5 H 5.25 0.01 1 172 10 10 C H5' H 4.55 0.01 2 173 10 10 C H5'' H 4.25 0.01 2 174 10 10 C H6 H 7.67 0.01 1 175 10 10 C H41 H 8.22 0.01 2 176 10 10 C H42 H 6.75 0.01 2 177 10 10 C C1' C 94.4 0.40 1 178 10 10 C C2' C 75.2 0.40 1 179 10 10 C C3' C 72.0 0.40 1 180 10 10 C C4' C 82.3 0.40 1 181 10 10 C C5 C 97.2 0.40 1 182 10 10 C C5' C 64.7 0.40 1 183 10 10 C C6 C 141.0 0.40 1 184 10 10 C N1 N 151.6 0.10 1 185 10 10 C N3 N 198.1 0.50 1 186 10 10 C N4 N 97.0 0.10 1 187 11 11 A H1' H 5.95 0.01 1 188 11 11 A H2 H 7.34 0.01 1 189 11 11 A H2' H 4.44 0.01 1 190 11 11 A H3' H 4.81 0.01 1 191 11 11 A H4' H 4.55 0.01 1 192 11 11 A H5' H 4.63 0.01 2 193 11 11 A H5'' H 4.26 0.01 2 194 11 11 A H8 H 8.14 0.01 1 195 11 11 A C1' C 92.7 0.40 1 196 11 11 A C2 C 153.3 0.40 1 197 11 11 A C2' C 75.6 0.40 1 198 11 11 A C3' C 72.2 0.40 1 199 11 11 A C4' C 81.9 0.40 1 200 11 11 A C5' C 64.7 0.40 1 201 11 11 A C8 C 139.6 0.40 1 202 11 11 A N1 N 220.9 0.20 1 203 11 11 A N3 N 213.3 0.20 1 204 11 11 A N6 N 83.8 0.20 1 205 11 11 A N7 N 230.3 0.20 1 206 11 11 A N9 N 171.3 0.20 1 207 12 12 C H1' H 5.54 0.01 1 208 12 12 C H2' H 4.30 0.01 1 209 12 12 C H3' H 4.47 0.01 1 210 12 12 C H4' H 4.53 0.01 1 211 12 12 C H5 H 5.10 0.01 1 212 12 12 C H5' H 4.55 0.01 2 213 12 12 C H5'' H 4.13 0.01 2 214 12 12 C H6 H 7.38 0.01 1 215 12 12 C H41 H 8.11 0.01 2 216 12 12 C H42 H 6.54 0.01 2 217 12 12 C C1' C 93.0 0.40 1 218 12 12 C C2' C 75.9 0.40 1 219 12 12 C C3' C 71.9 0.40 1 220 12 12 C C4' C 82.3 0.40 1 221 12 12 C C5 C 97.5 0.40 1 222 12 12 C C5' C 64.3 0.40 1 223 12 12 C C6 C 139.4 0.40 1 224 12 12 C N1 N 150.7 0.10 1 225 12 12 C N3 N 195.4 0.50 1 226 12 12 C N4 N 99.2 0.10 1 227 13 13 G H1 H 10.54 0.01 1 228 13 13 G H1' H 5.74 0.01 1 229 13 13 G H2' H 4.33 0.01 1 230 13 13 G H3' H 4.70 0.01 1 231 13 13 G H4' H 4.40 0.01 1 232 13 13 G H5' H 4.44 0.01 2 233 13 13 G H5'' H 4.16 0.01 2 234 13 13 G H8 H 7.44 0.01 1 235 13 13 G C1' C 93.7 0.40 1 236 13 13 G C2' C 75.8 0.40 1 237 13 13 G C3' C 71.7 0.40 1 238 13 13 G C4' C 81.9 0.40 1 239 13 13 G C5' C 64.3 0.40 1 240 13 13 G C8 C 136.1 0.40 1 241 13 13 G N1 N 145.5 0.10 1 242 13 13 G N2 N 75.8 0.10 1 243 13 13 G N7 N 230.1 0.20 1 244 14 14 A H1' H 5.67 0.01 1 245 14 14 A H2 H 7.74 0.01 1 246 14 14 A H2' H 4.77 0.01 1 247 14 14 A H3' H 4.44 0.01 1 248 14 14 A H4' H 4.22 0.01 1 249 14 14 A H5' H 4.30 0.01 2 250 14 14 A H5'' H 3.95 0.01 2 251 14 14 A H8 H 8.33 0.01 1 252 14 14 A H61 H 6.37 0.01 2 