data_19592 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Molecular Binding of TFF1 Estrogen Response Element by a DNA Bis-intercalating Anticancer Drug XR5944 ; _BMRB_accession_number 19592 _BMRB_flat_file_name bmr19592.str _Entry_type original _Submission_date 2013-10-30 _Accession_date 2013-10-30 _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 Lin Clement . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 287 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-06-05 update BMRB 'update entry citation' 2014-04-11 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of a 2:1 complex of anticancer drug XR5944 with TFF1 estrogen response element: insights into DNA recognition by a bis-intercalator.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24711371 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lin Clement . . 2 Mathad Raveendra I. . 3 Zhang Zhenjiang . . 4 Sidell Neil . . 5 Yang Danzhou . . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_name_full 'Nucleic acids research' _Journal_volume 42 _Journal_issue 9 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6012 _Page_last 6024 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Molecular Binding of TFF1 Estrogen Response Element' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 5'-D(*AP*GP*GP*TP*CP*AP*CP*GP*GP*TP*GP*GP*CP*CP*A)-3' $DNA_Strand_1 5'-D(*TP*GP*GP*CP*CP*AP*CP*CP*GP*TP*GP*AP*CP*CP*T)-3' $DNA_Strand_2 'XR5944, 1' $entity_XR2 'XR5944, 2' $entity_XR2 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_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common DNA_Strand_1 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 15 _Mol_residue_sequence AGGTCACGGTGGCCA loop_ _Residue_seq_code _Residue_label 1 DA 2 DG 3 DG 4 DT 5 DC 6 DA 7 DC 8 DG 9 DG 10 DT 11 DG 12 DG 13 DC 14 DC 15 DA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_DNA_Strand_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common DNA_Strand_2 _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 15 _Mol_residue_sequence TGGCCACCGTGACCT loop_ _Residue_seq_code _Residue_label 1 DT 2 DG 3 DG 4 DC 5 DC 6 DA 7 DC 8 DC 9 DG 10 DT 11 DG 12 DA 13 DC 14 DC 15 DT stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_XR2 _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 1-METHYL-9-[12-(9-METHYLPHENAZIN-10-IUM-1-YL)-12-OXO-2,11-DIAZA-5,8-DIAZONIADODEC-1-ANOYL]PHENAZIN-10-IUM _BMRB_code XR2 _PDB_code XR2 _Molecular_mass 590.718 _Mol_charge 4 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C12 C12 C . 0 . ? C11 C11 C . 0 . ? N5 N5 N . 