data_18050 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of a bis-naphthalene bound to a thymine-thymine DNA mismatch ; _BMRB_accession_number 18050 _BMRB_flat_file_name bmr18050.str _Entry_type original _Submission_date 2011-11-10 _Accession_date 2011-11-10 _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 Jourdan Muriel . . 2 Granzhan Anton . . 3 Guillot Regis . . 4 Dumy Pascal . . 5 Teulade-Fichou Marie-Paule . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 179 "31P chemical shifts" 9 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-15 update BMRB 'update entry citation' 2012-03-02 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Double threading through DNA: NMR structural study of a bis-naphthalene macrocycle bound to a thymine-thymine mismatch.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22362757 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jourdan Muriel . . 2 Granzhan Anton . . 3 Guillot Regis . . 4 Dumy Pascal . . 5 Teulade-Fichou Marie-Paule . . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_name_full 'Nucleic acids research' _Journal_volume 40 _Journal_issue 11 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5115 _Page_last 5128 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name DNA_1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label DNA_1 $DNA_1 DNA_2 $DNA_2 bis-naphthalene $LLJ 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_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common DNA_1 _Molecular_mass 3365.224 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 11 _Mol_residue_sequence CGTCGTAGTGC loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 DC 2 2 DG 3 3 DT 4 4 DC 5 5 DG 6 6 DT 7 7 DA 8 8 DG 9 9 DT 10 10 DG 11 11 DC stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_DNA_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common DNA_2 _Molecular_mass 3334.213 _Mol_thiol_state . _Details . _Residue_count 11 _Mol_residue_sequence GCACTTCGACG loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 12 DG 2 13 DC 3 14 DA 4 15 DC 5 16 DT 6 17 DT 7 18 DC 8 19 DG 9 20 DA 10 21 DC 11 22 DG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_LLJ _Saveframe_category ligand _Mol_type non-polymer _Name_common "LLJ (6,22-dioxa-3,9,19,25-tetraazoniapentacyclo[25.5.3.3~11,17~.0~14,37~.0~30,34~]octatriaconta-1(33),11(38),12,14(37),15,17(36),27,29,31,34-decaene)" _BMRB_code . _PDB_code LLJ _Molecular_mass 516.717 _Mol_charge 4 _Mol_paramagnetic . _Mol_aromatic yes _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Mar 2 14:29:19 2012 ; 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 . 1 . ? O1 O1 O . 0 . ? C2 C2 C . 0 . ? N2 N2 N . 1 . ? O2 O2 O . 0 . ? C3 C3 C . 0 . ? N3 N3 N . 1 . ? C4 C4 C . 0 . ? N4 N4 N . 