data_34324 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the RNA duplex containing pseudouridine residue (5'-Gp(PSU)pC-3' sequence context) ; _BMRB_accession_number 34324 _BMRB_flat_file_name bmr34324.str _Entry_type original _Submission_date 2018-10-30 _Accession_date 2018-10-30 _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 Deb I. . . 2 Popenda L. . . 3 Sarzynska J. . . 4 Gdaniec Z. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 155 "13C chemical shifts" 83 "31P chemical shifts" 16 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-11-12 original BMRB . stop_ _Original_release_date 2019-11-11 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Computational and NMR studies of RNA duplexes with an internal pseudouridine-adenosine base pair. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31700156 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Deb I. . . 2 Popenda L. . . 3 Sarzynska J. . . 4 Malgowska M. . . 5 Lahiri A. . . 6 Gdaniec Z. . . 7 Kierzek R. . . stop_ _Journal_abbreviation 'Sci. Rep.' _Journal_volume 9 _Journal_issue 1 _Journal_ISSN 2045-2322 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 16278 _Page_last 16278 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'RNA duplex containing pseudouridine residue' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common entity_1 _Molecular_mass 2832.727 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 9 _Mol_residue_sequence ; UCAGXCAGU ; loop_ _Residue_seq_code _Residue_label 1 U 2 C 3 A 4 G 5 PSU 6 C 7 A 8 G 9 U stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common entity_2 _Molecular_mass 2855.767 _Mol_thiol_state 'not present' _Details . _Residue_count 9 _Mol_residue_sequence ; ACUGACUGA ; loop_ _Residue_seq_code _Residue_label 1 A 2 C 3 U 4 G 5 A 6 C 7 U 8 G 9 A stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_PSU _Saveframe_category polymer_residue _Mol_type 'RNA LINKING' _Name_common PSEUDOURIDINE-5'-MONOPHOSPHATE _BMRB_code PSU _PDB_code PSU _Standard_residue_derivative . _Molecular_mass 324.181 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N1 N1 N . 0 . ? C2 C2 C . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? O2 O2 O . 0 . ? O4 O4 O . 0 . ? C1' C1' C . 0 . ? C2' C2' C . 0 . ? O2' O2' O . 0 . ? C3' C3' C . 0 . ? C4' C4' C . 0 . ? O3' O3' O . 0 . ? O4' O4' O . 0 . ? C5' C5' C . 0 . ? O5' O5' O . 0 . ? P P P . 0 . ? OP1 OP1 O . 0 . ? OP2 OP2 O . 0 . ? OP3 OP3 O . 0 . ? HN1 HN1 H . 0 . ? HN3 HN3 H . 0 . ? H6 H6 H . 0 . ? H1' H1' H . 0 . ? H2' H2' H . 0 . ? HO2' HO2' H . 0 . ? H3' H3' H . 