data_19448 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structural studies on dinuclear ruthenium(II) complexes that bind diastereoselectively to an anti-parallel folded human telomere sequence ; _BMRB_accession_number 19448 _BMRB_flat_file_name bmr19448.str _Entry_type original _Submission_date 2013-08-22 _Accession_date 2013-08-22 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; Complex of LL-[{Ru(bipy)2}2tppz]4+ bound to human telomere sequence quadruplex DNA (basket). Structures used NMR intermolecular restraints followed by unrestrained MD. The 5 structures in the ensemble are representatives of the 5 most populated clusters from a 50 ns simulation. Simulation had explicit solvent plus counterions, which are removed in these files except for two sodiums in the middle of the quadruplex. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Williamson Mike P. . 2 Wilson Tom . . 3 Thomas James A. . 4 Felix Vitor . . 5 Costa Paolo J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 196 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-03 update BMRB 'update entry citation' 2013-10-14 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 19435 'Opposite enantiomer bound to other end of same quadruplex' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural Studies on Dinuclear Ruthenium(II) Complexes That Bind Diastereoselectively to an Antiparallel Folded Human Telomere Sequence.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24088028 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wilson Tom . . 2 Costa Paulo J. . 3 Felix Vitor . . 4 Williamson Mike P. . 5 Thomas Jim A. . stop_ _Journal_abbreviation 'J. Med. Chem.' _Journal_name_full 'Journal of medicinal chemistry' _Journal_volume 56 _Journal_issue 21 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 8674 _Page_last 8683 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'dinuclear ruthenium(II) complexes that bind diastereoselectively to an anti-parallel folded human telomere sequence' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'human telomere quadruplex' $human_telomere_quadruplex 'LL-(Ru[bipy]2)tppz4+, ligand' $entity_2FJ 'Na+, 1' $entity_NA 'Na+, 2' $entity_NA 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_human_telomere_quadruplex _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common human_telomere_quadruplex _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 22 _Mol_residue_sequence ; AGGGTTAGGGTTAGGGTTAG GG ; loop_ _Residue_seq_code _Residue_label 1 DA 2 DG 3 DG 4 DG 5 DT 6 DT 7 DA 8 DG 9 DG 10 DG 11 DT 12 DT 13 DA 14 DG 15 DG 16 DG 17 DT 18 DT 19 DA 20 DG 21 DG 22 DG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_2FJ _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_2FJ (tetrakis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)(mu-tetrapyrido[3,2-a:2',3'-c:3'',2''-h:2''',3'''-j]phenazine-1kappa~2~N~4~,N~5~:2kappa~2~N~13~,N~14~)diruthenium(4+) L enantiomer)" _BMRB_code 2FJ _PDB_code 2FJ _Molecular_mass 1211.268 _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 . ? N1 N1 N . 0 . ? C2 C2 C . 0 . ? N2 N2 N . 0 . ? C3 C3 C . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? N4 N4 N . 0 . ? C5 C5 C . 0 . ? N5 N5 N . 0 . ? C6 C6 C . 0 . ? N6 N6 N . 0 . ? C7 C7 C . 0 . ? N7 N7 N . 0 . ? C8 C8 C . 0 . ? N8 N8 N . 0 . ? C9 C9 C . 0 . ? N9 N9 N . 0 . ? C10 C10 C . 0 . ? N10 N10 N . 0 . ? C11 C11 C . 0 . ? N11 N11 N . 0 . ? C12 C12 C . 0 . ? N12 N12 N . 0 . ? C13 C13 C . 0 . ? N13 N13 N . 0 . ? C14 C14 C . 0 . ? N14 N14 N . 0 . ? C15 C15 C . 0 . ? C16 C16 C . 0 . ? C17 C17 C . 0 . ? C18 C18 C . 0 . ? C19 C19 C . 0 . ? C20 C20 C . 0 . ? C21 C21 C . 0 . ? C22 C22 C . 0 . ? C23 C23 C . 0 . ? C24 C24 C . 0 . ? C25 C25 C . 0 . ? C26 C26 C . 0 . ? C27 C27 C . 0 . ? C28 C28 C . 0 . ? C29 C29 C . 0 . ? C30 C30 C . 0 . ? C31 C31 C . 0 . ? C32 C32 C . 0 . ? C33 C33 C . 0 . ? C34 C34 C . 0 . ? C35 C35 C . 0 . ? C36 C36 C . 0 . ? C37 C37 C . 0 . ? C38 C38 C . 0 . ? C39 C39 C . 0 . ? C40 C40 C . 0 . ? C41 C41 C . 0 . ? C42 C42 C . 0 . ? C43 C43 C . 0 . ? C44 C44 C . 0 . ? C45 C45 C . 0 . ? C46 C46 C . 0 . ? C47 C47 C . 0 . ? C48 C48 C . 0 . ? C49 C49 C . 0 . ? C50 C50 C . 0 . ? C51 C51 C . 0 . ? C52 C52 C . 0 . ? C53 C53 C . 0 . ? C54 C54 C . 0 . ? C55 C55 C . 0 . ? C56 C56 C . 0 . ? C57 C57 C . 0 . ? C58 C58 C . 0 . ? C59 C59 C . 0 . ? C60 C60 C . 0 . ? C61 C61 C . 0 . ? C62 C62 C . 0 . ? C63 C63 C . 0 . ? C64 C64 C . 0 . ? RU1 RU1 RU . 2 . ? RU2 RU2 RU . 2 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H6 H6 H . 0 . ? H7 H7 H . 0 . ? H8 H8 H . 0 . ? H9 H9 H . 0 . ? H10 H10 H . 0 . ? H12 H12 H . 0 . ? H13 H13 H . 0 . ? H14 H14 H . 0 . ? H15 H15 H . 0 . ? H16 H16 H . 0 . ? H17 H17 H . 0 . ? H18 H18 H . 0 . ? H19 H19 H . 0 . ? H20 H20 H . 0 . ? H21 H21 H . 0 . ? H22 H22 H . 0 . ? H23 H23 H . 0 . ? H24 H24 H . 0 . ? H25 H25 H . 0 . ? H26 H26 H . 0 . ? H27 H27 H . 0 . ? H28 H28 H . 0 . ? H29 H29 H . 0 . ? H30 H30 H . 0 . ? H31 H31 H . 0 . ? H32 H32 H . 0 . ? H33 H33 H . 