1 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 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 . ? H1 H1 H . 0 . ? H3N2 H3N2 H . 0 . ? H4N2 H4N2 H . 0 . ? H3 H3 H . 0 . ? H6 H6 H . 0 . ? HN1 HN1 H . 0 . ? H17 H17 H . 0 . ? HN1A HN1A H . 0 . ? H18 H18 H . 0 . ? H10 H10 H . 0 . ? H111 H111 H . 0 . ? H211 H211 H . 0 . ? H12 H12 H . 0 . ? H14 H14 H . 0 . ? H15 H15 H . 0 . ? H18A H18A H . 0 . ? H19 H19 H . 0 . ? H21 H21 H . 0 . ? H122 H122 H . 0 . ? H222 H222 H . 0 . ? H123 H123 H . 0 . ? H223 H223 H . 0 . ? H124 H124 H . 0 . ? H224 H224 H . 0 . ? H125 H125 H . 0 . ? H225 H225 H . 0 . ? H126 H126 H . 0 . ? H226 H226 H . 0 . ? H127 H127 H . 0 . ? H227 H227 H . 0 . ? H128 H128 H . 0 . ? H228 H228 H . 0 . ? HN3 HN3 H . 0 . ? H129 H129 H . 0 . ? H229 H229 H . 0 . ? HN3A HN3A H . 0 . ? H130 H130 H . 0 . ? H230 H230 H . 0 . ? H131 H131 H . 0 . ? H231 H231 H . 0 . ? H132 H132 H . 0 . ? H232 H232 H . 0 . ? HN4 HN4 H . 0 . ? HN4A HN4A 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 C3 ? ? SING C1 H1 ? ? SING N1 C11 ? ? SING N1 C22 ? ? SING N1 HN1 ? ? SING N1 HN1A ? ? SING O1 C23 ? ? SING O1 C24 ? ? SING C2 C6 ? ? SING C2 C26 ? ? SING N2 C25 ? ? SING N2 C26 ? ? SING N2 H3N2 ? ? SING N2 H4N2 ? ? SING O2 C29 ? ? SING O2 C30 ? ? DOUB C3 C4 ? ? SING C3 H3 ? ? SING N3 C27 ? ? SING N3 C28 ? ? SING N3 HN3 ? ? SING N3 HN3A ? ? SING C4 C5 ? ? SING C4 C7 ? ? SING N4 C31 ? ? SING N4 C32 ? ? SING N4 HN4 ? ? SING N4 HN4A ? ? DOUB C5 C6 ? ? SING C5 C10 ? ? SING C6 H6 ? ? DOUB C7 C8 ? ? SING C7 H17 ? ? SING C8 C9 ? ? SING C8 H18 ? ? DOUB C9 C10 ? ? SING C9 C32 ? ? SING C10 H10 ? ? SING C11 C20 ? ? SING C11 H111 ? ? SING C11 H211 ? ? DOUB C12 C13 ? ? SING C12 C17 ? ? SING C12 H12 ? ? SING C13 C14 ? ? SING C13 C27 ? ? DOUB C14 C15 ? ? SING C14 H14 ? ? SING C15 C16 ? ? SING C15 H15 ? ? DOUB C16 C17 ? ? SING C16 C18 ? ? SING C17 C21 ? ? DOUB C18 C19 ? ? SING C18 H18A ? ? SING C19 C20 ? ? SING C19 H19 ? ? DOUB C20 C21 ? ? SING C21 H21 ? ? SING C22 C23 ? ? SING C22 H122 ? ? SING C22 H222 ? ? SING C23 H123 ? ? SING C23 H223 ? ? SING C24 C25 ? ? SING C24 H124 ? ? SING C24 H224 ? ? SING C25 H125 ? ? SING C25 H225 ? ? SING C26 H126 ? ? SING C26 H226 ? ? SING C27 H127 ? ? SING C27 H227 ? ? SING C28 C29 ? ? SING C28 H128 ? ? SING C28 H228 ? ? SING C29 H129 ? ? SING C29 H229 ? ? SING C30 C31 ? ? SING C30 H130 ? ? SING C30 H230 ? ? SING C31 H131 ? ? SING C31 H231 ? ? SING C32 H132 ? ? SING C32 H232 ? ? 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_1 . . . . . . $DNA_2 . . . . . . 