data_11608 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SOLUTION STRUCTURE OF DNA CONTAINING METALLO-BASE-PAIR ; _BMRB_accession_number 11608 _BMRB_flat_file_name bmr11608.str _Entry_type original _Submission_date 2016-03-22 _Accession_date 2016-04-06 _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 Dairaku Takenori . . 2 Furuita Kyoko . . 3 Sato Hajime . . 4 Sebera Jakub . . 5 Nakashima Katsuyuki . . 6 Kondo Jiro . . 7 Yamanaka Daichi . . 8 Kondo Yoshinori . . 9 Okamoto Itaru . . 10 Ono Akira . . 11 Sychrovsky Vladimir . . 12 Kojima Chojiro . . 13 Tanaka Yoshiyuki . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 244 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-08-22 original BMRB . stop_ _Original_release_date 2016-08-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure Determination of an AgI-Mediated Cytosine-Cytosine Base Pair within DNA Duplex in Solution with 1H/15N/109Ag NMR Spectroscopy ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27505707 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dairaku Takenori . . 2 Furuita Kyoko . . 3 Sato Hajime . . 4 Sebera Jakub . . 5 Nakashima Katsuyuki . . 6 Kondo Jiro . . 7 Yamanaka Daichi . . 8 Kondo Yoshinori . . 9 Okamoto Itaru . . 10 Ono Akira . . 11 Sychrovsky Vladimir . . 12 Kojima Chojiro . . 13 Tanaka Yoshiyuki . . stop_ _Journal_abbreviation 'Chem. Eur. J.' _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 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'DNA CONTAINING METALLO-BASE-PAIR' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "DNA (5'-D(*TP*AP*AP*TP*AP*TP*AP*CP*TP*TP*AP*AP*TP*TP*A)-3')" $DNA_(5'-D(*TP*AP*AP*TP*AP*TP*AP*CP*TP*TP*AP*AP*TP*TP*A)-3') "DNA (5'-D(*TP*AP*AP*TP*TP*AP*AP*CP*TP*AP*TP*AP*TP*TP*A)-3')" $DNA_(5'-D(*TP*AP*AP*TP*TP*AP*AP*CP*TP*AP*TP*AP*TP*TP*A)-3') 'SILVER ION' $entity_AG 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_(5'-D(*TP*AP*AP*TP*AP*TP*AP*CP*TP*TP*AP*AP*TP*TP*A)-3') _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common DNA_(5'-D(*TP*AP*AP*TP*AP*TP*AP*CP*TP*TP*AP*AP*TP*TP*A)-3') _Molecular_mass 4566.059 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 15 _Mol_residue_sequence ; TAATATACTTAATTA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 DT 2 2 DA 3 3 DA 4 4 DT 5 5 DA 6 6 DT 7 7 DA 8 8 DC 9 9 DT 10 10 DT 11 11 DA 12 12 DA 13 13 DT 14 14 DT 15 15 DA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_DNA_(5'-D(*TP*AP*AP*TP*TP*AP*AP*CP*TP*AP*TP*AP*TP*TP*A)-3') _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common