data_18503 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of the kappa-zeta region of S.cerevisiae group II intron ai5(gamma) ; _BMRB_accession_number 18503 _BMRB_flat_file_name bmr18503.str _Entry_type original _Submission_date 2012-06-05 _Accession_date 2012-06-05 _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 Donghi Daniela . . 2 Pechlaner Maria . . 3 Finazzo Cinzia . . 4 Knobloch Bernd . . 5 Sigel Roland K.O. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 550 "13C chemical shifts" 312 "15N chemical shifts" 95 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-20 update BMRB 'update entry citation' 2013-02-14 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The structural stabilization of the three-way junction by Mg(II) represents the first step in the folding of a group II intron.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23275550 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Donghi Daniela . . 2 Pechlaner Maria . . 3 Finazzo Cinzia . . 4 Knobloch Bernd . . 5 Sigel Roland K.O. . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_name_full 'Nucleic acids research' _Journal_volume 41 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2489 _Page_last 2504 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'RNA (49-MER)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'RNA (49-MER)' $RNA_(49-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_(49-MER) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common RNA_(49-MER) _Molecular_mass 15800.554 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 49 _Mol_residue_sequence ; GGAAUAUGCUCAACGAAAGU GAAUCAGCUUCGGCUGAGAG CUAAGUUCC ; loop_ _Residue_seq_code _Residue_label 1 G 2 G 3 A 4 A 5 U 6 A 7 U 8 G 9 C 10 U 11 C 12 A 13 A 14 C 15 G 16 A 17 A 18 A 19 G 20 U 21 G 22 A 23 A 24 U 25 C 26 A 27 G 28 C 29 U 30 U 31 C 32 G 33 G 34 C 35 U 36 G 37 A 38 G 39 A 40 G 41 C 42 U 43 A 44 A 45 G 46 U 47 U 48 C 49 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_(49-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_type _Vector_name _Details $RNA_(49-MER) 'cell free synthesis' . cell "free synthesis (using T7 polymerase)" . 'linear DNA template' . 'sequence occurs naturally in S.cerevisiae and was synthesized in vitro using T7 polymerase and synthetic DNA oligonucleotides' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_D1kz_wt_d2o _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RNA_(49-MER) 0.3-1.0 mM 'natural abundance' 'potassium chloride' 60 mM 'natural abundance' EDTA 10 uM 'natural abundance' 'magnesium chloride' 0-12 mM 'natural abundance' stop_ save_ save_D1kz_deut_d2o _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RNA_(49-MER) 0.3-1.0 mM '[3',4',5',5 ,5-D5]' 'potassium chloride' 60 mM 'natural abundance' EDTA 10 uM 'natural abundance' 'magnesium chloride' 0-12 mM 'natural abundance' stop_ save_ save_D1kz_lab_d2o _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RNA_(49-MER) 0.3-1 mM '[100% 13C; 100% 15N]' 'potassium chloride' 60 mM 'natural abundance' EDTA 10 uM 'natural abundance' 'magnesium chloride' 0-12 mM 'natural abundance' stop_ save_ save_D1kz_wt_h2o _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RNA_(49-MER) 0.3-1.0 mM 'natural abundance' 'potassium chloride' 60 mM 'natural abundance' EDTA 10 uM 'natural abundance' 'magnesium chloride' 0-12 mM 'natural abundance' stop_ save_ save_D1kz_lab_h2o _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RNA_(49-MER) 0.3-1.0 mM '[U-100% 13C; U-100% 15N]' 'potassium chloride' 60 mM 'natural abundance' EDTA 10 uM 'natural abundance' 'magnesium chloride' 0-12 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak integration' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.30 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_AV-700 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details 'TXI z-axis pulsed field gradient CryoProbe' save_ save_AV-600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'TCI z-gradient CryoProbe' save_ save_AV-900 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details 'TCI z-gradient CryoProbe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $D1kz_wt_d2o save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $D1kz_wt_d2o save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $D1kz_deut_d2o save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $D1kz_wt_h2o save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $D1kz_lab_h2o save_ save_2D_1H-13C_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $D1kz_lab_d2o save_ save_3D_1H-13C_NOESY_aliphatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $D1kz_wt_d2o save_ save_2D_JNN_HNN_COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D JNN HNN COSY' _Sample_label $D1kz_lab_h2o save_ save_2D_1H-15N_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $D1kz_lab_d2o save_ ####################### # Sample conditions # ####################### save_300K_d2o _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 60 . mM pD 6.7 0.2 pH pressure 1 . atm temperature 300 . K stop_ save_ save_275-285K_h2o _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 60 . mM pH 6.7 0.2 pH pressure 1 . atm temperature 280 5 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_DSS _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 external 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_chem_shifts_withoutMg _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $D1kz_wt_d2o $D1kz_wt_h2o $D1kz_lab_h2o $D1kz_lab_d2o stop_ _Sample_conditions_label $300K_d2o _Chem_shift_reference_set_label $DSS _Mol_system_component_name 'RNA (49-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 12.774 0.005 1 2 1 1 G H1' H 5.811 0.005 1 3 1 1 G H2' H 4.923 0.005 1 4 1 1 G H3' H 4.701 0.005 1 5 1 1 G H4' H 4.512 0.005 1 6 1 1 G H5' H 4.307 0.005 1 7 1 1 G H5'' H 4.153 0.005 1 8 1 1 G H8 H 8.104 0.005 1 9 1 1 G C1' C 91.725 0.05 1 10 1 1 G C2' C 75.167 0.05 1 11 1 1 G C3' C 74.186 0.05 1 12 1 1 G C4' C 83.482 0.05 1 13 1 1 G C5' C 65.483 0.05 1 14 1 1 G C8 C 138.952 0.05 1 15 1 1 G N1 N 147.285 0.05 1 16 1 1 G N7 N 232.651 0.05 1 17 2 2 G H1 H 12.368 0.005 1 18 2 2 G H1' H 5.882 0.005 1 19 2 2 G H2' H 4.678 0.005 1 20 2 2 G H3' H 4.607 0.005 1 21 2 2 G H4' H 4.532 0.005 1 22 2 2 G H5' H 4.503 0.005 1 23 2 2 G H5'' H 4.229 0.005 1 24 2 2 G H8 H 7.490 0.005 1 25 2 2 G C1' C 92.785 0.05 1 26 2 2 G C2' C 75.401 0.05 1 27 2 2 G C3' C 72.890 0.05 1 28 2 2 G C4' C 82.205 0.05 1 29 2 2 G C5' C 65.637 0.05 1 30 2 2 G C8 C 136.716 0.05 1 31 2 2 G N1 N 146.922 0.05 1 32 2 2 G N7 N 234.250 0.05 1 33 3 3 A H1' H 5.929 0.005 1 34 3 3 A H2 H 7.220 0.005 1 35 3 3 A H2' H 4.665 0.005 1 36 3 3 A H3' H 4.635 0.005 1 37 3 3 A H5' H 4.608 0.005 1 38 3 3 A H5'' H 4.143 0.005 1 39 3 3 A H8 H 7.724 0.005 1 40 3 3 A C1' C 92.900 0.05 1 41 3 3 A C2 C 153.032 0.05 1 42 3 3 A C2' C 75.550 0.05 1 43 3 3 A C3' C 72.933 0.05 1 44 3 3 A C5' C 65.304 0.05 1 45 3 3 A C8 C 139.361 0.05 1 46 3 3 A N1 N 221.180 0.05 1 47 3 3 A N3 N 212.757 0.05 1 48 3 3 A N7 N 230.310 0.05 1 49 4 4 A H1' H 5.839 0.005 1 50 4 4 A H2 H 7.828 0.005 1 51 4 4 A H2' H 4.505 0.005 1 52 4 4 A H3' H 4.380 0.005 1 53 4 4 A H4' H 4.483 0.005 1 54 4 4 A H5'' H 4.081 0.005 1 55 4 4 A H8 H 7.543 0.005 1 56 4 4 A C1' C 92.892 0.05 1 57 4 4 A C2 C 153.945 0.05 1 58 4 4 A C2' C 75.317 0.05 1 59 4 4 A C3' C 72.795 0.05 1 60 4 4 A C8 C 138.938 0.05 1 61 4 4 A N1 N 222.507 0.05 1 62 4 4 A N3 N 213.716 0.05 1 63 4 4 A N7 N 231.502 0.05 1 64 5 5 U H1' H 5.364 0.005 1 65 5 5 U H2' H 4.238 0.005 1 66 5 5 U H3 H 11.569 0.005 1 67 5 5 U H3' H 4.475 0.005 1 68 5 5 U H4' H 4.362 0.005 1 69 5 5 U H5 H 5.190 0.005 1 70 5 5 U H5'' H 4.082 0.005 1 71 5 5 U H6 H 7.394 0.005 1 72 5 5 U C1' C 92.886 0.05 1 73 5 5 U C2' C 75.679 0.05 1 74 5 5 U C3' C 73.329 0.05 1 75 5 5 U C4' C 82.745 0.05 1 76 5 5 U C5 C 104.091 0.05 1 77 5 5 U C6 C 140.318 0.05 1 78 5 5 U N3 N 157.477 0.05 1 79 6 6 A H1' H 5.864 0.005 1 80 6 6 A H2 H 7.401 0.005 1 81 6 6 A H2' H 4.581 0.005 1 82 6 6 A H3' H 4.766 0.005 1 83 6 6 A H4' H 4.543 0.005 1 84 6 6 A H5' H 4.369 0.005 1 85 6 6 A H5'' H 4.141 0.005 1 86 6 6 A H8 H 8.112 0.005 1 87 6 6 A C1' C 90.106 0.05 1 88 6 6 A C2 C 154.603 0.05 1 89 6 6 A C2' C 75.327 0.05 1 90 6 6 A C4' C 84.749 0.05 1 91 6 6 A C8 C 141.158 0.05 1 92 6 6 A N1 N 224.575 0.05 1 93 6 6 A N3 N 215.853 0.05 1 94 6 6 A N7 N 232.608 0.05 1 95 7 7 U H1' H 5.563 0.005 1 96 7 7 U H2' H 4.514 0.005 1 97 7 7 U H5 H 5.617 0.005 1 98 7 7 U H5'' H 4.217 0.005 1 99 7 7 U H6 H 7.780 0.005 1 100 7 7 U C1' C 92.536 0.05 1 101 7 7 U C2' C 75.365 0.05 1 102 7 7 U C5 C 104.659 0.05 1 103 7 7 U C6 C 142.871 0.05 1 104 8 8 G H1 H 13.123 0.005 1 105 8 8 G H1' H 5.382 0.005 1 106 8 8 G H2' H 4.496 0.005 1 107 8 8 G H3' H 4.420 0.005 1 108 8 8 G H5'' H 4.083 0.005 1 109 8 8 G H8 H 7.622 0.005 1 110 8 8 G C1' C 92.133 0.05 1 111 8 8 G C2' C 75.402 0.05 1 112 8 8 G C8 C 136.979 0.05 1 113 8 8 G N1 N 148.412 0.05 1 114 8 8 G N7 N 233.575 0.05 1 115 9 9 C