data_19260 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; A pyrimidine motif triple helix in the Kluyveromyces lactis telomerase RNA pseudoknot is essential for function in vivo ; _BMRB_accession_number 19260 _BMRB_flat_file_name bmr19260.str _Entry_type original _Submission_date 2013-05-22 _Accession_date 2013-05-22 _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 Cash Darian D. . 2 Cohen Osnat . . 3 Kim Nak-Kyoon . . 4 Shefer Kinneret . . 5 Brown Yogev . . 6 Ulyanov Nikolai B. . 7 Tzfati Yehuda . . 8 Feigon Juli . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 339 "13C chemical shifts" 247 "15N chemical shifts" 32 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-06-17 original author . stop_ _Original_release_date 2013-06-17 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'A pyrimidine motif triple helix in the Kluyveromyces lactis telomerase RNA pseudoknot is essential for function in vivo' _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 Cash Darian D. . 2 Cohen Osnat . . 3 Kim Nak-Kyoon . . 4 Shefer Kinneret . . 5 Brown Yogev . . 6 Ulyanov Nikolai B. . 7 Tzfati Yehuda . . 8 Feigon Juli . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _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 RNA_(48-MER) _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label RNA_(48-MER) $RNA_(48-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_(48-MER) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common RNA_(48-MER) _Molecular_mass 15152.975 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 48 _Mol_residue_sequence ; GGUUUCUUUUUAGUGAUUUU UCCAAACCCCUUUGUGCAAA AAUCAUUA ; loop_ _Residue_seq_code _Residue_label 1 G 2 G 3 U 4 U 5 U 6 C 7 U 8 U 9 U 10 U 11 U 12 A 13 G 14 U 15 G 16 A 17 U 18 U 19 U 20 U 21 U 22 C 23 C 24 A 25 A 26 A 27 C 28 C 29 C 30 C 31 U 32 U 33 U 34 G 35 U 36 G 37 C 38 A 39 A 40 A 41 A 42 A 43 U 44 C 45 A 46 U 47 U 48 A 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_(48-MER) ascomycetes 28985 Eukaryota Fungi Kluyveromyces Lactis 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 $RNA_(48-MER) 'chemical synthesis' . in vitro . 'not applicable' 'not applicable' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RNA_(48-MER) 1 mM 'natural abundance' TRIS 10 mM 'natural abundance' 'Magnesium Chloride' 0.5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RNA_(48-MER) 1 mM 'natural abundance' TRIS 10 mM 'natural abundance' 'Magnesium Chloride' 0.5 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RNA_(48-MER) 1 mM '[U-98% 13C; U-98% 15N]-Ade,Uri' TRIS 10 mM 'natural abundance' 'Magnesium Chloride' 0.5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RNA_(48-MER) 1 mM '[U-98% 13C; U-98% 15N]-Ade,Uri' TRIS 10 mM 'natural abundance' 'Magnesium Chloride' 0.5 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RNA_(48-MER) 1 mM '[U-98% 13C; U-98% 15N]-Cyt,Gua' TRIS 10 mM 'natural abundance' 'Magnesium Chloride' 0.5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_6 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RNA_(48-MER) 1 mM '[U-98% 13C; U-98% 15N]-Cyt,Gua' TRIS 10 mM 'natural abundance' 'Magnesium