0 . ? H34 H34 H . 0 . ? H35 H35 H . 0 . ? H36 H36 H . 0 . ? H37 H37 H . 0 . ? H38 H38 H . 0 . ? H39 H39 H . 0 . ? H40 H40 H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? H43 H43 H . 0 . ? H44 H44 H . 0 . ? H11 H11 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 C15 C16 ? ? SING C15 C14 ? ? SING C16 C17 ? ? DOUB C21 C20 ? ? SING C21 C22 ? ? DOUB C14 C13 ? ? SING C20 C19 ? ? SING C17 C22 ? ? DOUB C17 N3 ? ? DOUB C22 N4 ? ? SING C13 N3 ? ? DOUB C19 C18 ? ? SING N4 C18 ? ? DOUB C1 C2 ? ? SING C1 N1 ? ? SING C2 C3 ? ? DOUB N1 C5 ? ? DOUB C3 C4 ? ? DOUB C23 N5 ? ? SING C23 C24 ? ? SING C5 C4 ? ? SING C5 C11 ? ? SING N5 C27 ? ? SING C4 C6 ? ? DOUB C24 C25 ? ? DOUB N6 C28 ? ? SING N6 C32 ? ? SING C27 C32 ? ? DOUB C27 C26 ? ? SING C25 C26 ? ? SING C28 C29 ? ? DOUB N8 C6 ? ? SING N8 C38 ? ? SING C11 N2 ? ? DOUB C11 C10 ? ? SING C6 C12 ? ? DOUB C32 C31 ? ? DOUB N2 C7 ? ? DOUB C35 C34 ? ? SING C35 C36 ? ? SING C34 C33 ? ? DOUB C29 C30 ? ? DOUB C38 C36 ? ? SING C38 C44 ? ? SING C31 C30 ? ? SING C10 C12 ? ? SING C10 C9 ? ? DOUB C12 N10 ? ? SING C36 C37 ? ? SING C7 C8 ? ? DOUB C56 C55 ? ? SING C56 C57 ? ? DOUB C33 N7 ? ? SING C55 N13 ? ? SING C44 N10 ? ? DOUB C44 C42 ? ? DOUB C9 C8 ? ? DOUB C57 C58 ? ? SING C37 N7 ? ? DOUB C37 C43 ? ? SING C42 C43 ? ? SING C42 C41 ? ? SING C43 N9 ? ? DOUB N13 C59 ? ? SING C58 C59 ? ? DOUB C45 C46 ? ? SING C45 N11 ? ? SING C46 C47 ? ? DOUB C41 C40 ? ? SING C59 C64 ? ? DOUB N11 C49 ? ? DOUB N9 C39 ? ? DOUB C47 C48 ? ? SING C49 C48 ? ? SING C49 C54 ? ? SING C40 C39 ? ? DOUB C54 N12 ? ? SING C54 C53 ? ? SING N12 C50 ? ? DOUB C64 N14 ? ? SING C64 C63 ? ? DOUB C53 C52 ? ? SING N14 C60 ? ? DOUB C50 C51 ? ? SING C52 C51 ? ? DOUB C63 C62 ? ? DOUB C60 C61 ? ? SING C62 C61 ? ? SING N7 RU2 ? ? SING N1 RU1 ? ? SING RU1 N5 ? ? SING RU1 N4 ? ? SING RU2 N12 ? ? SING RU2 N13 ? ? SING C1 H1 ? ? SING C2 H2 ? ? SING C3 H3 ? ? SING C7 H4 ? ? SING C8 H5 ? ? SING C9 H6 ? ? SING C13 H7 ? ? SING C14 H8 ? ? SING C15 H9 ? ? SING C16 H10 ? ? SING C19 H12 ? ? SING C20 H13 ? ? SING C21 H14 ? ? SING C23 H15 ? ? SING C24 H16 ? ? SING C25 H17 ? ? SING C26 H18 ? ? SING C28 H19 ? ? SING C29 H20 ? ? SING C30 H21 ? ? SING C31 H22 ? ? SING C33 H23 ? ? SING C34 H24 ? ? SING C35 H25 ? ? SING C39 H26 ? ? SING C40 H27 ? ? SING C41 H28 ? ? SING C45 H29 ? ? SING C46 H30 ? ? SING C47 H31 ? ? SING C48 H32 ? ? SING C50 H33 ? ? SING C51 H34 ? ? SING C52 H35 ? ? SING C53 H36 ? ? SING C55 H37 ? ? SING C56 H38 ? ? SING C57 H39 ? ? SING C58 H40 ? ? SING C60 