DNA_(5'-D(*TP*AP*AP*TP*TP*AP*AP*CP*TP*AP*TP*AP*TP*TP*A)-3') _Molecular_mass 4566.059 _Mol_thiol_state 'not present' _Details . _Residue_count 15 _Mol_residue_sequence ; TAATTAACTATATTA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 16 DT 2 17 DA 3 18 DA 4 19 DT 5 20 DT 6 21 DA 7 22 DA 8 23 DC 9 24 DT 10 25 DA 11 26 DT 12 27 DA 13 28 DT 14 29 DT 15 30 DA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_AG _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'SILVER ION' _BMRB_code AG _PDB_code AG _Molecular_mass 107.868 _Mol_charge 1 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons AG AG AG . 1 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $DNA_(5'-D(*TP*AP*AP*TP*AP*TP*AP*CP*TP*TP*AP*AP*TP*TP*A)-3') . . . . . . $DNA_(5'-D(*TP*AP*AP*TP*TP*AP*AP*CP*TP*AP*TP*AP*TP*TP*A)-3') . . . . . . $entity_AG . . . . . . 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_(5'-D(*TP*AP*AP*TP*AP*TP*AP*CP*TP*TP*AP*AP*TP*TP*A)-3') 'chemical synthesis' . . . . . $DNA_(5'-D(*TP*AP*AP*TP*TP*AP*AP*CP*TP*AP*TP*AP*TP*TP*A)-3') 'chemical synthesis' . . . . . $entity_AG 'obtained from a vendor' . . . . . 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 $DNA_(5'-D(*TP*AP*AP*TP*AP*TP*AP*CP*TP*TP*AP*AP*TP*TP*A)-3') 2 mM 'natural abundance' $DNA_(5'-D(*TP*AP*AP*TP*TP*AP*AP*CP*TP*AP*TP*AP*TP*TP*A)-3') 2 mM 'natural abundance' AgNO3 2.1 mM 'natural abundance' NaNO3 100 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DNA_(5'-D(*TP*AP*AP*TP*AP*TP*AP*CP*TP*TP*AP*AP*TP*TP*A)-3') 2 mM 'natural abundance' $DNA_(5'-D(*TP*AP*AP*TP*TP*AP*AP*CP*TP*AP*TP*AP*TP*TP*A)-3') 2 mM 'natural abundance' AgNO3 2.1 mM 'natural abundance' NaNO3 100 mM 'natural abundance' D2O 100 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_MARDIGRAS _Saveframe_category software _Name MARDIGRAS _Version . loop_ _Vendor _Address _Electronic_address 'Thomas L. James' . . stop_ loop_ _Task 'data analysis' 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 950 _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_2 save_ save_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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' 0.1 . M pH 6.9 . 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' 0.1 . M pH 7.1 . 