data_19435 ####################### # 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 19435 _BMRB_flat_file_name bmr19435.str _Entry_type original _Submission_date 2013-08-18 _Accession_date 2013-08-18 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Complex between DNA quadruplex (human telomere) and DD-bisRuthenium ligand' 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' 2013-09-30 original author 'original release' 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 'Complex between DNA quadruplex (human telomere) and DD-bisRuthenium ligand' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'human telomere quadruplex' $human_telomere_quadruplex 'DD-bisRuthenium ligand' $entity_RUL 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 135.128 _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_RUL _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_RUL (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+))" _BMRB_code RUL _PDB_code RUL _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 RU3 RU3 RU . 2 . ? RU4 RU4 RU . 2 . ? N15 N15 N . 0 . ? C65 C65 C . 0 . ? C66 C66 C . 0 . ? C67 C67 C . 0 . ? C68 C68 C . 0 . ? C69 C69 C . 0 . ? C70 C70 C . 0 . ? N16 N16 N . 0 . ? N17 N17 N . 0 . ? C71 C71 C . 0 . ? C72 C72 C . 0 . ? C73 C73 C . 0 . ? C74 C74 C . 0 . ? C75 C75 C . 0 . ? C76 C76 C . 0 . ? N18 N18 N . 0 . ? N19 N19 N . 0 . ? C77 C77 C . 0 . ? C78 C78 C . 0 . ? C79 C79 C . 0 . ? C80 C80 C . 0 . ? C81 C81 C . 0 . ? N20 N20 N . 0 . ? C82 C82 C . 0 . ? C83 C83 C . 0 . ? C84 C84 C . 0 . ? C85 C85 C . 0 . ? C86 C86 C . 0 . ? N21 N21 N . 0 . ? C87 C87 C . 0 . ? C88 C88 C . 0 . ? C89 C89 C . 0 . ? C90 C90 C . 0 . ? C91 C91 C . 0 . ? N22 N22 N . 0 . ? C92 C92 C . 0 . ? C93 C93 C . 0 . ? C94 C94 C . 0 . ? C95 C95 C . 0 . ? C96 C96 C . 0 . ? N23 N23 N . 0 . ? C97 C97 C . 0 . ? C98 C98 C . 0 . ? C99 C99 C . 0 . ? C100 C100 C . 0 . ? C101 C101 C . 0 . ? C102 C102 C . 0 . ? N24 N24 N . 0 . ? C103 C103 C . 0 . ? C104 C104 C . 0 . ? C105 C105 C . 0 . ? C106 C106 C . 0 . ? C107 C107 C . 0 . ? C108 C108 C . 0 . ? N25 N25 N . 0 . ? C109 C109 C . 0 . ? C110 C110 C . 0 . ? C111 C111 C . 0 . ? C112 C112 C . 0 . ? C113 C113 C . 0 . ? N26 N26 N . 0 . ? C114 C114 C . 0 . ? C115 C115 C . 0 . ? C116 C116 C . 0 . ? C117 C117 C . 0 . ? C118 C118 C . 0 . ? N27 N27 N . 0 . ? C119 C119 C . 0 . ? C120 C120 C . 0 . ? C121 C121 C . 0 . ? C122 C122 C . 0 . ? C123 C123 C . 0 . ? N28 N28 N . 0 . ? C124 C124 C . 0 . ? C125 C125 C . 0 . ? C126 C126 C . 0 . ? C127 C127 C . 0 . ? C128 C128 C . 0 . ? H45 H45 H . 0 . ? H46 H46 H . 0 . ? H47 H47 H . 0 . ? H48 H48 H . 0 . ? H49 H49 H . 0 . ? H50 H50 H . 0 . ? H51 H51 H . 0 . ? H52 H52 H . 0 . ? H53 H53 H . 0 . ? H54 H54 H . 0 . ? H55 H55 H . 0 . ? H56 H56 H . 0 . ? H57 H57 H . 0 . ? H58 H58 H . 0 . ? H59 H59 H . 0 . ? H60 H60 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H63 H63 H . 0 . ? H64 H64 H . 0 . ? H65 H65 H . 0 . ? H66 H66 H . 0 . ? H67 H67 H . 0 . ? H68 H68 H . 0 . ? H69 H69 H . 0 . ? H70 H70 H . 0 . ? H71 H71 H . 0 . ? H72 H72 H . 0 . ? H73 H73 H . 0 . ? H74 H74 H . 0 . ? H75 H75 H . 0 . ? H76 H76 H . 0 . ? H77 H77 H . 