data_17887 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; DNA sequence context conceals alpha anomeric lesion ; _BMRB_accession_number 17887 _BMRB_flat_file_name bmr17887.str _Entry_type original _Submission_date 2011-08-27 _Accession_date 2011-08-27 _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 Cunningham Richard P. . 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" 177 "13C chemical shifts" 56 "31P chemical shifts" 18 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-02-14 update BMRB 'update entry citation' 2012-01-18 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_Johnson_et_al. _Saveframe_category entry_citation _Citation_full . _Citation_title 'DNA Sequence Context Conceals -Anomeric Lesions.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22227386 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Johnson Christopher N. . 2 Spring Alexander M. . 3 Desai Sunil . . 4 Cunningham Richard P. . 5 Germann Markus W. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 416 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 425 _Page_last 437 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'alpha anomeric lesion' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label DNA_chain_1 $DNA_chain_1 DNA_chain_2 $DNA_chain_2 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_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common DNA_(5'-D(*GP*TP*CP*CP*ADA*GP*GP*AP*CP*G)-3')_ _Molecular_mass 2756.833 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 10 _Mol_residue_sequence GTCCXGGACG loop_ _Residue_seq_code _Residue_label 1 DG 2 DT 3 DC 4 DC 5 A3A 6 DG 7 DG 8 DA 9 DC 10 DG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_DNA_chain_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common DNA_(5'-D(*CP*GP*TP*CP*CP*TP*GP*GP*AP*C)-3')_ _Molecular_mass 3021.004 _Mol_thiol_state 'not present' _Details . _Residue_count 10 _Mol_residue_sequence CGTCCTGGAC loop_ _Residue_seq_code _Residue_label 1 DC 2 DG 3 DT 4 DC 5 DC 6 DT 7 DG 8 DG 9 DA 10 DC stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_A3A _Saveframe_category polymer_residue _Mol_type 'DNA LINKING' _Name_common 2'DEOXY-ALPHA-ANOMERIC-ADENOSINE-5'-PHOSPHATE _BMRB_code . _PDB_code A3A _Standard_residue_derivative . _Molecular_mass 331.222 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Sep 27 14:34:21 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C8A C8A C . 0 . ? N9A N9A N . 0 . ? C4A C4A C . 0 . ? C5A C5A C . 0 . ? N7A N7A N . 0 . ? N3A N3A N . 0 . ? C2A C2A C . 0 . ? N1A N1A N . 0 . ? C6A C6A C . 0 . ? N6A N6A N . 0 . ? P P P . 0 . ? OP1 OP1 O . 0 . ? OP2 OP2 O . 0 . ? O6' O6' O . 0 . ? C5' C5' C . 0 . ? C4' C4' C . 0 . ? O5' O5' O . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? C2' C2' C . 0 . ? C1' C1' C . 0 . ? O1 O1 O . 0 . ? H8A H8A H . 0 . ? H2A H2A H . 0 . ? HN61 HN61 H . 0 . ? HN62 HN62 H . 0 . ? H2P H2P H . 0 . ? H5' H5' H . 0 . ? H5'' H5'' H . 0 . ? H4' H4' H . 0 . ? H3' H3' H . 0 . ? H1 H1 H . 0 . ? H2' H2' H . 0 . ? H2'' H2'' H . 0 . ? H1' H1' H . 