data_17535 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; DNA / RNA Hybrid containing a central stereo specific Rp borano phosphate linkage ; _BMRB_accession_number 17535 _BMRB_flat_file_name bmr17535.str _Entry_type original _Submission_date 2011-03-18 _Accession_date 2011-03-18 _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 Johnson Christopher N. . 2 Spring Alexander M. . 3 Shaw Barbara R. . 4 Germann Markus W. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 130 "13C chemical shifts" 36 "31P chemical shifts" 16 "11B chemical shifts" 1 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-05-12 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural Basis of the RNase H1 Activity on Stereo Regular Borano Phosphonate DNA/RNA Hybrids.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21443203 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Johnson Christopher N. . 2 Spring Alexander M. . 3 Sergueev Dimitri . . 4 Shaw Barbara R. . 5 Germann Markus W. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 50 _Journal_issue 19 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3903 _Page_last 3912 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'DNA/RNA hybrid' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label DNA_chain_A $DNA_chain_A RNA_chain_B $RNA_chain_B 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_DNA_chain_A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common DNA_(5'-D(*AP*TP*GP*GP*TP*BGR*CP*TP*C)-3')_ _Molecular_mass 2417.623 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 9 _Mol_residue_sequence ATGGTXCTC loop_ _Residue_seq_code _Residue_label 1 DA 2 DT 3 DG 4 DG 5 DT 6 BGR 7 DC 8 DT 9 DC stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_RNA_chain_B _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common RNA_(5'-R(*GP*AP*GP*CP*AP*CP*CP*AP*U)-3')_ _Molecular_mass 2854.802 _Mol_thiol_state 'not present' _Details . _Residue_count 9 _Mol_residue_sequence GAGCACCAU loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 10 G 2 11 A 3 12 G 4 13 C 5 14 A 6 15 C 7 16 C 8 17 A 9 18 U stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_BGR _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common [[(2R,3S,5R)-5-(2-azanyl-6-oxo-1H-purin-9-yl)-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]boranuide _BMRB_code . _PDB_code BGR _Standard_residue_derivative . _Molecular_mass 344.049 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Apr 15 10:17:24 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons P P P . 0 . ? N1 N1 N . 0 . ? C2 C2 C . 0 . ? N2 N2 N . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? O6 O6 O . 0 . ? N7 N7 N . 0 . ? C8 C8 C . 0 . ? N9 N9 N . 0 . ? BP BP B . -1 . ? C1' C1' C . 0 . ? C2' C2' C . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? C5' C5' C . 0 . ? O5' O5' O . 0 . ? OP1 OP1 O . 0 . ? OP2 OP2 O . 0 . ? HN1 HN1 H . 0 . ? H8 H8 H . 0 . ? H1BP H1BP H . 0 . ? H2BP H2BP H . 0 . ? H3BP H3BP H . 0 . ? H1' H1' H . 0 . ? H2' H2' H . 0 . ? H2'A H2'A H . 