253 14 14 A H62 H 6.37 0.01 2 254 14 14 A C1' C 93.1 0.40 1 255 14 14 A C2 C 154.0 0.40 1 256 14 14 A C2' C 75.5 0.40 1 257 14 14 A C3' C 72.5 0.40 1 258 14 14 A C4' C 83.0 0.40 1 259 14 14 A C5' C 63.7 0.40 1 260 14 14 A C8 C 142.1 0.40 1 261 14 14 A N1 N 224.5 0.20 1 262 14 14 A N3 N 215.9 0.20 1 263 14 14 A N6 N 78.8 0.20 1 264 14 14 A N7 N 228.4 0.20 1 265 14 14 A N9 N 169.9 0.20 1 266 15 15 A H1' H 5.39 0.01 1 267 15 15 A H2 H 7.70 0.01 1 268 15 15 A H2' H 4.37 0.01 1 269 15 15 A H3' H 4.56 0.01 1 270 15 15 A H4' H 4.35 0.01 1 271 15 15 A H5' H 4.26 0.01 2 272 15 15 A H5'' H 3.96 0.01 2 273 15 15 A H8 H 7.89 0.01 1 274 15 15 A H61 H 6.35 0.01 2 275 15 15 A H62 H 6.35 0.01 2 276 15 15 A C1' C 93.1 0.40 1 277 15 15 A C2 C 154.4 0.40 1 278 15 15 A C2' C 75.6 0.40 1 279 15 15 A C3' C 73.0 0.40 1 280 15 15 A C4' C 82.8 0.40 1 281 15 15 A C5' C 64.4 0.40 1 282 15 15 A C8 C 139.9 0.40 1 283 15 15 A N1 N 227.3 0.20 1 284 15 15 A N3 N 214.7 0.20 1 285 15 15 A N6 N 80.4 0.20 1 286 15 15 A N7 N 225.9 0.20 1 287 15 15 A N9 N 170.4 0.20 1 288 16 16 A H1' H 5.99 0.01 1 289 16 16 A H2 H 8.21 0.01 1 290 16 16 A H2' H 4.55 0.01 1 291 16 16 A H3' H 4.90 0.01 1 292 16 16 A H4' H 4.45 0.01 1 293 16 16 A H5' H 4.64 0.01 2 294 16 16 A H5'' H 4.26 0.01 2 295 16 16 A H8 H 8.14 0.01 1 296 16 16 A C1' C 91.8 0.40 1 297 16 16 A C2 C 155.8 0.40 1 298 16 16 A C2' C 76.3 0.40 1 299 16 16 A C3' C 72.8 0.40 1 300 16 16 A C4' C 82.1 0.40 1 301 16 16 A C5' C 65.0 0.40 1 302 16 16 A C8 C 140.0 0.40 1 303 16 16 A N1 N 226.8 0.20 1 304 16 16 A N3 N 215.6 0.20 1 305 16 16 A N6 N 80.9 0.20 1 306 16 16 A N7 N 231.6 0.20 1 307 16 16 A N9 N 173.0 0.20 1 308 17 17 G H1 H 12.83 0.01 1 309 17 17 G H1' H 3.57 0.01 1 310 17 17 G H2' H 4.21 0.01 1 311 17 17 G H3' H 4.09 0.01 1 312 17 17 G H4' H 4.21 0.01 1 313 17 17 G H5' H 4.31 0.01 2 314 17 17 G H5'' H 4.21 0.01 2 315 17 17 G H8 H 7.98 0.01 1 316 17 17 G C1' C 93.4 0.40 1 317 17 17 G C2' C 74.5 0.40 1 318 17 17 G C3' C 74.6 0.40 1 319 17 17 G C4' C 82.7 0.40 1 320 17 17 G C5' C 69.4 0.40 1 321 17 17 G C8 C 137.7 0.40 1 322 17 17 G N1 N 147.2 0.10 1 323 17 17 G N2 N 75.3 0.10 1 324 17 17 G N7 N 232.0 0.20 1 325 17 17 G N9 N 169.5 0.20 1 326 18 18 U H1' H 5.54 0.01 1 327 18 18 U H2' H 4.63 0.01 1 328 18 18 U H3 H 13.97 0.01 1 329 18 18 U H3' H 4.31 0.01 1 330 18 18 U H4' H 4.45 0.01 1 331 18 18 U H5 H 5.04 0.01 1 332 18 18 U H5' H 4.57 0.01 2 333 18 18 U H5'' H 4.11 0.01 2 334 18 18 U