0 . ? HO1 HO1 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 C8A N9A ? ? DOUB C8A N7A ? ? SING C8A H8A ? ? SING N9A C4A ? ? SING N9A C1' ? ? DOUB C4A C5A ? ? SING C4A N3A ? ? SING C5A N7A ? ? SING C5A C6A ? ? DOUB N3A C2A ? ? SING C2A N1A ? ? SING C2A H2A ? ? DOUB N1A C6A ? ? SING C6A N6A ? ? SING N6A HN61 ? ? SING N6A HN62 ? ? DOUB P OP1 ? ? SING P OP2 ? ? SING P O6' ? ? SING P O1 ? ? SING OP2 H2P ? ? SING O6' C5' ? ? SING C5' C4' ? ? SING C5' H5' ? ? SING C5' H5'' ? ? SING C4' O5' ? ? SING C4' C3' ? ? SING C4' H4' ? ? SING O5' C1' ? ? SING C3' O3' ? ? SING C3' C2' ? ? SING C3' H3' ? ? SING O3' H1 ? ? SING C2' C1' ? ? SING C2' H2' ? ? SING C2' H2'' ? ? SING C1' H1' ? ? SING O1 HO1 ? ? 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_1 . . . . n/a n/a $DNA_chain_2 . . . . n/a n/a 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_1 'chemical synthesis' . n/a n/a . . $DNA_chain_2 'chemical synthesis' . n/a n/a . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_water_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DNA_chain_1 0.75 mM 'natural abundance' $DNA_chain_2 0.75 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' D2O 10 % 'natural abundance' DSS 0.2 uM 'natural abundance' EDTA 2 mM 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ save_D2O_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DNA_chain_1 0.75 mM 'natural abundance' $DNA_chain_2 0.75 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' D2O 100 % 'natural abundance' DSS 0.2 uM 'natural abundance' EDTA 2 mM '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' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.3 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CORMA _Saveframe_category software _Name CORMA _Version . loop_ _Vendor _Address _Electronic_address 'Thomas James' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_MARDGIRAS _Saveframe_category software _Name MARDGIRAS _Version . loop_ _Vendor _Address _Electronic_address 'Thomas James' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CURVES _Saveframe_category software _Name CURVES _Version 5.1 loop_ _Vendor _Address _Electronic_address 'Heinz Sklenar' . . 'Richard Lavery' . . stop_ loop_ _Task analysis 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_1-1_jump_return_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1-1 jump return' _Sample_label $water_sample save_ save_1D_NOE_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1D NOE' _Sample_label $water_sample save_ save_1-1_NOESY_2D_150_ms_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1-1 NOESY 2D 150 ms' _Sample_label $water_sample save_ save_Low_Flip_COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'Low Flip COSY' _Sample_label $D2O_sample save_ save_TOCYS_5 _Saveframe_category NMR_applied_experiment _Experiment_name TOCYS _Sample_label $D2O_sample save_ save_2D_1H_1H_NOESY_75_ms_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H 1H NOESY 75 ms' _Sample_label $D2O_sample save_ save_2D_1H_1H_NOESY_125_ms_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H 1H NOESY 125 ms' _Sample_label $D2O_sample save_ save_2D_1H-1H_NOESY_250_ms_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY 250 ms' _Sample_label $D2O_sample save_ save_Constant_Time_COSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name 'Constant Time COSY' _Sample_label $D2O_sample save_ save_2D_1H-13C_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $D2O_sample save_ save_2D_1H-31P_CORR_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-31P CORR' _Sample_label $D2O_sample save_ save_1D_31P_12 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 31P' _Sample_label $D2O_sample 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' 50 . mM pH 6.65 . pH pressure 1 . atm temperature 276 . 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' 50 . mM pH* 7.05 . 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 ; 13C referenced indirectly to 1H 31P referenced to 85% H3PO4 in external tube ; 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 protons ppm 0 external indirect . . . 0.251449530 DSS H 1 protons ppm 0 internal direct . . . 1.000000000 DSS P 31 '85% H3PO4' ppm 0 external direct . . . 1.000000000 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '1-1 jump return' TOCYS '2D 1H 1H NOESY 75 ms' '2D 1H 1H NOESY 125 ms' '2D 1H-1H NOESY 250 ms' '1D 31P' stop_ loop_ _Sample_label $water_sample $D2O_sample stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name DNA_chain_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 DG H1 H 12.923 . 1 2 1 1 DG H3' H 4.817 0.003 1 3 1 1 DG H4' H 4.236 0.002 1 4 1 1 DG H5' H 3.839 0.000 1 5 1 1 DG H5'' H 3.787 0.000 1 6 1 1 DG H8 H 7.981 0.002 1 7 1 1 DG C1' C 86.500 . 1 8 1 1 DG C3' C 77.600 . 1 9 2 2 DT H1' H 6.195 0.002 1 10 2 2 DT H2' H 2.320 0.002 1 11 2 2 DT H2'' H 2.620 0.003 1 12 2 2 DT H3 H 13.957 . 1 13 2 2 DT H3' H 4.933 0.002 1 14 2 2 DT H4' H 4.333 0.002 1 15 2 2 DT H5' H 4.176 0.000 1 16 2 2 DT H5'' H 4.183 0.000 1 17 2 2 DT H6 H 7.526 0.002 1 18 2 2 DT H71 H 1.352 0.002 1 19 2 2 DT H72 H 1.352 0.002 1 20 2 2 DT H73 H 1.352 0.002 1 21 2 2 DT C1' C 86.240 . 1 22 2 2 DT C3' C 78.780 . 1 23 2 2 DT C6 C 139.08 . 1 24 2 2 DT P P -0.460 . 1 25 3 3 DC H1' H 6.036 0.004 1 26 3 3 DC H2' H 2.300 0.001 1 27 3 3 DC H2'' H 2.578 0.004 1 28 3 3 DC H3' H 4.841 0.003 1 29 3 3 DC H5 H 5.682 0.002 1 30 3 3 DC H6 H 7.626 0.004 1 31 3 3 DC C1' C 86.610 . 1 32 3 3 DC C3' C 76.700 . 1 33 3 3 DC P P -0.245 . 1 34 4 4 DC H1' H 6.070 0.003 1 35 4 4 DC H2' H 2.415 0.003 1 36 4 4 DC H2'' H 2.543 0.006 1 37 4 4 DC H3' H 4.881 0.004 1 38 4 4 DC H4' H 4.206 0.001 1 39 4 4 DC H6 H 7.606 0.003 1 40 4 4 DC C1' C 86.610 . 1 41 4 4 DC C3' C 76.650 . 1 42 4 4 DC P P -0.065 . 1 43 5 5 A3A C1' C 88.580 . 1 44 5 5 A3A C3' C 78.110 . 1 45 5 5 A3A C8A C 141.36 . 1 46 5 5 A3A H1' H 5.937 0.002 1 47 5 5 A3A H2' H 2.654 0.125 1 48 5 5 A3A H2'' H 2.564 0.128 1 49 5 5 A3A H3' H 5.017 0.002 1 50 5 5 A3A H4' H 4.949 0.001 1 51 5 5 A3A H5' H 4.140 0.000 1 52 5 5 A3A H5'' H 4.128 0.000 1 53 5 5 A3A H8A H 7.901 0.002 1 54 5 5 A3A P P 0.186 . 1 55 6 6 DG H1 H 12.880 . 