0 . ? HN2 HN2 H . 0 . ? HN2A HN2A H . 0 . ? H3' H3' H . 0 . ? H4' H4' H . 0 . ? H5' H5' H . 0 . ? H5'A H5'A H . 0 . ? H15 H15 H . 0 . ? H16 H16 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 P BP ? ? SING P O5' ? ? DOUB P OP1 ? ? SING P OP2 ? ? SING N1 C2 ? ? SING N1 C6 ? ? SING N1 HN1 ? ? SING C2 N2 ? ? DOUB C2 N3 ? ? SING N2 HN2 ? ? SING N2 HN2A ? ? SING N3 C4 ? ? DOUB C4 C5 ? ? SING C4 N9 ? ? SING C5 C6 ? ? SING C5 N7 ? ? DOUB C6 O6 ? ? DOUB N7 C8 ? ? SING C8 N9 ? ? SING C8 H8 ? ? SING N9 C1' ? ? SING BP H1BP ? ? SING BP H2BP ? ? SING BP H3BP ? ? SING C1' C2' ? ? SING C1' O4' ? ? SING C1' H1' ? ? SING C2' C3' ? ? SING C2' H2' ? ? SING C2' H2'A ? ? SING C3' O3' ? ? SING C3' C4' ? ? SING C3' H3' ? ? SING C4' O4' ? ? SING C4' C5' ? ? SING C4' H4' ? ? SING C5' O5' ? ? SING C5' H5' ? ? SING C5' H5'A ? ? SING O3' H15 ? ? SING OP2 H16 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $DNA_chain_A . . . . . . $RNA_chain_B . . . . . . 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 $DNA_chain_A 'chemical synthesis' . . . . . $RNA_chain_B 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_H2O_D2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DNA_chain_A 1.0 mM 'natural abundance' $RNA_chain_B 1.0 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' EDTA 0.5 mM 'natural abundance' DSS 0.3 uM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ save_D2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DNA_chain_A 1.0 mM 'natural abundance' $RNA_chain_B 1.0 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' EDTA 0.5 mM 'natural abundance' DSS 0.3 uM 'natural abundance' D2O 99.999 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Saveframe_category software _Name AMBER _Version 9.0 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . stop_ loop_ _Task 'structure solution' 'geometry optimization' refinement stop_ _Details . save_ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task 'data analysis' 'chemical shift calculation' processing stop_ _Details . save_ save_CORMA _Saveframe_category software _Name CORMA _Version 5.21 loop_ _Vendor _Address _Electronic_address '(CORMA) Dr. Thomas James' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_MARDIGRAS _Saveframe_category software _Name MARDIGRAS _Version 5.21 loop_ _Vendor _Address _Electronic_address 'Thomas James' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.98 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $H2O_D2O save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $D2O save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $D2O save_ save_2D_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $D2O save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $D2O save_ save_2D_1H-31P_CORR_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-31P CORR' _Sample_label $D2O save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pH 7.0 . pH pressure 1 . atm 'ionic strength' 50 . mM stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details '11B - referenced to 0.80M borate from tris borate EDTA 198K pH 8.36' loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 'phosphoric acid (85%)' P 31 PO4 ppm 1.46 external direct . . . 