data_17409 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; A biocompatible backbone modification? - Structure and dynamics of a triazole-linked DNA duplex ; _BMRB_accession_number 17409 _BMRB_flat_file_name bmr17409.str _Entry_type original _Submission_date 2011-01-13 _Accession_date 2011-01-13 _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 El-Sagheer Afaf . . 2 Brown Tom . . 3 Ernsting 'Nikolaus P.' . . 4 Dehmel Lars . . 5 Griesinger Christian . . 6 'M gge' Clemens . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 212 "13C chemical shifts" 94 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-01-05 original author . stop_ _Original_release_date 2012-01-05 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure and Dynamics of Triazole-Linked DNA: Biocompatibility Explained' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22131102 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dallmann Andre . . 2 El-Sagheer Afaf H. . 3 Dehmel Lars . . 4 Muegge Clemens . . 5 Griesinger Christian . . 6 Ernsting Nikolaus P. . 7 Brown Tom . . stop_ _Journal_abbreviation Chemistry _Journal_volume 17 _Journal_issue 52 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 14714 _Page_last 14717 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'triazole-linked DNA duplex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label DNA_strand_I $DNA_strand_I DNA_strand_II $DNA_strand_II 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_strand_I _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common DNA_strand_I _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 13 _Mol_residue_sequence GCTGCAAACGTCG loop_ _Residue_seq_code _Residue_label 1 DG 2 DC 3 DT 4 DG 5 DC 6 DA 7 DA 8 DA 9 DC 10 DG 11 DT 12 DC 13 DG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_DNA_strand_II _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common DNA_strand_II _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 13 _Mol_residue_sequence CGACGTXTGCAGC loop_ _Residue_seq_code _Residue_label 1 DC 2 DG 3 DA 4 DC 5 DG 6 DT 7 TAL 8 DT 9 DG 10 DC 11 DA 12 DG 13 DC stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_TAL _Saveframe_category polymer_residue _Mol_type 'RNA LINKING' _Name_common 9-(6-DEOXY-ALPHA-L-TALOFURANOSYL)-6-METHYLPURINE _BMRB_code . _PDB_code TAL _Standard_residue_derivative . _Molecular_mass 280.280 _Mol_paramagnetic NO _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Dec 14 10:13:41 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons O5' O5' O . 0 . ? C5' C5' C . 0 . ? C6' C6' C . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? C1' C1' C . 0 . ? N9 N9 N . 0 . ? C8 C8 C . 0 . ? N7 N7 N . 0 . ? C5 C5 C . 0 . ? C4 C4 C . 0 . ? N3 N3 N . 0 . ? C2 C2 C . 0 . ? N1 N1 N . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C2' C2' C . 0 . ? O2' O2' O . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? H5' H5' H . 0 . ? H1 H1 H . 0 . ? H6'1 H6'1 H . 0 . ? H6'2 H6'2 H . 0 . ? H6'3 H6'3 H . 0 . ? H4' H4' H . 0 . ? H1' H1' H . 0 . ? H8 H8 H . 0 . ? H2 H2 H . 0 . ? H71 H71 H . 0 . ? H72 H72 H . 0 . ? H73 H73 H . 0 . ? H2' H2' H . 0 . ? H3 H3 H . 0 . ? H3' H3' H . 0 . ? H4 H4 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 O5' C5' ? ? SING O5' H5' ? ? SING C5' C6' ? ? SING C5' C4' ? ? SING C5' H1 ? ? SING C6' H6'1 ? ? SING C6' H6'2 ? ? SING C6' H6'3 ? ? SING C4' O4' ? ? SING C4' C3' ? ? SING C4' H4' ? ? SING O4' C1' ? ? SING C1' N9 ? ? SING C1' C2' ? ? SING C1' H1' ? ? SING N9 C8 ? ? SING N9 C4 ? ? DOUB C8 N7 ? ? SING C8 H8 ? ? SING N7 C5 ? ? DOUB C5 C4 ? ? SING C5 C6 ? ? SING C4 N3 ? ? DOUB N3 C2 ? ? SING C2 N1 ? ? SING C2 H2 ? ? DOUB N1 C6 ? ? SING C6 C7 ? ? SING C7 H71 ? ? SING C7 H72 ? ? SING C7 H73 ? ? SING C2' O2' ? ? SING C2' C3' ? ? SING C2' H2' ? ? SING O2' H3 ? ? SING C3' O3' ? ? SING C3' H3' ? ? SING O3' H4 ? ? 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_strand_II . . . . . . 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_strand_II 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_D2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DNA_strand_I 3 mM 'natural abundance' $DNA_strand_II 3 mM 'natural abundance' D2O 99.98 % '[U-100% 2H]' 'sodium chloride' 150 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' stop_ save_ save_H2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DNA_strand_I 3 mM 'natural abundance' $DNA_strand_II 3 mM 'natural abundance' D2O 10 % '[U-99% 2H]' H2O 90 % 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' stop_ save_ save_D2O_Pf1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DNA_strand_I 3 mM 'natural abundance' $DNA_strand_II 3 mM 'natural abundance' D2O 99.98 % '[U-100% 2H]' 'Pf1 phage' 20 mg/ml 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version 1.84 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.20 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure solution' 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_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $D2O save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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_1H-13C_HMQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC' _Sample_label $D2O save_ save_2D_1H-13C_HMQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC' _Sample_label $D2O_Pf1 save_ save_2D_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $H2O 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' 150 . mM pH 6.5 . 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label water C 13 protons ppm 4.71 internal direct . . . 1 $entry_citation $entry_citation water H 1 protons ppm 4.71 internal direct . . . 