data_15856 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of the d3'-hairpin including the exon binding site 1 (EBS1) of the group II intron Sc.ai5(gamma) ; _BMRB_accession_number 15856 _BMRB_flat_file_name bmr15856.str _Entry_type original _Submission_date 2008-07-04 _Accession_date 2008-07-04 _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 Kruschel Daniela . . 2 Sigel Roland 'K. O.' . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 221 "13C chemical shifts" 77 "15N chemical shifts" 10 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-10-13 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 15857 'NMR data related to NMR solution structure of the d3'-hairpin including EBS1 and IBS1 of the group II intron Sc.ai5(gamma)' 15858 'NMR data related to NMR solution structure of the exon/intron binding site 1 (EBS1/IBS1) of the group II intron Sc.ai5(gamma)' 15859 'NMR data related to NMR solution structure of the d3'-stem closed by a GAAA tetraloop of the group II intron Sc.ai5(gamma)' 5962 'NMR data related to solution structure of domain 5 from the ai5(gamma) group II intron' 6756 'NMR data related to solution structure of domain 6 from the ai5(gamma)group II intron' stop_ _Original_release_date 2009-10-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the 5'-splice site of a group II intron ribozyme' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kruschel Daniela . . 2 Sigel Roland 'K. O.' . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 29-MER _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'RNA (29-MER)' $RNA_(29-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_RNA_(29-MER) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common RNA_(29-MER) _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 29 _Mol_residue_sequence ; GGAGUAUGUAUUGGCACUGA GCAUACUCC ; loop_ _Residue_seq_code _Residue_label 1 G 2 G 3 A 4 G 5 U 6 A 7 U 8 G 9 U 10 A 11 U 12 U 13 G 14 G 15 C 16 A 17 C 18 U 19 G 20 A 21 G 22 C 23 A 24 U 25 A 26 C 27 U 28 C 29 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 $RNA_(29-MER) 'baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae 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 $RNA_(29-MER) 'in vitro transcription' . Saccharomyces cerevisiae . . 'The sequence was synthesized in vitro using T7 polymerase and synthetic DNA oligonucleotides.' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $RNA_(29-MER) 0.4-1.2 mM 0.4 1.2 'natural abundance' 'potassium chloride' 10 mM . . 'natural abundance' EDTA 10 uM . . 'natural abundance' MgCl2 0-7 mM 0 7 'natural abundance' D2O 100 % . . '[U-100% 2H]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $RNA_(29-MER) 0.4-1.2 mM 0.4 1.2 'natural abundance' 'potassium chloride' 10 mM . . 'natural abundance' EDTA 10 uM . . 