H1' H 5.483 0.005 1 116 9 9 C H2' H 4.419 0.005 1 117 9 9 C H3' H 4.369 0.005 1 118 9 9 C H5 H 5.266 0.005 1 119 9 9 C H5'' H 4.084 0.005 1 120 9 9 C H6 H 7.587 0.005 1 121 9 9 C H41 H 8.627 0.005 1 122 9 9 C H42 H 6.912 0.005 1 123 9 9 C C1' C 94.235 0.05 1 124 9 9 C C3' C 72.355 0.05 1 125 9 9 C C5 C 97.210 0.05 1 126 9 9 C C6 C 141.342 0.05 1 127 10 10 U H1' H 5.562 0.005 1 128 10 10 U H2' H 4.435 0.005 1 129 10 10 U H3 H 14.326 0.005 1 130 10 10 U H3' H 4.479 0.005 1 131 10 10 U H5 H 5.383 0.005 1 132 10 10 U H6 H 7.890 0.005 1 133 10 10 U C1' C 94.017 0.05 1 134 10 10 U C3' C 73.203 0.05 1 135 10 10 U C5 C 103.153 0.05 1 136 10 10 U C6 C 141.977 0.05 1 137 11 11 C H1' H 5.760 0.005 1 138 11 11 C H2' H 4.320 0.005 1 139 11 11 C H5 H 5.646 0.005 1 140 11 11 C H6 H 7.772 0.005 1 141 11 11 C C1' C 92.590 0.05 1 142 11 11 C C5 C 98.103 0.05 1 143 11 11 C C6 C 141.965 0.05 1 144 12 12 A H1' H 5.872 0.005 1 145 12 12 A H2 H 7.967 0.005 1 146 12 12 A H2' H 4.565 0.005 1 147 12 12 A H8 H 7.819 0.005 1 148 12 12 A C1' C 91.460 0.05 1 149 12 12 A C2 C 155.029 0.05 1 150 12 12 A N1 N 223.987 0.05 1 151 12 12 A N3 N 216.531 0.05 1 152 13 13 A H1' H 5.409 0.005 1 153 13 13 A H2 H 7.808 0.005 1 154 13 13 A H2' H 4.408 0.005 1 155 13 13 A H3' H 4.502 0.005 1 156 13 13 A H8 H 7.932 0.005 1 157 13 13 A C2 C 154.603 0.05 1 158 13 13 A C2' C 75.398 0.05 1 159 13 13 A C3' C 73.273 0.05 1 160 13 13 A C8 C 139.874 0.05 1 161 13 13 A N1 N 223.606 0.05 1 162 13 13 A N3 N 214.034 0.05 1 163 14 14 C H1' H 5.451 0.005 1 164 14 14 C H2' H 4.295 0.005 1 165 14 14 C H3' H 4.280 0.005 1 166 14 14 C H4' H 4.329 0.005 1 167 14 14 C H5 H 5.079 0.005 1 168 14 14 C H5' H 4.401 0.005 1 169 14 14 C H5'' H 4.044 0.005 1 170 14 14 C H6 H 7.209 0.005 1 171 14 14 C H41 H 8.096 0.005 1 172 14 14 C H42 H 6.752 0.005 1 173 14 14 C C1' C 93.734 0.05 1 174 14 14 C C2' C 75.727 0.05 1 175 14 14 C C3' C 72.624 0.05 1 176 14 14 C C4' C 82.031 0.05 1 177 14 14 C C5 C 97.512 0.05 1 178 14 14 C C6 C 140.190 0.05 1 179 15 15 G H1 H 10.550 0.005 1 180 15 15 G H1' H 5.629 0.005 1 181 15 15 G H2' H 4.478 0.005 1 182 15 15 G H3' H 4.658 0.005 1 183 15 15 G H4' H 4.436 0.005 1 184 15 15 G H5'' H 4.080 0.005 1 185 15 15 G H8 H 7.589 0.005 1 186 15 15 G C1' C 92.386 0.05 1 187 15 15 G C2' C 75.351 0.05 1 188 15 15 G C4' C 81.843 0.05 1 189 15 15 G C8 C 137.001 0.05 1 190 15 15 G N1 N 146.103 0.05 1 191 15 15 G N7 N 237.013 0.05 1 192 16 16 A H1' H 5.727 0.005 1 193 16 16 A H2 H 7.849 0.005 1 194 16 16 A H2' H 4.727 0.005 1 195 16 16 A H3' H 4.514 0.005 1 196 16 16 A H4' H 4.235 0.005 1 197 16 16 A H5' H 3.979 0.005 1 198 16 16 A H5'' H 4.176 0.005 1 199 16 16 A H8 H 8.307 0.005 1 200 16 16 A C1' C 91.220 0.05 1 201 16 16 A C2 C 154.520 0.05 1 202 16 16 A C2' C 75.974 0.05 1 203 16 16 A C3' C 74.559 0.05 1 204 16 16 A C4' C 83.896 0.05 1 205 16 16 A C5' C 65.538 0.05 1 206 16 16 A C8 C 142.121 0.05 1 207 16 16 A N1 N 224.780 0.05 1 208 16 16 A N3 N 216.212 0.05 1 209 16 16 A N7 N 230.254 0.05 1 210 17 17 A H1' H 5.499 0.005 1 211 17 17 A H2 H 7.841 0.005 1 212 17 17 A H2' H 4.470 0.005 1 213 17 17 A H3' H 4.601 0.005 1 214 17 17 A H4' H 4.303 0.005 1 215 17 17 A H5'' H 3.966 0.005 1 216 17 17 A H8 H 7.974 0.005 1 217 17 17 A C1' C 91.616 0.05 1 218 17 17 A C2 C 154.534 0.05 1 219 17 17 A C2' C 75.813 0.05 1 220 17 17 A C4' C 83.728 0.05 1 221 17 17 A C5' C 65.213 0.05 1 222 17 17 A C8 C 140.739 0.05 1 223 17 17 A N1 N 225.633 0.05 1 224 17 17 A N3 N 215.754 0.05 1 225 17 17 A N7 N 228.718 0.05 1 226 18 18 A H1' H 5.952 0.005 1 227 18 18 A H2 H 8.057 0.005 1 228 18 18 A H2' H 4.646 0.005 1 229 18 18 A H3' H 5.002 0.005 1 230 18 18 A H4' H 4.426 0.005 1 231 18 18 A H5' H 4.600 0.005 1 232 18 18 A H5'' H 4.296 0.005 1 233 18 18 A H8 H 8.174 0.005 1 234 18 18 A C1' C 91.744 0.05 1 235 18 18 A C2 C 155.207 0.05 1 236 18 18 A C2' C 76.509 0.05 1 237 18 18 A C3' C 74.655 0.05 1 238 18 18 A C4' C 82.929 0.05 1 239 18 18 A C8 C 141.246 0.05 1 240 18 18 A N1 N 226.038 0.05 1 241 18 18 A N3 N 217.276 0.05 1 242 18 18 A N7 N 230.994 0.05 1 243 19 19 G H1 H 12.901 0.005 1 244 19 19 G H2' H 4.241 0.005 1 245 19 19 G H3' H 4.428 0.005 1 246 19 19 G H4' H 4.259 0.005 1 247 19 19 G H5' H 4.276 0.005 1 248 19 19 G H5'' H 4.261 0.005 1 249 19 19 G H8 H 7.747 0.005 1 250 19 19 G C4' C 83.044 0.05 1 251 19 19 G C5' C 68.704 0.05 1 252 19 19 G C8 C 137.616 0.05 1 253 19 19 G N7 N 234.762 0.05 1 254 20 20 U H1' H 5.645 0.005 1 255 20 20 U H2' H 4.375 0.005 1 256 20 20 U H3' H 4.321 