0 . ? H4' H4' H . 0 . ? HO3' HO3' H . 0 . ? H5' H5' H . 0 . ? H5'' H5'' H . 0 . ? HOP2 HOP2 H . 0 . ? HOP3 HOP3 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N1 C2 ? ? SING N1 C6 ? ? SING N1 HN1 ? ? SING C2 N3 ? ? DOUB C2 O2 ? ? SING N3 C4 ? ? SING N3 HN3 ? ? SING C4 C5 ? ? DOUB C4 O4 ? ? DOUB C5 C6 ? ? SING C5 C1' ? ? SING C6 H6 ? ? SING C1' C2' ? ? SING C1' O4' ? ? SING C1' H1' ? ? SING C2' O2' ? ? SING C2' C3' ? ? SING C2' H2' ? ? SING O2' HO2' ? ? SING C3' C4' ? ? SING C3' O3' ? ? SING C3' H3' ? ? SING C4' O4' ? ? SING C4' C5' ? ? SING C4' H4' ? ? SING O3' HO3' ? ? SING C5' O5' ? ? SING C5' H5' ? ? SING C5' H5'' ? ? SING O5' P ? ? DOUB P OP1 ? ? SING P OP2 ? ? SING P OP3 ? ? SING OP2 HOP2 ? ? SING OP3 HOP3 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 . 32630 . . . . $entity_2 . 32630 . . . . 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 $entity_1 'chemical synthesis' . . . . . $entity_2 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.5 mM pUCAG(PSU)CAGU, 0.5 mM pACUGACUGA, 10 mM sodium phosphate, 150 mM sodium chloride, 0.1 mM EDTA, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM 'natural abundance' $entity_2 0.5 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' EDTA 0.1 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.5 mM pUCAG(PSU)CAGU, 0.5 mM pACUGACUGA, 10 mM sodium phosphate, 150 mM sodium chloride, 0.1 mM EDTA, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM 'natural abundance' $entity_2 0.5 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' EDTA 0.1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TopSpin _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name Felix _Version . loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name Amber _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 700 _Details . 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_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-31P_COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-31P COSY' _Sample_label $sample_1 save_ save_2D_1H-31P_hetero_TOCSY-NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-31P hetero TOCSY-NOESY' _Sample_label $sample_1 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' 0.16 . M pH 6.8 . pH pressure 1 . atm temperature 298 . 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' 0.16 . M pH 6.8 . pH pressure 1 . atm temperature 303 . 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' 0.16 . M pH 6.8 . pH pressure 1 . atm temperature 288 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS P 31 'methyl protons' ppm 0.000 internal indirect . . . 