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_1 'chemical synthesis' . . . . . $DNA_2 '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_1 1.5 mM 'natural abundance' $DNA_2 1.5 mM 'natural abundance' 2_7-bisnaphthalene 1.5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 * 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Saveframe_category software _Name AMBER _Version 10.1 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityPlus _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _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 temperature 283 . K pH 6 . pH pressure 1 . atm 'ionic strength' 0.06 . M 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 4.96 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 TOCSY' '2D DQF-COSY' '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_1 _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 DC H1' H 5.77 . 1 2 1 1 DC H2' H 2.12 . 2 3 1 1 DC H2'' H 2.48 . 2 4 1 1 DC H3' H 4.75 . 1 5 1 1 DC H4' H 4.08 . 1 6 1 1 DC H5 H 5.94 . 1 7 1 1 DC H6 H 7.70 . 1 8 1 1 DC H41 H 7.12 . 2 9 1 1 DC H42 H 8.14 . 2 10 2 2 DG H1 H 12.90 . 1 11 2 2 DG H1' H 6.03 . 1 12 2 2 DG H2' H 2.83 . 2 13 2 2 DG H2'' H 2.72 . 2 14 2 2 DG H3' H 4.87 . 1 15 2 2 DG H4' H 4.39 . 1 16 2 2 DG H8 H 8.02 . 1 17 2 2 DG P P -4.67 . 1 18 3 3 DT H1' H 6.03 . 1 19 3 3 DT H2' H 2.47 . 2 20 3 3 DT H2'' H 2.12 . 2 21 3 3 DT H3 H 13.72 . 1 22 3 3 DT H3' H 4.88 . 1 23 3 3 DT H4' H 4.25 . 1 24 3 3 DT H6 H 7.27 . 1 25 3 3 DT H71 H 1.40 . 1 26 3 3 DT H72 H 1.40 . 1 27 3 3 DT H73 H 1.40 . 1 28 3 3 DT P P -4.63 . 1 29 4 4 DC H1' H 5.62 . 1 30 4 4 DC H2' H 2.04 . 2 31 4 4 DC H2'' H 2.13 . 2 32 4 4 DC H3' H 4.73 . 1 33 4 4 DC H4' H 4.15 . 1 34 4 4 DC H5 H 5.50 . 1 35 4 4 DC H6 H 7.26 . 1 36 4 4 DC H41 H 6.90 . 2 37 4 4 DC H42 H 8.50 . 2 38 4 4 DC P P -4.88 . 1 39 5 5 DG H1 H 11.63 . 1 40 5 5 DG H1' H 6.07 . 1 41 5 5 DG H2' H 2.57 . 2 42 5 5 DG H2'' H 2.86 . 2 43 5 5 DG H3' H 5.10 . 1 44 5 5 DG H8 H 7.91 . 1 45 6 6 DT H1' H 5.50 . 1 46 6 6 DT H2' H 1.50 . 2 47 6 6 DT H2'' H 2.12 . 2 48 6 6 DT H3' H 4.75 . 1 49 6 6 DT H4' H 4.17 . 1 50 6 6 DT H6 H 7.16 . 1 51 6 6 DT H71 H 1.40 . 1 52 6 6 DT H72 H 1.40 . 1 53 6 6 DT H73 H 1.40 . 1 54 7 7 DA H1' H 6.04 . 1 55 7 7 DA H2' H 2.89 . 2 56 7 7 DA H2'' H 2.89 . 2 57 7 7 DA H3' H 4.88 . 1 58 7 7 DA H4' H 4.31 . 1 59 7 7 DA H8 H 7.88 . 1 60 7 7 DA P P -4.23 . 1 61 8 8 DG H1 H 12.44 . 1 62 8 8 DG H1' H 5.95 . 1 63 8 8 DG H2' H 2.57 . 2 64 8 8 DG H2'' H 2.75 . 2 65 8 8 DG H3' H 4.47 . 1 66 8 8 DG H4' H 4.23 . 1 67 8 8 DG H8 H 7.80 . 1 68 8 8 DG P P -4.91 . 1 69 9 9 DT H1' H 5.90 . 1 70 9 9 DT H2' H 2.12 . 2 71 9 9 DT H2'' H 2.50 . 2 72 9 9 DT H3 H 13.72 . 1 73 9 9 DT H3' H 4.91 . 1 74 9 9 DT H4' H 4.25 . 1 75 9 9 DT H6 H 7.25 . 1 76 9 9 DT H71 H 1.34 . 1 77 9 9 DT H72 H 1.34 . 1 78 9 9 DT H73 H 1.34 . 1 79 10 10 DG H1 H 12.89 . 1 80 10 10 DG H1' H 5.96 . 1 81 10 10 DG H2' H 2.75 . 2 82 10 10 DG H2'' H 2.65 . 2 83 10 10 DG H3' H 5.01 . 1 84 10 10 DG H4' H 4.38 . 1 85 10 10 DG H8 H 7.92 . 1 86 10 10 DG P P -4.82 . 1 87 11 11 DC H1' H 6.21 . 1 88 11 11 DC H2' H 2.18 . 