1 $entry_citation $entry_citation 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 DQF-COSY' '2D 1H-1H NOESY' '2D 1H-13C HMQC' stop_ loop_ _Sample_label $D2O $H2O stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name DNA_strand_I _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 6.00 . 1 2 1 1 DG H2' H 2.68 . 1 3 1 1 DG H2'' H 2.80 . 1 4 1 1 DG H3' H 4.87 . 1 5 1 1 DG H4' H 4.29 . 1 6 1 1 DG H8 H 7.98 . 1 7 1 1 DG C1' C 82.3 . 1 8 1 1 DG C3' C 75.3 . 1 9 1 1 DG C8 C 136.4 . 1 10 2 2 DC H1' H 6.10 . 1 11 2 2 DC H2' H 2.15 . 1 12 2 2 DC H2'' H 2.55 . 1 13 2 2 DC H3' H 4.87 . 1 14 2 2 DC H4' H 4.28 . 1 15 2 2 DC H5 H 5.37 . 1 16 2 2 DC H6 H 7.55 . 1 17 2 2 DC H41 H 8.39 . 1 18 2 2 DC H42 H 6.69 . 1 19 2 2 DC C1' C 84.1 . 1 20 2 2 DC C3' C 76.6 . 1 21 2 2 DC C5 C 95.7 . 1 22 2 2 DC C6 C 140.1 . 1 23 3 3 DT H1' H 5.77 . 1 24 3 3 DT H2' H 2.16 . 1 25 3 3 DT H2'' H 2.48 . 1 26 3 3 DT H3 H 13.99 . 1 27 3 3 DT H3' H 4.91 . 1 28 3 3 DT H4' H 4.17 . 1 29 3 3 DT H71 H 1.67 . 1 30 3 3 DT H72 H 1.67 . 1 31 3 3 DT H73 H 1.67 . 1 32 3 3 DT H6 H 7.36 . 1 33 3 3 DT C1' C 82.9 . 1 34 3 3 DT C3' C 75.3 . 1 35 3 3 DT C6 C 136.6 . 1 36 4 4 DG H1 H 12.74 . 1 37 4 4 DG H1' H 5.86 . 1 38 4 4 DG H2' H 2.65 . 1 39 4 4 DG H2'' H 2.71 . 1 40 4 4 DG H3' H 5.00 . 1 41 4 4 DG H4' H 4.38 . 1 42 4 4 DG H8 H 7.91 . 1 43 4 4 DG C1' C 81.4 . 1 44 4 4 DG C3' C 76.5 . 1 45 4 4 DG C8 C 135.5 . 1 46 5 5 DC H1' H 5.43 . 1 47 5 5 DC H2' H 1.89 . 1 48 5 5 DC H2'' H 2.26 . 1 49 5 5 DC H3' H 4.80 . 1 50 5 5 DC H4' H 4.14 . 1 51 5 5 DC H5 H 5.41 . 1 52 5 5 DC H6 H 7.33 . 1 53 5 5 DC H41 H 8.34 . 1 54 5 5 DC H42 H 6.39 . 1 55 5 5 DC C1' C 83.3 . 1 56 5 5 DC C3' C 76.1 . 1 57 5 5 DC C5 C 95.5 . 1 58 5 5 DC C6 C 139.7 . 1 59 6 6 DA H1' H 5.88 . 1 60 6 6 DA H2 H 7.24 . 1 61 6 6 DA H2' H 2.71 . 1 62 6 6 DA H2'' H 2.88 . 1 63 6 6 DA H3' H 5.04 . 1 64 6 6 DA H4' H 4.38 . 1 65 6 6 DA H8 H 8.16 . 1 66 6 6 DA C1' C 81.7 . 1 67 6 6 DA C2 C 151.3 . 1 68 6 6 DA C3' C 76.9 . 1 69 6 6 DA C8 C 138.8 . 1 70 7 7 DA H1' H 5.80 . 1 71 7 7 DA H2 H 7.08 . 1 72 7 7 DA H2' H 2.59 . 1 73 7 7 DA H2'' H 2.81 . 1 74 7 7 DA H3' H 5.04 . 1 75 7 7 DA H4' H 4.42 . 1 76 7 7 DA H8 H 8.03 . 1 77 7 7 DA C1' C 81.5 . 1 78 7 7 DA C2 C 151.0 . 1 79 7 7 DA C3' C 76.1 . 1 80 7 7 DA C8 C 138.1 . 1 81 8 8 DA H1' H 6.05 . 1 82 8 8 DA H2 H 7.51 . 1 83 8 8 DA H2' H 2.53 . 1 84 8 8 DA H2'' H 2.82 . 1 85 8 8 DA H3' H 4.99 . 1 86 8 8 DA H4' H 4.43 . 1 87 8 8 DA H8 H 8.02 . 1 88 8 8 DA C1' C 81.9 . 1 89 8 8 DA C2 C 151.9 . 1 90 8 8 DA C3' C 76.6 . 1 91 8 8 DA C8 C 138.0 . 1 92 9 9 DC H1' H 5.52 . 1 93 9 9 DC H2' H 1.89 . 1 94 9 9 DC H2'' H 2.30 . 1 95 9 9 DC H3' H 4.78 . 1 96 9 9 DC H4' H 4.11 . 1 97 9 9 DC H5 H 5.11 . 1 98 9 9 DC H6 H 7.08 . 1 99 9 9 DC H41 H 7.97 . 1 100 9 9 DC H42 H 6.36 . 1 101 9 9 DC C1' C 83.1 . 1 102 9 9 DC C3' C 74.0 . 1 103 9 9 DC C5 C 95.2 . 1 104 9 9 DC C6 C 139.0 . 1 105 10 10 DG H1 H 12.71 . 