0.005 1 257 20 20 U H5 H 5.090 0.005 1 258 20 20 U H6 H 7.442 0.005 1 259 20 20 U C1' C 92.530 0.05 1 260 20 20 U C2' C 75.780 0.05 1 261 20 20 U C3' C 74.901 0.05 1 262 20 20 U C5 C 103.718 0.05 1 263 20 20 U C6 C 141.223 0.05 1 264 21 21 G H1' H 5.555 0.005 1 265 21 21 G H2' H 4.541 0.005 1 266 21 21 G H8 H 7.688 0.005 1 267 21 21 G C1' C 92.137 0.05 1 268 21 21 G C2' C 75.851 0.05 1 269 21 21 G C8 C 137.589 0.05 1 270 21 21 G N7 N 237.178 0.05 1 271 22 22 A H1' H 5.703 0.005 1 272 22 22 A H2 H 7.764 0.005 1 273 22 22 A H2' H 4.552 0.005 1 274 22 22 A H8 H 7.974 0.005 1 275 22 22 A C1' C 92.397 0.05 1 276 22 22 A C2 C 154.617 0.05 1 277 22 22 A C8 C 140.848 0.05 1 278 22 22 A N1 N 223.906 0.05 1 279 22 22 A N3 N 215.788 0.05 1 280 22 22 A N7 N 230.194 0.05 1 281 23 23 A H1' H 5.825 0.005 1 282 23 23 A H2 H 7.921 0.005 1 283 23 23 A H2' H 4.559 0.005 1 284 23 23 A H8 H 7.954 0.005 1 285 23 23 A C1' C 91.754 0.05 1 286 23 23 A C2 C 154.673 0.05 1 287 23 23 A C8 C 140.436 0.05 1 288 23 23 A N1 N 225.590 0.05 1 289 24 24 U H1' H 5.540 0.005 1 290 24 24 U H2' H 4.489 0.005 1 291 24 24 U H3 H 13.344 0.005 1 292 24 24 U H5 H 5.571 0.005 1 293 24 24 U H5'' H 4.215 0.005 1 294 24 24 U H6 H 7.792 0.005 1 295 24 24 U C1' C 93.913 0.05 1 296 24 24 U C5 C 104.309 0.05 1 297 25 25 C H1' H 5.618 0.005 1 298 25 25 C H2' H 4.527 0.005 1 299 25 25 C H3' H 4.580 0.005 1 300 25 25 C H4' H 4.524 0.005 1 301 25 25 C H5 H 5.743 0.005 1 302 25 25 C H5'' H 4.213 0.005 1 303 25 25 C H6 H 7.907 0.005 1 304 25 25 C H41 H 8.319 0.005 1 305 25 25 C H42 H 7.002 0.005 1 306 25 25 C C1' C 93.886 0.05 1 307 25 25 C C3' C 72.866 0.05 1 308 25 25 C C4' C 83.160 0.05 1 309 25 25 C C5 C 98.039 0.05 1 310 25 25 C C6 C 141.850 0.05 1 311 26 26 A H1' H 5.897 0.005 1 312 26 26 A H2 H 6.954 0.005 1 313 26 26 A H2' H 4.621 0.005 1 314 26 26 A H3' H 4.749 0.005 1 315 26 26 A H4' H 4.525 0.005 1 316 26 26 A H5'' H 4.196 0.005 1 317 26 26 A H8 H 8.068 0.005 1 318 26 26 A C1' C 92.639 0.05 1 319 26 26 A C2 C 152.505 0.05 1 320 26 26 A C2' C 75.355 0.05 1 321 26 26 A C3' C 73.031 0.05 1 322 26 26 A C8 C 139.614 0.05 1 323 26 26 A N1 N 220.310 0.05 1 324 26 26 A N3 N 213.086 0.05 1 325 26 26 A N7 N 230.613 0.05 1 326 27 27 G H1 H 13.445 0.005 1 327 27 27 G H1' H 5.658 0.005 1 328 27 27 G H2' H 4.427 0.005 1 329 27 27 G H3' H 4.453 0.005 1 330 27 27 G H4' H 4.487 0.005 1 331 27 27 G H5' H 4.521 0.005 1 332 27 27 G H5'' H 4.081 0.005 1 333 27 27 G H8 H 7.315 0.005 1 334 27 27 G C1' C 92.417 0.05 1 335 27 27 G C2' C 75.350 0.05 1 336 27 27 G C3' C 72.588 0.05 1 337 27 27 G C4' C 82.006 0.05 1 338 27 27 G C5' C 65.442 0.05 1 339 27 27 G C8 C 135.719 0.05 1 340 27 27 G N1 N 148.331 0.05 1 341 27 27 G N7 N 234.413 0.05 1 342 28 28 C H1' H 5.481 0.005 1 343 28 28 C H2' H 4.461 0.005 1 344 28 28 C H3' H 4.229 0.005 1 345 28 28 C H4' H 4.401 0.005 1 346 28 28 C H5 H 5.143 0.005 1 347 28 28 C H5'' H 4.038 0.005 1 348 28 28 C H6 H 7.397 0.005 1 349 28 28 C H41 H 8.569 0.005 1 350 28 28 C H42 H 6.994 0.005 1 351 28 28 C C1' C 93.859 0.05 1 352 28 28 C C2' C 75.420 0.05 1 353 28 28 C C3' C 71.902 0.05 1 354 28 28 C C4' C 81.636 0.05 1 355 28 28 C C5 C 97.257 0.05 1 356 28 28 C C5' C 64.674 0.05 1 357 28 28 C C6 C 140.325 0.05 1 358 29 29 U H1' H 5.675 0.005 1 359 29 29 U H2' H 3.793 0.005 1 360 29 29 U H3 H 11.790 0.005 1 361 29 29 U H3' H 4.526 0.005 1 362 29 29 U H4' H 4.368 0.005 1 363 29 29 U H5 H 5.714 0.005 1 364 29 29 U H5' H 4.502 0.005 1 365 29 29 U H5'' H 4.082 0.005 1 366 29 29 U H6 H 7.759 0.005 1 367 29 29 U C1' C 94.431 0.05 1 368 29 29 U C2' C 75.933 0.05 1 369 29 29 U C3' C 73.261 0.05 1 370 29 29 U C4' C 82.170 0.05 1 371 29 29 U C5 C 105.058 0.05 1 372 29 29 U C5' C 64.066 0.05 1 373 29 29 U C6 C 140.664 0.05 1 374 29 29 U N3 N 159.994 0.05 1 375 30 30 U H1' H 6.106 0.005 1 376 30 30 U H2' H 4.677 0.005 1 377 30 30 U H3' H 4.026 0.005 1 378 30 30 U H4' H 4.484 0.005 1 379 30 30 U H5 H 5.861 0.005 1 380 30 30 U H5' H 4.240 0.005 1 381 30 30 U H5'' H 4.028 0.005 1 382 30 30 U H6 H 8.031 0.005 1 383 30 30 U C1' C 89.189 0.05 1 384 30 30 U C2' C 74.583 0.05 1 385 30 30 U C3' C 77.731 0.05 1 386 30 30 U C4' C 86.957 0.05 1 387 30 30 U C5 C 105.484 0.05 1 388 30 30 U C5' C 67.749 0.05 1 389 30 30 U C6 C 144.684 0.05 1 390 31 31 C H1' H 5.961 0.005 1 391 31 31 C H2' H 4.101 0.005 1 392 31 31 C H3' H 4.485 0.005 1 393 31 31 C H4' H 3.797 0.005 1 394 31 31 C H5 H 6.130 0.005 1 395 31 31 C H5' H 2.714 0.005 1 396 31 31 C H5'' H 3.609 0.005 1 397 31 31 C