'natural abundance' MgCl2 0-8 mM 0 8 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . '[U-100% 2H]' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RNA_(29-MER) 0.6 mM '[selectively deuterated at 3',4',5',5'',5]' 'potassium chloride' 10 mM 'natural abundance' EDTA 10 uM 'natural abundance' D2O 100 % '[U-100% 2H]' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RNA_(29-MER) 0.7 mM '[U-100% 13C; U-100% 15N]' 'potassium chloride' 10 mM 'natural abundance' EDTA 10 uM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '[U-100% 2H]' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RNA_(29-MER) 0.7 mM '[U-100% 13C; U-100% 15N]' 'potassium chloride' 10 mM 'natural abundance' EDTA 10 uM 'natural abundance' 'Pf1 phage' 25.6 mg/ml 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '[U-100% 2H]' stop_ save_ save_sample_6 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RNA_(29-MER) 1.0 mM '[U-100% 13C; U-100% 15N]' 'potassium chloride' 10 mM 'natural abundance' EDTA 10 uM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version '1.3, 2.0, 2.1' loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.1 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Vendor _Address _Electronic_address 'Guntert, Braun and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNSSOLVE _Saveframe_category software _Name CNSSOLVE _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.16 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details 'equipped with a CRYO TXI (1H; 13C; 15N) with an actively shielded z-gradient coil' 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-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_4 save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_4 save_ save_2D_1H-13C_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_5 save_ save_2D_1H-15N_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_5 save_ save_2D_JNN_HNN-COSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D JNN HNN-COSY' _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 'ionic strength' 13.5 3.5 mM pD 6.8 0.1 pH pressure 1 . atm temperature 293 . K stop_ save_ save_sample_conditions_6 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 13.5 3.5 mM pD 6.8 0.1 pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_7 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 13.5 3.5 mM pD 6.8 0.1 pH pressure 1 . atm temperature 303 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 14 4 mM pD 6.65 0.15 pH pressure 1 . atm temperature 278 . K stop_ save_ save_sample_conditions_8 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 14 4 mM pD 6.65 0.15 pH pressure 1 . atm temperature 283 . K stop_ save_ save_sample_conditions_9 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 14 4 mM pD 6.65 0.15 pH pressure 1 . atm temperature 293 . K stop_ save_ save_sample_conditions_3 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 10 . mM pD 6.7 . pH pressure 1 . atm temperature 293 . K stop_ save_ save_sample_conditions_10 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 10 . mM pD 6.7 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_11 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 10 . mM pD 6.7 . pH pressure 1 . atm temperature 303 . K stop_ save_ save_sample_conditions_4 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 10 . mM pH 6.8 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_5 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 10 . mM pH 6.8 . pH pressure 1 . atm temperature 278 . 