1 106 10 10 DG H1' H 5.94 . 1 107 10 10 DG H2' H 2.62 . 1 108 10 10 DG H2'' H 2.78 . 1 109 10 10 DG H3' H 4.96 . 1 110 10 10 DG H4' H 4.36 . 1 111 10 10 DG H8 H 7.82 . 1 112 10 10 DG C1' C 82.0 . 1 113 10 10 DG C3' C 76.9 . 1 114 10 10 DG C8 C 135.5 . 1 115 11 11 DT H1' H 6.05 . 1 116 11 11 DT H2' H 2.09 . 1 117 11 11 DT H2'' H 2.47 . 1 118 11 11 DT H3 H 13.76 . 1 119 11 11 DT H3' H 4.88 . 1 120 11 11 DT H4' H 4.23 . 1 121 11 11 DT H71 H 1.40 . 1 122 11 11 DT H72 H 1.40 . 1 123 11 11 DT H73 H 1.40 . 1 124 11 11 DT H6 H 7.26 . 1 125 11 11 DT C1' C 82.7 . 1 126 11 11 DT C3' C 75.1 . 1 127 11 11 DT C6 C 135.8 . 1 128 12 12 DC H1' H 5.72 . 1 129 12 12 DC H2' H 2.04 . 1 130 12 12 DC H2'' H 2.39 . 1 131 12 12 DC H3' H 4.87 . 1 132 12 12 DC H4' H 4.15 . 1 133 12 12 DC H5 H 5.72 . 1 134 12 12 DC H6 H 7.51 . 1 135 12 12 DC H41 H 8.66 . 1 136 12 12 DC H42 H 7.06 . 1 137 12 12 DC C1' C 83.8 . 1 138 12 12 DC C3' C 76.5 . 1 139 12 12 DC C5 C 96.1 . 1 140 12 12 DC C6 C 141.0 . 1 141 13 13 DG H1' H 6.18 . 1 142 13 13 DG H2' H 2.66 . 1 143 13 13 DG H2'' H 2.42 . 1 144 13 13 DG H3' H 4.71 . 1 145 13 13 DG H4' H 4.21 . 1 146 13 13 DG H8 H 7.96 . 1 147 13 13 DG C1' C 82.2 . 1 148 13 13 DG C3' C 70.6 . 1 149 13 13 DG C8 C 135.5 . 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D DQF-COSY' '2D 1H-1H NOESY' '2D 1H-13C HMQC' stop_ loop_ _Sample_label $D2O $H2O stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name DNA_strand_II _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 14 1 DC H1' H 5.72 . 1 2 14 1 DC H2' H 1.85 . 1 3 14 1 DC H2'' H 2.36 . 1 4 14 1 DC H3' H 4.70 . 1 5 14 1 DC H4' H 4.08 . 1 6 14 1 DC H5 H 5.88 . 1 7 14 1 DC H6 H 7.60 . 1 8 14 1 DC H41 H 8.19 . 1 9 14 1 DC H42 H 7.06 . 1 10 14 1 DC C1' C 85.1 . 1 11 14 1 DC C3' C 75.1 . 1 12 14 1 DC C5 C 96.6 . 1 13 14 1 DC C6 C 140.3 . 1 14 15 2 DG H1 H 12.98 . 1 15 15 2 DG H1' H 5.45 . 1 16 15 2 DG H2' H 2.74 . 1 17 15 2 DG H2'' H 2.81 . 1 18 15 2 DG H3' H 5.02 . 1 19 15 2 DG H4' H 4.33 . 1 20 15 2 DG H8 H 7.97 . 1 21 15 2 DG C1' C 81.3 . 1 22 15 2 DG C3' C 76.7 . 1 23 15 2 DG C8 C 136.4 . 1 24 16 3 DA H1' H 6.28 . 1 25 16 3 DA H2 H 7.94 . 1 26 16 3 DA H2' H 2.72 . 1 27 16 3 DA H2'' H 2.93 . 1 28 16 3 DA H3' H 5.09 . 1 29 16 3 DA H4' H 4.50 . 1 30 16 3 DA H8 H 8.24 . 1 31 16 3 DA C1' C 82.1 . 1 32 16 3 DA C2 C 152.6 . 1 33 16 3 DA C3' C 76.9 . 1 34 16 3 DA C8 C 138.3 . 1 35 17 4 DC H1' H 5.56 . 1 36 17 4 DC H2' H 2.02 . 1 37 17 4 DC H2'' H 2.37 . 1 38 17 4 DC H3' H 4.84 . 1 39 17 4 DC H4' H 4.19 . 1 40 17 4 DC H5 H 5.25 . 1 41 17 4 DC H6 H 7.24 . 1 42 17 4 DC H41 H 8.11 . 1 43 17 4 DC H42 H 6.47 . 1 44 17 4 DC C1' C 83.2 . 1 45 17 4 DC C3' C 74.0 . 1 46 17 4 DC C5 C 95.4 . 1 47 17 4 DC C6 C 139.3 . 1 48 18 5 DG H1 H 12.71 . 1 49 18 5 DG H1' H 6.04 . 1 50 18 5 DG H2' H 2.64 . 1 51 18 5 DG H2'' H 2.87 . 1 52 18 5 DG H3' H 5.01 . 1 53 18 5 DG H4' H 4.42 . 