Chloride' 0.5 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_sample_7 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RNA_(48-MER) 1 mM '[U-98% 13C; U-98% 15N]-Ade,Uri,Cyt,Gua' TRIS 10 mM 'natural abundance' 'Magnesium Chloride' 0.5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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 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' 'structure solution' 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 'chemical shift calculation' 'data analysis' 'peak picking' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' processing stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_11echo_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 11echo NOESY' _Sample_label $sample_1 save_ save_2D_13C_Filtered/Edited_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C Filtered/Edited NOESY' _Sample_label $sample_4 save_ save_2D_13C_Filtered/Edited_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C Filtered/Edited NOESY' _Sample_label $sample_6 save_ save_2D_NOESY_presat_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY presat' _Sample_label $sample_2 save_ save_2D_HCCH-COSY,_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HCCH-COSY, 3D HCCH-TOCSY' _Sample_label $sample_4 save_ save_2D_HCCH_COSY,_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HCCH COSY, 3D HCCH-TOCSY' _Sample_label $sample_6 save_ save_2D_1H-13C_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_4 save_ save_2D_1H-13C_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_6 save_ save_2D_1H-13C_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_7 save_ save_2D_HNNOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HNNOESY' _Sample_label $sample_3 save_ save_2D_HNNOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HNNOESY' _Sample_label $sample_5 save_ save_HNN-COSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name HNN-COSY _Sample_label $sample_3 save_ save_HNN-COSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name HNN-COSY _Sample_label $sample_5 save_ save_2D_1H-15N_HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_5 save_ save_2D_1H-1H_TOCSY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 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' 10 . mM pH 6.3 . pH pressure 1 . atm temperature 283 . 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' 10 . mM pH 6.3 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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 13C Filtered/Edited NOESY' '2D NOESY presat' '2D HCCH-COSY, 3D HCCH-TOCSY' '2D HCCH COSY, 3D HCCH-TOCSY' '2D 1H-13C HSQC' '2D 1H-1H TOCSY' stop_ loop_ _Sample_label $sample_4 $sample_6 $sample_2 $sample_7 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name RNA_(48-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 5.846 0.000 1 2 1 1 G H2' H 5.102 0.000 1 3 1 1 G H3' H 4.802 0.000 1 4 1 1 G H4' H 4.562 0.000 1 5 1 1 G H8 H 8.212 0.000 1 6 1 1 G C8 C 140.2 0.000 1 7 2 2 G H1 H 13.5 0.000 1 8 2 2 G H1' H 5.932 0.000 1 9 2 2 G H2' H 4.475 0.000 1 10 2 2 G H3' H 4.667 0.000 1 11 2 2 G H8 H 7.736 0.000 1 12 2 2 G H21 H 6.292 