data_15376 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SOLUTION STRUCTURE OF A DNA DUPLEX CONTAINING THE UNIVERSAL BASE 5-NITROINDOLE-3-CARBOXAMIDE ; _BMRB_accession_number 15376 _BMRB_flat_file_name bmr15376.str _Entry_type original _Submission_date 2007-07-12 _Accession_date 2007-07-12 _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 Gallego Jose . . 2 Loakes David . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 170 "31P chemical shifts" 15 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-07-15 update BMRB 'update DNA residue label to two-letter code' 2007-09-04 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure and dynamics of DNA duplexes containing the universal base analogues 5-nitroindole and 5-nitroindole-3-carboxamide' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17438041 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gallego Jose . . 2 Loakes David . . stop_ _Journal_abbreviation 'NUCLEIC ACIDS RES.' _Journal_volume 35 _Journal_issue 9 _Journal_ASTM NARHAD _Journal_ISSN 1362-4962 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2904 _Page_last 2912 _Year 2007 _Details . loop_ _Keyword DNA 'universal base' intercalation stacking 'millisecond dynamics' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'modified DNA duplex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'modified DNA monomer' $5'-D(*GP*TP*AP*CP*(NCX)P*AP*CP*GP*CP*GP*TP*TP*GP*TP*AP*C)-3'_ 'modified DNA monomer' $5'-D(*GP*TP*AP*CP*(NCX)P*AP*CP*GP*CP*GP*TP*TP*GP*TP*AP*C)-3'_ 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_5'-D(*GP*TP*AP*CP*(NCX)P*AP*CP*GP*CP*GP*TP*TP*GP*TP*AP*C)-3'_ _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common 5'-D(*GP*TP*AP*CP*(NCX)P*AP*CP*GP*CP*GP*TP*TP*GP*TP*AP*C)-3'_(1)_ _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 16 _Mol_residue_sequence GTACXACGCGTTGTAC loop_ _Residue_seq_code _Residue_label 1 DG 2 DT 3 DA 4 DC 5 NCX 6 DA 7 DC 8 DG 9 DC 10 DG 11 DT 12 DT 13 DG 14 DT 15 DA 16 DC stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_NCX _Saveframe_category polymer_residue _Mol_type 'DNA linking' _Name_common 1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-5-NITRO-1H-INDOLE-3-CARBOXAMIDE _BMRB_code . _PDB_code NCX _Standard_residue_derivative . _Molecular_mass 401.265 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jun 21 23:27:51 2007 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons P P P N 0 . ? OP1 OP1 O N 0 . ? OP2 OP2 O N 0 . ? OP3 OP3 O N 0 . ? O5' O5' O N 0 . ? C5' C5' C N 0 . ? C4' C4' C R 0 . ? O4' O4' O N 0 . ? C1' C1' C R 0 . ? N9 N9 N N 0 . ? C8 C8 C N 0 . ? C7 C7 C N 0 . ? CO7 CO7 C N 0 . ? O7 O7 O N 0 . ? NH7 NH7 N N 0 . ? C5 C5 C N 0 . ? C4 C4 C N 0 . ? C3 C3 C N 0 . ? C2 C2 C N 0 . ? C1 C1 C N 0 . ? N1 N1 N N 1 . ? O11 O11 O N 0 . ? O12 O12 O N -1 . ? C6 C6 C N 0 . ? C3' C3' C S 0 . ? C2' C2' C N 0 . ? O3' O3' O N 0 . ? HOP3 HOP3 H N 0 . ? HOP2 HOP2 H N 0 . ? H5' H5' H N 0 . ? H5'' H5'' H N 0 . ? H4' H4' H N 0 . ? H1' H1' H N 0 . ? H8 H8 H N 0 . ? HH71 HH71 H N 0 . ? HH72 HH72 H N 0 . ? H3 H3 H N 0 . ? H2 H2 H N 0 . ? H6 H6 H N 0 . ? H3' H3' H N 0 . ? H2' H2' H N 0 . ? H2'' H2'' H N 0 . ? HO3' HO3' H N 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 OP3 ? ? DOUB P OP1 ? ? SING P O5' ? ? SING P OP2 ? ? SING OP2 HOP2 ? ? SING OP3 HOP3 ? ? SING O5' C5' ? ? SING C5' C4' ? ? SING C5' H5' ? ? SING C5' H5'' ? ? SING C4' O4' ? ? SING C4' C3' ? ? SING C4' H4' ? ? SING O4' C1' ? ? SING C1' N9 ? ? SING C1' C2' ? ? SING C1' H1' ? ? SING N9 C4 ? ? SING N9 C8 ? ? DOUB C8 C7 ? ? SING C8 H8 ? ? SING C7 C5 ? ? SING C7 CO7 ? ? SING CO7 NH7 ? ? DOUB CO7 O7 ? ? SING NH7 HH71 ? ? SING NH7 HH72 ? ? DOUB C5 C6 ? ? SING C5 C4 ? ? DOUB C4 C3 ? ? SING C3 C2 ? ? SING C3 H3 ? ? DOUB C2 C1 ? ? SING C2 H2 ? ? SING C1 N1 ? ? SING C1 C6 ? ? SING N1 O12 ? ? DOUB N1 O11 ? ? SING C6 H6 ? ? SING C3' C2' ? ? SING C3' O3' ? ? SING C3' H3' ? ? SING C2' H2' ? ? SING C2' H2'' ? ? SING O3' HO3' ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $5'-D(*GP*TP*AP*CP*(NCX)P*AP*CP*GP*CP*GP*TP*TP*GP*TP*AP*C)-3'_ . . . . . . 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 $5'-D(*GP*TP*AP*CP*(NCX)P*AP*CP*GP*CP*GP*TP*TP*GP*TP*AP*C)-3'_ 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.9 mM DNA; 20 mM phosphate buffer pH 6.9, 100 mM NaCl, 0.2 mM EDTA' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $5'-D(*GP*TP*AP*CP*(NCX)P*AP*CP*GP*CP*GP*TP*TP*GP*TP*AP*C)-3'_ 1.9 mM 'natural abundance' 'phosphate buffer' 20 mM 'natural abundance' NaCL 100 mM 'natural abundance' EDTA 0.2 mM 'natural abundance' D2O 100 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1.9 mM DNA; 20 mM phosphate buffer pH 6.9, 100 mM NaCl, 0.2 mM EDTA' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $5'-D(*GP*TP*AP*CP*(NCX)P*AP*CP*GP*CP*GP*TP*TP*GP*TP*AP*C)-3'_ 1.9 mM 'natural abundance' 'phosphate buffer' 20 mM 'natural abundance' NaCL 100 mM 'natural abundance' EDTA 0.2 mM 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_topspin _Saveframe_category software _Name topspin _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bruker biospin corporation' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2004 loop_ _Vendor _Address _Electronic_address 'F. Delaglio, S. Grzesiek, G. Zhu, G.W. Vuister, J. Pfeifer and A. Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_Sparky _Saveframe_category software _Name Sparky _Version 3.110 loop_ _Vendor _Address _Electronic_address 'T.D. Goddard and D.G. Kneller' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_amber _Saveframe_category software _Name amber _Version 8.0 loop_ _Vendor _Address _Electronic_address 'D.A. Case et al.' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample_1 save_ save_2D_1H-31P_HETCOR_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-31P HETCOR' _Sample_label $sample_1 save_ save_2D_ROESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D ROESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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' 120 . mM pH 6.9 . pH pressure 1 . atm temperature 311 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details 'DIFFERENT TEMPERATURE' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 120 . mM pH 6.9 . pH pressure 1 . atm temperature 287 . 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 H 1 'methyl protons' ppm 0.00 external direct . . . 1.000000000 DSS P 31 'methyl protons' ppm 0.0 external 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D NOESY' '2D DQF-COSY' '2D TOCSY' '2D 1H-31P HETCOR' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'modified DNA monomer' _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 DG H1 H 12.86 . 1 2 1 1 DG H1' H 6.02 . 1 3 1 1 DG H2' H 2.66 . 1 4 1 1 DG H2'' H 2.78 . 1 5 1 1 DG H3' H 4.85 . 1 6 1 1 DG H4' H 4.25 . 1 7 1 1 DG H5' H 3.80 . 2 8 1 1 DG H5'' H 4.15 . 2 9 1 1 DG H8 H 7.96 . 1 10 2 2 DT H1' H 5.83 . 1 11 2 2 DT H2' H 2.18 . 1 12 2 2 DT H2'' H 2.48 . 1 13 2 2 DT H3 H 13.75 . 1 14 2 2 DT H3' H 4.93 . 1 15 2 2 DT H4' H 4.25 . 1 16 2 2 DT H5' H 4.13 . 2 17 2 2 DT H5'' H 4.13 . 2 18 2 2 DT H6 H 7.42 . 1 19 2 2 DT H71 H 1.48 . 1 20 2 2 DT H72 H 1.48 . 1 21 2 2 DT H73 H 1.48 . 1 22 2 2 DT P P -4.25 . 1 23 3 3 DA H1' H 6.21 . 1 24 3 3 DA H2 H 7.60 . 1 25 3 3 DA H2' H 2.73 . 1 26 3 3 DA H2'' H 2.87 . 1 27 3 3 DA H3' H 5.06 . 1 28 3 3 DA H4' H 4.43 . 1 29 3 3 DA H5' H 4.13 . 2 30 3 3 DA H5'' H 4.21 . 2 31 3 3 DA H8 H 8.30 . 1 32 3 3 DA H61 H 6.38 . 1 33 3 3 DA H62 H 7.97 . 1 34 3 3 DA P P -4.07 . 1 35 4 4 DC H1' H 5.75 . 1 36 4 4 DC H2' H 1.83 . 1 37 4 4 DC H2'' H 2.12 . 1 38 4 4 DC H3' H 4.75 . 1 39 4 4 DC H4' H 4.15 . 1 40 4 4 DC H5 H 5.40 . 1 41 4 4 DC H5' H 4.17 . 2 42 4 4 DC H5'' H 4.29 . 2 43 4 4 DC H6 H 7.27 . 1 44 4 4 DC H41 H 6.86 . 1 45 4 4 DC H42 H 8.19 . 1 46 4 4 DC P P -4.07 . 1 47 5 5 NCX H1' H 5.75 . 1 48 5 5 NCX H2' H 2.35 . 1 49 5 5 NCX H2'' H 2.60 . 1 50 5 5 NCX H3 H 6.87 . 1 51 5 5 NCX H2 H 7.40 . 1 52 5 5 NCX H8 H 7.96 . 1 53 5 5 NCX H3' H 4.93 . 1 54 5 5 NCX H4' H 4.27 . 1 55 5 5 NCX H5' H 3.95 . 2 56 5 5 NCX H5'' H 4.09 . 2 57 5 5 NCX H6 H 7.92 . 1 58 5 5 NCX HH71 H 6.64 . 1 59 5 5 NCX HH72 H 7.44 . 1 60 5 5 NCX P P -4.19 . 1 61 6 6 DA H1' H 5.99 . 1 62 6 6 DA H2 H 7.44 . 1 63 6 6 DA H2' H 2.70 . 1 64 6 6 DA H2'' H 2.72 . 1 65 6 6 DA H3' H 5.01 . 1 66 6 6 DA H4' H 4.40 . 1 67 6 6 DA H5' H 4.15 . 2 68 6 6 DA H5'' H 4.15 . 2 69 6 6 DA H8 H 8.13 . 1 70 6 6 DA P P -4.10 . 1 71 7 7 DC H1' H 5.47 . 1 72 7 7 DC H2' H 1.88 . 1 73 7 7 DC H2'' H 2.27 . 1 74 7 7 DC H3' H 4.74 . 1 75 7 7 DC H4' H 4.15 . 1 76 7 7 DC H5 H 5.13 . 1 77 7 7 DC H5' H 4.11 . 2 78 7 7 DC H5'' H 4.20 . 2 79 7 7 DC H6 H 7.17 . 1 80 7 7 DC H41 H 6.40 . 