0 . ? N10 N10 N . 1 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? C9A C9A C . 0 . ? C C C . 0 . ? O O O . 0 . ? N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? NG NG N . 1 . ? CD CD C . 0 . ? N' N' N . 0 . ? C' C' C . 0 . ? O' O' O . 0 . ? C1' C1' C . 0 . ? C2' C2' C . 0 . ? C3' C3' C . 0 . ? C4' C4' C . 0 . ? CCX CCX C . 0 . ? N5' N5' N . 0 . ? CDX CDX C . 0 . ? CEX CEX C . 0 . ? NAX NAX N . 1 . ? CBX CBX C . 0 . ? C9' C9' C . 0 . ? C8' C8' C . 0 . ? C7' C7' C . 0 . ? C6' C6' C . 0 . ? C9X C9X C . 0 . ? CA' CA' C . 0 . ? CB' CB' C . 0 . ? NG' NG' N . 1 . ? CD' CD' C . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H10 H10 H . 0 . ? H6 H6 H . 0 . ? H7 H7 H . 0 . ? H8 H8 H . 0 . ? H91 H91 H . 0 . ? H92 H92 H . 0 . ? H93 H93 H . 0 . ? HN HN H . 0 . ? HA1 HA1 H . 0 . ? HA2 HA2 H . 0 . ? HB1 HB1 H . 0 . ? HB2 HB2 H . 0 . ? HG1 HG1 H . 0 . ? HG2 HG2 H . 0 . ? HD1 HD1 H . 0 . ? HD2 HD2 H . 0 . ? HN' HN' H . 0 . ? H2' H2' H . 0 . ? H3' H3' H . 0 . ? H4' H4' H . 0 . ? H10' H10' H . 0 . ? H8' H8' H . 0 . ? H7' H7' H . 0 . ? H6' H6' H . 0 . ? H91' H91' H . 0 . ? H92' H92' H . 0 . ? H93' H93' H . 0 . ? HA1' HA1' H . 0 . ? HA2' HA2' H . 0 . ? HB1' HB1' H . 0 . ? HB2' HB2' H . 0 . ? HG1' HG1' H . 0 . ? HG2' HG2' H . 0 . ? HD1' HD1' H . 0 . ? HD2' HD2' 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 DOUB C1 C2 ? ? SING C1 C11 ? ? SING C1 C ? ? SING C2 C3 ? ? SING C2 H2 ? ? DOUB C3 C4 ? ? SING C3 H3 ? ? SING C4 C12 ? ? SING C4 H4 ? ? SING C12 C11 ? ? DOUB C12 N5 ? ? DOUB C11 N10 ? ? SING N5 C13 ? ? SING N10 C14 ? ? SING N10 H10 ? ? DOUB C13 C14 ? ? SING C13 C6 ? ? SING C14 C9 ? ? DOUB C6 C7 ? ? SING C6 H6 ? ? SING C7 C8 ? ? SING C7 H7 ? ? DOUB C8 C9 ? ? SING C8 H8 ? ? SING C9 C9A ? ? SING C9A H91 ? ? SING C9A H92 ? ? SING C9A H93 ? ? DOUB C O ? ? SING C N ? ? SING N CA ? ? SING N HN ? ? SING CA CB ? ? SING CA HA1 ? ? SING CA HA2 ? ? SING CB NG ? ? SING CB HB1 ? ? SING CB HB2 ? ? SING NG CD ? ? SING NG HG1 ? ? SING NG HG2 ? ? SING CD CD' ? ? SING CD HD1 ? ? SING CD HD2 ? ? SING N' C' ? ? SING N' CA' ? ? SING N' HN' ? ? DOUB C' O' ? ? SING C' C1' ? ? DOUB C1' C2' ? ? SING C1' CBX ? ? SING C2' C3' ? ? SING C2' H2' ? ? DOUB C3' C4' ? ? SING C3' H3' ? ? SING C4' CCX ? ? SING C4' H4' ? ? DOUB CCX N5' ? ? SING CCX CBX ? ? SING N5' CDX ? ? DOUB CDX CEX ? ? SING CDX C6' ? ? SING CEX NAX ? ? SING CEX C9' ? ? DOUB NAX CBX ? ? SING NAX H10' ? ? DOUB C9' C8' ? ? SING C9' C9X ? ? SING C8' C7' ? ? SING C8' H8' ? ? DOUB C7' C6' ? ? SING C7' H7' ? ? SING C6' H6' ? ? SING C9X H91' ? ? SING C9X H92' ? ? SING C9X H93' ? ? SING CA' CB' ? ? SING CA' HA1' ? ? SING CA' HA2' ? ? SING CB' NG' ? ? SING CB' HB1' ? ? SING CB' HB2' ? ? SING NG' CD' ? ? SING NG' HG1' ? ? SING NG' HG2' ? ? SING CD' HD1' ? ? SING CD' HD2' ? ? 