0.000 1 13 2 2 G H22 H 5.676 0.000 1 14 2 2 G C2' C 72.91 0.000 1 15 2 2 G C3' C 70.23 0.000 1 16 2 2 G C8 C 137.4 0.000 1 17 2 2 G N1 N 147.7 0.000 1 18 3 3 U H1' H 5.669 0.000 1 19 3 3 U H2' H 4.422 0.000 1 20 3 3 U H3 H 14.53 0.000 1 21 3 3 U H3' H 4.628 0.000 1 22 3 3 U H4' H 4.519 0.000 1 23 3 3 U H5 H 5.09 0.000 1 24 3 3 U H6 H 7.914 0.000 1 25 3 3 U C2' C 73.08 0.000 1 26 3 3 U C3' C 70.31 0.000 1 27 3 3 U C4' C 79.65 0.000 1 28 3 3 U C5 C 103 0.000 1 29 3 3 U C6 C 142.5 0.000 1 30 3 3 U N3 N 161.7 0.000 1 31 4 4 U H1' H 5.959 0.000 1 32 4 4 U H2' H 4.19 0.000 1 33 4 4 U H3 H 13.78 0.000 1 34 4 4 U H3' H 4.56 0.000 1 35 4 4 U H4' H 4.459 0.000 1 36 4 4 U H5 H 5.548 0.000 1 37 4 4 U H6 H 7.96 0.000 1 38 4 4 U C1' C 90.82 0.000 1 39 4 4 U C2' C 73.43 0.000 1 40 4 4 U C3' C 70.13 0.000 1 41 4 4 U C4' C 79.67 0.000 1 42 4 4 U C5 C 104.8 0.000 1 43 4 4 U C6 C 142.4 0.000 1 44 4 4 U N3 N 161.7 0.000 1 45 5 5 U H1' H 5.924 0.000 1 46 5 5 U H3 H 12.24 0.000 1 47 5 5 U H5 H 5.482 0.000 1 48 5 5 U H6 H 7.652 0.000 1 49 5 5 U C5 C 103.9 0.000 1 50 5 5 U C6 C 142.9 0.000 1 51 6 6 C H1' H 5.652 0.000 1 52 6 6 C H2' H 4.336 0.000 1 53 6 6 C H3' H 4.166 0.000 1 54 6 6 C H4' H 4.531 0.000 1 55 6 6 C H5 H 5.899 0.000 1 56 6 6 C H6 H 7.848 0.000 1 57 6 6 C H41 H 10.38 0.000 1 58 6 6 C H42 H 8.85 0.000 1 59 6 6 C C1' C 91.02 0.000 1 60 6 6 C C2' C 72.81 0.000 1 61 6 6 C C3' C 71.11 0.000 1 62 6 6 C C4' C 80.4 0.000 1 63 6 6 C C5 C 99.01 0.000 1 64 6 6 C C6 C 144.1 0.000 1 65 7 7 U H1' H 5.691 0.000 1 66 7 7 U H2' H 4.422 0.000 1 67 7 7 U H3 H 12.8 0.000 1 68 7 7 U H3' H 4.346 0.000 1 69 7 7 U H4' H 4.44 0.000 1 70 7 7 U H5 H 5.499 0.000 1 71 7 7 U H6 H 7.943 0.000 1 72 7 7 U C1' C 90.02 0.000 1 73 7 7 U C2' C 73.23 0.000 1 74 7 7 U C3' C 70.09 0.000 1 75 7 7 U C4' C 79.57 0.000 1 76 7 7 U C5 C 104.1 0.000 1 77 7 7 U C6 C 142.5 0.000 1 78 7 7 U N3 N 160.3 0.000 1 79 8 8 U H1' H 5.364 0.000 1 80 8 8 U H2' H 4.448 0.000 1 81 8 8 U H3 H 13.22 0.000 1 82 8 8 U H3' H 4.36 0.000 1 83 8 8 U H4' H 4.397 0.000 1 84 8 8 U H5 H 5.551 0.000 1 85 8 8 U H6 H 7.697 0.000 1 86 8 8 U C1' C 91.97 0.000 1 87 8 8 U C2' C 73.31 0.000 1 88 8 8 U C3' C 69.21 0.000 1 89 8 8 U C4' C 79.83 0.000 1 90 8 8 U C6 C 141 0.000 1 91 8 8 U N3 N 161.8 0.000 1 92 9 9 U H1' H 5.426 0.000 1 93 9 9 U H2' H 4.305 0.000 1 94 9 9 U H3 H 13.56 0.000 1 95 9 9 U H3' H 4.228 0.000 1 96 9 9 U H4' H 4.356 0.000 1 97 9 9 U H5 H 5.472 0.000 1 98 9 9 U H6 H 7.538 0.000 1 99 9 9 U C1' C 92.02 0.000 1 100 9 9 U C2' C 73.3 0.000 1 101 9 9 U C3' C 69.8 0.000 1 102 9 9 U C4' C 78.74 0.000 1 103 9 9 U C5 C 103.1 0.000 1 104 9 9 U C6 C 141.3 0.000 1 105 10 10 U H1' H 5.417 0.000 1 106 10 10 U H2' H 4.296 0.000 1 107 10 10 U H3 H 14 0.000 1 108 10 10 U H3' H 4.315 0.000 1 109 10 10 U H4' H 4.339 0.000 1 110 10 10 U H5 H 5.492 0.000 1 111 10 10 U H6 H 7.461 0.000 1 112 10 10 U C1' C 92.12 0.000 1 113 10 10 U C2' C 73.44 0.000 1 114 10 10 U C3' C 69.56 0.000 1 115 10 10 U C4' C 78.78 0.000 1 116 10 10 U C5 C 103.3 0.000 1 117 10 10 U C6 C 141.3 0.000 1 118 10 10 U N3 N 162.2 0.000 1 119 11 11 U H1' H 5.63 0.000 1 120 11 11 U H2' H 4.04 0.000 1 121 11 11 U