data_25378 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; A structure of G-quadruplex ; _BMRB_accession_number 25378 _BMRB_flat_file_name bmr25378.str _Entry_type original _Submission_date 2014-12-04 _Accession_date 2014-12-04 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'An intramolecular human telomeric G-quadruplex with xanthine and 8-oxoguanine modifications within a G-tetrad' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cheong 'Vee Vee' V.V. . 2 Heddi Brahim . . 3 Lech Christopher C.J. . 4 Phan 'Anh Tuan' A.T. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 232 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-02-19 update BMRB 'update entry citation' 2015-10-12 original author 'original release' stop_ _Original_release_date 2015-10-12 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Xanthine and 8-oxoguanine in G-quadruplexes: formation of a GGXO tetrad ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26400177 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cheong 'Vee Vee' V.V. . 2 Heddi Brahim . . 3 Lech Christopher C.J. . 4 Phan 'Anh Tuan' A.T. . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_volume 43 _Journal_issue 21 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 10506 _Page_last 10514 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'A G-quadruplex structure' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "DNA (5'-D(*TP*TP*GP*GP*GP*TP*TP*AP*(8OG)P*GP*GP*TP*TP*AP*GP*GP*(3ZO)P*TP*TP*AP*GP*GP*GP*A)-3')" $DNA_(5'-D(*TP*TP*GP*GP*GP*TP*TP*AP*(8OG)P*GP*GP*TP*TP*AP*GP*GP*(3ZO)P*TP*TP*AP*GP*GP*GP*A)-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_DNA_(5'-D(*TP*TP*GP*GP*GP*TP*TP*AP*(8OG)P*GP*GP*TP*TP*AP*GP*GP*(3ZO)P*TP*TP*AP*GP*GP*GP*A)-3') _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common DNA_(5'-D(*TP*TP*GP*GP*GP*TP*TP*AP*(8OG)P*GP*GP*TP*TP*AP*GP*GP*(3ZO)P*TP*TP*AP*GP*GP*GP*A)-3') _Molecular_mass 7259.721 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 24 _Mol_residue_sequence ; TTGGGTTAXGGTTAGGXTTA GGGA ; loop_ _Residue_seq_code _Residue_label 1 DT 2 DT 3 DG 4 DG 5 DG 6 DT 7 DT 8 DA 9 8OG 10 DG 11 DG 12 DT 13 DT 14 DA 15 DG 16 DG 17 3ZO 18 DT 19 DT 20 DA 21 DG 22 DG 23 DG 24 DA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_8OG _Saveframe_category polymer_residue _Mol_type 'DNA LINKING' _Name_common 8-OXO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE _BMRB_code 8OG _PDB_code 8OG _Standard_residue_derivative . _Molecular_mass 363.221 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons OP3 OP3 O . 0 . ? P P P . 0 . ? OP1 OP1 O . 0 . ? OP2 OP2 O . 0 . ? O5' O5' O . 0 . ? C5' C5' C . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? C2' C2' C . 0 . ? C1' C1' C . 0 . ? N9 N9 N . 0 . ? C8 C8 C . 0 . ? N7 N7 N . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? O6 O6 O . 0 . ? N1 N1 N . 0 . ? C2 C2 C . 0 . ? N2 N2 N . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? O8 O8 O . 0 . ? HOP3 HOP3 H . 0 . ? HOP2 HOP2 H . 0 . ? H5' H5' H . 0 . ? H5'' H5'' H . 0 . ? H4' H4' H . 0 . ? H3' H3' H . 0 . ? HO3' HO3' H . 0 . ? H2' H2' H . 0 . ? H2'' H2'' H . 0 . ? H1' H1' H . 0 . ? H7 H7 H . 0 . ? H1 H1 H . 0 . ? H21 H21 H . 0 . ? H22 H22 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 OP3 P ? ? SING OP3 HOP3 ? ? DOUB P OP1 ? ? SING P OP2 ? ? SING P O5' ? ? SING OP2 HOP2 ? ? 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 C3' O3' ? ? SING C3' C2' ? ? SING C3' H3' ? ? SING O3' HO3' ? ? SING C2' C1' ? ? SING C2' H2' ? ? SING C2' H2'' ? ? SING C1' N9 ? ? SING C1' H1' ? ? SING N9 C8 ? ? SING N9 C4 ? ? SING C8 N7 ? ? DOUB C8 O8 ? ? SING N7 C5 ? ? SING N7 H7 ? ? SING C5 C6 ? ? DOUB C5 C4 ? ? DOUB C6 O6 ? ? SING C6 N1 ? ? SING N1 C2 ? ? SING N1 H1 ? ? SING C2 N2 ? ? DOUB C2 N3 ? ? SING N2 H21 ? ? SING N2 H22 ? ? SING N3 C4 ? ? stop_ save_ save_chem_comp_3ZO _Saveframe_category polymer_residue _Mol_type 'DNA LINKING' _Name_common "2'-deoxy-5'-2,3-dihydroxanthylic acid" _BMRB_code 3ZO _PDB_code 3ZO _Standard_residue_derivative . _Molecular_mass 348.206 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons P P P . 0 . ? C5' C5' C . 0 . ? O5' O5' O . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? C2' C2' C . 0 . ? C1' C1' C . 0 . ? N1 N1 N . 0 . ? C2 C2 C . 0 . ? O2 O2 O . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? O6 O6 O . 0 . ? N7 N7 N . 0 . ? C8 C8 C . 0 . ? N9 N9 N . 0 . ? OP1 OP1 O . 0 . ? OP2 OP2 O . 0 . ? OP3 OP3 O . 0 . ? H5'' H5'' H . 0 . ? H5' H5' H . 0 . ? H4' H4' H . 0 . ? H3' H3' H . 0 . ? H2 H2 H . 0 . ? H2' H2' H . 0 . ? H2'' H2'' H . 0 . ? H1' H1' H . 0 . ? H1 H1 H . 0 . ? H3 H3 H . 0 . ? H8 H8 H . 0 . ? H4 H4 H . 0 . ? HOP3 HOP3 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 OP1 P ? ? SING OP2 P ? ? SING P O5' ? ? SING O5' C5' ? ? SING C5' C4' ? ? SING C4' C3' ? ? SING C4' O4' ? ? SING C3' C2' ? ? SING C3' O3' ? ? SING O4' C1' ? ? DOUB C8 N7 ? ? SING C8 N9 ? ? SING C2' C1' ? ? SING N7 C5 ? ? SING C1' N9 ? ? SING N9 C4 ? ? DOUB C5 C4 ? ? SING C5 C6 ? ? SING C4 N3 ? ? DOUB O6 C6 ? ? SING C6 N1 ? ? SING N3 C2 ? ? SING N1 C2 ? ? DOUB C2 O2 ? ? SING P OP3 ? ? SING C5' H5'' ? ? SING C5' H5' ? ? SING C4' H4' ? ? SING C3' H3' ? ? SING O3' H2 ? ? SING C2' H2' ? ? SING C2' H2'' ? ? SING C1' H1' ? ? SING N1 H1 ? ? SING N3 H3 ? ? SING C8 H8 ? ? SING OP2 H4 ? ? SING OP3 HOP3 ? ? 