data_27958 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Spin-labeled DNA duplex ; _BMRB_accession_number 27958 _BMRB_flat_file_name bmr27958.str _Entry_type original _Submission_date 2019-06-24 _Accession_date 2019-06-24 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'DNA duplex with spin labeled nucleotide' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lane Andrew N. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 11 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 618 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-03-31 update BMRB 'update entry citation' 2020-02-26 original author 'original release' stop_ _Original_release_date 2019-06-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; 2'-Alkynyl spin-labelling is a minimally perturbing tool for DNA structural analysis ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32052020 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hardwick Jack S. . 2 Haugland Marius M. . 3 El-Sagheer Afaf H. . 4 Ptchelkine Denis . . 5 Beierlein Frank R. . 6 Lane Andrew N. . 7 Brown Tom . . 8 Lovett Janet E. . 9 Anderson Edward A. . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_volume 48 _Journal_issue 6 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2830 _Page_last 2840 _Year 2020 _Details . loop_ _Keyword 'NMR, spin labeled DNA' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'spin labled DNA duplex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'DNA strand A' $DNA_strand_A 'DNA strand B' $DNA_strand_B stop_ _System_molecular_weight 8527 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details ; DNA duplex. The modified nucleotide is described in: Haugland et al. (2016) J. Am. Chem. Soc. 138, 9069-9072. ; save_ ######################## # Monomeric polymers # ######################## save_DNA_strand_A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common DNA_strand_A _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'Genetic material' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 14 _Mol_residue_sequence ; CTXACGCGTCATTG ; loop_ _Residue_seq_code _Residue_label 1 DC 2 DT 3 DX 4 DA 5 DC 6 DG 7 DC 8 DG 9 DT 10 DC 11 DA 12 DT 13 DT 14 DG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_DNA_strand_B _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common DNA_strand_B _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'Genetic material' stop_ _Details . _Residue_count 14 _Mol_residue_sequence ; CAATGACGCGTAAG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 15 DC 2 16 DA 3 17 DA 4 18 DT 5 19 DG 6 20 DA 7 21 DC 8 22 DG 9 23 DC 10 24 DG 11 25 DT 12 26 DA 13 27 DA 14 28 DG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_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_A . . . . . . $DNA_strand_B . . . . . . 