H6 H 7.699 0.005 1 398 31 31 C H41 H 6.369 0.005 1 399 31 31 C H42 H 7.151 0.005 1 400 31 31 C C1' C 89.068 0.05 1 401 31 31 C C2' C 77.589 0.05 1 402 31 31 C C3' C 80.363 0.05 1 403 31 31 C C4' C 84.467 0.05 1 404 31 31 C C5 C 98.532 0.05 1 405 31 31 C C5' C 67.354 0.05 1 406 31 31 C C6 C 142.817 0.05 1 407 32 32 G H1 H 9.919 0.005 1 408 32 32 G H1' H 5.966 0.005 1 409 32 32 G H2' H 4.836 0.005 1 410 32 32 G H3' H 5.634 0.005 1 411 32 32 G H4' H 4.409 0.005 1 412 32 32 G H5' H 4.192 0.005 1 413 32 32 G H5'' H 4.414 0.005 1 414 32 32 G H8 H 7.864 0.005 1 415 32 32 G H21 H 6.677 0.005 1 416 32 32 G C1' C 94.540 0.05 1 417 32 32 G C2' C 77.320 0.05 1 418 32 32 G C3' C 75.894 0.05 1 419 32 32 G C4' C 83.155 0.05 1 420 32 32 G C5' C 69.009 0.05 1 421 32 32 G C8 C 142.945 0.05 1 422 32 32 G N1 N 143.280 0.05 1 423 32 32 G N7 N 231.955 0.05 1 424 33 33 G H1 H 13.485 0.005 1 425 33 33 G H1' H 4.442 0.005 1 426 33 33 G H2' H 4.473 0.005 1 427 33 33 G H3' H 4.246 0.005 1 428 33 33 G H4' H 4.392 0.005 1 429 33 33 G H5' H 4.491 0.005 1 430 33 33 G H5'' H 4.277 0.005 1 431 33 33 G H8 H 8.311 0.005 1 432 33 33 G H21 H 8.894 0.005 1 433 33 33 G H22 H 6.479 0.005 1 434 33 33 G C1' C 93.181 0.05 1 435 33 33 G C2' C 75.602 0.05 1 436 33 33 G C3' C 74.397 0.05 1 437 33 33 G C4' C 83.064 0.05 1 438 33 33 G C5' C 69.790 0.05 1 439 33 33 G C8 C 138.847 0.05 1 440 33 33 G N1 N 148.317 0.05 1 441 33 33 G N7 N 233.444 0.05 1 442 34 34 C H1' H 5.520 0.005 1 443 34 34 C H2' H 4.464 0.005 1 444 34 34 C H3' H 4.417 0.005 1 445 34 34 C H5 H 5.276 0.005 1 446 34 34 C H5'' H 4.020 0.005 1 447 34 34 C H6 H 7.664 0.005 1 448 34 34 C H41 H 8.741 0.005 1 449 34 34 C H42 H 6.934 0.005 1 450 34 34 C C1' C 93.999 0.05 1 451 34 34 C C2' C 75.197 0.05 1 452 34 34 C C3' C 71.960 0.05 1 453 34 34 C C5 C 96.925 0.05 1 454 34 34 C C6 C 141.322 0.05 1 455 35 35 U H1' H 5.550 0.005 1 456 35 35 U H2' H 4.623 0.005 1 457 35 35 U H3 H 13.525 0.005 1 458 35 35 U H3' H 4.555 0.005 1 459 35 35 U H4' H 4.500 0.005 1 460 35 35 U H5 H 5.469 0.005 1 461 35 35 U H5'' H 4.096 0.005 1 462 35 35 U H6 H 7.827 0.005 1 463 35 35 U C1' C 93.729 0.05 1 464 35 35 U C2' C 75.415 0.05 1 465 35 35 U C3' C 72.323 0.05 1 466 35 35 U C5 C 103.821 0.05 1 467 35 35 U C6 C 141.561 0.05 1 468 35 35 U N3 N 162.076 0.05 1 469 36 36 G H1 H 11.748 0.005 1 470 36 36 G H1' H 5.733 0.005 1 471 36 36 G H2' H 4.532 0.005 1 472 36 36 G H3' H 4.515 0.005 1 473 36 36 G H4' H 4.500 0.005 1 474 36 36 G H5'' H 4.129 0.005 1 475 36 36 G H8 H 7.697 0.005 1 476 36 36 G C1' C 92.632 0.05 1 477 36 36 G C2' C 75.202 0.05 1 478 36 36 G C8 C 136.349 0.05 1 479 36 36 G N7 N 235.449 0.05 1 480 37 37 A H1' H 5.958 0.005 1 481 37 37 A H2 H 7.759 0.005 1 482 37 37 A H2' H 4.534 0.005 1 483 37 37 A H8 H 7.755 0.005 1 484 37 37 A C1' C 92.527 0.05 1 485 37 37 A C2 C 153.996 0.05 1 486 37 37 A C8 C 139.444 0.05 1 487 38 38 G H1' H 5.312 0.005 1 488 38 38 G H2' H 4.619 0.005 1 489 38 38 G H8 H 7.482 0.005 1 490 38 38 G C1' C 90.097 0.05 1 491 39 39 A H1' H 5.937 0.005 1 492 39 39 A H2 H 7.469 0.005 1 493 39 39 A H2' H 4.589 0.005 1 494 39 39 A H3' H 4.640 0.005 1 495 39 39 A H8 H 7.794 0.005 1 496 39 39 A C1' C 92.731 0.05 1 497 39 39 A C2 C 153.275 0.05 1 498 39 39 A C2' C 75.497 0.05 1 499 39 39 A C3' C 72.700 0.05 1 500 39 39 A C8 C 139.493 0.05 1 501 39 39 A N1 N 221.541 0.05 1 502 39 39 A N3 N 212.710 0.05 1 503 39 39 A N7 N 229.684 0.05 1 504 40 40 G H1 H 13.384 0.005 1 505 40 40 G H2' H 4.295 0.005 1 506 40 40 G H3' H 4.307 0.005 1 507 40 40 G H5'' H 4.004 0.005 1 508 40 40 G H8 H 7.093 0.005 1 509 40 40 G C2' C 76.938 0.05 1 510 40 40 G C8 C 135.530 0.05 1 511 40 40 G N1 N 148.127 0.05 1 512 40 40 G N7 N 234.460 0.05 1 513 41 41 C H1' H 5.413 0.005 1 514 41 41 C H2' H 4.366 0.005 1 515 41 41 C H3' H 4.190 0.005 1 516 41 41 C H5 H 5.073 0.005 1 517 41 41 C H6 H 7.281 0.005 1 518 41 41 C H41 H 8.307 0.005 1 519 41 41 C H42 H 6.917 0.005 1 520 41 41 C C1' C 93.796 0.05 1 521 41 41 C C2' C 75.554 0.05 1 522 41 41 C C3' C 72.528 0.05 1 523 41 41 C C5 C 97.223 0.05 1 524 41 41 C C6 C 140.553 0.05 1 525 42 42 U H1' H 5.517 0.005 1 526 42 42 U H2' H 4.082 0.005 1 527 42 42 U H3' H 4.407 0.005 1 528 42 42 U H4' H 4.320 0.005 1 529 42 42 U H5 H 5.473 0.005 1 530 42 42 U H6 H 7.616 0.005 1 531 42 42 U C1' C 93.782 0.05 1 532 42 42 U C2' C 75.562 0.05 1 533 42 42 U C3' C 73.425 0.05 1 534 42 42 U C4' C 82.742 0.05 1 535 42 42 U C5 C 104.389 0.05 1 536 42 42 U C6 C 141.432 0.05 1 537 43 43 A H1' H 5.747 0.005 1 