H3 H 12.95 0.000 1 122 11 11 U H3' H 4.3 0.000 1 123 11 11 U H4' H 4.346 0.000 1 124 11 11 U H5 H 5.496 0.000 1 125 11 11 U H5' H 4.516 0.000 1 126 11 11 U H5'' H 4.088 0.000 1 127 11 11 U H6 H 7.506 0.000 1 128 11 11 U C1' C 92.19 0.000 1 129 11 11 U C2' C 74.39 0.000 1 130 11 11 U C3' C 70.14 0.000 1 131 11 11 U C4' C 78.69 0.000 1 132 11 11 U C5 C 102.8 0.000 1 133 11 11 U C5' C 62.23 0.000 1 134 11 11 U C6 C 142.4 0.000 1 135 12 12 A H1' H 6.088 0.000 1 136 12 12 A H2 H 6.969 0.000 1 137 12 12 A H2' H 4.897 0.000 1 138 12 12 A H3' H 4.775 0.000 1 139 12 12 A H4' H 4.584 0.000 1 140 12 12 A H8 H 8.523 0.000 1 141 12 12 A C1' C 91.21 0.000 1 142 12 12 A C2 C 153 0.000 1 143 12 12 A C2' C 72.81 0.000 1 144 12 12 A C3' C 70.28 0.000 1 145 12 12 A C4' C 80.56 0.000 1 146 12 12 A C8 C 142.1 0.000 1 147 13 13 G H1 H 11.75 0.000 1 148 13 13 G H1' H 5.866 0.000 1 149 13 13 G H2' H 4.443 0.000 1 150 13 13 G H8 H 7.474 0.000 1 151 13 13 G H21 H 6.491 0.000 1 152 13 13 G C8 C 137.5 0.000 1 153 14 14 U H1' H 5.47 0.000 1 154 14 14 U H2' H 4.358 0.000 1 155 14 14 U H3 H 13.3 0.000 1 156 14 14 U H3' H 4.565 0.000 1 157 14 14 U H4' H 4.42 0.000 1 158 14 14 U H5 H 5.327 0.000 1 159 14 14 U H6 H 7.619 0.000 1 160 14 14 U C1' C 90.89 0.000 1 161 14 14 U C2' C 73.29 0.000 1 162 14 14 U C3' C 69.45 0.000 1 163 14 14 U C4' C 79.59 0.000 1 164 14 14 U C5 C 104 0.000 1 165 14 14 U C6 C 140.1 0.000 1 166 14 14 U N3 N 160.5 0.000 1 167 15 15 G H1 H 11.71 0.000 1 168 15 15 G H1' H 5.798 0.000 1 169 15 15 G H2' H 4.481 0.000 1 170 15 15 G H3' H 4.679 0.000 1 171 15 15 G H4' H 4.547 0.000 1 172 15 15 G H8 H 7.553 0.000 1 173 15 15 G H21 H 5.929 0.000 1 174 15 15 G H22 H 5.807 0.000 1 175 15 15 G C1' C 90.04 0.000 1 176 15 15 G C2' C 73.31 0.000 1 177 15 15 G C3' C 69.79 0.000 1 178 15 15 G C4' C 82.81 0.000 1 179 15 15 G C8 C 136 0.000 1 180 15 15 G N1 N 145 0.000 1 181 16 16 A H1' H 5.836 0.000 1 182 16 16 A H2 H 7.733 0.000 1 183 16 16 A H2' H 4.317 0.000 1 184 16 16 A H3' H 4.509 0.000 1 185 16 16 A H4' H 4.493 0.000 1 186 16 16 A H8 H 7.735 0.000 1 187 16 16 A H61 H 6.355 0.000 1 188 16 16 A C1' C 90.02 0.000 1 189 16 16 A C2 C 154.4 0.000 1 190 16 16 A C2' C 73.79 0.000 1 191 16 16 A C3' C 70.36 0.000 1 192 16 16 A C4' C 79.66 0.000 1 193 16 16 A C8 C 139.1 0.000 1 194 16 16 A N1 N 221.7 0.000 1 195 17 17 U H1' H 5.509 0.000 1 196 17 17 U H2' H 4.494 0.000 1 197 17 17 U H3 H 14.28 0.000 1 198 17 17 U H3' H 4.367 0.000 1 199 17 17 U H4' H 4.405 0.000 1 200 17 17 U H5 H 5.103 0.000 1 201 17 17 U H6 H 7.597 0.000 1 202 17 17 U C1' C 90.48 0.000 1 203 17 17 U C2' C 73.53 0.000 1 204 17 17 U C3' C 70.14 0.000 1 205 17 17 U C4' C 79.69 0.000 1 206 17 17 U C5 C 102.7 0.000 1 207 17 17 U C6 C 140.2 0.000 1 208 17 17 U N3 N 162 0.000 1 209 18 18 U H1' H 5.554 0.000 1 210 18 18 U H2' H 4.473 0.000 1 211 18 18 U H3 H 13.59 0.000 1 212 18 18 U H3' H 4.294 0.000 1 213 18 18 U H4' H 4.573 0.000 1 214 18 18 U H5 H 5.559 0.000 1 215 18 18 U H6 H 7.667 0.000 1 216 18 18 U C1' C 92.12 0.000 1 217 18 18 U C2' C 73.14 0.000 1 218 18 18 U C3' C 71.2 0.000 1 219 18 18 U C4' C 80.08 0.000 1 220 18 18 U C5 C 104.5 0.000 1 221 