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_A 'chemical synthesis' . . . . . $DNA_strand_B '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_A 0.75 mM 0.5 1 'natural abundance' $DNA_strand_B 0.75 mM 0.5 1 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Agilent . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model DD2 _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_Presat_1 _Saveframe_category NMR_applied_experiment _Experiment_name Presat _Sample_label $sample_1 save_ save_2D_2Q_COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 2Q COSY' _Sample_label $sample_1 save_ save_2D_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ save_2D_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ save_1D_water_suppression_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1D water suppression' _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' 0.1 . M pH 7 . pH pressure 1 . atm temperature 30 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details DSS 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label Presat '2D 2Q COSY' '2D NOESY' '1D water suppression' 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 strand A' _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 5.98 0.02 1 2 1 1 DC H2' H 2.15 0.02 1 3 1 1 DC H2'' H 2.52 0.02 1 4 1 1 DC H3' H 4.66 0.02 1 5 1 1 DC H4' H 4.1 0.02 1 6 1 1 DC H5 H 5.82 0.02 1 7 1 1 DC H6 H 7.7 0.02 1 8 2 2 DT H1' H 6.03 0.02 1 9 2 2 DT H2' H 2.44 0.02 1 10 2 2 DT H2'' H 2.52 0.02 1 11 2 2 DT H3' H 4.94 0.02 1 12 2 2 DT H4' H 4.27 0.02 1 13 2 2 DT H6 H 7.56 0.02 1 14 2 2 DT H71 H 1.76 0.02 1 15 2 2 DT H72 H 1.76 0.02 1 16 2 2 DT H73 H 1.76 0.02 1 17 3 3 DX H1' H 6.24 0.02 1 18 3 3 DX H2 H 5.83 0.02 1 19 3 3 DX H2' H 3.82 0.02 1 20 3 3 DX H3' H 4.86 0.02 1 21 3 3 DX H4' H 4.65 0.02 1 22 3 3 DX H8 H 7.93 0.02 1 23 4 4 DA H1' H 6.2 0.02 1 24 4 4 DA H2 H 7.31 0.02 1 25 4 4 DA H2' H 2.57 0.02 1 26 4 4 DA H2'' H 2.82 0.02 1 27 4 4 DA H3' H 4.86 0.02 1 28 4 4 DA H4' H 4.47 0.02 1 29 4 4 DA H8 H 8.26 0.02 1 30 5 5 DC H1' H 5.56 0.02 1 31 5 5 DC H2' H 2 0.02 1 32 5 5 DC H2'' H 2.32 0.02 1 33 5 5 DC H3' H 4.8 0.02 1 34 5 5 DC H4' H 4.1 0.02 1 35 5 5 DC H5 H 5.25 0.02 1 36 5 5 DC H6 H 7.29 0.02 1 37 6 6 DG H1' H 5.86 0.02 1 38 6 6 DG H2' H 2.58 0.02 1 39 6 6 DG H2'' H 2.7 0.02 1 40 6 6 DG H3' H 4.94 0.02 1 41 6 6 DG H4' H 4.33 0.02 1 42 6 6 DG H8 H 7.82 0.02 1 43 7 7 DC H1' H 5.67 0.02 1 44 7 7 DC H2' H 2 0.02 1 45 7 7 DC H2'' H 2.36 0.02 1 46 7 7 DC H3' H 4.81 0.02 1 47 7 7 DC H4' H 4.11 0.02 1 48 7 7 DC H5 H 5.3 0.02 1 49 7 7 DC H6 