1 56 6 6 DG H1' H 5.675 0.003 1 57 6 6 DG H2' H 2.350 0.003 1 58 6 6 DG H2'' H 2.703 0.003 1 59 6 6 DG H3' H 4.877 0.002 1 60 6 6 DG H4' H 4.304 0.002 1 61 6 6 DG H5' H 4.091 0.000 1 62 6 6 DG H5'' H 4.096 0.000 1 63 6 6 DG H8 H 7.261 0.002 1 64 6 6 DG C1' C 85.120 . 1 65 6 6 DG C3' C 79.720 . 1 66 6 6 DG C8 C 137.91 . 1 67 6 6 DG P P 1.123 . 1 68 7 7 DG H1 H 12.809 . 1 69 7 7 DG H1' H 5.544 0.008 1 70 7 7 DG H2' H 2.516 0.003 1 71 7 7 DG H2'' H 2.691 0.002 1 72 7 7 DG H3' H 4.949 0.002 1 73 7 7 DG H4' H 4.322 0.003 1 74 7 7 DG H5' H 4.142 0.000 1 75 7 7 DG H5'' H 4.109 0.000 1 76 7 7 DG H8 H 7.564 0.002 1 77 7 7 DG C1' C 83.960 . 1 78 7 7 DG C3' C 78.400 . 1 79 7 7 DG C8 C 137.39 . 1 80 7 7 DG P P -0.440 . 1 81 8 8 DA H1' H 6.217 0.002 1 82 8 8 DA H2 H 7.932 0.002 1 83 8 8 DA H2' H 2.605 0.003 1 84 8 8 DA H2'' H 2.864 0.002 1 85 8 8 DA H3' H 5.017 0.002 1 86 8 8 DA H4' H 4.447 0.002 1 87 8 8 DA H5' H 4.201 0.000 1 88 8 8 DA H5'' H 4.168 0.000 1 89 8 8 DA H8 H 8.144 0.002 1 90 8 8 DA C1' C 85.120 . 1 91 8 8 DA C3' C 78.110 . 1 92 8 8 DA C8 C 140.97 . 1 93 8 8 DA P P -0.242 . 1 94 9 9 DC H1' H 5.668 0.002 1 95 9 9 DC H2' H 1.854 0.002 1 96 9 9 DC H2'' H 2.283 0.003 1 97 9 9 DC H3' H 4.797 0.002 1 98 9 9 DC H4' H 4.120 0.002 1 99 9 9 DC H5 H 5.269 0.002 1 100 9 9 DC H5' H 4.225 0.000 1 101 9 9 DC H5'' H 4.218 0.000 1 102 9 9 DC H6 H 7.220 0.002 1 103 9 9 DC C1' C 85.530 . 1 104 9 9 DC C3' C 76.050 . 1 105 9 9 DC C6 C 142.29 . 1 106 9 9 DC P P -0.334 . 1 107 10 10 DG H1 H 13.076 . 1 108 10 10 DG H1' H 6.153 0.002 1 109 10 10 DG H2' H 2.582 0.002 1 110 10 10 DG H2'' H 2.360 0.002 1 111 10 10 DG H3' H 4.655 0.002 1 112 10 10 DG H4' H 4.175 0.002 1 113 10 10 DG H5' H 4.125 0.000 1 114 10 10 DG H5'' H 4.084 0.000 1 115 10 10 DG H8 H 7.888 0.003 1 116 10 10 DG C1' C 84.860 . 1 117 10 10 DG C3' C 73.400 . 1 118 10 10 DG C8 C 139.21 . 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '1-1 jump return' TOCYS '2D 1H 1H NOESY 75 ms' '2D 1H 1H NOESY 125 ms' '2D 1H-1H NOESY 250 ms' '1D 31P' stop_ loop_ _Sample_label $water_sample $D2O_sample stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name DNA_chain_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 11 1 DC H1' H 5.795 0.002 1 2 11 1 DC H2' H 2.074 0.002 1 3 11 1 DC H2'' H 2.463 0.002 1 4 11 1 DC H3' H 4.716 0.002 1 5 11 1 DC H4' H 4.080 0.002 1 6 11 1 DC H5 H 5.917 0.004 1 7 11 1 DC H6 H 7.668 0.003 1 8 11 1 DC C1' C 88.010 . 1 9 11 1 DC C3' C 77.750 . 1 10 11 1 DC C6 C 143.29 . 1 11 11 1 DC P P -0.027 . 1 12 12 2 DG H1 H 12.923 . 1 13 12 2 DG H1' H 6.045 0.007 1 14 12 2 DG H2' H 2.717 0.004 1 15 12 2 DG H2'' H 2.849 0.003 1 16 12 2 DG H3' H 4.994 0.003 1 17 12 2 DG H4' H 4.395 0.003 1 18 12 2 DG H5' H 4.039 0.000 1 19 12 2 DG H5'' H 4.124 0.000 1 20 12 2 DG H8 H 8.004 0.003 1 21 12 2 DG C1' C 84.690 . 1 22 12 2 DG C3' C 79.720 . 1 23 12 2 DG C8 C 138.42 . 1 24 12 2 DG P P -0.510 . 1 25 13 3 DT H1' H 6.096 0.003 1 26 13 3 DT H2' H 2.242 0.004 1 27 13 3 DT H2'' H 2.578 0.002 1 28 13 3 DT H3 H 13.758 . 