18 18 U C6 C 141.9 0.000 1 222 18 18 U N3 N 162.7 0.000 1 223 19 19 U H1' H 5.612 0.000 1 224 19 19 U H2' H 4.511 0.000 1 225 19 19 U H3 H 13.23 0.000 1 226 19 19 U H3' H 4.492 0.000 1 227 19 19 U H4' H 4.576 0.000 1 228 19 19 U H5 H 5.53 0.000 1 229 19 19 U H6 H 7.927 0.000 1 230 19 19 U C1' C 91.63 0.000 1 231 19 19 U C2' C 69.82 0.000 1 232 19 19 U C3' C 73.02 0.000 1 233 19 19 U C4' C 80.12 0.000 1 234 19 19 U C6 C 142.1 0.000 1 235 19 19 U N3 N 162 0.000 1 236 20 20 U H1' H 5.602 0.000 1 237 20 20 U H2' H 4.32 0.000 1 238 20 20 U H3 H 3.51 0.000 1 239 20 20 U H5 H 5.459 0.000 1 240 20 20 U H6 H 7.964 0.000 1 241 20 20 U C2' C 72.82 0.000 1 242 20 20 U C5 C 103.9 0.000 1 243 20 20 U C6 C 142.7 0.000 1 244 20 20 U N3 N 162.8 0.000 1 245 21 21 U H1' H 5.59 0.000 1 246 21 21 U H2' H 4.262 0.000 1 247 21 21 U H3 H 13.42 0.000 1 248 21 21 U H3' H 4.562 0.000 1 249 21 21 U H4' H 4.478 0.000 1 250 21 21 U H5 H 5.365 0.000 1 251 21 21 U H6 H 7.97 0.000 1 252 21 21 U C1' C 91.48 0.000 1 253 21 21 U C2' C 73.3 0.000 1 254 21 21 U C3' C 69.62 0.000 1 255 21 21 U C4' C 79.67 0.000 1 256 21 21 U C5 C 103.3 0.000 1 257 21 21 U C6 C 142.6 0.000 1 258 21 21 U N3 N 163 0.000 1 259 22 22 C H1' H 5.564 0.000 1 260 22 22 C H2' H 4.401 0.000 1 261 22 22 C H4' H 4.407 0.000 1 262 22 22 C H5 H 5.42 0.000 1 263 22 22 C H6 H 7.811 0.000 1 264 22 22 C H41 H 7.956 0.000 1 265 22 22 C H42 H 6.79 0.000 1 266 22 22 C C1' C 91.29 0.000 1 267 22 22 C C2' C 69.34 0.000 1 268 22 22 C C4' C 79.28 0.000 1 269 22 22 C C5 C 97.13 0.000 1 270 22 22 C C6 C 141.7 0.000 1 271 23 23 C H1' H 5.504 0.000 1 272 23 23 C H2' H 4.24 0.000 1 273 23 23 C H3' H 4.387 0.000 1 274 23 23 C H4' H 4.409 0.000 1 275 23 23 C H5 H 5.57 0.000 1 276 23 23 C H6 H 7.481 0.000 1 277 23 23 C H41 H 7.764 0.000 1 278 23 23 C H42 H 6.917 0.000 1 279 23 23 C C1' C 90.2 0.000 1 280 23 23 C C2' C 73.14 0.000 1 281 23 23 C C3' C 69.41 0.000 1 282 23 23 C C4' C 79.37 0.000 1 283 23 23 C C5 C 98.88 0.000 1 284 23 23 C C6 C 139.8 0.000 1 285 24 24 A H1' H 5.674 0.000 1 286 24 24 A H2 H 6.077 0.000 1 287 24 24 A H2' H 4.303 0.000 1 288 24 24 A H3' H 4.621 0.000 1 289 24 24 A H8 H 7.63 0.000 1 290 24 24 A H61 H 7.342 0.000 1 291 24 24 A H62 H 6.146 0.000 1 292 24 24 A C1' C 90.88 0.000 1 293 24 24 A C2' C 72.96 0.000 1 294 24 24 A C3' C 69.63 0.000 1 295 24 24 A C8 C 138.8 0.000 1 296 24 24 A N1 N 222.2 0.000 1 297 25 25 A H1' H 5.655 0.000 1 298 25 25 A H2 H 7.153 0.000 1 299 25 25 A H2' H 4.277 0.000 1 300 25 25 A H3' H 4.632 0.000 1 301 25 25 A H4' H 4.481 0.000 1 302 25 25 A H8 H 7.651 0.000 1 303 25 25 A H61 H 8.125 0.000 1 304 25 25 A H62 H 6.631 0.000 1 305 25 25 A C1' C 90.67 0.000 1 306 25 25 A C2 C 153.4 0.000 1 307 25 25 A C2' C 73.39 0.000 1 308 25 25 A C3' C 69.72 0.000 1 309 25 25 A C4' C 79.75 0.000 1 310 25 25 A C8 C 139.2 0.000 1 311 25 25 A N1 N 221.1 0.000 1 312 26 26 A H1' H 6.259 0.000 1 313 26 26 A H2 H 7.976 0.000 1 314 26 26 A H2' H 4.457 0.000 1 315 26 26 A H3' H 4.662 0.000 1 316 26 26 A H4' H 4.483 0.000 1 317 26 26 A H5' H 4.556 0.000 1 318 26 26 A H5'' H 4.134 0.000 1 319 26 26 A H8 H 7.936 0.000 1 320 26 26 A H61 H 6.199 0.000 