H6 H 7.80 0.01 1 335 18 18 U C1' C 93.4 0.40 1 336 18 18 U C2' C 75.1 0.40 1 337 18 18 U C3' C 72.1 0.40 1 338 18 18 U C4' C 81.9 0.40 1 339 18 18 U C5 C 102.4 0.40 1 340 18 18 U C5' C 64.5 0.40 1 341 18 18 U C6 C 141.6 0.40 1 342 18 18 U N1 N 146.5 0.10 1 343 18 18 U N3 N 162.3 0.10 1 344 19 19 G H1 H 12.01 0.01 1 345 19 19 G H1' H 5.71 0.01 1 346 19 19 G H2' H 4.54 0.01 1 347 19 19 G H3' H 4.69 0.01 1 348 19 19 G H4' H 4.52 0.01 1 349 19 19 G H5' H 4.58 0.01 2 350 19 19 G H5'' H 4.19 0.01 2 351 19 19 G H8 H 7.71 0.01 1 352 19 19 G C1' C 92.5 0.40 1 353 19 19 G C2' C 75.5 0.40 1 354 19 19 G C3' C 73.1 0.40 1 355 19 19 G C4' C 82.0 0.40 1 356 19 19 G C5' C 65.1 0.40 1 357 19 19 G C8 C 136.6 0.40 1 358 19 19 G N1 N 146.8 0.10 1 359 19 19 G N2 N 74.7 0.10 1 360 19 19 G N7 N 234.2 0.20 1 361 20 20 A H1' H 5.92 0.01 1 362 20 20 A H2 H 7.88 0.01 1 363 20 20 A H2' H 4.66 0.01 1 364 20 20 A H3' H 4.57 0.01 1 365 20 20 A H4' H 4.56 0.01 1 366 20 20 A H5' H 4.63 0.01 2 367 20 20 A H5'' H 4.23 0.01 2 368 20 20 A H8 H 7.94 0.01 1 369 20 20 A C1' C 92.7 0.40 1 370 20 20 A C2 C 154.6 0.40 1 371 20 20 A C2' C 75.5 0.40 1 372 20 20 A C3' C 72.7 0.40 1 373 20 20 A C4' C 82.1 0.40 1 374 20 20 A C5' C 65.0 0.40 1 375 20 20 A C8 C 139.0 0.40 1 376 20 20 A N1 N 222.8 0.20 1 377 20 20 A N3 N 213.1 0.20 1 378 20 20 A N6 N 84.9 0.20 1 379 20 20 A N7 N 230.3 0.20 1 380 20 20 A N9 N 171.1 0.20 1 381 21 21 C H1' H 5.36 0.01 1 382 21 21 C H2' H 4.31 0.01 1 383 21 21 C H3' H 4.53 0.01 1 384 21 21 C H4' H 4.41 0.01 1 385 21 21 C H5 H 5.44 0.01 1 386 21 21 C H5' H 4.56 0.01 2 387 21 21 C H5'' H 4.15 0.01 2 388 21 21 C H6 H 7.64 0.01 1 389 21 21 C H41 H 8.50 0.01 2 390 21 21 C H42 H 6.81 0.01 2 391 21 21 C C1' C 93.1 0.40 1 392 21 21 C C2' C 75.7 0.40 1 393 21 21 C C3' C 72.1 0.40 1 394 21 21 C C4' C 81.8 0.40 1 395 21 21 C C5 C 98.6 0.40 1 396 21 21 C C5' C 64.3 0.40 1 397 21 21 C C6 C 139.7 0.40 1 398 21 21 C N1 N 150.8 0.10 1 399 21 21 C N3 N 197.7 0.50 1 400 21 21 C N4 N 99.6 0.10 1 401 22 22 G H1 H 10.70 0.01 1 402 22 22 G H1' H 5.75 0.01 1 403 22 22 G H2' H 4.64 0.01 1 404 22 22 G H3' H 4.58 0.01 1 405 22 22 G H4' H 4.52 0.01 1 406 22 22 G H5' H 4.49 0.01 2 407 22 22 G H5'' H 4.15 0.01 2 408 22 22 G H8 H 7.50 0.01 1 409 22 22 G H21 H 5.91 0.01 2 410 22 22 G H22 H 5.91 0.01 2 411 22 22 G C1' C 92.8 0.40 1 412 22 22 G C2' C 75.3 0.40 1 413 22 22 G C3' C 72.8 0.40 1 414 22 22 G C4' C 82.0 0.40 1 415 22 22 G C5' C 65.3 