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_(5'-D(*TP*TP*GP*GP*GP*TP*TP*AP*(8OG)P*GP*GP*TP*TP*AP*GP*GP*(3ZO)P*TP*TP*AP*GP*GP*GP*A)-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 $DNA_(5'-D(*TP*TP*GP*GP*GP*TP*TP*AP*(8OG)P*GP*GP*TP*TP*AP*GP*GP*(3ZO)P*TP*TP*AP*GP*GP*GP*A)-3') '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 _Isotopic_labeling $DNA_(5'-D(*TP*TP*GP*GP*GP*TP*TP*AP*(8OG)P*GP*GP*TP*TP*AP*GP*GP*(3ZO)P*TP*TP*AP*GP*GP*GP*A)-3') 0.7 mM 'natural abundance' 'potassium phosphate' 20 mM 'natural abundance' 'potassium chloride' 70 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _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_COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _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' 90 . mM pH 8.0 . 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 internal 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 _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 "DNA (5'-D(*TP*TP*GP*GP*GP*TP*TP*AP*(8OG)P*GP*GP*TP*TP*AP*GP*GP*(3ZO)P*TP*TP*AP*GP*GP*GP*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 5.762 0.006 1 2 1 1 DT H2' H 1.895 0.000 1 3 1 1 DT H2'' H 2.316 0.001 1 4 1 1 DT H3' H 4.621 0.002 1 5 1 1 DT H4' H 4.113 0.002 1 6 1 1 DT H5' H 3.690 0.017 2 7 1 1 DT H5'' H 3.690 0.017 2 8 1 1 DT H6 H 7.385 0.002 1 9 1 1 DT H71 H 1.593 0.008 2 10 1 1 DT H72 H 1.593 0.008 2 11 1 1 DT H73 H 1.593 0.008 2 12 2 2 DT H1' H 5.846 0.003 1 13 2 2 DT H2' H 2.030 0.002 1 14 2 2 DT H2'' H 2.323 0.002 1 15 2 2 DT H3' H 4.674 0.000 1 16 2 2 DT H4' H 4.021 0.001 1 17 2 2 DT H5' H 3.470 0.170 2 18 2 2 DT H5'' H 3.470 0.170 2 19 2 2 DT H6 H 7.387 0.002 1 20 2 2 DT H71 H 1.501 0.001 2 21 2 2 DT H72 H 1.501 0.001 2 22 2 2 DT H73 H 1.501 0.001 2 23 3 3 DG H1 H 12.056 0.000 1 24 3 3 DG H1' H 6.026 0.001 1 25 3 3 DG H2' H 3.431 0.003 1 26 3 3 DG H2'' H 2.942 0.003 1 27 3 3 DG H3' H 4.864 0.002 1 28 3 3 DG H4' H 4.391 0.002 1 29 3 3 DG H5' H 4.223 0.080 2 30 3 3 DG H5'' H 4.223 0.080 2 31 3 3 DG H8 H 7.296 0.005 1 32 4 4 DG H1 H 11.819 0.001 1 33 4 4 DG H1' H 5.735 0.004 1 34 4 4 DG H2' H 2.627 0.007 2 35 4 4 DG H2'' H 2.627 0.007 2 36 4 4 DG H3' H 5.029 0.001 1 37 4 4 DG H4' H 4.309 0.002 1 38 4 4 DG H5' H 4.173 0.028 2 39 4 4 DG H5'' H 4.173 0.028 2 40 4 4 DG H8 H 7.987 0.002 1 41 5 5 DG H1 H 11.078 0.002 1 42 5 5 DG H1' H 6.393 0.003 1 43 5 5 DG H2' H 2.606 0.006 2 44 5 5 DG H2'' H 2.606 0.006 2 45 5 5 DG H3' H 5.052 0.001 1 46 5 5 DG H4' H 4.420 0.001 1 47 5 5 DG H5' H 4.165 0.005 2 48 5 5 DG H5'' H 4.165 0.005 2 49 5 5 DG H8 H 7.826 0.003 1 50 6 6 DT H1' H 6.404 0.001 1 51 6 6 DT H2' H 2.447 0.002 1 52 6 6 DT H2'' H 2.572 0.005 1 53 6 6 DT H3' H 4.862 0.002 1 54 6 6 DT H4' H 4.383 0.001 1 55 6 6 DT H5' H 4.090 0.002 1 56 6 6 DT H5'' H 4.190 0.002 1 57 6 6 DT H6 H 7.737 0.002 1 58 6 6 DT H71 H 2.015 0.002 2 59 6 6 DT H72 H 2.015 0.002 2 60 6 6 DT H73 H 2.015 0.002 2 61 7 7 DT H1' H 6.189 0.003 1 62 7 7 DT H2' H 2.022 0.004 1 63 7 7 DT H2'' H 2.377 0.002 