1 29 13 3 DT H3' H 4.901 0.002 1 30 13 3 DT H4' H 4.281 0.003 1 31 13 3 DT H5' H 4.249 0.000 1 32 13 3 DT H5'' H 4.194 0.000 1 33 13 3 DT H6 H 7.321 0.003 1 34 13 3 DT H71 H 1.451 0.002 1 35 13 3 DT H72 H 1.451 0.002 1 36 13 3 DT H73 H 1.451 0.002 1 37 13 3 DT C1' C 85.630 . 1 38 13 3 DT C3' C 77.780 . 1 39 13 3 DT C6 C 142.77 . 1 40 13 3 DT P P -0.878 . 1 41 14 4 DC H1' H 5.952 0.003 1 42 14 4 DC H2' H 2.295 0.002 1 43 14 4 DC H2'' H 2.500 0.003 1 44 14 4 DC H3' H 4.811 0.002 1 45 14 4 DC H4' H 4.210 0.007 1 46 14 4 DC H5 H 5.682 0.001 1 47 14 4 DC H5' H 4.150 0.000 1 48 14 4 DC H5'' H 4.190 0.000 1 49 14 4 DC H6 H 7.609 0.003 1 50 14 4 DC C1' C 86.680 . 1 51 14 4 DC C3' C 76.420 . 1 52 14 4 DC P P -0.586 . 1 53 15 5 DC H1' H 5.957 0.003 1 54 15 5 DC H2' H 2.145 0.002 1 55 15 5 DC H2'' H 2.587 0.002 1 56 15 5 DC H3' H 4.758 0.002 1 57 15 5 DC H4' H 4.190 0.003 1 58 15 5 DC H5 H 5.560 0.003 1 59 15 5 DC H5' H 4.124 0.000 1 60 15 5 DC H5'' H 4.114 0.000 1 61 15 5 DC H6 H 7.539 0.002 1 62 15 5 DC C1' C 86.910 . 1 63 15 5 DC C3' C 76.620 . 1 64 15 5 DC C6 C 142.78 . 1 65 15 5 DC P P -0.358 . 1 66 16 6 DT H1' H 5.714 0.004 1 67 16 6 DT H2' H 2.316 0.003 1 68 16 6 DT H2'' H 2.514 0.002 1 69 16 6 DT H3 H 13.480 . 1 70 16 6 DT H3' H 4.845 0.001 1 71 16 6 DT H4' H 4.202 0.002 1 72 16 6 DT H5' H 4.110 0.000 1 73 16 6 DT H5'' H 4.081 0.000 1 74 16 6 DT H6 H 7.390 0.002 1 75 16 6 DT H71 H 1.623 0.002 1 76 16 6 DT H72 H 1.623 0.002 1 77 16 6 DT H73 H 1.623 0.002 1 78 16 6 DT C1' C 85.810 . 1 79 16 6 DT C3' C 77.910 . 1 80 16 6 DT C6 C 137.98 . 1 81 16 6 DT P P -0.826 . 1 82 17 7 DG H1 H 12.356 . 1 83 17 7 DG H1' H 5.745 0.007 1 84 17 7 DG H2' H 2.491 0.003 1 85 17 7 DG H2'' H 2.732 0.003 1 86 17 7 DG H3' H 4.947 0.002 1 87 17 7 DG H4' H 4.315 0.002 1 88 17 7 DG H5' H 4.155 0.000 1 89 17 7 DG H5'' H 4.083 0.000 1 90 17 7 DG H8 H 7.660 0.002 1 91 17 7 DG C1' C 84.890 . 1 92 17 7 DG C3' C 78.950 . 1 93 17 7 DG C8 C 138.00 . 1 94 17 7 DG P P -0.648 . 1 95 18 8 DG H1 H 12.790 . 1 96 18 8 DG H1' H 5.579 0.004 1 97 18 8 DG H2' H 2.564 0.001 1 98 18 8 DG H2'' H 2.708 0.002 1 99 18 8 DG H3' H 4.962 0.002 1 100 18 8 DG H4' H 4.332 0.003 1 101 18 8 DG H5' H 4.150 0.000 1 102 18 8 DG H5'' H 4.135 0.000 1 103 18 8 DG H8 H 7.645 0.004 1 104 18 8 DG C1' C 84.020 . 1 105 18 8 DG C3' C 78.530 . 1 106 18 8 DG C8 C 137.44 . 1 107 18 8 DG P P -0.720 . 1 108 19 9 DA H1' H 6.244 0.002 1 109 19 9 DA H2 H 8.014 0.002 1 110 19 9 DA H2' H 2.587 0.002 1 111 19 9 DA H2'' H 2.870 0.004 1 112 19 9 DA H3' H 4.980 0.003 1 113 19 9 DA H4' H 4.405 0.002 1 114 19 9 DA H5' H 4.207 0.000 1 115 19 9 DA H5'' H 4.198 0.000 1 116 19 9 DA H8 H 8.097 0.002 1 117 19 9 DA C1' C 85.120 . 1 118 19 9 DA C3' C 77.980 . 1 119 19 9 DA C8 C 140.77 . 1 120 19 9 DA P P -0.606 . 1 121 20 10 DC H1' H 6.059 0.003 1 122 20 10 DC H2' H 2.083 0.029 1 123 20 10 DC H2'' H 2.081 0.026 1 124 20 10 DC H3' H 4.459 0.002 1 125 20 10 DC H4' H 3.999 0.002 1 126 20 10 DC H5 H 5.311 0.002 1 127 20 10 DC H5' H 4.052 0.000 1 128 20 10 DC H5'' H 4.058 0.000 1 129 20 10 DC H6 H 7.305 0.003 1 130 20 10 DC C1' C 86.130 . 1 131 20 10 DC C3' C 71.080 . 1 132 20 10 DC C6 C 138.54 . 1 133 20 10 DC P P -0.616 . 1 stop_ save_