538 43 43 A H2 H 7.062 0.005 1 539 43 43 A H2' H 4.320 0.005 1 540 43 43 A H3' H 4.665 0.005 1 541 43 43 A H4' H 4.297 0.005 1 542 43 43 A H5' H 4.237 0.005 1 543 43 43 A H5'' H 4.077 0.005 1 544 43 43 A H8 H 8.013 0.005 1 545 43 43 A C1' C 89.809 0.05 1 546 43 43 A C2 C 154.062 0.05 1 547 43 43 A C2' C 76.616 0.05 1 548 43 43 A C3' C 74.412 0.05 1 549 43 43 A C4' C 84.891 0.05 1 550 43 43 A C8 C 141.007 0.05 1 551 43 43 A N1 N 226.570 0.05 1 552 43 43 A N3 N 216.397 0.05 1 553 43 43 A N7 N 232.839 0.05 1 554 44 44 A H1' H 5.983 0.005 1 555 44 44 A H2 H 8.003 0.005 1 556 44 44 A H2' H 4.880 0.005 1 557 44 44 A H3' H 4.921 0.005 1 558 44 44 A H4' H 4.599 0.005 1 559 44 44 A H5' H 4.402 0.005 1 560 44 44 A H5'' H 4.179 0.005 1 561 44 44 A H8 H 8.267 0.005 1 562 44 44 A C1' C 90.734 0.05 1 563 44 44 A C2 C 154.688 0.05 1 564 44 44 A C2' C 75.994 0.05 1 565 44 44 A C4' C 84.690 0.05 1 566 44 44 A C5' C 66.861 0.05 1 567 44 44 A C8 C 141.882 0.05 1 568 44 44 A N1 N 225.613 0.05 1 569 44 44 A N3 N 216.522 0.05 1 570 44 44 A N7 N 232.869 0.05 1 571 45 45 G H1 H 11.324 0.005 1 572 45 45 G H1' H 5.678 0.005 1 573 45 45 G H2' H 4.705 0.005 1 574 45 45 G H3' H 4.545 0.005 1 575 45 45 G H8 H 7.944 0.005 1 576 45 45 G C1' C 92.201 0.05 1 577 45 45 G C8 C 138.236 0.05 1 578 45 45 G N1 N 144.768 0.05 1 579 45 45 G N7 N 235.383 0.05 1 580 46 46 U H1' H 5.505 0.005 1 581 46 46 U H2' H 4.416 0.005 1 582 46 46 U H3 H 14.048 0.005 1 583 46 46 U H3' H 4.480 0.005 1 584 46 46 U H4' H 4.472 0.005 1 585 46 46 U H5 H 5.357 0.005 1 586 46 46 U H6 H 7.750 0.005 1 587 46 46 U C1' C 93.855 0.05 1 588 46 46 U C2' C 75.611 0.05 1 589 46 46 U C3' C 72.518 0.05 1 590 46 46 U C4' C 82.346 0.05 1 591 46 46 U C5 C 103.426 0.05 1 592 46 46 U C6 C 141.617 0.05 1 593 46 46 U N3 N 163.081 0.05 1 594 47 47 U H1' H 5.660 0.005 1 595 47 47 U H2' H 4.462 0.005 1 596 47 47 U H3 H 13.779 0.005 1 597 47 47 U H3' H 4.544 0.005 1 598 47 47 U H4' H 4.406 0.005 1 599 47 47 U H5 H 5.580 0.005 1 600 47 47 U H5'' H 4.084 0.005 1 601 47 47 U H6 H 8.038 0.005 1 602 47 47 U C1' C 93.702 0.05 1 603 47 47 U C2' C 75.293 0.05 1 604 47 47 U C3' C 72.448 0.05 1 605 47 47 U C4' C 82.540 0.05 1 606 47 47 U C5 C 103.390 0.05 1 607 47 47 U C6 C 142.588 0.05 1 608 47 47 U N3 N 163.275 0.05 1 609 48 48 C H1' H 5.552 0.005 1 610 48 48 C H2' H 4.191 0.005 1 611 48 48 C H3' H 4.472 0.005 1 612 48 48 C H5 H 5.654 0.005 1 613 48 48 C H5'' H 4.079 0.005 1 614 48 48 C H6 H 7.890 0.005 1 615 48 48 C H41 H 8.371 0.005 1 616 48 48 C H42 H 6.998 0.005 1 617 48 48 C C1' C 94.107 0.05 1 618 48 48 C C2' C 75.656 0.05 1 619 48 48 C C3' C 72.215 0.05 1 620 48 48 C C5 C 97.462 0.05 1 621 48 48 C C6 C 141.881 0.05 1 622 49 49 C H1' H 5.707 0.005 1 623 49 49 C H2' H 3.975 0.005 1 624 49 49 C H3' H 4.155 0.005 1 625 49 49 C H4' H 4.152 0.005 1 626 49 49 C H5 H 5.473 0.005 1 627 49 49 C H5'' H 4.021 0.005 1 628 49 49 C H6 H 7.642 0.005 1 629 49 49 C H41 H 8.298 0.005 1 630 49 49 C H42 H 6.990 0.005 1 631 49 49 C C1' C 92.727 0.05 1 632 49 49 C C2' C 77.537 0.05 1 633 49 49 C C3' C 69.802 0.05 1 634 49 49 C C4' C 83.525 0.05 1 635 49 49 C C5 C 98.018 0.05 1 636 49 49 C C6 C 141.809 0.05 1 stop_ save_ save_chem_shifts_withMg _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $D1kz_wt_d2o $D1kz_wt_h2o $D1kz_lab_h2o $D1kz_lab_d2o stop_ _Sample_conditions_label $300K_d2o _Chem_shift_reference_set_label $DSS _Mol_system_component_name 'RNA (49-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 12.713 0.005 1 2 1 1 G H1' H 5.685 0.005 1 3 1 1 G H2' H 4.812 0.005 1 4 1 1 G H8 H 8.116 0.005 1 5 1 1 G N1 N 148.320 0.05 1 6 2 2 G H1 H 12.422 0.005 1 7 2 2 G H1' H 5.834 0.005 1 8 2 2 G H2' H 4.574 0.005 1 9 2 2 G H8 H 7.510 0.005 1 10 2 2 G C8 C 136.996 0.05 1 11 2 2 G N1 N 147.019 0.05 1 12 3 3 A H1' H 5.875 0.005 1 13 3 3 A H2 H 7.160 0.005 1 14 3 3 A H2' H 4.526 0.005 1 15 3 3 A H8 H 7.705 0.005 1 16 3 3 A H61 H 7.885 0.005 1 17 3 3 A H62 H 6.487 0.005 1 18 3 3 A C2 C 153.116 0.05 1 19 3 3 A C8 C 139.276 0.05 1 20 3 3 A N1 N 221.203 0.05 1 21 4 4 A H1' H 5.833 0.005 1 22 4 4 A H2 H 7.793 0.005 1 23 4 4 A H2' H 4.360 0.005 1 24 4 4 A H8 H 7.533 0.005 1 25 4 4 A H61 H 8.082 0.005 1 26 4 4 A H62 H 6.462 0.005 1 27 4 4 A C2 C 154.075 0.05 1 28 4 4 A C8 C 138.830 0.05 1 29 5 5 U H1' H 5.379 0.005 1 30 5 5 U H2' H 4.373 0.005 1 31 5 5 U H3 H 11.234 0.005 1 32 5 5 U H6 H 7.323 0.005 1 33 5 5 U C6 C 140.291 0.05 1 34 5 5 U N3 N 158.331 0.05 1 35 6 6 A H1' H 5.856 0.005 1 36 6 6 A H2' H 4.735 0.005 1 