H41 ? ? SING C61 H42 ? ? SING C62 H43 ? ? SING C63 H44 ? ? SING RU2 N9 ? ? SING RU2 N11 ? ? SING RU2 N14 ? ? SING RU1 N3 ? ? SING RU1 N2 ? ? SING RU1 N6 ? ? SING C18 H11 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_NA _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_NA (SODIUM ION)" _BMRB_code NA _PDB_code NA _Molecular_mass 22.990 _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 NA NA NA . 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 $human_telomere_quadruplex Human 9606 Eukaryota Metazoa Homo sapiens 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 _Details $human_telomere_quadruplex 'chemical synthesis' . . . . . 'standard solid phase synthesis, hplc purified' 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 $human_telomere_quadruplex 300 uM 'natural abundance' $entity_2FJ 300 uM 'natural abundance' $entity_NA 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.14 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . 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 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _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_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_1H-31P_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-31P 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' 50 . mM pH 7 . 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 internal direct . . . 1.0 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' '2D 1H-1H TOCSY' '2D 1H-1H COSY' '2D 1H-31P HSQC' 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 'human telomere quadruplex' _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 6.04 0.03 1 2 1 1 DA H2' H 2.19 0.03 2 3 1 1 DA H2'' H 2.66 0.03 2 4 1 1 DA H3' H 4.76 0.03 1 5 1 1 DA H4' H 4.11 0.03 1 6 1 1 DA H5' H 3.52 0.03 2 7 1 1 DA H5'' H 3.59 0.03 2 8 1 1 DA H8 H 7.98 0.03 1 9 2 2 DG H1 H 11.61 0.03 1 10 2 2 DG H1' H 5.48 0.03 1 11 2 2 DG H2' H 2.91 0.03 2 12 2 2 DG H2'' H 2.49 0.03 2 13 2 2 DG H3' H 4.96 0.03 1 14 2 2 DG H4' H 4.19 0.03 1 15 2 2 DG H5' H 4.21 0.03 2 16 2 2 DG H5'' H 4.15 0.03 2 17 2 2 DG H8 H 7.76 0.03 1 18 3 3 DG H1 H 10.68 0.03 1 19 3 3 DG H1' H 5.89 0.03 1 20 3 3 DG H2' H 2.52 0.03 2 21 3 3 DG H2'' H 2.71 0.03 2 22 3 3 DG H3' H 4.98 0.03 1 23 3 3 DG H4' H 4.23 0.03 1 24 3 3 DG H5' H 4.15 0.03 2 25 3 3 DG H5'' H 4.15 0.03 2 26 3 3 DG H8 H 7.52 0.03 1 27 4 4 DG H1 H 10.76 0.03 1 28 4 4 DG H1' H 5.96 0.03 1 29 4 4 DG H2' H 2.93 0.03 2 30 4 4 DG H2'' H 2.22 0.03 2 31 4 4 DG H3' H 5.05 