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_Strand_1 . . . . . . 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_1 'chemical synthesis' . . . . . 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $DNA_Strand_1 . uM 200 300 'natural abundance' 'sodium phosphate' 50 mM . . 'natural abundance' D2O 100 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . 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_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 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 7 . pH pressure 1 . atm temperature 273 . 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 water H 1 protons ppm 4.8 internal direct . . . 1 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' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 5'-D(*AP*GP*GP*TP*CP*AP*CP*GP*GP*TP*GP*GP*CP*CP*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 DA H1' H 5.844 0.005 1 2 1 1 DA H2' H 2.272 0.000 1 3 1 1 DA H2'' H 2.459 0.004 1 4 1 1 DA H3' H 4.697 0.000 1 5 1 1 DA H4' H 4.255 0.009 1 6 1 1 DA H5' H 3.954 0.000 1 7 1 1 DA H5'' H 4.076 0.000 1 8 1 1 DA H8 H 7.867 0.001 1 9 2 2 DG H1 H 12.693 0.000 1 10 2 2 DG H1' H 5.474 0.001 1 11 2 2 DG H2' H 2.605 0.003 1 12 2 2 DG H2'' H 2.65 0.003 1 13 2 2 DG H3' H 4.864 0.000 1 14 2 2 DG H4' H 4.259 0.000 1 15 2 2 DG H5' H 3.979 0.000 1 16 2 2 DG H5'' H 4.089 0.000 1 17 2 2 DG H8 H 7.74 0.002 1 18 2 2 DG H22 H 7.957 0.000 1 19 3 3 DG H1 H 12.748 0.000 1 20 3 3 DG H1' H 5.91 0.001 1 21 3 3 DG H2' H 2.454 0.002 1 22 3 3 DG H2'' H 2.677 0.002 1 23 3 3 DG H3' H 4.792 0.000 1 24 3 3 DG H4' H 4.329 0.001 1 25 3 3 DG H5' H 3.975 0.000 1 26 3 3 DG H5'' H 4.1 0.000 1 27 3 3 DG H8 H 7.594 0.003 1 28 3 3 DG H22 H 8.366 0.000 1 29 4 4 DT H71 H 1.192 0.004 1 30 4 4 DT H72 H 1.192 0.004 1 31 4 4 DT H73 H 1.192 0.004 1 32 4 4 DT H1' H 5.957 0.001 1 33 4 4 DT H2' H 2.009 0.001 1 34 4 4 DT H2'' H 2.408 0.004 1 35 4 4 DT H3' H 4.776 0.000 1 36 4 4 DT H4' H 4.141 0.003 1 37 4 4 DT H5' H 4.046 0.000 1 38 4 4 DT H5'' H 4.128 0.000 1 39 4 4 DT H6 H 7.159 0.000 1 40 5 5 DC H1' H 5.416 0.000 1 41 5 5 DC H2' H 1.954 0.004 1 42 5 5 DC H2'' H 2.272 0.004 1 43 5 5 DC H3' H 4.749 0.000 1 44 5 5 DC H4' H 4.138 0.001 1 45 5 5 DC H5 H 5.558 0.002 1 46 5 5 DC H5' H 3.985 0.000 1 47 5 5 DC H5'' H 4.033 0.000 1 48 5 5 DC H6 H 7.404 0.002 1 49 6 6 DA H1' H 6.049 0.004 1 50 6 6 DA