1 321 26 26 A C1' C 90.17 0.000 1 322 26 26 A C2 C 154.5 0.000 1 323 26 26 A C2' C 73.64 0.000 1 324 26 26 A C3' C 70.04 0.000 1 325 26 26 A C4' C 79.6 0.000 1 326 26 26 A C5' C 62.65 0.000 1 327 26 26 A C8 C 139.3 0.000 1 328 26 26 A N1 N 220.4 0.000 1 329 27 27 C H1' H 5.435 0.000 1 330 27 27 C H2' H 4.086 0.000 1 331 27 27 C H3' H 4.321 0.000 1 332 27 27 C H4' H 4.297 0.000 1 333 27 27 C H5 H 5.265 0.000 1 334 27 27 C H6 H 7.577 0.000 1 335 27 27 C H41 H 8.391 0.000 1 336 27 27 C H42 H 6.961 0.000 1 337 27 27 C C1' C 91.39 0.000 1 338 27 27 C C2' C 73.21 0.000 1 339 27 27 C C3' C 70.23 0.000 1 340 27 27 C C4' C 79.56 0.000 1 341 27 27 C C5 C 97.37 0.000 1 342 27 27 C C6 C 141 0.000 1 343 28 28 C H1' H 5.894 0.000 1 344 28 28 C H2' H 4.14 0.000 1 345 28 28 C H4' H 4.077 0.000 1 346 28 28 C H5 H 5.493 0.000 1 347 28 28 C H6 H 7.733 0.000 1 348 28 28 C H41 H 8.588 0.000 1 349 28 28 C H42 H 7.043 0.000 1 350 28 28 C C1' C 90.33 0.000 1 351 28 28 C C2' C 74.93 0.000 1 352 28 28 C C4' C 81.82 0.000 1 353 28 28 C C5 C 99.1 0.000 1 354 28 28 C C6 C 142.4 0.000 1 355 29 29 C H1' H 5.978 0.000 1 356 29 29 C H2' H 4.388 0.000 1 357 29 29 C H3' H 4.516 0.000 1 358 29 29 C H4' H 4.481 0.000 1 359 29 29 C H5 H 6.054 0.000 1 360 29 29 C H6 H 7.863 0.000 1 361 29 29 C C1' C 89.27 0.000 1 362 29 29 C C3' C 74.82 0.000 1 363 29 29 C C4' C 82.18 0.000 1 364 29 29 C C5 C 99.55 0.000 1 365 29 29 C C6 C 143.7 0.000 1 366 30 30 C H1' H 6.026 0.000 1 367 30 30 C H2' H 4.42 0.000 1 368 30 30 C H4' H 4.429 0.000 1 369 30 30 C H5 H 6.046 0.000 1 370 30 30 C H6 H 7.947 0.000 1 371 30 30 C C1' C 89.62 0.000 1 372 30 30 C C4' C 83.19 0.000 1 373 30 30 C C6 C 143.5 0.000 1 374 31 31 U H1' H 5.895 0.000 1 375 31 31 U H2' H 4.414 0.000 1 376 31 31 U H3' H 4.687 0.000 1 377 31 31 U H5 H 5.95 0.000 1 378 31 31 U H6 H 8.062 0.000 1 379 31 31 U C1' C 89.09 0.000 1 380 31 31 U C2' C 73.56 0.000 1 381 31 31 U C3' C 72.74 0.000 1 382 31 31 U C5 C 105.2 0.000 1 383 31 31 U C6 C 143.9 0.000 1 384 32 32 U H1' H 5.934 0.000 1 385 32 32 U H2' H 4.42 0.000 1 386 32 32 U H5 H 5.859 0.000 1 387 32 32 U H6 H 7.839 0.000 1 388 32 32 U C2' C 73.73 0.000 1 389 32 32 U C5 C 105.7 0.000 1 390 32 32 U C6 C 143.9 0.000 1 391 33 33 U H1' H 6.085 0.000 1 392 33 33 U H5 H 6.094 0.000 1 393 33 33 U H6 H 7.826 0.000 1 394 33 33 U C5 C 105.8 0.000 1 395 33 33 U C6 C 145.1 0.000 1 396 34 34 G H1 H 11.91 0.000 1 397 34 34 G H1' H 5.843 0.000 1 398 34 34 G H2' H 4.849 0.000 1 399 34 34 G H3' H 5.014 0.000 1 400 34 34 G H4' H 4.565 0.000 1 401 34 34 G H5' H 4.176 0.000 1 402 34 34 G H5'' H 4.157 0.000 1 403 34 34 G H8 H 7.561 0.000 1 404 34 34 G H21 H 7.337 0.000 1 405 34 34 G H22 H 5.658 0.000 1 406 34 34 G C1' C 84.33 0.000 1 407 34 34 G C2' C 71.82 0.000 1 408 34 34 G C3' C 75.23 0.000 1 409 34 34 G C4' C 82.76 0.000 1 410 34 34 G C5' C 64.14 0.000 1 411 34 34 G C8 C 138.1 0.000 1 412 34 34 G N1 N 146.4 0.000 1 413 35 35 U H1' H 6.156 0.000 1 414 35 35 U H2' H 4.546 0.000 1 415 35 35 U H3' H 4.839 0.000 1 416 35 35 U H4' H 4.616 0.000 1 417 35 35 U H5 H 6.053 0.000 1 418 35 35 U H5' H 4.388 0.000 1 419 35 35 U H5'' H 4.365 0.000 1 420 35 35 U