1 64 7 7 DT H3' H 4.856 0.002 1 65 7 7 DT H4' H 4.284 0.001 1 66 7 7 DT H5' H 4.192 0.000 1 67 7 7 DT H5'' H 4.100 0.003 1 68 7 7 DT H6 H 7.591 0.002 1 69 7 7 DT H71 H 2.016 0.002 2 70 7 7 DT H72 H 2.016 0.002 2 71 7 7 DT H73 H 2.016 0.002 2 72 8 8 DA H1' H 6.514 0.002 1 73 8 8 DA H2 H 8.262 0.001 1 74 8 8 DA H2' H 3.016 0.001 1 75 8 8 DA H2'' H 2.872 0.000 1 76 8 8 DA H3' H 5.149 0.002 1 77 8 8 DA H4' H 4.535 0.004 1 78 8 8 DA H5' H 4.187 0.026 2 79 8 8 DA H5'' H 4.187 0.026 2 80 8 8 DA H8 H 8.468 0.002 1 81 9 9 8OG H1 H 12.106 0.001 1 82 9 9 8OG H1' H 5.954 0.001 1 83 9 9 8OG H2' H 3.510 0.001 1 84 9 9 8OG H2'' H 2.880 0.002 1 85 9 9 8OG H3' H 5.000 0.001 1 86 9 9 8OG H4' H 4.325 0.002 1 87 9 9 8OG H5' H 4.039 0.003 2 88 9 9 8OG H5'' H 4.039 0.003 2 89 9 9 8OG H7 H 11.948 0.001 1 90 10 10 DG H1 H 12.161 0.000 1 91 10 10 DG H1' H 5.656 0.002 1 92 10 10 DG H2' H 2.643 0.002 2 93 10 10 DG H2'' H 2.643 0.002 2 94 10 10 DG H3' H 5.047 0.002 1 95 10 10 DG H4' H 4.318 0.002 1 96 10 10 DG H5' H 4.235 0.023 2 97 10 10 DG H5'' H 4.235 0.023 2 98 10 10 DG H8 H 8.105 0.002 1 99 11 11 DG H1 H 11.296 0.001 1 100 11 11 DG H1' H 6.328 0.002 1 101 11 11 DG H2' H 2.688 0.001 1 102 11 11 DG H2'' H 2.576 0.002 1 103 11 11 DG H3' H 5.080 0.002 1 104 11 11 DG H4' H 4.539 0.001 1 105 11 11 DG H5' H 4.276 0.034 2 106 11 11 DG H5'' H 4.276 0.034 2 107 11 11 DG H8 H 7.960 0.003 1 108 12 12 DT H1' H 6.284 0.001 1 109 12 12 DT H2' H 2.423 0.001 1 110 12 12 DT H2'' H 2.507 0.002 1 111 12 12 DT H3' H 4.724 0.002 1 112 12 12 DT H4' H 4.232 0.000 1 113 12 12 DT H5' H 4.159 0.001 1 114 12 12 DT H5'' H 4.089 0.001 1 115 12 12 DT H6 H 7.602 0.001 1 116 12 12 DT H71 H 1.897 0.002 2 117 12 12 DT H72 H 1.897 0.002 2 118 12 12 DT H73 H 1.897 0.002 2 119 13 13 DT H1' H 5.397 0.004 1 120 13 13 DT H2' H 1.365 0.001 1 121 13 13 DT H2'' H 2.210 0.001 1 122 13 13 DT H3' H 4.526 0.002 1 123 13 13 DT H4' H 3.999 0.003 1 124 13 13 DT H5' H 3.612 0.002 1 125 13 13 DT H5'' H 3.895 0.005 1 126 13 13 DT H6 H 6.644 0.002 1 127 13 13 DT H71 H 1.337 0.005 2 128 13 13 DT H72 H 1.337 0.005 2 129 13 13 DT H73 H 1.337 0.005 2 130 14 14 DA H1' H 6.299 0.003 1 131 14 14 DA H2 H 7.394 0.002 1 132 14 14 DA H2' H 2.236 0.004 1 133 14 14 DA H2'' H 2.490 0.001 1 134 14 14 DA H3' H 4.669 0.002 1 135 14 14 DA H4' H 4.157 0.002 1 136 14 14 DA H5' H 2.793 0.002 1 137 14 14 DA H5'' H 3.460 0.001 1 138 14 14 DA H8 H 7.772 0.001 1 139 15 15 DG H1 H 11.365 0.001 1 140 15 15 DG H1' H 6.120 0.001 1 141 15 15 DG H2' H 3.536 0.008 1 142 15 15 DG H2'' H 3.021 0.006 1 143 15 15 DG H3' H 4.888 0.001 1 144 15 15 DG H4' H 4.479 0.000 1 145 15 15 DG H5' H 4.243 0.000 1 146 15 15 DG H5'' H 4.302 0.002 1 147 15 15 DG H8 H 7.370 0.003 1 148 16 16 DG H1 H 11.239 0.001 1 149 16 16 DG H1' H 5.794 0.002 1 