0.03 1 32 4 4 DG H4' H 4.46 0.03 1 33 4 4 DG H5' H 4.23 0.03 2 34 4 4 DG H5'' H 4.17 0.03 2 35 4 4 DG H8 H 7.98 0.03 1 36 5 5 DT H1' H 6.35 0.03 1 37 5 5 DT H2' H 2.55 0.03 2 38 5 5 DT H2'' H 2.55 0.03 2 39 5 5 DT H3' H 4.85 0.03 1 40 5 5 DT H4' H 4.23 0.03 1 41 5 5 DT H5' H 4.14 0.03 2 42 5 5 DT H5'' H 4.14 0.03 2 43 5 5 DT H6 H 7.62 0.03 1 44 5 5 DT H71 H 1.93 0.03 1 45 5 5 DT H72 H 1.93 0.03 1 46 5 5 DT H73 H 1.93 0.03 1 47 6 6 DT H1' H 4.62 0.03 1 48 6 6 DT H2' H 1.13 0.03 2 49 6 6 DT H2'' H 1.26 0.03 2 50 6 6 DT H3' H 4.46 0.03 1 51 6 6 DT H5' H 4.10 0.03 2 52 6 6 DT H5'' H 4.02 0.03 2 53 6 6 DT H6 H 7.16 0.03 1 54 6 6 DT H71 H 1.90 0.03 1 55 6 6 DT H72 H 1.90 0.03 1 56 6 6 DT H73 H 1.90 0.03 1 57 7 7 DA H1' H 6.20 0.03 1 58 7 7 DA H2' H 2.53 0.03 2 59 7 7 DA H2'' H 2.66 0.03 2 60 7 7 DA H3' H 4.59 0.03 1 61 7 7 DA H4' H 4.58 0.03 1 62 7 7 DA H5' H 3.26 0.03 2 63 7 7 DA H8 H 8.11 0.03 1 64 8 8 DG H1 H 11.97 0.03 2 65 8 8 DG H1' H 5.95 0.03 1 66 8 8 DG H2' H 3.08 0.03 2 67 8 8 DG H2'' H 2.51 0.03 2 68 8 8 DG H3' H 4.86 0.03 1 69 8 8 DG H4' H 4.43 0.03 1 70 8 8 DG H5' H 4.18 0.03 2 71 8 8 DG H8 H 7.29 0.03 1 72 9 9 DG H1 H 11.69 0.03 1 73 9 9 DG H1' H 5.59 0.03 1 74 9 9 DG H2' H 2.96 0.03 2 75 9 9 DG H2'' H 2.63 0.03 2 76 9 9 DG H3' H 5.22 0.03 1 77 9 9 DG H4' H 4.44 0.03 1 78 9 9 DG H8 H 8.41 0.03 1 79 10 10 DG H1 H 11.09 0.03 1 80 10 10 DG H1' H 6.32 0.03 1 81 10 10 DG H2' H 2.68 0.03 2 82 10 10 DG H2'' H 2.68 0.03 2 83 10 10 DG H3' H 5.41 0.03 1 84 10 10 DG H4' H 4.29 0.03 1 85 10 10 DG H5' H 4.07 0.03 2 86 10 10 DG H5'' H 4.39 0.03 2 87 10 10 DG H8 H 7.90 0.03 1 88 11 11 DT H1' H 5.65 0.03 1 89 11 11 DT H2' H 2.13 0.03 2 90 11 11 DT H2'' H 2.24 0.03 2 91 11 11 DT H3' H 4.50 0.03 1 92 11 11 DT H4' H 4.22 0.03 1 93 11 11 DT H5' H 4.13 0.03 2 94 11 11 DT H5'' H 4.06 0.03 2 95 11 11 DT H6 H 7.68 0.03 1 96 11 11 DT H71 H 1.91 0.03 1 97 11 11 DT H72 H 1.91 0.03 1 98 11 11 DT H73 H 1.91 0.03 1 99 12 12 DT H1' H 5.56 0.03 1 100 12 12 DT H2' H 1.15 0.03 2 101 12 12 DT H2'' H 1.33 0.03 2 102 12 12 DT H3' H 3.79 0.03 1 103 12 12 DT H4' H 3.64 0.03 1 104 12 12 DT H5' H 3.45 0.03 2 105 12 12 DT H5'' H 3.46 0.03 2 106 12 12 DT H6 H 7.00 0.03 1 107 12 12 DT H71 H 1.51 0.03 1 108 12 12 DT H72 H 1.51 0.03 1 109 12 12 DT H73 H 1.51 0.03 1 110 13 13 DA H1' H 5.88 0.03 1 111 13 13 DA H2' H 2.66 0.03 2 112 13 13 DA H2'' H 2.60 0.03 2 113 13 13 DA H3' H 4.74 0.03 1 114 13 13 DA H5' H 3.75 0.03 2 115 13 13 DA H5'' H 3.57 0.03 2 116 13 13 DA H8 H 7.92 0.03 1 117 14 