H6 H 7.974 0.000 1 421 35 35 U C1' C 87.86 0.000 1 422 35 35 U C2' C 73.55 0.000 1 423 35 35 U C3' C 74.66 0.000 1 424 35 35 U C4' C 83.56 0.000 1 425 35 35 U C5 C 106.1 0.000 1 426 35 35 U C5' C 66.62 0.000 1 427 35 35 U C6 C 144.2 0.000 1 428 36 36 G H1 H 12.15 0.000 1 429 36 36 G H1' H 5.821 0.000 1 430 36 36 G H2' H 4.865 0.000 1 431 36 36 G H3' H 4.346 0.000 1 432 36 36 G H4' H 4.668 0.000 1 433 36 36 G H5' H 4.122 0.000 1 434 36 36 G H8 H 7.481 0.000 1 435 36 36 G H21 H 8.221 0.000 1 436 36 36 G H22 H 6.606 0.000 1 437 36 36 G C1' C 90.92 0.000 1 438 36 36 G C2' C 75.23 0.000 1 439 36 36 G C3' C 70.16 0.000 1 440 36 36 G C4' C 83.27 0.000 1 441 36 36 G C8 C 138 0.000 1 442 36 36 G N1 N 145.3 0.000 1 443 37 37 C H1' H 6.066 0.000 1 444 37 37 C H2' H 4.52 0.000 1 445 37 37 C H5 H 6.157 0.000 1 446 37 37 C H6 H 8.135 0.000 1 447 37 37 C C5 C 99.35 0.000 1 448 37 37 C C6 C 144.3 0.000 1 449 38 38 A H1' H 5.989 0.000 1 450 38 38 A H2 H 7.141 0.000 1 451 38 38 A H2' H 5.023 0.000 1 452 38 38 A H3' H 4.646 0.000 1 453 38 38 A H4' H 4.71 0.000 1 454 38 38 A H5' H 4.537 0.000 1 455 38 38 A H5'' H 3.964 0.000 1 456 38 38 A H8 H 7.203 0.000 1 457 38 38 A H61 H 8.134 0.000 1 458 38 38 A H62 H 7.525 0.000 1 459 38 38 A C1' C 92.77 0.000 1 460 38 38 A C2 C 152.9 0.000 1 461 38 38 A C2' C 73.38 0.000 1 462 38 38 A C3' C 73.71 0.000 1 463 38 38 A C4' C 81.25 0.000 1 464 38 38 A C5' C 68.42 0.000 1 465 38 38 A C8 C 139.2 0.000 1 466 38 38 A N1 N 219.7 0.000 1 467 38 38 A N7 N 227.2 0.000 1 468 39 39 A H1' H 5.883 0.000 1 469 39 39 A H2 H 7.064 0.000 1 470 39 39 A H2' H 4.798 0.000 1 471 39 39 A H3' H 4.809 0.000 1 472 39 39 A H4' H 4.512 0.000 1 473 39 39 A H5' H 4.439 0.000 1 474 39 39 A H5'' H 4.106 0.000 1 475 39 39 A H8 H 6.999 0.000 1 476 39 39 A H61 H 7.873 0.000 1 477 39 39 A H62 H 7.596 0.000 1 478 39 39 A C1' C 90.72 0.000 1 479 39 39 A C2 C 152.6 0.000 1 480 39 39 A C2' C 74.39 0.000 1 481 39 39 A C3' C 72.75 0.000 1 482 39 39 A C4' C 81.16 0.000 1 483 39 39 A C5' C 65.28 0.000 1 484 39 39 A C8 C 139.2 0.000 1 485 39 39 A N1 N 220.7 0.000 1 486 39 39 A N7 N 227.3 0.000 1 487 40 40 A H1' H 5.968 0.000 1 488 40 40 A H2 H 7.183 0.000 1 489 40 40 A H2' H 4.946 0.000 1 490 40 40 A H3' H 4.859 0.000 1 491 40 40 A H4' H 4.602 0.000 1 492 40 40 A H5' H 4.374 0.000 1 493 40 40 A H5'' H 4.231 0.000 1 494 40 40 A H8 H 7.276 0.000 1 495 40 40 A H61 H 8.098 0.000 1 496 40 40 A H62 H 7.6 0.000 1 497 40 40 A C1' C 91.84 0.000 1 498 40 40 A C2 C 153 0.000 1 499 40 40 A C2' C 74.33 0.000 1 500 40 40 A C3' C 72.65 0.000 1 501 40 40 A C4' C 81.38 0.000 1 502 40 40 A C5' C 66.88 0.000 1 503 40 40 A C8 C 139.8 0.000 1 504 40 40 A N1 N 220.3 0.000 1 505 40 40 A N7 N 224.9 0.000 1 506 41 41 A H1' H 5.984 0.000 1 507 41 41 A H2 H 7.043 0.000 1 508 41 41 A H2' H 5.06 0.000 1 509 41 41 A H3' H 5.19 0.000 1 510 41 41 A H4' H 4.711 0.000 1 511 41 41 A H5' H 4.386 0.000 1 512 41 41 A H5'' H 4.127 0.000 1 513 41 41 A H8 H 7.387 0.000 1 514 41 41 A H61 H 8.385 0.000 1 515 41 41 A H62 H 7.373 0.000 1 516 41 41 A C1' C 92.04 0.000 1 517 41 41 A C2 C 152.9 0.000 1 518 41 41 A C2' C 73.46 0.000 1 519 41 41 A C3' C 72.25 