0.4048086 borate B 11 B(OH)3 ppm 0.0 external direct . . . 0.3208598 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_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-13C HSQC' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-31P CORR' stop_ loop_ _Sample_label $D2O stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name DNA_chain_A _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 DA H1' H 6.259 0.002 . 2 1 1 DA H2 H 8.039 0.002 1 3 1 1 DA H2' H 2.726 0.006 . 4 1 1 DA H2'' H 2.843 0.003 2 5 1 1 DA H3' H 4.874 0.002 . 6 1 1 DA H4' H 4.277 0.001 . 7 1 1 DA H8 H 8.245 0.001 1 8 1 1 DA C1' C 87.8 . . 9 1 1 DA C8 C 142.4 . 1 10 2 2 DT H1' H 6.087 0.002 . 11 2 2 DT H2' H 2.400 0.002 . 12 2 2 DT H2'' H 2.631 0.002 2 13 2 2 DT H3 H 13.766 . 1 14 2 2 DT H3' H 4.928 0.002 . 15 2 2 DT H4' H 4.334 0.002 . 16 2 2 DT H6 H 7.489 0.003 1 17 2 2 DT H71 H 1.489 0.001 1 18 2 2 DT H72 H 1.489 0.001 1 19 2 2 DT H73 H 1.489 0.001 1 20 2 2 DT C1' C 86.2 . . 21 2 2 DT C6 C 138.8 . 1 22 2 2 DT P P -0.513 . 1 23 3 3 DG H1 H 12.334 . 1 24 3 3 DG H1' H 5.989 0.002 . 25 3 3 DG H2' H 2.717 0.001 . 26 3 3 DG H2'' H 2.717 0.001 2 27 3 3 DG H3' H 4.878 0.002 . 28 3 3 DG H4' H 4.409 0.001 . 29 3 3 DG H8 H 7.758 0.003 1 30 3 3 DG C1' C 85.1 . . 31 3 3 DG C8 C 137.7 . 1 32 3 3 DG P P -0.292 . 1 33 4 4 DG H1 H 13.078 . 1 34 4 4 DG H1' H 6.010 0.002 . 35 4 4 DG H2' H 2.536 0.002 . 36 4 4 DG H2'' H 2.727 0.002 2 37 4 4 DG H3' H 4.711 0.001 . 38 4 4 DG H4' H 4.374 0.002 . 39 4 4 DG H8 H 7.326 0.002 1 40 4 4 DG C1' C 86.3 . . 41 4 4 DG C8 C 136.5 . 1 42 4 4 DG P P -0.111 . 1 43 5 5 DT H1' H 6.002 0.002 . 44 5 5 DT H2' H 2.491 0.002 . 45 5 5 DT H2'' H 2.570 0.002 2 46 5 5 DT H3 H 13.708 . 1 47 5 5 DT H3' H 4.984 0.003 . 48 5 5 DT H4' H 4.253 0.004 . 49 5 5 DT H6 H 7.428 0.002 1 50 5 5 DT H71 H 1.265 0.001 1 51 5 5 DT H72 H 1.265 0.001 1 52 5 5 DT H73 H 1.265 0.001 1 53 5 5 DT C1' C 86.5 . . 54 5 5 DT C6 C 138.1 . 1 55 5 5 DT P P -0.749 . 1 56 6 6 BGR BP B -41.43 . . 57 6 6 BGR C1' C 85.8 . . 58 6 6 BGR C8 C 137.3 . . 59 6 6 BGR H1 H 12.458 . . 60 6 6 BGR H1' H 5.984 0.002 . 61 6 6 BGR H2' H 2.634 0.001 . 62 6 6 BGR H2'' H 2.634 0.001 . 63 6 6 BGR H3' H 4.720 0.003 . 64 6 6 BGR H4' H 4.349 0.002 . 65 6 6 BGR H8 H 7.677 0.002 . 66 6 6 BGR H1BP H 0.33 . . 67 6 6 BGR H2BP H 0.33 . . 68 6 6 BGR H3BP H 0.33 . . 69 6 6 BGR P P 94.00 . . 70 7 7 DC H1' H 5.878 0.001 . 71 7 7 DC H2' H 2.320 0.002 . 72 7 7 DC H2'' H 2.579 0.004 2 73 7 7 DC H3' H 4.600 0.002 . 74 7 7 DC H4' H 4.260 0.003 . 75 7 7 DC H5 H 5.146 0.002 1 76 7 7 DC H6 H 7.419 0.003 1 77 7 7 DC C1' C 87.8 . . 78 7 7 DC C6 C 141.8 . 1 79 7 7 DC P P -0.323 . 1 80 8 8 DT H1' H 6.094 0.002 . 81 8 8 DT H2' H 2.314 0.002 . 82 8 8 DT H2'' H 2.614 0.001 2 83 8 8 DT H3 H 14.03 . 1 84 8 8 DT H3' H 4.844 0.002 . 85 8 8 DT H4' H 4.228 0.001 . 