H 7.26 0.02 1 50 8 8 DG H1' H 5.96 0.02 1 51 8 8 DG H2' H 2.59 0.02 1 52 8 8 DG H2'' H 2.77 0.02 1 53 8 8 DG H3' H 4.94 0.02 1 54 8 8 DG H8 H 7.86 0.02 1 55 9 9 DT H1' H 5.96 0.02 1 56 9 9 DT H2' H 2.07 0.02 1 57 9 9 DT H2'' H 2.47 0.02 1 58 9 9 DT H3' H 4.83 0.02 1 59 9 9 DT H6 H 7.19 0.02 1 60 9 9 DT H71 H 1.39 0.02 1 61 9 9 DT H72 H 1.39 0.02 1 62 9 9 DT H73 H 1.39 0.02 1 63 10 10 DC H1' H 5.54 0.02 1 64 10 10 DC H2' H 2.14 0.02 1 65 10 10 DC H2'' H 2.45 0.02 1 66 10 10 DC H3' H 4.85 0.02 1 67 10 10 DC H4' H 4.1 0.02 1 68 10 10 DC H5 H 5.66 0.02 1 69 10 10 DC H6 H 7.55 0.02 1 70 11 11 DA H1' H 6.25 0.02 1 71 11 11 DA H2 H 7.57 0.02 1 72 11 11 DA H2' H 2.71 0.02 1 73 11 11 DA H2'' H 2.94 0.02 1 74 11 11 DA H3' H 5.02 0.02 1 75 11 11 DA H4' H 4.42 0.02 1 76 11 11 DA H8 H 8.32 0.02 1 77 12 12 DT H1' H 5.94 0.02 1 78 12 12 DT H2' H 2 0.02 1 79 12 12 DT H2'' H 2.49 0.02 1 80 12 12 DT H3' H 4.83 0.02 1 81 12 12 DT H6 H 7.21 0.02 1 82 12 12 DT H71 H 1.44 0.02 1 83 12 12 DT H72 H 1.44 0.02 1 84 12 12 DT H73 H 1.44 0.02 1 85 13 13 DT H1' H 5.89 0.02 1 86 13 13 DT H2' H 2.01 0.02 1 87 13 13 DT H2'' H 2.37 0.02 1 88 13 13 DT H3' H 4.86 0.02 1 89 13 13 DT H6 H 7.3 0.02 1 90 13 13 DT H71 H 1.68 0.02 1 91 13 13 DT H72 H 1.68 0.02 1 92 13 13 DT H73 H 1.68 0.02 1 93 14 14 DG H1' H 6.15 0.02 1 94 14 14 DG H2' H 2.59 0.02 1 95 14 14 DG H2'' H 2.4 0.02 1 96 14 14 DG H3' H 4.68 0.02 1 97 14 14 DG H4' H 4.44 0.02 1 98 14 14 DG H8 H 7.91 0.02 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label Presat '2D 2Q COSY' '2D NOESY' '1D water suppression' 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 strand B' _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 15 1 DC H1' H 5.64 0.02 1 2 15 1 DC H2' H 1.83 0.02 1 3 15 1 DC H2'' H 2.36 0.02 1 4 15 1 DC H3' H 4.69 0.02 1 5 15 1 DC H4' H 4.04 0.02 1 6 15 1 DC H5 H 5.94 0.02 1 7 15 1 DC H6 H 7.65 0.02 1 8 16 2 DA H1' H 5.92 0.02 1 9 16 2 DA H2 H 7.38 0.02 1 10 16 2 DA H2' H 2.82 0.02 1 11 16 2 DA H2'' H 2.93 0.02 1 12 16 2 DA H3' H 5.03 0.02 1 13 16 2 DA H4' H 4.47 0.02 1 14 16 2 DA H8 H 8.33 0.02 1 15 17 3 DA H1' H 6.19 0.02 1 16 17 3 DA H2 H 7.7 0.02 1 17 17 3 DA H2' H 2.59 0.02 1 18 17 3 DA H2'' H 2.89 0.02 1 19 17 3 DA H3' H 5.02 0.02 1 20 17 3 DA H4' H 4.47 0.02 1 21 17 3 DA H8 H 8.2 0.02 1 22 18 4 DT H1' H 5.65 0.02 1 23 18 4 DT H2' H 1.83 0.02 1 24 18 4 DT H2'' H 2.29 0.02 1 25 18 4 DT H3' H 4.82 0.02 1 26 18 4 DT H4' H 4.11 0.02 1 27 18 4 DT H6 H 6.99 0.02 1 28 18 4 DT H71 H 1.34 0.02 1 29 18 4 DT H72 H 1.34 0.02 1 30 18 4 DT H73 H 1.34 0.02 1 31 19 5 DG H1' H 5.48 0.02 1 32 19 5 DG H2' H 2.61 0.02 1 33 19 5 DG H2'' H 2.72 0.02 1 34 19 5 DG H3' H 4.97 0.02 1 35 19 5 DG H4' H 4.43 0.02 