0.000 1 520 41 41 A C4' C 81.19 0.000 1 521 41 41 A C5' C 67.38 0.000 1 522 41 41 A C8 C 140.4 0.000 1 523 41 41 A N1 N 221.7 0.000 1 524 41 41 A N7 N 225.5 0.000 1 525 42 42 A H1' H 6.07 0.000 1 526 42 42 A H2 H 7.88 0.000 1 527 42 42 A H2' H 4.567 0.000 1 528 42 42 A H3' H 4.639 0.000 1 529 42 42 A H4' H 4.628 0.000 1 530 42 42 A H5' H 4.179 0.000 1 531 42 42 A H8 H 7.51 0.000 1 532 42 42 A H61 H 8.32 0.000 1 533 42 42 A H62 H 7.87 0.000 1 534 42 42 A C1' C 91.71 0.000 1 535 42 42 A C2 C 154.3 0.000 1 536 42 42 A C2' C 73.05 0.000 1 537 42 42 A C3' C 70.75 0.000 1 538 42 42 A C4' C 79.8 0.000 1 539 42 42 A C5' C 65.77 0.000 1 540 42 42 A C8 C 140.3 0.000 1 541 42 42 A N1 N 220.7 0.000 1 542 42 42 A N7 N 227.1 0.000 1 543 43 43 U H1' H 5.688 0.000 1 544 43 43 U H2' H 4.314 0.000 1 545 43 43 U H3 H 14.24 0.000 1 546 43 43 U H3' H 4.606 0.000 1 547 43 43 U H4' H 4.498 0.000 1 548 43 43 U H5 H 4.898 0.000 1 549 43 43 U H6 H 8.063 0.000 1 550 43 43 U C1' C 91.26 0.000 1 551 43 43 U C2' C 73.42 0.000 1 552 43 43 U C3' C 69.78 0.000 1 553 43 43 U C4' C 79.73 0.000 1 554 43 43 U C5 C 102.4 0.000 1 555 43 43 U C6 C 143 0.000 1 556 43 43 U N3 N 162.2 0.000 1 557 44 44 C H1' H 5.658 0.000 1 558 44 44 C H2' H 4.348 0.000 1 559 44 44 C H3' H 4.701 0.000 1 560 44 44 C H4' H 4.456 0.000 1 561 44 44 C H5 H 5.61 0.000 1 562 44 44 C H6 H 8.015 0.000 1 563 44 44 C H41 H 8.151 0.000 1 564 44 44 C H42 H 6.78 0.000 1 565 44 44 C C1' C 91.13 0.000 1 566 44 44 C C2' C 73.2 0.000 1 567 44 44 C C3' C 69.8 0.000 1 568 44 44 C C4' C 79.34 0.000 1 569 44 44 C C5 C 97.96 0.000 1 570 44 44 C C6 C 142.1 0.000 1 571 45 45 A H1' H 5.935 0.000 1 572 45 45 A H2 H 7.337 0.000 1 573 45 45 A H8 H 7.977 0.000 1 574 45 45 A H61 H 7.895 0.000 1 575 45 45 A H62 H 7.518 0.000 1 576 45 45 A C1' C 90.33 0.000 1 577 45 45 A C2 C 153.8 0.000 1 578 45 45 A C8 C 139.5 0.000 1 579 45 45 A N1 N 219.4 0.000 1 580 46 46 U H1' H 5.147 0.000 1 581 46 46 U H2' H 4.002 0.000 1 582 46 46 U H3 H 11.86 0.000 1 583 46 46 U H3' H 4.375 0.000 1 584 46 46 U H4' H 4.358 0.000 1 585 46 46 U H5 H 5.537 0.000 1 586 46 46 U H5' H 4.023 0.000 1 587 46 46 U H5'' H 4.499 0.000 1 588 46 46 U H6 H 7.594 0.000 1 589 46 46 U C1' C 90.8 0.000 1 590 46 46 U C2' C 73.37 0.000 1 591 46 46 U C3' C 70.03 0.000 1 592 46 46 U C4' C 79.97 0.000 1 593 46 46 U C5 C 103.4 0.000 1 594 46 46 U C5' C 61.75 0.000 1 595 46 46 U C6 C 141.3 0.000 1 596 46 46 U N3 N 157.9 0.000 1 597 47 47 U H1' H 5.673 0.000 1 598 47 47 U H3' H 4.52 0.000 1 599 47 47 U H4' H 4.341 0.000 1 600 47 47 U H5 H 5.408 0.000 1 601 47 47 U H6 H 7.824 0.000 1 602 47 47 U C3' C 70.46 0.000 1 603 47 47 U C4' C 79.94 0.000 1 604 47 47 U C6 C 142.4 0.000 1 605 48 48 A H1' H 5.982 0.000 1 606 48 48 A H2' H 4.143 0.000 1 607 48 48 A H3' H 4.335 0.000 1 608 48 48 A H4' H 4.272 0.000 1 609 48 48 A H5' H 4.489 0.000 1 610 48 48 A H5'' H 4.075 0.000 1 611 48 48 A H8 H 8.204 0.000 1 612 48 48 A C1' C 88.51 0.000 1 613 48 48 A C2 C 155.1 0.000 1 614 48 48 A C2' C 75.85 0.000 1 615 48 48 A C3' C 69.1 0.000 1 616 48 48 A C4' C 82.64 0.000 1 617 48 48 A C5' C 62.64 0.000 1 618 48 48 A C8 C 141.1 0.000 1 stop_ save_