H2 H 7.543 0.000 1 51 6 6 DA H2' H 2.599 0.004 1 52 6 6 DA H2'' H 2.749 0.005 1 53 6 6 DA H3' H 4.828 0.096 1 54 6 6 DA H4' H 4.313 0.006 1 55 6 6 DA H5' H 3.976 0.000 1 56 6 6 DA H5'' H 4.026 0.000 1 57 6 6 DA H8 H 8.159 0.002 1 58 7 7 DC H1' H 5.432 0.002 1 59 7 7 DC H2' H 2.154 0.001 1 60 7 7 DC H2'' H 1.713 0.003 1 61 7 7 DC H3' H 4.907 0.000 1 62 7 7 DC H4' H 3.999 0.001 1 63 7 7 DC H5 H 5.129 0.002 1 64 7 7 DC H5' H 4.013 0.000 1 65 7 7 DC H5'' H 4.116 0.000 1 66 7 7 DC H6 H 7.049 0.002 1 67 8 8 DG H1 H 12.779 0.000 1 68 8 8 DG H1' H 5.515 0.001 1 69 8 8 DG H2' H 2.548 0.003 1 70 8 8 DG H2'' H 2.617 0.001 1 71 8 8 DG H3' H 4.851 0.002 1 72 8 8 DG H4' H 4.205 0.001 1 73 8 8 DG H5'' H 3.939 0.049 1 74 8 8 DG H8 H 7.682 0.004 1 75 8 8 DG H22 H 8.288 0.000 1 76 9 9 DG H1 H 12.654 0.000 1 77 9 9 DG H1' H 5.809 0.004 1 78 9 9 DG H2' H 2.369 0.001 1 79 9 9 DG H2'' H 2.605 0.006 1 80 9 9 DG H3' H 4.784 0.000 1 81 9 9 DG H4' H 4.268 0.004 1 82 9 9 DG H5' H 3.987 0.000 1 83 9 9 DG H5'' H 4.062 0.000 1 84 9 9 DG H8 H 7.517 0.001 1 85 9 9 DG H22 H 7.925 0.000 1 86 10 10 DT H71 H 1.217 0.003 1 87 10 10 DT H72 H 1.217 0.003 1 88 10 10 DT H73 H 1.217 0.003 1 89 10 10 DT H1' H 5.647 0.004 1 90 10 10 DT H2' H 1.815 0.004 1 91 10 10 DT H2'' H 2.252 0.001 1 92 10 10 DT H3' H 4.728 0.000 1 93 10 10 DT H4' H 4.024 0.002 1 94 10 10 DT H5' H 4.004 0.000 1 95 10 10 DT H5'' H 4.076 0.000 1 96 10 10 DT H6 H 6.973 0.003 1 97 11 11 DG H1 H 12.724 0.000 1 98 11 11 DG H1' H 5.521 0.002 1 99 11 11 DG H2' H 2.503 0.003 1 100 11 11 DG H2'' H 2.569 0.002 1 101 11 11 DG H3' H 4.874 0.000 1 102 11 11 DG H4' H 4.221 0.004 1 103 11 11 DG H5' H 4.025 0.000 1 104 11 11 DG H5'' H 4.074 0.000 1 105 11 11 DG H8 H 7.704 0.004 1 106 11 11 DG H22 H 8.304 0.000 1 107 12 12 DG H1 H 12.843 0.000 1 108 12 12 DG H1' H 5.79 0.005 1 109 12 12 DG H2' H 2.463 0.005 1 110 12 12 DG H2'' H 2.601 0.003 1 111 12 12 DG H3' H 4.854 0.000 1 112 12 12 DG H4' H 4.296 0.001 1 113 12 12 DG H5' H 3.946 0.000 1 114 12 12 DG H5'' H 4.079 0.000 1 115 12 12 DG H8 H 7.622 0.002 1 116 12 12 DG H22 H 8.032 0.000 1 117 13 13 DC H1' H 5.823 0.003 1 118 13 13 DC H2' H 1.877 0.001 1 119 13 13 DC H2'' H 2.269 0.004 1 120 13 13 DC H3' H 4.676 0.000 1 121 13 13 DC H4' H 4.304 0.005 1 122 13 13 DC H5 H 5.221 0.000 1 123 13 13 DC H5' H 4.025 0.000 1 124 13 13 DC H5'' H 4.025 0.000 1 125 13 13 DC H6 H 7.24 0.002 1 126 14 14 DC H1' H 5.7 0.003 1 127 14 14 DC H2' H 1.94 0.003 1 128 14 14 DC H2'' H 2.207 0.002 1 129 14 14 DC H3' H 4.689 0.000 1 130 14 14 DC H4' H 4.047 0.002 1 131 14 14 DC H5 H 