150 16 16 DG H2' H 2.543 0.002 2 151 16 16 DG H2'' H 2.543 0.002 2 152 16 16 DG H3' H 5.016 0.001 1 153 16 16 DG H4' H 4.256 0.001 1 154 16 16 DG H5' H 4.205 0.000 2 155 16 16 DG H5'' H 4.205 0.000 2 156 16 16 DG H8 H 7.346 0.002 1 157 17 17 3ZO H1 H 11.421 0.002 1 158 17 17 3ZO H1' H 6.107 0.001 1 159 17 17 3ZO H2' H 2.672 0.001 1 160 17 17 3ZO H2'' H 2.648 0.000 1 161 17 17 3ZO H3' H 5.152 0.002 1 162 17 17 3ZO H4' H 4.388 0.003 1 163 17 17 3ZO H5' H 4.305 0.000 2 164 17 17 3ZO H5'' H 4.305 0.000 2 165 17 17 3ZO H8 H 7.556 0.003 1 166 18 18 DT H1' H 6.353 0.002 1 167 18 18 DT H2' H 2.396 0.003 1 168 18 18 DT H2'' H 2.573 0.004 1 169 18 18 DT H3' H 4.910 0.002 1 170 18 18 DT H4' H 4.413 0.001 1 171 18 18 DT H5' H 4.244 0.071 2 172 18 18 DT H5'' H 4.244 0.071 2 173 18 18 DT H6 H 7.820 0.001 1 174 18 18 DT H71 H 1.978 0.002 2 175 18 18 DT H72 H 1.978 0.002 2 176 18 18 DT H73 H 1.978 0.002 2 177 19 19 DT H1' H 5.782 0.003 1 178 19 19 DT H2' H 0.999 0.002 1 179 19 19 DT H2'' H 1.767 0.002 1 180 19 19 DT H3' H 4.664 0.001 1 181 19 19 DT H4' H 4.156 0.001 1 182 19 19 DT H5' H 3.942 0.019 2 183 19 19 DT H5'' H 3.942 0.019 2 184 19 19 DT H6 H 7.203 0.002 1 185 19 19 DT H71 H 1.544 0.002 2 186 19 19 DT H72 H 1.544 0.002 2 187 19 19 DT H73 H 1.544 0.002 2 188 20 20 DA H1' H 6.170 0.005 1 189 20 20 DA H2 H 8.099 0.002 1 190 20 20 DA H2' H 2.919 0.000 1 191 20 20 DA H2'' H 2.801 0.006 1 192 20 20 DA H3' H 4.997 0.001 1 193 20 20 DA H4' H 4.343 0.003 1 194 20 20 DA H5' H 3.804 0.003 1 195 20 20 DA H5'' H 3.986 0.002 1 196 20 20 DA H8 H 8.085 0.001 1 197 21 21 DG H1 H 11.990 0.002 1 198 21 21 DG H1' H 6.017 0.001 1 199 21 21 DG H2' H 3.468 0.004 1 200 21 21 DG H2'' H 2.985 0.008 1 201 21 21 DG H3' H 4.998 0.002 1 202 21 21 DG H4' H 4.418 0.001 1 203 21 21 DG H5' H 4.243 0.067 2 204 21 21 DG H5'' H 4.243 0.067 2 205 21 21 DG H8 H 7.291 0.002 1 206 22 22 DG H1 H 11.594 0.001 1 207 22 22 DG H1' H 5.799 0.001 1 208 22 22 DG H2' H 2.643 0.003 1 209 22 22 DG H2'' H 2.722 0.004 1 210 22 22 DG H3' H 5.074 0.002 1 211 22 22 DG H4' H 4.421 0.004 1 212 22 22 DG H5' H 4.307 0.002 1 213 22 22 DG H5'' H 4.248 0.001 1 214 22 22 DG H8 H 8.031 0.002 1 215 23 23 DG H1 H 10.658 0.002 1 216 23 23 DG H1' H 5.888 0.004 1 217 23 23 DG H2' H 2.158 0.002 1 218 23 23 DG H2'' H 2.539 0.001 1 219 23 23 DG H3' H 4.934 0.002 1 220 23 23 DG H4' H 4.418 0.000 1 221 23 23 DG H5' H 4.172 0.001 1 222 23 23 DG H5'' H 4.256 0.002 1 223 23 23 DG H8 H 7.394 0.002 1 224 24 24 DA H1' H 6.145 0.003 1 225 24 24 DA H2 H 7.544 0.001 1 226 24 24 DA H2' H 2.715 0.001 1 227 24 24 DA H2'' H 2.438 0.001 1 228 24 24 DA H3' H 4.711 0.002 1 229 24 24 DA H4' H 4.235 0.001 1 230 24 24 DA H5' H 4.170 0.001 2 231 24 24 DA H5'' H 4.170 0.001 2 232 24 24 DA H8 H 7.888 0.001 1 stop_ save_