1 54 18 5 DG H8 H 7.87 . 1 55 18 5 DG C1' C 82.1 . 1 56 18 5 DG C3' C 75.2 . 1 57 18 5 DG C8 C 135.7 . 1 58 19 6 DT C1' C 82.8 . 1 59 19 6 DT C3' C 78.6 . 1 60 19 6 DT H71 H 1.37 . 1 61 19 6 DT H72 H 1.37 . 1 62 19 6 DT H73 H 1.37 . 1 63 19 6 DT C6 C 135.9 . 1 64 19 6 DT H1' H 5.85 . 1 65 19 6 DT H2' H 1.71 . 1 66 19 6 DT H2'' H 1.55 . 1 67 19 6 DT H3' H 4.54 . 1 68 19 6 DT H4' H 4.07 . 1 69 19 6 DT H6 H 7.24 . 1 70 19 6 DT H3 H 13.73 . 1 71 19 7 TAL C1' C 86.1 . 1 72 19 7 TAL C1A C 63.4 . 1 73 19 7 TAL C3' C 74.8 . 1 74 19 7 TAL C3A C 124.4 . 1 75 19 7 TAL C6 C 134.9 . 1 76 19 7 TAL C7A C 51.8 . 1 77 19 7 TAL H1' H 5.76 . 1 78 20 7 TAL H7 H 1.63 . 1 79 19 7 TAL H2'' H 2.77 . 1 80 19 7 TAL H3' H 4.79 . 1 81 19 7 TAL H4' H 4.17 . 1 82 19 7 TAL H1A H 4.75 . 1 83 19 7 TAL H1B H 5.12 . 1 84 19 7 TAL H6 H 7.00 . 1 85 19 7 TAL H7A H 4.68 . 1 86 19 7 TAL H7B H 5.00 . 1 87 19 7 TAL H3 H 13.95 . 1 88 19 7 TAL H3A H 8.32 . 1 89 19 7 TAL H2' H 1.94 . 1 90 20 8 DT H1' H 5.86 . 1 91 20 8 DT H2' H 2.19 . 1 92 20 8 DT H2'' H 2.55 . 1 93 20 8 DT H3 H 13.81 . 1 94 20 8 DT H3' H 4.93 . 1 95 20 8 DT H4' H 4.23 . 1 96 21 8 DT H71 H 1.75 . 1 97 21 8 DT H72 H 1.75 . 1 98 21 8 DT H73 H 1.75 . 1 99 20 8 DT H6 H 7.49 . 1 100 20 8 DT C1' C 82.9 . 1 101 20 8 DT C3' C 74.7 . 1 102 20 8 DT C6 C 137.0 . 1 103 21 9 DG H1 H 12.61 . 1 104 21 9 DG H1' H 5.82 . 1 105 21 9 DG H2' H 2.63 . 1 106 21 9 DG H2'' H 2.69 . 1 107 21 9 DG H3' H 5.01 . 1 108 21 9 DG H4' H 4.37 . 1 109 21 9 DG H8 H 7.90 . 1 110 21 9 DG C1' C 81.3 . 1 111 21 9 DG C3' C 76.6 . 1 112 21 9 DG C8 C 135.5 . 1 113 22 10 DC H1' H 5.49 . 1 114 22 10 DC H2' H 1.99 . 1 115 22 10 DC H2'' H 2.33 . 1 116 22 10 DC H3' H 4.84 . 1 117 22 10 DC H4' H 4.17 . 1 118 22 10 DC H5 H 5.39 . 1 119 22 10 DC H6 H 7.38 . 1 120 22 10 DC H41 H 8.36 . 1 121 22 10 DC H42 H 6.38 . 1 122 22 10 DC C1' C 83.5 . 1 123 22 10 DC C3' C 75.3 . 1 124 22 10 DC C5 C 95.5 . 1 125 22 10 DC C6 C 139.9 . 1 126 23 11 DA H1' H 6.01 . 1 127 23 11 DA H2 H 7.69 . 1 128 23 11 DA H2' H 2.74 . 1 129 23 11 DA H2'' H 2.90 . 1 130 23 11 DA H3' H 5.05 . 1 131 23 11 DA H4' H 4.39 . 1 132 23 11 DA H8 H 8.19 . 1 133 23 11 DA C1' C 82.1 . 1 134 23 11 DA C2 C 151.5 . 1 135 23 11 DA C3' C 77.0 . 1 136 23 11 DA C8 C 138.8 . 1 137 24 12 DG H1 H 12.98 . 1 138 24 12 DG H1' H 5.82 . 1 139 24 12 DG H2' H 2.48 . 1 140 24 12 DG H2'' H 2.66 . 1 141 24 12 DG H3' H 4.97 . 1 142 24 12 DG H4' H 4.38 . 1 143 24 12 DG H8 H 7.68 . 1 144 24 12 DG C1' C 81.2 . 1 145 24 12 DG C3' C 75.0 . 1 146 24 12 DG C8 C 134.5 . 1 147 25 13 DC H1' H 6.11 . 1 148 25 13 DC H2' H 2.16 . 1 149 25 13 DC H2'' H 2.23 . 1 150 25 13 DC H3' H 4.47 . 1 151 25 13 DC H4' H 4.05 . 1 152 25 13 DC H5 H 5.23 . 1 153 25 13 DC H6 H 7.33 . 1 154 25 13 DC C1' C 84.0 . 1 155 25 13 DC C3' C 68.8 . 1 156 25 13 DC C5 C 95.0 . 1 157 25 13 DC C6 C 140.2 . 1 stop_ save_