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 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-13C HSQC' '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'RNA (29-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 12.440 0.005 1 2 1 1 G H1' H 5.674 0.005 1 3 1 1 G H2' H 4.784 0.005 1 4 1 1 G H3' H 4.544 0.005 1 5 1 1 G H4' H 4.416 0.005 1 6 1 1 G H5'' H 4.114 0.005 1 7 1 1 G H8 H 7.979 0.005 1 8 1 1 G H21 H 7.653 0.005 1 9 1 1 G H22 H 5.645 0.005 1 10 1 1 G C1' C 88.6 0.05 1 11 1 1 G C8 C 136.2 0.05 1 12 1 1 G N1 N 146.9 0.05 1 13 2 2 G H1 H 12.093 0.005 1 14 2 2 G H1' H 5.760 0.005 1 15 2 2 G H2' H 4.545 0.005 1 16 2 2 G H3' H 4.418 0.005 1 17 2 2 G H4' H 4.450 0.005 1 18 2 2 G H5'' H 4.114 0.005 1 19 2 2 G H8 H 7.379 0.005 1 20 2 2 G H21 H 7.847 0.005 1 21 2 2 G H22 H 5.670 0.005 1 22 2 2 G C1' C 90.1 0.05 1 23 2 2 G C8 C 137.9 0.05 1 24 2 2 G N1 N 146.6 0.05 1 25 3 3 A H1' H 5.847 0.005 1 26 3 3 A H2 H 7.351 0.005 1 27 3 3 A H2' H 4.609 0.005 1 28 3 3 A H3' H 4.485 0.005 1 29 3 3 A H4' H 4.397 0.005 1 30 3 3 A H5' H 4.006 0.005 1 31 3 3 A H5'' H 3.936 0.005 1 32 3 3 A H8 H 7.604 0.005 1 33 3 3 A H61 H 8.031 0.005 1 34 3 3 A H62 H 6.710 0.005 1 35 3 3 A C1' C 88.4 0.05 1 36 3 3 A C2 C 150.5 0.05 1 37 4 4 G H1 H 13.049 0.005 1 38 4 4 G H1' H 5.406 0.005 1 39 4 4 G H2' H 4.279 0.005 1 40 4 4 G H3' H 4.182 0.005 1 41 4 4 G H4' H 4.324 0.005 1 42 4 4 G H5'' H 3.886 0.005 1 43 4 4 G H8 H 6.921 0.005 1 44 4 4 G H21 H 8.070 0.005 1 45 4 4 G H22 H 5.944 0.005 1 46 4 4 G C1' C 89.9 0.05 1 47 4 4 G C8 C 133.1 0.05 1 48 4 4 G N1 N 147.8 0.05 1 49 5 5 U H1' H 5.375 0.005 1 50 5 5 U H2' H 4.469 0.005 1 51 5 5 U H3 H 13.221 0.005 1 52 5 5 U H3' H 4.398 0.005 1 53 5 5 U H4' H 4.386 0.005 1 54 5 5 U H5 H 4.950 0.005 1 55 5 5 U H5'' H 3.937 0.005 1 56 5 5 U H6 H 7.534 0.005 1 57 5 5 U C1' C 90.9 0.05 1 58 5 5 U C5 C 100.3 0.05 1 59 5 5 U C6 C 139.6 0.05 1 60 5 5 U N3 N 161.5 0.05 1 61 6 6 A H1' H 5.847 0.005 1 62 6 6 A H2 H 6.888 0.005 1 63 6 6 A H2' H 4.357 0.005 1 64 6 6 A H3' H 4.500 0.005 1 65 6 6 A H4' H 4.421 0.005 1 66 6 6 A H5'' H 4.016 0.005 1 67 6 6 A H8 H 7.999 0.005 1 68 6 6 A H61 H 7.576 0.005 1 69 6 6 A H62 H 6.179 0.005 1 70 6 6 A C2 C 150.3 0.05 1 71 6 6 A C8 C 136.0 0.05 1 72 7 7 U H1' H 5.265 0.005 1 73 7 7 U H2' H 4.362 0.005 1 74 7 7 U H3 H 13.106 0.005 1 75 7 7 U H3' H 4.295 0.005 1 76 7 7 U H4' H 4.273 0.005 1 77 7 7 U H5 H 4.893 0.005 1 78 7 7 U H5'' H 3.942 0.005 1 79 7 7 U H6 H 7.438 0.005 1 80 7 7 U C1' C 90.3 0.05 1 81 7 7 U C5 C 100.2 0.05 1 82 7 7 U C6 C 138.5 0.05 1 83 7 7 U N3 N 161.6 0.05 1 84 8 8 G H1 H 12.426 0.005 1 85 8 8 G H1' H 5.596 0.005 1 86 8 8 G H2' H 4.387 0.005 1 87 8 8 G H3' H 4.293 0.005 1 88 8 8 G H8 H 7.434 0.005 1 89 8 8 G H21 H 7.571 0.005 1 90 8 8 G H22 H 5.668 0.005 1 91 8 8 G C1' C 88.4 0.05 1 92 8 8 G C8 C 138.0 0.05 1 93 8 8 G N1 N 147.3 0.05 1 94 9 9 U H1' H 5.444 0.005 1 95 9 9 U H2' H 4.064 0.005 1 96 9 9 U H3 H 11.701 0.005 1 97 9 9 U H3' H 4.408 0.005 1 98 9 9 U H5 H 5.261 0.005 1 99 9 9 U H6 H 7.481 0.005 1 100 9 9 U C1' C 91.3 0.05 1 101 9 9 U C5 C 101.6 0.05 1 102 9 9 U C6 C 134.6 0.05 1 103 9 9 U N3 N 157.8 0.05 1 104 10 10 A H1' H 5.858 0.005 1 105 10 10 A H2 H 7.691 0.005 1 106 10 10 A H2' H 4.530 