0.404808636 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_chemical_shifts_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D DQF-COSY' '2D 1H-13C HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-31P COSY' '2D 1H-31P hetero TOCSY-NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 U H1' H 5.57 0.01 1 2 1 1 U H2' H 4.57 0.01 1 3 1 1 U H3' H 4.54 0.01 1 4 1 1 U H4' H 4.33 0.01 1 5 1 1 U H5 H 5.85 0.01 1 6 1 1 U H5' H 4.03 0.01 2 7 1 1 U H5'' H 3.91 0.01 2 8 1 1 U H6 H 8.10 0.01 1 9 1 1 U C1' C 93.40 0.10 1 10 1 1 U C3' C 73.70 0.10 1 11 1 1 U C5 C 104.10 0.10 1 12 1 1 U C5' C 61.70 0.10 1 13 1 1 U C6 C 143.70 0.10 1 14 2 2 C H1' H 5.68 0.01 1 15 2 2 C H2' H 4.60 0.01 1 16 2 2 C H3' H 4.68 0.01 1 17 2 2 C H4' H 4.51 0.01 1 18 2 2 C H5 H 5.86 0.01 1 19 2 2 C H5' H 4.55 0.01 2 20 2 2 C H5'' H 4.22 0.01 2 21 2 2 C H6 H 8.05 0.01 1 22 2 2 C H41 H 8.42 0.01 1 23 2 2 C H42 H 7.04 0.01 1 24 2 2 C C1' C 93.80 0.10 1 25 2 2 C C3' C 72.20 0.10 1 26 2 2 C C5 C 98.10 0.10 1 27 2 2 C C6 C 142.00 0.10 1 28 2 2 C P P -4.00 0.01 1 29 3 3 A H1' H 5.94 0.01 1 30 3 3 A H2 H 7.04 0.01 1 31 3 3 A H2' H 4.73 0.01 1 32 3 3 A H3' H 4.74 0.01 1 33 3 3 A H4' H 4.55 0.01 1 34 3 3 A H5' H 4.59 0.01 2 35 3 3 A H5'' H 4.24 0.01 2 36 3 3 A H8 H 8.09 0.01 1 37 3 3 A C1' C 92.80 0.10 1 38 3 3 A C2 C 152.50 0.10 1 39 3 3 A C2' C 75.60 0.10 1 40 3 3 A C3' C 72.90 0.10 1 41 3 3 A C4' C 82.00 0.10 1 42 3 3 A C8 C 139.60 0.10 1 43 3 3 A P P -3.71 0.01 1 44 4 4 G H1 H 13.41 0.01 1 45 4 4 G H1' H 5.60 0.01 1 46 4 4 G H2' H 4.52 0.01 1 47 4 4 G H3' H 4.52 0.01 1 48 4 4 G H4' H 4.47 0.01 1 49 4 4 G H5' H 4.51 0.01 2 50 4 4 G H5'' H 4.08 0.01 2 51 4 4 G H8 H 7.26 0.01 1 52 4 4 G C1' C 92.60 0.10 1 53 4 4 G C2' C 75.40 0.10 1 54 4 4 G C8 C 136.20 0.10 1 55 4 4 G P P -3.86 0.01 1 56 5 5 PSU H1' H 4.74 0.01 1 57 5 5 PSU H2' H 4.41 0.01 1 58 5 5 PSU H3' H 4.46 0.01 1 59 5 5 PSU H4' H 4.23 0.01 1 60 5 5 PSU H5' H 4.45 0.01 2 61 5 5 PSU H5'' H 4.02 0.01 2 62 5 5 PSU H6 H 7.16 0.01 1 63 5 5 PSU C1' C 82.80 0.10 1 64 5 5 PSU C2' C 74.80 0.10 1 65 5 5 PSU C4' C 79.70 0.10 1 66 5 5 PSU C5' C 65.20 0.10 1 67 5 5 PSU C6 C 140.10 0.10 1 68 5 5 PSU P P -3.91 0.01 1 69 5 5 PSU HN1 H 10.26 0.01 1 70 5 5 PSU HN3 H 14.16 0.01 1 71 6 6 C H1' H 5.53 0.01 1 72 6 6 C H2' H 4.53 0.01 1 73 6 6 C H3' H 4.57 0.01 1 74 6 6 C H4' H 4.45 0.01 1 75 6 6 C H5 H 5.65 0.01 1 76 6 6 C H5' H 4.55 0.01 2 77 6 6 C H5'' H 4.11 0.01 2 78 6 6 C H6 H 7.85 0.01 1 79 6 6 C H41 H 8.32 0.01 1 80 6 6 C H42 H 6.93 0.01 1 81 6 6 C C1' C 93.80 0.10 1 82 6 6 C C3' C 72.40 0.10 