5.578 0.000 1 132 14 14 DC H5' H 3.907 0.000 1 133 14 14 DC H5'' H 3.968 0.000 1 134 14 14 DC H6 H 7.37 0.002 1 135 15 15 DA H1' H 6.255 0.002 1 136 15 15 DA H2' H 2.389 0.001 1 137 15 15 DA H2'' H 2.583 0.000 1 138 15 15 DA H3' H 4.603 0.000 1 139 15 15 DA H4' H 4.092 0.005 1 140 15 15 DA H5' H 3.968 0.000 1 141 15 15 DA H5'' H 4.005 0.000 1 142 15 15 DA H8 H 8.173 0.003 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 5'-D(*TP*GP*GP*CP*CP*AP*CP*CP*GP*TP*GP*AP*CP*CP*T)-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 H71 H 1.495 0.003 1 2 16 1 DT H72 H 1.495 0.003 1 3 16 1 DT H73 H 1.495 0.003 1 4 16 1 DT H1' H 5.757 0.002 1 5 16 1 DT H2' H 1.66 0.002 1 6 16 1 DT H2'' H 2.108 0.003 1 7 16 1 DT H3' H 4.503 0.001 1 8 16 1 DT H4' H 3.925 0.003 1 9 16 1 DT H5' H 3.911 0.000 1 10 16 1 DT H5'' H 3.911 0.000 1 11 16 1 DT H6 H 7.242 0.001 1 12 17 2 DG H1 H 12.922 0.000 1 13 17 2 DG H1' H 5.516 0.002 1 14 17 2 DG H2' H 2.641 0.002 1 15 17 2 DG H2'' H 2.7 0.001 1 16 17 2 DG H3' H 4.859 0.000 1 17 17 2 DG H4' H 4.233 0.001 1 18 17 2 DG H5' H 3.858 0.000 1 19 17 2 DG H5'' H 3.929 0.000 1 20 17 2 DG H8 H 7.856 0.003 1 21 17 2 DG H22 H 8.422 0.000 1 22 18 3 DG H1 H 12.889 0.000 1 23 18 3 DG H1' H 5.804 0.001 1 24 18 3 DG H2' H 2.296 0.002 1 25 18 3 DG H2'' H 2.576 0.002 1 26 18 3 DG H3' H 4.873 0.000 1 27 18 3 DG H4' H 4.228 0.000 1 28 18 3 DG H5' H 3.936 0.000 1 29 18 3 DG H5'' H 4.075 0.000 1 30 18 3 DG H8 H 7.701 0.002 1 31 18 3 DG H22 H 8.113 0.000 1 32 19 4 DC H1' H 5.876 0.001 1 33 19 4 DC H2' H 1.97 0.001 1 34 19 4 DC H2'' H 2.359 0.001 1 35 19 4 DC H3' H 4.876 0.000 1 36 19 4 DC H4' H 4.118 0.004 1 37 19 4 DC H5 H 5.205 0.001 1 38 19 4 DC H5' H 3.958 0.000 1 39 19 4 DC H5'' H 4.032 0.000 1 40 19 4 DC H6 H 7.262 0.003 1 41 20 5 DC H1' H 5.306 0.001 1 42 20 5 DC H2' H 1.939 0.003 1 43 20 5 DC H2'' H 2.253 0.001 1 44 20 5 DC H3' H 4.713 0.000 1 45 20 5 DC H4' H 3.946 0.000 1 46 20 5 DC H5 H 5.5 0.001 1 47 20 5 DC H5' H 3.96 0.000 1 48 20 5 DC H5'' H 3.984 0.000 1 49 20 5 DC H6 H 7.358 0.003 1 50 21 6 DA H1' H 6.116 0.001 1 51 21 6 DA H2 H 7.627 0.000 1 52 21 6 DA H2' H 2.624 0.000 1 53 21 6 DA H2'' H 2.788 0.001 1 54 21 6 DA H3' H 4.919 0.000 1 55 21 6 DA H4' H 4.324 0.001 1 56 21 6 DA H5' H 3.965 0.000 1 57 21 6 DA H5'' H 4.041 0.000 1 58 21 6 DA H8 H 8.161 0.001 1 59 22 7 DC H1' H 5.698 0.002 1 60 22 7 DC H2' H 1.87 0.002 1 61 22 7 DC H2'' H 2.281 0.002 1 62 22 7 DC H3' H 4.663 0.000 1 63 22 7 DC H4' H 4.059 0.004 1 64 22 7 DC H5 H 5.145 0.001 1 65 22 7 DC H5' H 3.95 0.000 1 66 22 7 DC H5'' H 4.029 0.000 1 67 