37 6 6 A H8 H 7.991 0.005 1 38 6 6 A C1' C 88.640 0.05 1 39 6 6 A C2 C 154.720 0.05 1 40 6 6 A C8 C 141.194 0.05 1 41 7 7 U H1' H 5.637 0.005 1 42 7 7 U H2' H 4.619 0.005 1 43 7 7 U H6 H 7.987 0.005 1 44 7 7 U C6 C 143.267 0.05 1 45 8 8 G H1 H 12.965 0.005 1 46 8 8 G H1' H 5.006 0.005 1 47 8 8 G H2' H 4.364 0.005 1 48 8 8 G H8 H 7.396 0.005 1 49 8 8 G C8 C 137.300 0.05 1 50 8 8 G N1 N 148.062 0.05 1 51 9 9 C H1' H 5.432 0.005 1 52 9 9 C H2' H 4.316 0.005 1 53 9 9 C H6 H 7.684 0.005 1 54 9 9 C H41 H 8.517 0.005 1 55 9 9 C H42 H 6.845 0.005 1 56 9 9 C C6 C 141.095 0.05 1 57 10 10 U H1' H 5.531 0.005 1 58 10 10 U H2' H 4.317 0.005 1 59 10 10 U H3 H 14.370 0.005 1 60 10 10 U H6 H 7.914 0.005 1 61 10 10 U C6 C 141.983 0.05 1 62 10 10 U N3 N 162.797 0.05 1 63 11 11 C H1' H 6.138 0.005 1 64 11 11 C H2' H 4.282 0.005 1 65 11 11 C H6 H 7.757 0.005 1 66 11 11 C H41 H 8.395 0.005 1 67 11 11 C H42 H 6.835 0.005 1 68 11 11 C C1' C 91.907 0.05 1 69 12 12 A H1' H 5.851 0.005 1 70 12 12 A H2 H 8.080 0.005 1 71 12 12 A H2' H 4.970 0.005 1 72 12 12 A H8 H 7.484 0.005 1 73 12 12 A C2 C 154.038 0.05 1 74 12 12 A C8 C 139.636 0.05 1 75 12 12 A N3 N 216.720 0.05 1 76 13 13 A H1' H 5.143 0.005 1 77 13 13 A H2 H 7.924 0.005 1 78 13 13 A H2' H 4.231 0.005 1 79 13 13 A H8 H 7.871 0.005 1 80 13 13 A C1' C 92.357 0.05 1 81 13 13 A C2 C 154.005 0.05 1 82 13 13 A C8 C 139.153 0.05 1 83 14 14 C H1' H 5.618 0.005 1 84 14 14 C H2' H 4.357 0.005 1 85 14 14 C H6 H 7.324 0.005 1 86 14 14 C H41 H 8.137 0.005 1 87 14 14 C H42 H 6.761 0.005 1 88 14 14 C C6 C 139.819 0.05 1 89 15 15 G H1 H 10.772 0.005 1 90 15 15 G H1' H 5.689 0.005 1 91 15 15 G H2' H 4.271 0.005 1 92 15 15 G H8 H 7.545 0.005 1 93 15 15 G H22 H 8.221 0.005 1 94 15 15 G C8 C 136.600 0.05 1 95 15 15 G N1 N 146.081 0.05 1 96 16 16 A H1' H 5.661 0.005 1 97 16 16 A H2 H 7.746 0.005 1 98 16 16 A H2' H 4.782 0.005 1 99 16 16 A H8 H 8.288 0.005 1 100 16 16 A C2 C 153.994 0.05 1 101 16 16 A C8 C 142.153 0.05 1 102 16 16 A N1 N 223.404 0.05 1 103 16 16 A N3 N 215.982 0.05 1 104 16 16 A N7 N 228.702 0.05 1 105 17 17 A H1' H 5.340 0.005 1 106 17 17 A H2 H 7.770 0.005 1 107 17 17 A H2' H 4.537 0.005 1 108 17 17 A H8 H 7.919 0.005 1 109 17 17 A C1' C 93.059 0.05 1 110 17 17 A C2 C 154.420 0.05 1 111 17 17 A C8 C 140.067 0.05 1 112 17 17 A N1 N 226.233 0.05 1 113 17 17 A N3 N 215.181 0.05 1 114 18 18 A H1' H 5.852 0.005 1 115 18 18 A H2 H 8.183 0.005 1 116 18 18 A H2' H 4.718 0.005 1 117 18 18 A H8 H 8.182 0.005 1 118 18 18 A C2 C 155.517 0.05 1 119 18 18 A C8 C 140.159 0.05 1 120 18 18 A N1 N 226.467 0.05 1 121 18 18 A N3 N 215.997 0.05 1 122 19 19 G H1 H 13.069 0.005 1 123 19 19 G H1' H 3.689 0.005 1 124 19 19 G H2' H 3.980 0.005 1 125 19 19 G H8 H 7.840 0.005 1 126 19 19 G C1' C 93.082 0.05 1 127 19 19 G C8 C 137.297 0.05 1 128 19 19 G N1 N 147.726 0.05 1 129 20 20 U H1' H 5.727 0.005 1 130 20 20 U H2' H 4.289 0.005 1 131 20 20 U H3 H 14.576 0.005 1 132 20 20 U H6 H 7.461 0.005 1 133 20 20 U C6 C 140.816 0.05 1 134 20 20 U N3 N 161.506 0.05 1 135 21 21 G H1 H 11.396 0.005 1 136 21 21 G H1' H 5.662 0.005 1 137 21 21 G H2' H 4.477 0.005 1 138 21 21 G H8 H 7.870 0.005 1 139 21 21 G C8 C 137.870 0.05 1 140 22 22 A H1' H 5.716 0.005 1 141 22 22 A H2 H 7.782 0.005 1 142 22 22 A H2' H 4.635 0.005 1 143 22 22 A H8 H 8.044 0.005 1 144 22 22 A C2 C 154.621 0.05 1 145 22 22 A C8 C 141.406 0.05 1 146 23 23 A H1' H 5.914 0.005 1 147 23 23 A H2 H 7.818 0.005 1 148 23 23 A H2' H 4.514 0.005 1 149 23 23 A H8 H 7.778 0.005 1 150 23 23 A C8 C 140.260 0.05 1 151 24 24 U H1' H 5.633 0.005 1 152 24 24 U H2' H 4.601 0.005 1 153 24 24 U H3 H 14.108 0.005 1 154 24 24 U H6 H 7.986 0.005 1 155 24 24 U C6 C 143.321 0.05 1 156 24 24 U N3 N 163.407 0.05 1 157 25 25 C H1' H 5.570 0.005 1 158 25 25 C H2' H 4.479 0.005 1 159 25 25 C H6 H 7.917 0.005 1 160 25 25 C H41 H 8.181 0.005 1 161 25 25 C H42 H 6.942 0.005 1 162 25 25 C C6 C 141.868 0.05 1 163 26 26 A H1' H 5.866 0.005 1 164 26 26 A H2 H 6.935 0.005 1 165 26 26 A H2' H 4.550 0.005 1 166 26 26 A H8 H 8.062 0.005 1 167 26 26 A C2 C 152.536 0.05 1 168 26 26 A C8 C 139.566 0.05 1 169 26 26 A N1 N 219.982 0.05 1 170 26 26 A N3 N 213.026 0.05 1 171 27 27 G H1 H 13.476 0.005 1 172 27 27 G H1' H 5.634 0.005 1 173 27 27 G H2' H 4.382 0.005 1 174 27 27 G H8 H 7.310 0.005 1 175 27 27 G H22 H 6.289 0.005 1 176 27 27 G C8 C 135.676 0.05 1 177 27 27 G N1 N 148.245 0.05 1 178 28 28 C H1' H 5.443 0.005 1 179 28 28 C H2' H 4.424 0.005 1 180 28 28 C H6 H 7.368 0.005 1 181 28 28 C