2 89 11 11 DC H2'' H 2.18 . 2 90 11 11 DC H3' H 4.51 . 1 91 11 11 DC H4' H 4.14 . 1 92 11 11 DC H5 H 5.48 . 1 93 11 11 DC H6 H 7.48 . 1 94 11 11 DC H41 H 6.77 . 2 95 11 11 DC H42 H 8.26 . 2 96 11 11 DC P P -4.58 . 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D DQF-COSY' '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_2 _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 12 1 DG H1 H 13.10 . 1 2 12 1 DG H1' H 5.99 . 1 3 12 1 DG H2' H 2.66 . 2 4 12 1 DG H2'' H 2.80 . 2 5 12 1 DG H3' H 4.85 . 1 6 12 1 DG H4' H 4.24 . 1 7 12 1 DG H8 H 7.97 . 1 8 13 2 DC H1' H 5.69 . 1 9 13 2 DC H2' H 2.19 . 2 10 13 2 DC H2'' H 2.47 . 2 11 13 2 DC H3' H 4.90 . 1 12 13 2 DC H4' H 4.23 . 1 13 13 2 DC H5 H 5.43 . 1 14 13 2 DC H6 H 7.48 . 1 15 13 2 DC H41 H 6.59 . 2 16 13 2 DC H42 H 8.48 . 2 17 14 3 DA H1' H 6.22 . 1 18 14 3 DA H2 H 7.77 . 1 19 14 3 DA H2' H 2.71 . 2 20 14 3 DA H2'' H 2.85 . 2 21 14 3 DA H3' H 5.08 . 1 22 14 3 DA H4' H 4.44 . 1 23 14 3 DA H8 H 8.25 . 1 24 15 4 DC H1' H 5.78 . 1 25 15 4 DC H2' H 2.32 . 2 26 15 4 DC H2'' H 1.72 . 2 27 15 4 DC H3' H 4.70 . 1 28 15 4 DC H4' H 4.28 . 1 29 15 4 DC H5 H 5.07 . 1 30 15 4 DC H6 H 7.15 . 1 31 15 4 DC H41 H 6.65 . 2 32 15 4 DC H42 H 8.02 . 2 33 16 5 DT H1' H 6.10 . 1 34 16 5 DT H2' H 2.20 . 2 35 16 5 DT H2'' H 2.40 . 2 36 16 5 DT H3 H 12.82 . 1 37 16 5 DT H3' H 4.75 . 1 38 16 5 DT H4' H 4.24 . 1 39 16 5 DT H6 H 7.11 . 1 40 16 5 DT H71 H 1.11 . 1 41 16 5 DT H72 H 1.11 . 1 42 16 5 DT H73 H 1.11 . 1 43 17 6 DT H1' H 5.97 . 1 44 17 6 DT H2' H 2.42 . 2 45 17 6 DT H2'' H 2.55 . 2 46 17 6 DT H3' H 5.04 . 1 47 17 6 DT H4' H 4.12 . 1 48 17 6 DT H6 H 7.89 . 1 49 17 6 DT H71 H 2.04 . 1 50 17 6 DT H72 H 2.04 . 1 51 17 6 DT H73 H 2.04 . 1 52 18 7 DC H1' H 5.42 . 1 53 18 7 DC H2' H 2.19 . 2 54 18 7 DC H2'' H 2.37 . 2 55 18 7 DC H3' H 4.76 . 1 56 18 7 DC H4' H 4.22 . 1 57 18 7 DC H5 H 5.92 . 1 58 18 7 DC H6 H 7.65 . 1 59 18 7 DC H41 H 6.95 . 2 60 18 7 DC H42 H 7.84 . 2 61 19 8 DG H1 H 12.71 . 1 62 19 8 DG H1' H 5.54 . 1 63 19 8 DG H2' H 2.73 . 2 64 19 8 DG H2'' H 2.78 . 2 65 19 8 DG H3' H 5.03 . 1 66 19 8 DG H4' H 4.37 . 1 67 19 8 DG H8 H 7.92 . 1 68 20 9 DA H1' H 6.25 . 1 69 20 9 DA H2 H 7.88 . 1 70 20 9 DA H2' H 2.70 . 2 71 20 9 DA H2'' H 2.91 . 2 72 20 9 DA H3' H 5.06 . 1 73 20 9 DA H4' H 4.49 . 1 74 20 9 DA H8 H 8.23 . 1 75 20 9 DA P P -4.76 . 1 76 21 10 DC H1' H 5.63 . 1 77 21 10 DC H2' H 1.87 . 2 78 21 10 DC H2'' H 2.30 . 2 79 21 10 DC H3' H 4.83 . 1 80 21 10 DC H4' H 4.26 . 1 81 21 10 DC H5 H 5.30 . 1 82 21 10 DC H6 H 7.26 . 1 83 21 10 DC H41 H 6.75 . 2 84 21 10 DC H42 H 8.37 . 2 85 22 11 DG H1 H 12.90 . 1 86 22 11 DG H1' H 6.16 . 1 87 22 11 DG H2' H 2.62 . 2 88 22 11 DG H2'' H 2.36 . 2 89 22 11 DG H3' H 4.67 . 1 90 22 11 DG H4' H 4.19 . 1 91 22 11 DG H8 H 7.92 . 1 92 22 11 DG P P -4.56 . 1 stop_ save_