14 DG H1 H 10.85 0.03 1 118 14 14 DG H1' H 6.38 0.03 1 119 14 14 DG H2' H 2.74 0.03 2 120 14 14 DG H2'' H 2.88 0.03 2 121 14 14 DG H3' H 5.04 0.03 1 122 14 14 DG H4' H 4.54 0.03 1 123 14 14 DG H5' H 4.01 0.03 2 124 14 14 DG H5'' H 4.13 0.03 2 125 14 14 DG H8 H 8.02 0.03 1 126 15 15 DG H1 H 11.17 0.03 1 127 15 15 DG H1' H 5.98 0.03 1 128 15 15 DG H2' H 3.41 0.03 2 129 15 15 DG H2'' H 2.77 0.03 2 130 15 15 DG H3' H 5.17 0.03 1 131 15 15 DG H4' H 4.50 0.03 1 132 15 15 DG H5' H 4.47 0.03 2 133 15 15 DG H5'' H 4.03 0.03 2 134 15 15 DG H8 H 7.24 0.03 1 135 16 16 DG H1 H 11.39 0.03 1 136 16 16 DG H1' H 5.95 0.03 1 137 16 16 DG H2' H 2.68 0.03 2 138 16 16 DG H2'' H 2.68 0.03 2 139 16 16 DG H3' H 5.25 0.03 1 140 16 16 DG H4' H 4.26 0.03 1 141 16 16 DG H5' H 4.38 0.03 2 142 16 16 DG H8 H 7.47 0.03 1 143 17 17 DT H1' H 6.48 0.03 1 144 17 17 DT H2' H 2.48 0.03 2 145 17 17 DT H2'' H 2.60 0.03 2 146 17 17 DT H3' H 5.06 0.03 1 147 17 17 DT H4' H 4.57 0.03 1 148 17 17 DT H5' H 4.27 0.03 2 149 17 17 DT H5'' H 4.48 0.03 2 150 17 17 DT H6 H 7.99 0.03 1 151 17 17 DT H71 H 2.06 0.03 1 152 17 17 DT H72 H 2.06 0.03 1 153 17 17 DT H73 H 2.06 0.03 1 154 18 18 DT H1' H 5.76 0.03 1 155 18 18 DT H2' H 1.29 0.03 2 156 18 18 DT H2'' H 2.00 0.03 2 157 18 18 DT H3' H 4.87 0.03 1 158 18 18 DT H4' H 4.28 0.03 1 159 18 18 DT H5' H 4.06 0.03 2 160 18 18 DT H5'' H 4.09 0.03 2 161 18 18 DT H6 H 7.59 0.03 1 162 18 18 DT H71 H 1.85 0.03 1 163 18 18 DT H72 H 1.85 0.03 1 164 18 18 DT H73 H 1.85 0.03 1 165 19 19 DA H1' H 6.34 0.03 1 166 19 19 DA H2' H 3.00 0.03 2 167 19 19 DA H2'' H 2.86 0.03 2 168 19 19 DA H3' H 5.13 0.03 1 169 19 19 DA H4' H 4.46 0.03 1 170 19 19 DA H5' H 3.82 0.03 2 171 19 19 DA H5'' H 4.06 0.03 2 172 19 19 DA H8 H 8.46 0.03 1 173 20 20 DG H1 H 11.28 0.03 1 174 20 20 DG H1' H 6.09 0.03 1 175 20 20 DG H2' H 3.49 0.03 2 176 20 20 DG H2'' H 2.93 0.03 2 177 20 20 DG H3' H 5.06 0.03 1 178 20 20 DG H4' H 4.48 0.03 1 179 20 20 DG H5' H 4.33 0.03 2 180 20 20 DG H8 H 7.38 0.03 1 181 21 21 DG H1 H 11.30 0.03 1 182 21 21 DG H1' H 6.22 0.03 1 183 21 21 DG H2' H 2.57 0.03 2 184 21 21 DG H2'' H 2.73 0.03 2 185 21 21 DG H3' H 5.06 0.03 1 186 21 21 DG H4' H 4.47 0.03 1 187 21 21 DG H8 H 7.47 0.03 1 188 22 22 DG H1 H 11.00 0.03 1 189 22 22 DG H1' H 6.34 0.03 1 190 22 22 DG H2' H 3.32 0.03 2 191 22 22 DG H2'' H 2.41 0.03 2 192 22 22 DG H3' H 4.75 0.03 1 193 22 22 DG H4' H 4.35 0.03 1 194 22 22 DG H5' H 4.39 0.03 2 195 22 22 DG H5'' H 4.10 0.03 2 196 22 22 DG H8 H 7.92 0.03 1 stop_ save_