1 83 6 6 C C5 C 97.90 0.10 1 84 6 6 C P P -3.85 0.01 1 85 7 7 A H1' H 5.87 0.01 1 86 7 7 A H2 H 7.03 0.01 1 87 7 7 A H2' H 4.68 0.01 1 88 7 7 A H3' H 4.71 0.01 1 89 7 7 A H4' H 4.52 0.01 1 90 7 7 A H5' H 4.58 0.01 2 91 7 7 A H5'' H 4.17 0.01 2 92 7 7 A H8 H 8.02 0.01 1 93 7 7 A C1' C 92.90 0.10 1 94 7 7 A C2 C 152.50 0.10 1 95 7 7 A C2' C 75.60 0.10 1 96 7 7 A C8 C 139.50 0.10 1 97 7 7 A P P -3.81 0.01 1 98 8 8 G H1 H 13.56 0.01 1 99 8 8 G H1' H 5.58 0.01 1 100 8 8 G H2' H 4.31 0.01 1 101 8 8 G H3' H 4.40 0.01 1 102 8 8 G H4' H 4.42 0.01 1 103 8 8 G H5' H 4.49 0.01 2 104 8 8 G H5'' H 4.06 0.01 2 105 8 8 G H8 H 7.19 0.01 1 106 8 8 G C1' C 92.70 0.10 1 107 8 8 G C2' C 75.50 0.10 1 108 8 8 G C3' C 72.80 0.10 1 109 8 8 G C8 C 135.90 0.10 1 110 8 8 G P P -3.93 0.01 1 111 9 9 U H1' H 5.77 0.01 1 112 9 9 U H2' H 4.07 0.01 1 113 9 9 U H3' H 4.15 0.01 1 114 9 9 U H4' H 4.20 0.01 1 115 9 9 U H5 H 5.15 0.01 1 116 9 9 U H5' H 4.43 0.01 2 117 9 9 U H5'' H 4.04 0.01 2 118 9 9 U H6 H 7.58 0.01 1 119 9 9 U C1' C 92.30 0.10 1 120 9 9 U C2' C 77.30 0.10 1 121 9 9 U C3' C 70.10 0.10 1 122 9 9 U C4' C 84.00 0.10 1 123 9 9 U C5 C 103.40 0.10 1 124 9 9 U C6 C 141.80 0.10 1 125 9 9 U P P -4.31 0.01 1 stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D DQF-COSY' '2D 1H-13C HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-31P COSY' '2D 1H-31P hetero TOCSY-NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_2 _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 10 1 A H1' H 5.80 0.01 1 2 10 1 A H2 H 8.01 0.01 1 3 10 1 A H2' H 4.79 0.01 1 4 10 1 A H3' H 4.57 0.01 1 5 10 1 A H4' H 4.35 0.01 1 6 10 1 A H5' H 4.06 0.01 2 7 10 1 A H5'' H 3.93 0.01 2 8 10 1 A H8 H 8.38 0.01 1 9 10 1 A C2 C 154.10 0.10 1 10 10 1 A C2' C 75.20 0.10 1 11 10 1 A C5' C 61.70 0.10 1 12 10 1 A C8 C 141.40 0.10 1 13 11 2 C H1' H 5.49 0.01 1 14 11 2 C H2' H 4.28 0.01 1 15 11 2 C H3' H 4.47 0.01 1 16 11 2 C H4' H 4.49 0.01 1 17 11 2 C H5 H 5.29 0.01 1 18 11 2 C H5' H 4.54 0.01 2 19 11 2 C H5'' H 4.16 0.01 2 20 11 2 C H6 H 7.70 0.01 1 21 11 2 C H41 H 8.32 0.01 1 22 11 2 C H42 H 6.90 0.01 1 23 11 2 C C1' C 93.50 0.10 1 24 11 2 C C2' C 75.60 0.10 1 25 11 2 C C3' C 72.20 0.10 1 26 11 2 C C5 C 97.00 0.10 1 27 11 2 C C5' C 64.70 0.10 1 28 11 2 C C6 C 141.30 0.10 1 29 11 2 C P P -4.27 0.01 1 30 12 3 U H1' H 5.58 0.01 1 31 12 3 U H2' H 4.63 0.01 1 32 12 3 U H3 H 13.52 0.01 1 33 12 3 U H3' H 4.65 0.01 1 34 12 3 U H4' H 4.45 0.01 1 35 12 3 U H5 H 5.41 0.01 1 36 12 3 U H5' H 4.57 0.01 2 37 12 3 U H5'' H 4.15 0.01 2 38 12 3 U H6 H 7.89 0.01 1 39 12 3 U C1' C 93.40 0.10 1 40 12 3 U