0.40 1 416 22 22 G C8 C 136.2 0.40 1 417 22 22 G N1 N 142.9 0.10 1 418 22 22 G N2 N 72.2 0.10 1 419 22 22 G N7 N 234.5 0.20 1 420 22 22 G N9 N 170.4 0.20 1 421 23 23 G H1 H 13.44 0.01 1 422 23 23 G H1' H 5.65 0.01 1 423 23 23 G H2' H 4.45 0.01 1 424 23 23 G H3' H 4.57 0.01 1 425 23 23 G H4' H 4.44 0.01 1 426 23 23 G H5' H 4.58 0.01 2 427 23 23 G H5'' H 4.13 0.01 2 428 23 23 G H8 H 7.33 0.01 1 429 23 23 G C1' C 92.8 0.40 1 430 23 23 G C2' C 75.3 0.40 1 431 23 23 G C3' C 72.5 0.40 1 432 23 23 G C4' C 82.2 0.40 1 433 23 23 G C5' C 64.5 0.40 1 434 23 23 G C8 C 136.0 0.40 1 435 23 23 G N1 N 148.5 0.10 1 436 23 23 G N2 N 76.5 0.10 1 437 23 23 G N7 N 233.6 0.20 1 438 23 23 G N9 N 169.9 0.20 1 439 24 24 C H1' H 5.55 0.01 1 440 24 24 C H2' H 4.39 0.01 1 441 24 24 C H3' H 4.48 0.01 1 442 24 24 C H4' H 4.44 0.01 1 443 24 24 C H5 H 5.25 0.01 1 444 24 24 C H5' H 4.58 0.01 2 445 24 24 C H5'' H 4.10 0.01 2 446 24 24 C H6 H 7.72 0.01 1 447 24 24 C H41 H 8.54 0.01 2 448 24 24 C H42 H 6.86 0.01 2 449 24 24 C C1' C 93.9 0.40 1 450 24 24 C C2' C 75.4 0.40 1 451 24 24 C C3' C 71.9 0.40 1 452 24 24 C C4' C 81.7 0.40 1 453 24 24 C C5 C 97.1 0.40 1 454 24 24 C C5' C 64.3 0.40 1 455 24 24 C C6 C 141.0 0.40 1 456 24 24 C N1 N 151.2 0.10 1 457 24 24 C N3 N 197.1 0.50 1 458 24 24 C N4 N 99.7 0.10 1 459 25 25 U H1' H 5.62 0.01 1 460 25 25 U H2' H 4.39 0.01 1 461 25 25 U H3 H 14.38 0.01 1 462 25 25 U H3' H 4.55 0.01 1 463 25 25 U H4' H 4.44 0.01 1 464 25 25 U H5 H 5.46 0.01 1 465 25 25 U H5' H 4.58 0.01 2 466 25 25 U H5'' H 4.12 0.01 2 467 25 25 U H6 H 7.97 0.01 1 468 25 25 U C1' C 93.9 0.40 1 469 25 25 U C2' C 75.4 0.40 1 470 25 25 U C3' C 72.1 0.40 1 471 25 25 U C4' C 81.8 0.40 1 472 25 25 U C5 C 103.3 0.40 1 473 25 25 U C5' C 64.3 0.40 1 474 25 25 U C6 C 142.2 0.40 1 475 25 25 U N1 N 146.9 0.10 1 476 25 25 U N3 N 162.7 0.10 1 477 26 26 C H1' H 5.85 0.01 1 478 26 26 C H2' H 4.04 0.01 1 479 26 26 C H3' H 4.21 0.01 1 480 26 26 C H4' H 4.22 0.01 1 481 26 26 C H5 H 5.73 0.01 1 482 26 26 C H5' H 4.56 0.01 2 483 26 26 C H5'' H 4.11 0.01 2 484 26 26 C H6 H 7.81 0.01 1 485 26 26 C H41 H 8.22 0.01 2 486 26 26 C H42 H 6.95 0.01 2 487 26 26 C C1' C 92.9 0.40 1 488 26 26 C C2' C 77.5 0.40 1 489 26 26 C C3' C 69.7 0.40 1 490 26 26 C C4' C 83.3 0.40 1 491 26 26 C C5 C 98.0 0.40 1 492 26 26 C C5' C 65.2 0.40 1 493 26 26 C C6 C 142.1 0.40 1 494 26 26 C N1 N 152.9 0.10 1 495 26 26 C N3 N 197.4 0.50 1 496 26 26 C N4 N 97.3 0.10 1 stop_ save_