0.005 1 107 10 10 A H3' H 4.471 0.005 1 108 10 10 A H4' H 4.371 0.005 1 109 10 10 A H5' H 4.175 0.005 1 110 10 10 A H5'' H 4.002 0.005 1 111 10 10 A H8 H 8.108 0.005 1 112 10 10 A C1' C 90.1 0.05 1 113 10 10 A C2 C 152.1 0.05 1 114 10 10 A C8 C 138.6 0.05 1 115 11 11 U H1' H 5.364 0.005 1 116 11 11 U H2' H 4.282 0.005 1 117 11 11 U H5 H 5.287 0.005 1 118 11 11 U H5'' H 3.968 0.005 1 119 11 11 U H6 H 7.547 0.005 1 120 11 11 U C1' C 90.1 0.05 1 121 11 11 U C5 C 101.5 0.05 1 122 11 11 U C6 C 140.2 0.05 1 123 12 12 U H1' H 5.479 0.005 1 124 12 12 U H2' H 4.122 0.005 1 125 12 12 U H3' H 4.367 0.005 1 126 12 12 U H4' H 4.180 0.005 1 127 12 12 U H5 H 5.513 0.005 1 128 12 12 U H5'' H 3.890 0.005 1 129 12 12 U H6 H 7.599 0.005 1 130 12 12 U C1' C 89.3 0.05 1 131 12 12 U C5 C 102.2 0.05 1 132 12 12 U C6 C 140.3 0.05 1 133 13 13 G H1' H 5.507 0.005 1 134 13 13 G H2' H 4.432 0.005 1 135 13 13 G H3' H 4.478 0.005 1 136 13 13 G H4' H 4.236 0.005 1 137 13 13 G H8 H 7.607 0.005 1 138 13 13 G C1' C 88.5 0.05 1 139 13 13 G C8 C 136.4 0.05 1 140 14 14 G H1' H 5.523 0.005 1 141 14 14 G H2' H 4.597 0.005 1 142 14 14 G H3' H 4.524 0.005 1 143 14 14 G H4' H 4.312 0.005 1 144 14 14 G H5'' H 3.972 0.005 1 145 14 14 G H8 H 7.668 0.005 1 146 14 14 G C1' C 87.4 0.05 1 147 14 14 G C8 C 136.7 0.05 1 148 15 15 C H1' H 5.623 0.005 1 149 15 15 C H2' H 4.108 0.005 1 150 15 15 C H3' H 4.379 0.005 1 151 15 15 C H4' H 4.075 0.005 1 152 15 15 C H5 H 5.595 0.005 1 153 15 15 C H5' H 3.912 0.005 1 154 15 15 C H5'' H 3.883 0.005 1 155 15 15 C H6 H 7.505 0.005 1 156 15 15 C C1' C 88.4 0.05 1 157 15 15 C C5 C 96.2 0.05 1 158 15 15 C C6 C 140.2 0.05 1 159 16 16 A H1' H 5.786 0.005 1 160 16 16 A H2 H 7.818 0.005 1 161 16 16 A H2' H 4.556 0.005 1 162 16 16 A H3' H 4.365 0.005 1 163 16 16 A H4' H 4.386 0.005 1 164 16 16 A H5' H 4.081 0.005 1 165 16 16 A H5'' H 3.947 0.005 1 166 16 16 A H8 H 8.070 0.005 1 167 16 16 A C1' C 88.0 0.05 1 168 16 16 A C2 C 152.3 0.05 1 169 16 16 A C8 C 138.6 0.05 1 170 17 17 C H1' H 5.602 0.005 1 171 17 17 C H2' H 4.260 0.005 1 172 17 17 C H3' H 4.203 0.005 1 173 17 17 C H5 H 5.646 0.005 1 174 17 17 C H5'' H 3.957 0.005 1 175 17 17 C H6 H 7.485 0.005 1 176 17 17 C C1' C 90.0 0.05 1 177 17 17 C C5 C 96.1 0.05 1 178 17 17 C C6 C 140.7 0.05 1 179 18 18 U H1' H 5.670 0.005 1 180 18 18 U H2' H 4.188 0.005 1 181 18 18 U H3' H 4.446 0.005 1 182 18 18 U H4' H 4.238 0.005 1 183 18 18 U H5 H 5.617 0.005 1 184 18 18 U H5'' H 3.979 0.005 1 185 18 18 U H6 H 7.590 0.005 1 186 18 18 U C1' C 88.5 0.05 1 187 18 18 U C5 C 102.5 0.05 1 188 18 18 U C6 C 141.0 0.05 1 189 19 19 G H1' H 5.465 0.005 1 190 19 19 G H2' H 4.534 0.005 1 191 19 19 G H3' H 4.282 0.005 1 192 19 19 G H4' H 3.957 0.005 1 193 19 19 G H5'' H 3.738 0.005 1 194 19 19 G H8 H 7.624 0.005 1 195 19 19 G C1' C 88.9 0.05 1 196 19 19 G C8 C 136.2 0.05 1 197 20 20 A H1' H 5.842 0.005 1 198 20 20 A H2 H 7.785 0.005 1 199 20 20 A H2' H 4.595 0.005 1 200 20 20 A H3' H 4.414 0.005 1 201 20 20 A H4' H 4.341 0.005 1 202 20 20 A H5'' H 3.972 0.005 1 203 20 20 A H8 H 7.867 0.005 1 204 20 20 A C1' C 90.0 0.05 1 205 20 20 A C8 C 138.0 0.05 1 206 20 20 A C2 C 151.8 0.05 1 207 21 21 G H1 H 10.688 0.005 1 