1 81 7 7 DC H42 H 8.01 . 1 82 7 7 DC P P -4.25 . 1 83 8 8 DG H1 H 12.95 . 1 84 8 8 DG H1' H 5.88 . 1 85 8 8 DG H2' H 2.60 . 1 86 8 8 DG H2'' H 2.71 . 1 87 8 8 DG H3' H 4.97 . 1 88 8 8 DG H4' H 4.35 . 1 89 8 8 DG H5' H 4.01 . 2 90 8 8 DG H5'' H 4.11 . 2 91 8 8 DG H8 H 7.82 . 1 92 8 8 DG P P -3.90 . 1 93 9 9 DC H1' H 5.69 . 1 94 9 9 DC H2' H 1.87 . 1 95 9 9 DC H2'' H 2.29 . 1 96 9 9 DC H3' H 4.82 . 1 97 9 9 DC H4' H 4.14 . 1 98 9 9 DC H5 H 5.28 . 1 99 9 9 DC H5' H 4.12 . 2 100 9 9 DC H5'' H 4.20 . 2 101 9 9 DC H6 H 7.22 . 1 102 9 9 DC H41 H 6.40 . 1 103 9 9 DC H42 H 8.27 . 1 104 9 9 DC P P -4.24 . 1 105 10 10 DG H1 H 12.69 . 1 106 10 10 DG H1' H 5.93 . 1 107 10 10 DG H2' H 2.64 . 1 108 10 10 DG H2'' H 2.64 . 1 109 10 10 DG H3' H 5.00 . 1 110 10 10 DG H4' H 4.36 . 1 111 10 10 DG H5' H 4.03 . 2 112 10 10 DG H5'' H 4.13 . 2 113 10 10 DG H8 H 7.87 . 1 114 10 10 DG P P -4.09 . 1 115 11 11 DT H1' H 6.20 . 1 116 11 11 DT H2' H 2.30 . 1 117 11 11 DT H2'' H 2.49 . 1 118 11 11 DT H3' H 4.92 . 1 119 11 11 DT H4' H 4.22 . 1 120 11 11 DT H5' H 4.16 . 2 121 11 11 DT H5'' H 4.26 . 2 122 11 11 DT H6 H 7.38 . 1 123 11 11 DT H71 H 1.70 . 1 124 11 11 DT H72 H 1.70 . 1 125 11 11 DT H73 H 1.70 . 1 126 11 11 DT P P -3.91 . 1 127 12 12 DT H1' H 5.88 . 1 128 12 12 DT H2' H 2.18 . 1 129 12 12 DT H2'' H 2.48 . 1 130 12 12 DT H3' H 4.79 . 1 131 12 12 DT H4' H 4.26 . 1 132 12 12 DT H5' H 4.08 . 2 133 12 12 DT H5'' H 4.08 . 2 134 12 12 DT H6 H 7.24 . 1 135 12 12 DT H71 H 1.57 . 1 136 12 12 DT H72 H 1.57 . 1 137 12 12 DT H73 H 1.57 . 1 138 12 12 DT P P -4.02 . 1 139 13 13 DG H1 H 12.51 . 1 140 13 13 DG H1' H 5.87 . 1 141 13 13 DG H2' H 2.71 . 1 142 13 13 DG H2'' H 2.76 . 1 143 13 13 DG H3' H 4.94 . 1 144 13 13 DG H4' H 4.35 . 1 145 13 13 DG H5' H 4.04 . 2 146 13 13 DG H5'' H 4.09 . 2 147 13 13 DG H8 H 7.99 . 1 148 13 13 DG P P -4.25 . 1 149 14 14 DT H1' H 5.73 . 1 150 14 14 DT H2' H 2.06 . 1 151 14 14 DT H2'' H 2.41 . 1 152 14 14 DT H3 H 13.50 . 1 153 14 14 DT H3' H 4.86 . 1 154 14 14 DT H4' H 4.17 . 1 155 14 14 DT H5' H 4.14 . 2 156 14 14 DT H5'' H 4.14 . 2 157 14 14 DT H6 H 7.26 . 1 158 14 14 DT H71 H 1.48 . 1 159 14 14 DT H72 H 1.48 . 1 160 14 14 DT H73 H 1.48 . 1 161 14 14 DT P P -4.39 . 1 162 15 15 DA H1' H 6.30 . 1 163 15 15 DA H2 H 7.71 . 1 164 15 15 DA H2' H 2.72 . 1 165 15 15 DA H2'' H 2.88 . 1 166 15 15 DA H3' H 5.03 . 1 167 15 15 DA H4' H 4.40 . 1 168 15 15 DA H5' H 4.12 . 2 169 15 15 DA H5'' H 4.17 . 2 170 15 15 DA H8 H 8.29 . 1 171 15 15 DA H61 H 6.42 . 1 172 15 15 DA H62 H 8.04 . 1 173 15 15 DA P P -4.11 . 1 174 16 16 DC H1' H 6.12 . 1 175 16 16 DC H2' H 2.12 . 1 176 16 16 DC H2'' H 2.18 . 1 177 16 16 DC H3' H 4.49 . 1 178 16 16 DC H4' H 4.05 . 1 179 16 16 DC H5 H 5.50 . 1 180 16 16 DC H5' H 4.09 . 1 181 16 16 DC H5'' H 4.27 . 1 182 16 16 DC H6 H 7.43 . 1 183 16 16 DC H41 H 6.91 . 1 184 16 16 DC H42 H 8.20 . 1 185 16 16 DC P P -4.02 . 1 stop_ save_