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 H 1 'methyl protons' ppm 0.00 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 '2D 1H-1H NOESY' '2D DQF-COSY' '2D 1H-13C HSQC' 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 "DNA (5'-D(*TP*AP*AP*TP*AP*TP*AP*CP*TP*TP*AP*AP*TP*TP*A)-3')" _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 DT H1' H 5.73 0.01 1 2 1 1 DT H2' H 1.61 0.01 1 3 1 1 DT H2'' H 2.11 0.01 1 4 1 1 DT H3' H 4.59 0.01 1 5 1 1 DT H6 H 7.25 0.01 1 6 1 1 DT H71 H 1.59 0.01 2 7 1 1 DT H72 H 1.59 0.01 2 8 1 1 DT H73 H 1.59 0.01 2 9 2 2 DA H1' H 5.92 0.01 1 10 2 2 DA H2 H 7.40 0.01 1 11 2 2 DA H2' H 2.85 0.01 1 12 2 2 DA H2'' H 2.94 0.01 1 13 2 2 DA H3' H 5.01 0.01 1 14 2 2 DA H8 H 8.30 0.01 1 15 3 3 DA H1' H 6.20 0.01 1 16 3 3 DA H2 H 7.74 0.01 1 17 3 3 DA H2' H 2.60 0.01 1 18 3 3 DA H2'' H 2.89 0.01 1 19 3 3 DA H3' H 4.99 0.01 1 20 3 3 DA H8 H 8.19 0.01 1 21 3 3 DA H61 H 7.23 0.01 2 22 3 3 DA H62 H 6.21 0.01 2 23 4 4 DT H1' H 5.67 0.01 1 24 4 4 DT H2' H 2.08 0.01 1 25 4 4 DT H2'' H 2.46 0.01 1 26 4 4 DT H3 H 13.11 0.01 1 27 4 4 DT H3' H 4.85 0.01 1 28 4 4 DT H6 H 7.12 0.01 1 29 4 4 DT H71 H 1.36 0.01 2 30 4 4 DT H72 H 1.36 0.01 2 31 4 4 DT H73 H 1.36 0.01 2 32 5 5 DA H1' H 6.19 0.01 1 33 5 5 DA H2 H 7.13 0.01 1 34 5 5 DA H2' H 2.56 0.01 1 35 5 5 DA H2'' H 2.88 0.01 1 36 5 5 DA H3' H 4.96 0.01 1 37 5 5 DA H8 H 8.19 0.01 1 38 5 5 DA H61 H 7.35 0.01 2 39 5 5 DA H62 H 6.21 0.01 2 40 6 6 DT H1' H 5.63 0.01 1 41 6 6 DT H2' H 1.97 0.01 1 42 6 6 DT H2'' H 2.41 0.01 1 43 6 6 DT H3 H 13.11 0.01 1 44 6 6 DT H3' H 4.84 0.01 1 45 6 6 DT H6 H 7.10 0.01 1 46 6 6 DT H71 H 1.33 0.01 2 47 6 6 DT H72 H 1.33 0.01 2 48 6 6 DT H73 H 1.33 0.01 2 49 7 7 DA H1' H 6.18 0.01 1 50 7 7 DA H2 H 7.25 0.01 1 51 7 7 DA H2' H 2.64 0.01 1 52 7 7 DA H2'' H 2.79 0.01 1 53 7 7 DA H3' H 4.97 0.01 1 54 7 7 DA H8 H 8.19 0.01 1 55 7 7 DA H61 H 7.30 0.01 2 56 7 7 DA H62 H 6.28 0.01 2 57 8 8 DC H1' H 5.75 0.01 1 58 8 8 DC H2' H 1.74 0.01 1 59 8 8 DC H2'' H 2.43 0.01 1 60 8 8 DC H3' H 4.73 0.01 1 61 8 8 DC H5 H 5.52 0.01 1 62 8 8 DC H6 H 7.42 0.01 1 63 8 8 DC H41 H 7.50 0.01 2 64 8 8 DC H42 H 7.06 0.01 2 65 9 9 DT H1' H 6.01 0.01 1 66 9 9 DT H2' H 2.22 0.01 1 67 9 9 DT H2'' H 2.47 0.01 1 68 9 9 DT H3 H 14.11 0.01 1 69 9 9 DT H3' H 4.85 0.01 1 70 9 9 DT H6 H 7.49 0.01 1 71 9 9 DT H71 H 1.55 0.01 2 72 9 9 DT H72 H 1.55 0.01 2 73 9 9 DT H73 H 1.55 0.01 2 74 10 10 DT H1' H 5.69 0.01 1 75 10 10 DT H2' H 2.09 0.01 1 76 10 10 DT H2'' H 2.45 0.01 1 77 10 10 DT H3 H 13.43 0.01 1 78 10 10 DT H3' H 4.86 0.01 1 79 10 10 DT H6 H 7.34 0.01 1 80 10 10 DT H71 H 1.64 0.01 2 81 10 10 DT H72 H 1.64 0.01 2 82 10 10 DT H73 H 1.64 0.01 2 83 11 11 DA H1' H 5.95 0.01 1 84 11 11 DA H2 H 6.73 0.01 1 85 11 11 DA H2' H 