22 7 DC H6 H 7.136 0.003 1 68 23 8 DC H1' H 5.815 0.000 1 69 23 8 DC H2' H 2.479 0.000 1 70 23 8 DC H2'' H 2.605 0.002 1 71 23 8 DC H3' H 4.703 0.000 1 72 23 8 DC H4' H 4.038 0.004 1 73 23 8 DC H5 H 5.371 0.001 1 74 23 8 DC H5' H 3.949 0.000 1 75 23 8 DC H5'' H 3.97 0.000 1 76 23 8 DC H6 H 7.265 0.002 1 77 24 9 DG H1 H 12.607 0.000 1 78 24 9 DG H1' H 5.826 0.002 1 79 24 9 DG H2' H 2.483 0.003 1 80 24 9 DG H2'' H 2.632 0.004 1 81 24 9 DG H3' H 4.725 0.000 1 82 24 9 DG H4' H 4.238 0.000 1 83 24 9 DG H5' H 3.987 0.000 1 84 24 9 DG H5'' H 4.092 0.000 1 85 24 9 DG H8 H 7.753 0.002 1 86 24 9 DG H22 H 8.039 0.000 1 87 25 10 DT H71 H 1.331 0.004 1 88 25 10 DT H72 H 1.331 0.004 1 89 25 10 DT H73 H 1.331 0.004 1 90 25 10 DT H1' H 5.608 0.002 1 91 25 10 DT H2' H 1.781 0.001 1 92 25 10 DT H2'' H 2.21 0.002 1 93 25 10 DT H3' H 4.851 0.000 1 94 25 10 DT H4' H 4.097 0.000 1 95 25 10 DT H5' H 3.995 0.000 1 96 25 10 DT H5'' H 4.074 0.000 1 97 25 10 DT H6 H 6.959 0.003 1 98 26 11 DG H1 H 12.435 0.000 1 99 26 11 DG H1' H 5.393 0.005 1 100 26 11 DG H2' H 2.574 0.003 1 101 26 11 DG H2'' H 2.636 0.003 1 102 26 11 DG H3' H 4.863 0.000 1 103 26 11 DG H4' H 4.217 0.003 1 104 26 11 DG H5' H 3.92 0.000 1 105 26 11 DG H5'' H 4 0.000 1 106 26 11 DG H8 H 7.752 0.003 1 107 26 11 DG H22 H 8.321 0.000 1 108 27 12 DA H1' H 6.102 0.002 1 109 27 12 DA H2 H 7.706 0.001 1 110 27 12 DA H2' H 2.567 0.002 1 111 27 12 DA H2'' H 2.759 0.001 1 112 27 12 DA H3' H 4.893 0.000 1 113 27 12 DA H4' H 4.345 0.001 1 114 27 12 DA H5' H 4.016 0.000 1 115 27 12 DA H5'' H 4.102 0.000 1 116 27 12 DA H8 H 8.037 0.000 1 117 28 13 DC H1' H 5.712 0.002 1 118 28 13 DC H2' H 1.877 0.002 1 119 28 13 DC H2'' H 2.285 0.002 1 120 28 13 DC H3' H 4.667 0.000 1 121 28 13 DC H4' H 4.172 0.001 1 122 28 13 DC H5 H 5.128 0.001 1 123 28 13 DC H5' H 4.009 0.000 1 124 28 13 DC H5'' H 4.039 0.000 1 125 28 13 DC H6 H 7.13 0.004 1 126 29 14 DC H1' H 6.002 0.002 1 127 29 14 DC H2' H 2.189 0.001 1 128 29 14 DC H2'' H 2.377 0.000 1 129 29 14 DC H3' H 4.712 0.000 1 130 29 14 DC H4' H 4.072 0.004 1 131 29 14 DC H5 H 5.557 0.004 1 132 29 14 DC H5' H 4.055 0.000 1 133 29 14 DC H5'' H 4.024 0.000 1 134 29 14 DC H6 H 7.488 0.003 1 135 30 15 DT H71 H 1.669 0.003 1 136 30 15 DT H72 H 1.669 0.003 1 137 30 15 DT H73 H 1.669 0.003 1 138 30 15 DT H1' H 6.157 0.001 1 139 30 15 DT H2' H 2.192 0.002 1 140 30 15 DT H2'' H 2.207 0.002 1 141 30 15 DT H3' H 4.456 0.000 1 142 30 15 DT H4' H 3.992 0.001 1 143 30 15 DT H5' H 3.966 0.000 1 144 30 15 DT H5'' H 3.966 0.000 1 145 30 15 DT H6 H 7.493 0.002 1 stop_ save_