1 36 19 5 DG H8 H 7.8 0.02 1 37 20 6 DA H1' H 6.16 0.02 1 38 20 6 DA H2 H 7.73 0.02 1 39 20 6 DA H2' H 2.61 0.02 1 40 20 6 DA H2'' H 2.84 0.02 1 41 20 6 DA H3' H 5.02 0.02 1 42 20 6 DA H4' H 4.44 0.02 1 43 20 6 DA H8 H 8.13 0.02 1 44 21 7 DC H1' H 5.54 0.02 1 45 21 7 DC H2' H 1.89 0.02 1 46 21 7 DC H2'' H 2.28 0.02 1 47 21 7 DC H3' H 4.79 0.02 1 48 21 7 DC H4' H 4.1 0.02 1 49 21 7 DC H5 H 5.16 0.02 1 50 21 7 DC H6 H 7.15 0.02 1 51 22 8 DG H1' H 5.85 0.02 1 52 22 8 DG H2' H 2.6 0.02 1 53 22 8 DG H2'' H 2.71 0.02 1 54 22 8 DG H3' H 4.94 0.02 1 55 22 8 DG H8 H 7.81 0.02 1 56 23 9 DC H1' H 5.68 0.02 1 57 23 9 DC H3' H 4.82 0.02 1 58 23 9 DC H4' H 4.11 0.02 1 59 23 9 DC H5 H 5.31 0.02 1 60 23 9 DC H2' H 1.99 0.02 1 61 23 9 DC H2'' H 2.36 0.02 1 62 23 9 DC H6 H 7.25 0.02 1 63 24 10 DG H1' H 5.95 0.02 1 64 24 10 DG H2' H 2.58 0.02 1 65 24 10 DG H2'' H 2.69 0.02 1 66 24 10 DG H3' H 4.94 0.02 1 67 24 10 DG H8 H 7.87 0.02 1 68 25 11 DT H1' H 5.81 0.02 1 69 25 11 DT H2' H 1.72 0.02 1 70 25 11 DT H2'' H 2.12 0.02 1 71 25 11 DT H6 H 7.11 0.02 1 72 25 11 DT H71 H 1.54 0.02 1 73 25 11 DT H72 H 1.54 0.02 1 74 25 11 DT H73 H 1.54 0.02 1 75 26 12 DA H1' H 5.87 0.02 1 76 26 12 DA H2' H 2.55 0.02 1 77 26 12 DA H2'' H 2.62 0.02 1 78 26 12 DA H3' H 4.91 0.02 1 79 26 12 DA H4' H 4.33 0.02 1 80 26 12 DA H8 H 8.07 0.02 1 81 27 13 DA H1' H 5.97 0.02 1 82 27 13 DA H2' H 2.52 0.02 1 83 27 13 DA H2'' H 2.65 0.02 1 84 27 13 DA H3' H 4.92 0.02 1 85 27 13 DA H4' H 4.4 0.02 1 86 27 13 DA H8 H 8.02 0.02 1 87 28 14 DG H1' H 5.96 0.02 1 88 28 14 DG H2' H 2.51 0.02 1 89 28 14 DG H2'' H 2.33 0.02 1 90 28 14 DG H3' H 4.64 0.02 1 91 28 14 DG H8 H 7.74 0.02 1 stop_ save_ save_assigned_chem_shift_list_2_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label Presat '2D 2Q COSY' '2D NOESY' '1D water suppression' 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 strand A' _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 5.96 0.02 1 2 1 1 DC H2' H 2.11 0.02 1 3 1 1 DC H2'' H 2.48 0.02 1 4 1 1 DC H3' H 4.64 0.02 1 5 1 1 DC H5 H 5.83 0.02 1 6 1 1 DC H6 H 7.7 0.02 1 7 2 2 DT H1' H 5.95 0.02 1 8 2 2 DT H2' H 2.14 0.02 1 9 2 2 DT H2'' H 2.52 0.02 1 10 2 2 DT H3' H 4.93 0.02 1 11 2 2 DT H4' H 4.36 0.02 1 12 2 2 DT H6 H 7.5 0.02 1 13 2 2 DT H71 H 1.73 0.02 1 14 2 2 DT H72 H 1.73 0.02 1 15 2 2 DT H73 H 1.73 0.02 1 16 3 3 DX H1' H 6.33 0.02 1 17 3 3 DX H2 H 5.83 0.02 1 18 3 3 DX H2' H 3.92 0.02 1 19 3 3 DX H3' H 4.87 0.02 1 20 3 3 DX H8 H 7.94 0.02 1 21 4 4 DA H1' H 6.2 0.02 1 22 4 4 DA H2 H 7.31 0.02 1 23 4 4 DA H2' H 2.57 0.02 1 24 4 4 DA H2'' H 2.83 0.02 1 25 4 4 DA H3' H 4.87 0.02 1 26 4 4 DA H4' H 4.47 0.02 1 27 4 4 DA H8 H 8.26 0.02 1 28 5 5 DC H1' H 5.6 0.02 