H41 H 8.539 0.005 1 182 28 28 C H42 H 6.821 0.005 1 183 28 28 C C6 C 140.308 0.05 1 184 29 29 U H1' H 5.659 0.005 1 185 29 29 U H2' H 3.774 0.005 1 186 29 29 U H3 H 11.802 0.005 1 187 29 29 U H6 H 7.762 0.005 1 188 29 29 U C2' C 75.900 0.05 1 189 29 29 U C6 C 140.711 0.05 1 190 29 29 U N3 N 160.062 0.05 1 191 30 30 U H1' H 6.093 0.005 1 192 30 30 U H2' H 4.657 0.005 1 193 30 30 U H6 H 8.018 0.005 1 194 30 30 U C1' C 89.156 0.05 1 195 30 30 U C3' C 77.736 0.05 1 196 30 30 U C4' C 86.924 0.05 1 197 30 30 U C6 C 144.643 0.05 1 198 31 31 C H1' H 5.955 0.005 1 199 31 31 C H2' H 4.093 0.005 1 200 31 31 C H6 H 7.695 0.005 1 201 31 31 C H41 H 6.383 0.005 1 202 31 31 C H42 H 7.140 0.005 1 203 31 31 C C1' C 89.078 0.05 1 204 31 31 C C2' C 77.527 0.05 1 205 31 31 C C3' C 80.330 0.05 1 206 31 31 C C4' C 84.453 0.05 1 207 31 31 C C5' C 67.308 0.05 1 208 31 31 C C6 C 142.865 0.05 1 209 32 32 G H1 H 9.905 0.005 1 210 32 32 G H1' H 5.965 0.005 1 211 32 32 G H2' H 4.826 0.005 1 212 32 32 G H8 H 7.863 0.005 1 213 32 32 G H21 H 6.681 0.005 1 214 32 32 G C1' C 94.522 0.05 1 215 32 32 G C3' C 75.890 0.05 1 216 32 32 G C8 C 142.957 0.05 1 217 32 32 G N7 N 231.972 0.05 1 218 33 33 G H1 H 13.478 0.005 1 219 33 33 G H1' H 4.420 0.005 1 220 33 33 G H2' H 4.434 0.005 1 221 33 33 G H8 H 8.331 0.005 1 222 33 33 G H21 H 8.880 0.005 1 223 33 33 G H22 H 6.525 0.005 1 224 33 33 G C1' C 93.206 0.05 1 225 33 33 G C8 C 138.930 0.05 1 226 33 33 G N1 N 148.435 0.05 1 227 34 34 C H1' H 5.509 0.005 1 228 34 34 C H2' H 4.406 0.005 1 229 34 34 C H6 H 7.720 0.005 1 230 34 34 C H41 H 8.738 0.005 1 231 34 34 C H42 H 6.902 0.005 1 232 34 34 C C6 C 141.431 0.05 1 233 35 35 U H1' H 5.514 0.005 1 234 35 35 U H2' H 4.576 0.005 1 235 35 35 U H3 H 13.513 0.005 1 236 35 35 U H6 H 7.869 0.005 1 237 35 35 U C6 C 141.466 0.05 1 238 35 35 U N3 N 161.908 0.05 1 239 36 36 G H1 H 11.596 0.005 1 240 36 36 G H1' H 5.748 0.005 1 241 36 36 G H2' H 4.550 0.005 1 242 36 36 G H8 H 7.707 0.005 1 243 36 36 G H22 H 5.859 0.005 1 244 36 36 G C8 C 136.298 0.05 1 245 36 36 G N1 N 145.810 0.05 1 246 37 37 A H1' H 5.792 0.005 1 247 37 37 A H2 H 7.562 0.005 1 248 37 37 A H2' H 4.667 0.005 1 249 37 37 A H8 H 7.563 0.005 1 250 37 37 A C2 C 153.562 0.05 1 251 37 37 A C8 C 139.127 0.05 1 252 38 38 G H1 H 12.526 0.005 1 253 38 38 G H1' H 5.155 0.005 1 254 38 38 G H2' H 4.377 0.005 1 255 38 38 G H8 H 7.201 0.005 1 256 38 38 G C8 C 135.698 0.05 1 257 38 38 G N1 N 146.876 0.05 1 258 39 39 A H1' H 5.882 0.005 1 259 39 39 A H2 H 7.571 0.005 1 260 39 39 A H2' H 4.476 0.005 1 261 39 39 A H8 H 7.807 0.005 1 262 39 39 A C2 C 153.532 0.05 1 263 39 39 A C8 C 139.298 0.05 1 264 40 40 G H1 H 13.474 0.005 1 265 40 40 G H2' H 4.094 0.005 1 266 40 40 G H8 H 7.082 0.005 1 267 40 40 G C8 C 135.376 0.05 1 268 40 40 G N1 N 147.949 0.05 1 269 41 41 C H1' H 5.282 0.005 1 270 41 41 C H2' H 4.334 0.005 1 271 41 41 C H6 H 7.253 0.005 1 272 41 41 C H41 H 8.312 0.005 1 273 41 41 C H42 H 6.729 0.005 1 274 41 41 C C1' C 93.659 0.05 1 275 41 41 C C6 C 140.457 0.05 1 276 42 42 U H1' H 5.421 0.005 1 277 42 42 U H2' H 4.174 0.005 1 278 42 42 U H6 H 7.549 0.005 1 279 42 42 U C6 C 141.441 0.05 1 280 43 43 A H1' H 5.772 0.005 1 281 43 43 A H2 H 6.982 0.005 1 282 43 43 A H2' H 4.364 0.005 1 283 43 43 A H8 H 7.978 0.005 1 284 43 43 A C2 C 153.655 0.05 1 285 43 43 A C8 C 141.108 0.05 1 286 44 44 A H1' H 6.013 0.005 1 287 44 44 A H2 H 8.060 0.005 1 288 44 44 A H2' H 4.964 0.005 1 289 44 44 A H8 H 8.325 0.005 1 290 44 44 A C2 C 154.794 0.05 1 291 44 44 A C8 C 141.791 0.05 1 292 45 45 G H1 H 11.173 0.005 1 293 45 45 G H1' H 5.508 0.005 1 294 45 45 G H2' H 4.564 0.005 1 295 45 45 G H8 H 7.820 0.005 1 296 45 45 G H21 H 6.384 0.005 1 297 45 45 G N1 N 144.655 0.05 1 298 46 46 U H1' H 5.442 0.005 1 299 46 46 U H2' H 4.330 0.005 1 300 46 46 U H3 H 14.010 0.005 1 301 46 46 U H6 H 7.726 0.005 1 302 46 46 U C6 C 141.411 0.05 1 303 46 46 U N3 N 163.354 0.05 1 304 47 47 U H1' H 5.640 0.005 1 305 47 47 U H2' H 4.416 0.005 1 306 47 47 U H3 H 13.776 0.005 1 307 47 47 U H6 H 8.063 0.005 1 308 47 47 U C6 C 142.690 0.05 1 309 47 47 U N3 N 162.878 0.05 1 310 48 48 C H1' H 5.509 0.005 1 311 48 48 C H2' H 4.160 0.005 1 312 48 48 C H6 H 7.880 0.005 1 313 48 48 C H41 H 8.305 0.005 1 314 48 48 C H42 H 6.990 0.005 1 315 48 48 C C6 C 141.850 0.05 1 316 49 49 C H1' H 5.639 0.005 1 317 49 49 C H2' H 3.953 0.005 1 318 49 49 C H6 H 7.625 0.005 1 319 49 49 C H41 H 8.361 0.005 1 320 49 49 C H42 H 6.987 0.005 1 321 49 49 C C6 C 141.517 0.05 1 stop_ save_