2.74 0.01 1 86 11 11 DA H2'' H 2.91 0.01 1 87 11 11 DA H3' H 5.05 0.01 1 88 11 11 DA H8 H 8.25 0.01 1 89 11 11 DA H61 H 7.35 0.01 2 90 11 11 DA H62 H 6.20 0.01 2 91 12 12 DA H1' H 6.13 0.01 1 92 12 12 DA H2 H 7.60 0.01 1 93 12 12 DA H2' H 2.55 0.01 1 94 12 12 DA H2'' H 2.85 0.01 1 95 12 12 DA H3' H 4.97 0.01 1 96 12 12 DA H8 H 8.12 0.01 1 97 12 12 DA H61 H 7.16 0.01 2 98 12 12 DA H62 H 6.12 0.01 2 99 13 13 DT H1' H 5.88 0.01 1 100 13 13 DT H2' H 1.89 0.01 1 101 13 13 DT H2'' H 2.40 0.01 1 102 13 13 DT H3 H 13.59 0.01 1 103 13 13 DT H3' H 4.81 0.01 1 104 13 13 DT H6 H 7.12 0.01 1 105 13 13 DT H71 H 1.32 0.01 2 106 13 13 DT H72 H 1.32 0.01 2 107 13 13 DT H73 H 1.32 0.01 2 108 14 14 DT H1' H 5.98 0.01 1 109 14 14 DT H2' H 2.01 0.01 1 110 14 14 DT H2'' H 2.31 0.01 1 111 14 14 DT H3 H 13.53 0.01 1 112 14 14 DT H3' H 4.82 0.01 1 113 14 14 DT H6 H 7.31 0.01 1 114 14 14 DT H71 H 1.63 0.01 2 115 14 14 DT H72 H 1.63 0.01 2 116 14 14 DT H73 H 1.63 0.01 2 117 15 15 DA H1' H 6.33 0.01 1 118 15 15 DA H2 H 7.73 0.01 1 119 15 15 DA H2' H 2.72 0.01 1 120 15 15 DA H2'' H 2.48 0.01 1 121 15 15 DA H3' H 4.73 0.01 1 122 15 15 DA H8 H 8.28 0.01 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D DQF-COSY' '2D 1H-13C HSQC' 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 "DNA (5'-D(*TP*AP*AP*TP*TP*AP*AP*CP*TP*AP*TP*AP*TP*TP*A)-3')" _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 16 1 DT H1' H 5.73 0.01 1 2 16 1 DT H2' H 1.63 0.01 1 3 16 1 DT H2'' H 2.13 0.01 1 4 16 1 DT H3' H 4.60 0.01 1 5 16 1 DT H6 H 7.27 0.01 1 6 16 1 DT H71 H 1.61 0.01 2 7 16 1 DT H72 H 1.61 0.01 2 8 16 1 DT H73 H 1.61 0.01 2 9 17 2 DA H1' H 5.92 0.01 1 10 17 2 DA H2 H 7.40 0.01 1 11 17 2 DA H2' H 2.86 0.01 1 12 17 2 DA H2'' H 2.95 0.01 1 13 17 2 DA H3' H 5.01 0.01 1 14 17 2 DA H8 H 8.31 0.01 1 15 18 3 DA H1' H 6.22 0.01 1 16 18 3 DA H2 H 7.77 0.01 1 17 18 3 DA H2' H 2.64 0.01 1 18 18 3 DA H2'' H 2.90 0.01 1 19 18 3 DA H3' H 5.00 0.01 1 20 18 3 DA H8 H 8.22 0.01 1 21 18 3 DA H61 H 7.23 0.01 2 22 18 3 DA H62 H 6.22 0.01 2 23 19 4 DT H1' H 5.88 0.01 1 24 19 4 DT H2' H 1.94 0.01 1 25 19 4 DT H2'' H 2.46 0.01 1 26 19 4 DT H3 H 13.57 0.01 1 27 19 4 DT H3' H 4.85 0.01 1 28 19 4 DT H6 H 7.14 0.01 1 29 19 4 DT H71 H 1.29 0.01 2 30 19 4 DT H72 H 1.29 0.01 2 31 19 4 DT H73 H 1.29 0.01 2 32 20 5 DT H1' H 5.67 0.01 1 33 20 5 DT H2' H 2.01 0.01 1 34 20 5 DT H2'' H 2.38 0.01 1 35 20 5 DT H3 H 13.40 0.01 1 36 20 5 DT H3' H 4.84 0.01 1 37 20 5 DT H6 H 7.30 0.01 1 38 20 5 DT H71 H 1.58 0.01 2 39 20 5 DT H72 