1 29 5 5 DC H2' H 2 0.02 1 30 5 5 DC H2'' H 2.32 0.02 1 31 5 5 DC H3' H 4.81 0.02 1 32 5 5 DC H5 H 5.27 0.02 1 33 5 5 DC H6 H 7.29 0.02 1 34 6 6 DG H1' H 5.86 0.02 1 35 6 6 DG H2' H 2.57 0.02 1 36 6 6 DG H2'' H 2.68 0.02 1 37 6 6 DG H3' H 4.94 0.02 1 38 6 6 DG H4' H 4.34 0.02 1 39 6 6 DG H8 H 7.82 0.02 1 40 7 7 DC H1' H 5.65 0.02 1 41 7 7 DC H2' H 1.99 0.02 1 42 7 7 DC H2'' H 2.36 0.02 1 43 7 7 DC H3' H 4.81 0.02 1 44 7 7 DC H4' H 4.11 0.02 1 45 7 7 DC H5 H 5.3 0.02 1 46 7 7 DC H6 H 7.25 0.02 1 47 8 8 DG H1' H 5.95 0.02 1 48 8 8 DG H2' H 2.61 0.02 1 49 8 8 DG H2'' H 2.78 0.02 1 50 8 8 DG H3' H 4.93 0.02 1 51 8 8 DG H4' H 4.36 0.02 1 52 8 8 DG H8 H 7.85 0.02 1 53 9 9 DT H1' H 5.97 0.02 1 54 9 9 DT H2' H 2.08 0.02 1 55 9 9 DT H2'' H 2.47 0.02 1 56 9 9 DT H3' H 4.84 0.02 1 57 9 9 DT H6 H 7.19 0.02 1 58 9 9 DT H71 H 1.39 0.02 1 59 9 9 DT H72 H 1.39 0.02 1 60 9 9 DT H73 H 1.39 0.02 1 61 10 10 DC H1' H 5.53 0.02 1 62 10 10 DC H2' H 2.13 0.02 1 63 10 10 DC H2'' H 2.42 0.02 1 64 10 10 DC H3' H 4.89 0.02 1 65 10 10 DC H5 H 5.65 0.02 1 66 10 10 DC H6 H 7.54 0.02 1 67 11 11 DA H1' H 6.24 0.02 1 68 11 11 DA H2 H 7.57 0.02 1 69 11 11 DA H2' H 2.72 0.02 1 70 11 11 DA H2'' H 2.93 0.02 1 71 11 11 DA H3' H 5.02 0.02 1 72 11 11 DA H4' H 4.43 0.02 1 73 11 11 DA H8 H 8.32 0.02 1 74 12 12 DT H1' H 5.93 0.02 1 75 12 12 DT H2' H 1.98 0.02 1 76 12 12 DT H2'' H 2.47 0.02 1 77 12 12 DT H3' H 4.84 0.02 1 78 12 12 DT H6 H 7.21 0.02 1 79 12 12 DT H71 H 1.42 0.02 1 80 12 12 DT H72 H 1.42 0.02 1 81 12 12 DT H73 H 1.42 0.02 1 82 13 13 DT H1' H 5.89 0.02 1 83 13 13 DT H2' H 2 0.02 1 84 13 13 DT H2'' H 2.38 0.02 1 85 13 13 DT H3' H 4.87 0.02 1 86 13 13 DT H6 H 7.3 0.02 1 87 13 13 DT H71 H 1.67 0.02 1 88 13 13 DT H72 H 1.67 0.02 1 89 13 13 DT H73 H 1.67 0.02 1 90 14 14 DG H1' H 6.14 0.02 1 91 14 14 DG H2' H 2.6 0.02 1 92 14 14 DG H2'' H 2.36 0.02 1 93 14 14 DG H3' H 4.69 0.02 1 94 14 14 DG H8 H 7.9 0.02 1 stop_ save_ save_assigned_chem_shift_list_2_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label Presat '2D 2Q COSY' '2D NOESY' '1D water suppression' 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 strand B' _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 15 1 DC H1' H 5.64 0.02 1 2 15 1 DC H2' H 1.82 0.02 1 3 15 1 DC H2'' H 2.34 0.02 1 4 15 1 DC H3' H 4.69 0.02 1 5 15 1 DC H5 H 5.94 0.02 1 6 15 1 DC H6 H 7.65 0.02 1 7 16 2 DA H1' H 5.91 0.02 1 8 16 2 DA H2 H 7.38 0.02 1 9 16 2 DA H2' H 2.81 0.02 1 10 16 2 DA H2'' H 2.93 0.02 1 11 16 2 DA H3' H 5.03 0.02 1 12 16 2 DA H4' H 4.38 0.02 1 13 16 2 DA H8 H 8.32 0.02 1 14 17 3 DA H1' H 6.19 0.02 1 15 17 3 DA H2 H 7.7 0.02 1 16 17 3 DA H2' H 2.58 0.02 1 17 17 3 DA H2'' H 2.88 0.02 1 18 17 3 DA H3' H 