208 21 21 G H1' H 5.391 0.005 1 209 21 21 G H2' H 4.451 0.005 1 210 21 21 G H3' H 4.244 0.005 1 211 21 21 G H8 H 7.395 0.005 1 212 21 21 G H21 H 7.582 0.005 1 213 21 21 G H22 H 6.031 0.005 1 214 21 21 G C1' C 90.2 0.05 1 215 21 21 G C8 C 133.3 0.05 1 216 21 21 G N1 N 144.2 0.05 1 217 22 22 C H1' H 5.207 0.005 1 218 22 22 C H2' H 4.253 0.005 1 219 22 22 C H3' H 4.400 0.005 1 220 22 22 C H4' H 4.345 0.005 1 221 22 22 C H5 H 5.255 0.005 1 222 22 22 C H6 H 7.509 0.005 1 223 22 22 C H41 H 7.993 0.005 1 224 22 22 C H42 H 6.625 0.005 1 225 22 22 C C1' C 90.9 0.05 1 226 22 22 C C5 C 95.0 0.05 1 227 22 22 C C6 C 138.8 0.05 1 228 23 23 A H1' H 5.779 0.005 1 229 23 23 A H2 H 7.140 0.005 1 230 23 23 A H2' H 4.326 0.005 1 231 23 23 A H3' H 4.554 0.005 1 232 23 23 A H4' H 4.341 0.005 1 233 23 23 A H5'' H 3.974 0.005 1 234 23 23 A H8 H 7.871 0.005 1 235 23 23 A H61 H 7.563 0.005 1 236 23 23 A H62 H 6.154 0.005 1 237 23 23 A C1' C 90.2 0.05 1 238 23 23 A C2 C 150.3 0.05 1 239 23 23 A C8 C 136.8 0.05 1 240 24 24 U H1' H 5.302 0.005 1 241 24 24 U H2' H 4.239 0.005 1 242 24 24 U H3 H 12.924 0.005 1 243 24 24 U H3' H 4.342 0.005 1 244 24 24 U H4' H 4.399 0.005 1 245 24 24 U H5 H 4.950 0.005 1 246 24 24 U H6 H 7.512 0.005 1 247 24 24 U C1' C 90.3 0.05 1 248 24 24 U C5 C 100.0 0.05 1 249 24 24 U C6 C 140.3 0.05 1 250 24 24 U N3 N 161.1 0.05 1 251 25 25 A H1' H 5.842 0.005 1 252 25 25 A H2 H 6.984 0.005 1 253 25 25 A H2' H 4.378 0.005 1 254 25 25 A H3' H 4.526 0.005 1 255 25 25 A H5'' H 4.028 0.005 1 256 25 25 A H8 H 7.995 0.005 1 257 25 25 A H61 H 7.604 0.005 1 258 25 25 A H62 H 6.150 0.005 1 259 25 25 A C1' C 88.3 0.05 1 260 25 25 A C2 C 150.6 0.05 1 261 25 25 A C8 C 137.0 0.05 1 262 26 26 C H1' H 5.210 0.005 1 263 26 26 C H2' H 4.032 0.005 1 264 26 26 C H3' H 4.202 0.005 1 265 26 26 C H4' H 4.126 0.005 1 266 26 26 C H5 H 5.051 0.005 1 267 26 26 C H5'' H 3.910 0.005 1 268 26 26 C H6 H 7.385 0.005 1 269 26 26 C H41 H 8.048 0.005 1 270 26 26 C H42 H 6.717 0.005 1 271 26 26 C C1' C 91.0 0.05 1 272 26 26 C C5 C 94.4 0.05 1 273 26 26 C C6 C 134.2 0.05 1 274 27 27 U H1' H 5.380 0.005 1 275 27 27 U H2' H 4.341 0.005 1 276 27 27 U H3 H 13.784 0.005 1 277 27 27 U H3' H 4.368 0.005 1 278 27 27 U H4' H 4.261 0.005 1 279 27 27 U H5 H 5.165 0.005 1 280 27 27 U H5'' H 3.911 0.005 1 281 27 27 U H6 H 7.751 0.005 1 282 27 27 U C1' C 89.8 0.05 1 283 27 27 U C5 C 100.4 0.05 1 284 27 27 U C6 C 139.8 0.05 1 285 27 27 U N3 N 162.4 0.05 1 286 28 28 C H1' H 5.439 0.005 1 287 28 28 C H2' H 4.060 0.005 1 288 28 28 C H3' H 4.309 0.005 1 289 28 28 C H4' H 4.249 0.005 1 290 28 28 C H5 H 5.478 0.005 1 291 28 28 C H5'' H 3.915 0.005 1 292 28 28 C H6 H 7.762 0.005 1 293 28 28 C H41 H 8.027 0.005 1 294 28 28 C H42 H 6.704 0.005 1 295 28 28 C C1' C 90.0 0.05 1 296 28 28 C C5 C 94.6 0.05 1 297 28 28 C C6 C 138.9 0.05 1 298 29 29 C H1' H 5.566 0.005 1 299 29 29 C H2' H 3.828 0.005 1 300 29 29 C H3' H 3.856 0.005 1 301 29 29 C H4' H 4.011 0.005 1 302 29 29 C H5 H 5.319 0.005 1 303 29 29 C H6 H 7.503 0.005 1 304 29 29 C H41 H 8.023 0.005 1 305 29 29 C H42 H 6.654 0.005 1 306 29 29 C C1' C 90.0 0.05 1 307 29 29 C C5 C 95.3 0.05 1 308 29 29 C C6 C 138.2 0.05 1 stop_ save_