H 1.58 0.01 2 40 20 5 DT H73 H 1.58 0.01 2 41 21 6 DA H1' H 5.86 0.01 1 42 21 6 DA H2 H 6.75 0.01 1 43 21 6 DA H2' H 2.65 0.01 1 44 21 6 DA H2'' H 2.84 0.01 1 45 21 6 DA H3' H 5.02 0.01 1 46 21 6 DA H8 H 8.20 0.01 1 47 21 6 DA H61 H 7.35 0.01 2 48 21 6 DA H62 H 6.16 0.01 2 49 22 7 DA H1' H 6.06 0.01 1 50 22 7 DA H2 H 7.65 0.01 1 51 22 7 DA H2' H 2.57 0.01 1 52 22 7 DA H2'' H 2.72 0.01 1 53 22 7 DA H3' H 4.94 0.01 1 54 22 7 DA H8 H 8.07 0.01 1 55 22 7 DA H61 H 7.19 0.01 2 56 22 7 DA H62 H 6.05 0.01 2 57 23 8 DC H1' H 5.63 0.01 1 58 23 8 DC H2' H 1.65 0.01 1 59 23 8 DC H2'' H 2.34 0.01 1 60 23 8 DC H3' H 4.67 0.01 1 61 23 8 DC H5 H 5.41 0.01 1 62 23 8 DC H6 H 7.31 0.01 1 63 23 8 DC H41 H 7.43 0.01 2 64 23 8 DC H42 H 7.04 0.01 2 65 24 9 DT H1' H 5.70 0.01 1 66 24 9 DT H2' H 2.33 0.01 1 67 24 9 DT H2'' H 2.55 0.01 1 68 24 9 DT H3 H 13.66 0.01 1 69 24 9 DT H3' H 4.88 0.01 1 70 24 9 DT H6 H 7.47 0.01 1 71 24 9 DT H71 H 1.57 0.01 2 72 24 9 DT H72 H 1.57 0.01 2 73 24 9 DT H73 H 1.57 0.01 2 74 25 10 DA H1' H 6.22 0.01 1 75 25 10 DA H2 H 7.42 0.01 1 76 25 10 DA H2' H 2.63 0.01 1 77 25 10 DA H2'' H 2.92 0.01 1 78 25 10 DA H3' H 5.00 0.01 1 79 25 10 DA H8 H 8.24 0.01 1 80 25 10 DA H61 H 7.37 0.01 2 81 25 10 DA H62 H 6.29 0.01 2 82 26 11 DT H1' H 5.71 0.01 1 83 26 11 DT H2' H 2.10 0.01 1 84 26 11 DT H2'' H 2.49 0.01 1 85 26 11 DT H3 H 13.16 0.01 1 86 26 11 DT H3' H 4.87 0.01 1 87 26 11 DT H6 H 7.16 0.01 1 88 26 11 DT H71 H 1.37 0.01 2 89 26 11 DT H72 H 1.37 0.01 2 90 26 11 DT H73 H 1.37 0.01 2 91 27 12 DA H1' H 6.22 0.01 1 92 27 12 DA H2 H 7.22 0.01 1 93 27 12 DA H2' H 2.63 0.01 1 94 27 12 DA H2'' H 2.89 0.01 1 95 27 12 DA H3' H 4.98 0.01 1 96 27 12 DA H8 H 8.23 0.01 1 97 27 12 DA H61 H 7.32 0.01 2 98 27 12 DA H62 H 6.20 0.01 2 99 28 13 DT H1' H 5.96 0.01 1 100 28 13 DT H2' H 1.94 0.01 1 101 28 13 DT H2'' H 2.42 0.01 1 102 28 13 DT H3 H 13.62 0.01 1 103 28 13 DT H3' H 4.81 0.01 1 104 28 13 DT H6 H 7.20 0.01 1 105 28 13 DT H71 H 1.36 0.01 2 106 28 13 DT H72 H 1.36 0.01 2 107 28 13 DT H73 H 1.36 0.01 2 108 29 14 DT H1' H 5.98 0.01 1 109 29 14 DT H2' H 2.02 0.01 1 110 29 14 DT H2'' H 2.31 0.01 1 111 29 14 DT H3 H 13.58 0.01 1 112 29 14 DT H3' H 4.82 0.01 1 113 29 14 DT H6 H 7.32 0.01 1 114 29 14 DT H71 H 1.64 0.01 2 115 29 14 DT H72 H 1.64 0.01 2 116 29 14 DT H73 H 1.64 0.01 2 117 30 15 DA H1' H 6.34 0.01 1 118 30 15 DA H2 H 7.73 0.01 1 119 30 15 DA H2' H 2.74 0.01 1 120 30 15 DA H2'' H 2.49 0.01 1 121 30 15 DA H3' H 4.73 0.01 1 122 30 15 DA H8 H 8.29 0.01 1 stop_ save_