5.02 0.02 1 19 17 3 DA H4' H 4.47 0.02 1 20 17 3 DA H8 H 8.2 0.02 1 21 18 4 DT H1' H 5.65 0.02 1 22 18 4 DT H2' H 1.84 0.02 1 23 18 4 DT H2'' H 2.27 0.02 1 24 18 4 DT H3' H 4.82 0.02 1 25 18 4 DT H4' H 4.11 0.02 1 26 18 4 DT H6 H 6.98 0.02 1 27 18 4 DT H71 H 1.35 0.02 1 28 18 4 DT H72 H 1.35 0.02 1 29 18 4 DT H73 H 1.35 0.02 1 30 19 5 DG H1' H 5.48 0.02 1 31 19 5 DG H2' H 2.61 0.02 1 32 19 5 DG H2'' H 2.73 0.02 1 33 19 5 DG H3' H 4.98 0.02 1 34 19 5 DG H8 H 7.8 0.02 1 35 20 6 DA H1' H 6.16 0.02 1 36 20 6 DA H2 H 7.73 0.02 1 37 20 6 DA H2' H 2.6 0.02 1 38 20 6 DA H2'' H 2.84 0.02 1 39 20 6 DA H3' H 5.02 0.02 1 40 20 6 DA H4' H 4.44 0.02 1 41 20 6 DA H8 H 8.13 0.02 1 42 21 7 DC H1' H 5.53 0.02 1 43 21 7 DC H2' H 1.89 0.02 1 44 21 7 DC H2'' H 2.29 0.02 1 45 21 7 DC H3' H 4.8 0.02 1 46 21 7 DC H4' H 4.11 0.02 1 47 21 7 DC H5 H 5.14 0.02 1 48 21 7 DC H6 H 7.14 0.02 1 49 22 8 DG H1' H 5.85 0.02 1 50 22 8 DG H2' H 2.59 0.02 1 51 22 8 DG H2'' H 2.69 0.02 1 52 22 8 DG H3' H 4.92 0.02 1 53 22 8 DG H4' H 4.33 0.02 1 54 22 8 DG H8 H 7.81 0.02 1 55 23 9 DC H1' H 5.69 0.02 1 56 23 9 DC H2' H 1.98 0.02 1 57 23 9 DC H2'' H 2.36 0.02 1 58 23 9 DC H3' H 4.81 0.02 1 59 23 9 DC H5 H 5.28 0.02 1 60 23 9 DC H6 H 7.25 0.02 1 61 24 10 DG H1' H 5.94 0.02 1 62 24 10 DG H2' H 2.57 0.02 1 63 24 10 DG H2'' H 2.69 0.02 1 64 24 10 DG H3' H 4.93 0.02 1 65 24 10 DG H4' H 4.36 0.02 1 66 24 10 DG H8 H 7.87 0.02 1 67 25 11 DT H1' H 5.82 0.02 1 68 25 11 DT H2' H 1.76 0.02 1 69 25 11 DT H2'' H 2.11 0.02 1 70 25 11 DT H6 H 7.1 0.02 1 71 25 11 DT H71 H 1.54 0.02 1 72 25 11 DT H72 H 1.54 0.02 1 73 25 11 DT H73 H 1.54 0.02 1 74 26 12 DA H1' H 5.91 0.02 1 75 26 12 DA H2' H 2.53 0.02 1 76 26 12 DA H2'' H 2.6 0.02 1 77 26 12 DA H3' H 4.88 0.02 1 78 26 12 DA H8 H 8.08 0.02 1 79 27 13 DA H1' H 6.01 0.02 1 80 27 13 DA H2' H 2.51 0.02 1 81 27 13 DA H2'' H 2.63 0.02 1 82 27 13 DA H3' H 4.93 0.02 1 83 27 13 DA H8 H 8.03 0.02 1 84 28 14 DG H1' H 5.96 0.02 1 85 28 14 DG H2'' H 2.35 0.02 1 86 28 14 DG H3' H 4.63 0.02 1 87 28 14 DG H8 H 7.74 0.02 1 stop_ save_ save_assigned_chem_shift_list_3_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label Presat '2D 2Q COSY' '2D NOESY' '1D water suppression' 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 strand A' _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 7 7 DC H1' H 5.65 0.02 1 2 7 7 DC H2' H 1.98 0.02 1 3 7 7 DC H2'' H 2.34 0.02 1 4 7 7 DC H5 H 5.3 0.02 1 5 7 7 DC H6 H 7.25 0.02 1 6 8 8 DG H1' H 5.96 0.02 1 7 8 8 DG H2' H 2.6 0.02 1 8 8 8 DG H2'' H 2.78 0.02 1 9 8 8 DG H3' H 4.95 0.02 1 10 8 8 DG H8 H 7.85 0.02 1 11 9 9 DT H1' H 5.96 0.02 1 12 9 9 DT H2' H 2.08 0.02 1 13 9 9 DT H2'' H 2.48 0.02 1 14 9 9 DT H3' H 4.84 