86 8 8 DT H6 H 7.639 0.001 1 87 8 8 DT H71 H 1.503 0.002 1 88 8 8 DT H72 H 1.503 0.002 1 89 8 8 DT H73 H 1.503 0.002 1 90 8 8 DT C1' C 86.7 . . 91 8 8 DT C6 C 139.4 . 1 92 8 8 DT P P -0.942 . 1 93 9 9 DC H1' H 6.269 0.001 . 94 9 9 DC H2' H 2.174 0.002 . 95 9 9 DC H2'' H 2.258 0.003 2 96 9 9 DC H3' H 4.529 0.002 . 97 9 9 DC H4' H 4.044 0.001 . 98 9 9 DC H5 H 5.629 0.003 1 99 9 9 DC H6 H 7.619 0.002 1 100 9 9 DC C1' C 86.7 . . 101 9 9 DC C6 C 143.9 . 1 102 9 9 DC P P -0.446 . 1 stop_ save_ save_Assigned_chem_shifts_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-13C HSQC' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-31P CORR' stop_ loop_ _Sample_label $D2O stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name RNA_chain_B _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 G H1 H 12.488 . 1 2 10 1 G H1' H 5.633 0.002 . 3 10 1 G H2' H 4.824 0.003 . 4 10 1 G H3' H 4.625 0.002 . 5 10 1 G H4' H 4.342 0.001 . 6 10 1 G H8 H 7.972 0.001 1 7 10 1 G C1' C 91.8 . . 8 10 1 G C8 C 138.8 . 1 9 11 2 A H1' H 6.038 0.002 . 10 11 2 A H2 H 7.735 0.002 1 11 11 2 A H2' H 4.814 0.001 . 12 11 2 A H3' H 4.748 0.003 . 13 11 2 A H4' H 4.552 0.001 . 14 11 2 A H8 H 8.065 0.001 1 15 11 2 A C1' C 92.5 . . 16 11 2 A C8 C 140 . 1 17 11 2 A P P -0.119 . 1 18 12 3 G H1 H 13.294 . 1 19 12 3 G H1' H 5.581 0.001 . 20 12 3 G H2' H 4.449 0.005 . 21 12 3 G H3' H 4.415 0.003 . 22 12 3 G H4' H 4.485 0.003 . 23 12 3 G H8 H 7.282 0.002 1 24 12 3 G C1' C 92.7 . . 25 12 3 G C8 C 135.8 . 1 26 12 3 G P P -0.23 . 1 27 13 4 C H1' H 5.420 0.001 . 28 13 4 C H2' H 4.518 0.002 . 29 13 4 C H3' H 4.495 0.001 . 30 13 4 C H4' H 4.417 0.000 . 31 13 4 C H5 H 5.218 0.004 1 32 13 4 C H6 H 7.602 0.004 1 33 13 4 C C1' C 93.7 . . 34 13 4 C C6 C 140.5 . 1 35 13 4 C P P -0.71 . 1 36 14 5 A H1' H 5.920 0.001 . 37 14 5 A H2 H 7.433 0.003 1 38 14 5 A H2' H 4.564 0.002 . 39 14 5 A H3' H 4.664 0.001 . 40 14 5 A H4' H 4.480 0.004 . 41 14 5 A H8 H 8.073 0.001 1 42 14 5 A C1' C 92.9 . . 43 14 5 A C8 C 139.3 . 1 44 14 5 A P P -0.377 . 1 45 15 6 C H1' H 5.339 0.002 . 46 15 6 C H2' H 4.265 0.002 . 47 15 6 C H3' H 4.341 0.006 . 48 15 6 C H4' H 4.564 0.002 . 49 15 6 C H5 H 5.241 0.003 1 50 15 6 C H6 H 7.505 0.003 1 51 15 6 C C1' C 93.7 . . 52 15 6 C C6 C 140.6 . 1 53 15 6 C P P -0.613 . 1 54 16 7 C H1' H 5.405 0.002 . 55 16 7 C H2' H 4.358 0.001 . 56 16 7 C H3' H 4.538 0.004 . 57 16 7 C H4' H 4.262 0.002 . 58 16 7 C H5 H 5.504 0.002 1 59 16 7 C H6 H 7.740 0.002 1 60 16 7 C C1' C 94.8 . . 61 16 7 C C6 C 141.1 . 1 62 16 7 C P P -0.677 . 1 63 17 8 A H1' H 5.995 0.002 . 64 17 8 A H2 H 7.625 0.001 1 65 17 8 A H2' H 4.376 0.001 . 66 17 8 A H3' H 4.717 0.002 . 67 17 8 A H4' H 4.468 0.003 . 68 17 8 A H8 H 8.182 0.001 1 69 17 8 A C1' C 92.4 . . 70 17 8 A C8 C 140 . 1 71 17 8 A P P -0.503 . 1 72 18 9 U H1' H 5.758 0.001 . 73 18 9 U H2' H 4.041 0.002 . 74 18 9 U H3 H 13.425 . 1 75 18 9 U H3' H 4.177 0.002 . 76 18 9 U H4' H 4.378 0.001 . 77 18 9 U H5 H 5.352 0.004 1 78 18 9 U H6 H 7.579 0.002 1 79 18 9 U C1' C 91.6 . . 80 18 9 U C6 C 142.5 . 1 81 18 9 U P P -0.438 . 1 stop_ save_