0 . ? H78 H78 H . 0 . ? H79 H79 H . 0 . ? H80 H80 H . 0 . ? H81 H81 H . 0 . ? H82 H82 H . 0 . ? H83 H83 H . 0 . ? H84 H84 H . 0 . ? H85 H85 H . 0 . ? H86 H86 H . 0 . ? H87 H87 H . 0 . ? H88 H88 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 C126 C127 ? ? SING C126 C125 ? ? SING C127 C128 ? ? DOUB C122 C121 ? ? SING C122 C123 ? ? SING C121 C120 ? ? DOUB C125 C124 ? ? SING C128 C123 ? ? DOUB C128 N28 ? ? DOUB C120 C119 ? ? DOUB C123 N27 ? ? DOUB C110 C109 ? ? SING C110 C111 ? ? SING C109 N25 ? ? SING N27 C119 ? ? SING N27 RU4 ? ? SING C124 N28 ? ? DOUB C111 C112 ? ? SING N28 RU4 ? ? SING N25 RU4 ? ? DOUB N25 C113 ? ? SING C112 C113 ? ? SING RU4 N24 ? ? SING RU4 N26 ? ? SING RU4 N23 ? ? SING C113 C118 ? ? DOUB C103 N24 ? ? SING C103 C104 ? ? SING N24 C107 ? ? DOUB N26 C118 ? ? SING N26 C114 ? ? SING C118 C117 ? ? DOUB C104 C105 ? ? DOUB N23 C97 ? ? SING N23 C101 ? ? DOUB C114 C115 ? ? SING C97 C98 ? ? DOUB C117 C116 ? ? DOUB C107 C101 ? ? SING C107 C106 ? ? SING C101 C100 ? ? SING C105 C106 ? ? SING C115 C116 ? ? DOUB C106 C108 ? ? DOUB C98 C99 ? ? SING C100 C99 ? ? DOUB C100 C102 ? ? SING C108 C102 ? ? SING C108 N18 ? ? SING C102 N16 ? ? DOUB N18 C76 ? ? DOUB N16 C70 ? ? SING C76 C70 ? ? SING C76 C74 ? ? SING C70 C68 ? ? DOUB C73 C74 ? ? SING C73 C72 ? ? SING C74 C75 ? ? DOUB C72 C71 ? ? DOUB C68 C67 ? ? SING C68 C69 ? ? SING C67 C66 ? ? SING C75 C69 ? ? DOUB C75 N17 ? ? DOUB C69 N15 ? ? SING C71 N17 ? ? SING N17 RU3 ? ? DOUB C83 C84 ? ? SING C83 C82 ? ? DOUB C66 C65 ? ? SING C84 C85 ? ? DOUB C82 N20 ? ? SING N15 C65 ? ? SING N15 RU3 ? ? DOUB C85 C86 ? ? SING N20 C86 ? ? SING N20 RU3 ? ? SING C86 C81 ? ? SING RU3 N21 ? ? SING RU3 N19 ? ? SING RU3 N22 ? ? DOUB C81 C80 ? ? SING C81 N19 ? ? DOUB C87 N21 ? ? SING C87 C88 ? ? SING C80 C79 ? ? SING N21 C91 ? ? DOUB N19 C77 ? ? DOUB C88 C89 ? ? DOUB C79 C78 ? ? DOUB N22 C92 ? ? SING N22 C96 ? ? SING C77 C78 ? ? SING C91 C96 ? ? DOUB C91 C90 ? ? SING C92 C93 ? ? DOUB C96 C95 ? ? SING C89 C90 ? ? DOUB C93 C94 ? ? SING C95 C94 ? ? SING C65 H45 ? ? SING C66 H46 ? ? SING C67 H47 ? ? SING C71 H48 ? ? SING C72 H49 ? ? SING C73 H50 ? ? SING C77 H51 ? ? SING C78 H52 ? ? SING C79 H53 ? ? SING C80 H54 ? ? SING C82 H55 ? ? SING C83 H56 ? ? SING C84 H57 ? ? SING C85 H58 ? ? SING C87 H59 ? ? SING C88 H60 ? ? SING C89 H61 ? ? SING C90 H62 ? ? SING C92 H63 ? ? SING C93 H64 ? ? SING C94 H65 ? ? SING C95 H66 ? ? SING C97 H67 ? ? SING C98 H68 ? ? SING C99 H69 ? ? SING C103 H70 ? ? SING C104 H71 ? ? SING C105 H72 ? ? SING C109 H73 ? ? SING C110 H74 ? ? SING C111 H75 ? ? SING C112 H76 ? ? SING C114 H77 ? ? SING C115 H78 ? ? SING C116 H79 ? ? SING C117 H80 ? ? SING C119 H81 ? ? SING C120 H82 ? ? SING C121 H83 ? ? SING C122 H84 ? ? SING C124 H85 ? ? SING C125 H86 ? ? SING C126 H87 ? ? SING C127 H88 ? ? 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 chemistry, 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 mM 'natural abundance' $entity_RUL 300 mM 'natural abundance' 'sodium chloride' 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_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . 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_