C2' C 75.30 0.10 1 41 12 3 U C3' C 72.40 0.10 1 42 12 3 U C5 C 103.60 0.10 1 43 12 3 U P P -4.23 0.01 1 44 13 4 G H1 H 11.75 0.01 1 45 13 4 G H1' H 5.75 0.01 1 46 13 4 G H2' H 4.58 0.01 1 47 13 4 G H3' H 4.68 0.01 1 48 13 4 G H4' H 4.53 0.01 1 49 13 4 G H5' H 4.53 0.01 2 50 13 4 G H5'' H 4.21 0.01 2 51 13 4 G H8 H 7.72 0.01 1 52 13 4 G C1' C 92.30 0.10 1 53 13 4 G C2' C 75.40 0.10 1 54 13 4 G C8 C 136.40 0.10 1 55 13 4 G P P -3.73 0.01 1 56 14 5 A H1' H 5.92 0.01 1 57 14 5 A H2 H 7.72 0.01 1 58 14 5 A H2' H 4.55 0.01 1 59 14 5 A H3' H 4.62 0.01 1 60 14 5 A H4' H 4.51 0.01 1 61 14 5 A H5' H 4.61 0.01 2 62 14 5 A H5'' H 4.17 0.01 2 63 14 5 A H8 H 7.94 0.01 1 64 14 5 A C1' C 92.80 0.10 1 65 14 5 A C2 C 154.00 0.10 1 66 14 5 A C2' C 75.60 0.10 1 67 14 5 A C3' C 72.70 0.10 1 68 14 5 A C5' C 65.00 0.10 1 69 14 5 A C8 C 139.30 0.10 1 70 14 5 A P P -4.10 0.01 1 71 15 6 C H1' H 5.33 0.01 1 72 15 6 C H2' H 4.22 0.01 1 73 15 6 C H3' H 4.34 0.01 1 74 15 6 C H4' H 4.40 0.01 1 75 15 6 C H5 H 5.17 0.01 1 76 15 6 C H5' H 4.50 0.01 2 77 15 6 C H5'' H 4.04 0.01 2 78 15 6 C H6 H 7.41 0.01 1 79 15 6 C H41 H 8.30 0.01 1 80 15 6 C H42 H 6.96 0.01 1 81 15 6 C C1' C 93.90 0.10 1 82 15 6 C C2' C 75.50 0.10 1 83 15 6 C C3' C 72.30 0.10 1 84 15 6 C C5 C 97.20 0.10 1 85 15 6 C C6 C 140.60 0.10 1 86 15 6 C P P -4.20 0.01 1 87 16 7 U H1' H 5.53 0.01 1 88 16 7 U H2' H 4.60 0.01 1 89 16 7 U H3 H 13.43 0.01 1 90 16 7 U H3' H 4.60 0.01 1 91 16 7 U H4' H 4.41 0.01 1 92 16 7 U H5 H 5.34 0.01 1 93 16 7 U H5' H 4.55 0.01 2 94 16 7 U H5'' H 4.09 0.01 2 95 16 7 U H6 H 7.82 0.01 1 96 16 7 U C1' C 93.50 0.10 1 97 16 7 U C2' C 75.20 0.10 1 98 16 7 U C3' C 72.40 0.10 1 99 16 7 U C5 C 103.60 0.10 1 100 16 7 U P P -4.33 0.01 1 101 17 8 G H1 H 11.92 0.01 1 102 17 8 G H1' H 5.73 0.01 1 103 17 8 G H2' H 4.45 0.01 1 104 17 8 G H3' H 4.61 0.01 1 105 17 8 G H4' H 4.49 0.01 1 106 17 8 G H5' H 4.51 0.01 2 107 17 8 G H5'' H 4.15 0.01 2 108 17 8 G H8 H 7.67 0.01 1 109 17 8 G C1' C 92.70 0.10 1 110 17 8 G C2' C 75.50 0.10 1 111 17 8 G C3' C 73.00 0.10 1 112 17 8 G C5' C 65.60 0.10 1 113 17 8 G C8 C 136.40 0.10 1 114 17 8 G P P -3.81 0.01 1 115 18 9 A H1' H 6.00 0.01 1 116 18 9 A H2 H 7.85 0.01 1 117 18 9 A H2' H 4.09 0.01 1 118 18 9 A H3' H 4.30 0.01 1 119 18 9 A H4' H 4.28 0.01 1 120 18 9 A H5' H 4.53 0.01 2 121 18 9 A H5'' H 4.08 0.01 2 122 18 9 A H8 H 7.88 0.01 1 123 18 9 A C1' C 91.70 0.10 1 124 18 9 A C2 C 154.60 0.10 1 125 18 9 A C2' C 77.90 0.10 1 126 18 9 A C3' C 70.20 0.10 1 127 18 9 A C4' C 83.90 0.10 1 128 18 9 A C8 C 140.10 0.10 1 129 18 9 A P P -4.04 0.01 1 stop_ save_