0.02 1 15 9 9 DT H6 H 7.19 0.02 1 16 9 9 DT H71 H 1.39 0.02 1 17 9 9 DT H72 H 1.39 0.02 1 18 9 9 DT H73 H 1.39 0.02 1 19 10 10 DC H1' H 5.55 0.02 1 20 10 10 DC H2' H 2.14 0.02 1 21 10 10 DC H2'' H 2.44 0.02 1 22 10 10 DC H3' H 4.85 0.02 1 23 10 10 DC H4' H 4.14 0.02 1 24 10 10 DC H5 H 5.67 0.02 1 25 10 10 DC H6 H 7.54 0.02 1 26 11 11 DA H1' H 6.24 0.02 1 27 11 11 DA H2' H 2.72 0.02 1 28 11 11 DA H2'' H 2.93 0.02 1 29 11 11 DA H3' H 5.03 0.02 1 30 11 11 DA H4' H 4.43 0.02 1 31 11 11 DA H8 H 8.32 0.02 1 32 12 12 DT H1' H 5.95 0.02 1 33 12 12 DT H2' H 1.99 0.02 1 34 12 12 DT H2'' H 2.44 0.02 1 35 12 12 DT H3' H 4.83 0.02 1 36 12 12 DT H4' H 4.37 0.02 1 37 12 12 DT H6 H 7.22 0.02 1 38 12 12 DT H71 H 1.44 0.02 1 39 12 12 DT H72 H 1.44 0.02 1 40 12 12 DT H73 H 1.44 0.02 1 41 13 13 DT H1' H 5.93 0.02 1 42 13 13 DT H2' H 2.02 0.02 1 43 13 13 DT H2'' H 2.39 0.02 1 44 13 13 DT H3' H 4.85 0.02 1 45 13 13 DT H4' H 4.37 0.02 1 46 13 13 DT H6 H 7.31 0.02 1 47 13 13 DT H71 H 1.68 0.02 1 48 13 13 DT H72 H 1.68 0.02 1 49 13 13 DT H73 H 1.68 0.02 1 50 14 14 DG H1' H 6.15 0.02 1 51 14 14 DG H2' H 2.57 0.02 1 52 14 14 DG H2'' H 2.4 0.02 1 53 14 14 DG H3' H 4.68 0.02 1 54 14 14 DG H8 H 7.9 0.02 1 stop_ save_ save_assigned_chem_shift_list_3_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label Presat '2D 2Q COSY' '2D NOESY' '1D water suppression' 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 strand B' _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 15 1 DC H1' H 5.65 0.02 1 2 15 1 DC H2' H 1.81 0.02 1 3 15 1 DC H2'' H 2.33 0.02 1 4 15 1 DC H3' H 4.68 0.02 1 5 15 1 DC H5 H 5.93 0.02 1 6 15 1 DC H6 H 7.64 0.02 1 7 16 2 DA H1' H 5.9 0.02 1 8 16 2 DA H2' H 2.81 0.02 1 9 16 2 DA H2'' H 2.94 0.02 1 10 16 2 DA H3' H 5.03 0.02 1 11 16 2 DA H4' H 4.47 0.02 1 12 16 2 DA H8 H 8.32 0.02 1 13 17 3 DA H1' H 6.19 0.02 1 14 17 3 DA H2' H 2.59 0.02 1 15 17 3 DA H2'' H 2.89 0.02 1 16 17 3 DA H3' H 5.02 0.02 1 17 17 3 DA H4' H 4.47 0.02 1 18 17 3 DA H8 H 8.21 0.02 1 19 18 4 DT H1' H 5.66 0.02 1 20 18 4 DT H2' H 1.85 0.02 1 21 18 4 DT H2'' H 2.28 0.02 1 22 18 4 DT H3' H 4.82 0.02 1 23 18 4 DT H4' H 4.14 0.02 1 24 18 4 DT H6 H 6.99 0.02 1 25 18 4 DT H71 H 1.35 0.02 1 26 18 4 DT H72 H 1.35 0.02 1 27 18 4 DT H73 H 1.35 0.02 1 28 19 5 DG H1' H 5.49 0.02 1 29 19 5 DG H2' H 2.61 0.02 1 30 19 5 DG H2'' H 2.72 0.02 1 31 19 5 DG H3' H 4.97 0.02 1 32 19 5 DG H4' H 4.32 0.02 1 33 19 5 DG H8 H 7.8 0.02 1 34 20 6 DA H1' H 6.16 0.02 1 35 20 6 DA H2' H 2.62 0.02 1 36 20 6 DA H2'' H 2.85 0.02 1 37 20 6 DA H3' H 5.01 0.02 1 38 20 6 DA H4' H 4.47 0.02 1 39 20 6 DA H8 H 8.13 0.02 1 40 21 7 DC H1' H 5.54 0.02 1 41 21 7 DC H2' H 1.9 0.02 1 42 21 7 DC H2'' H 2.29 0.02 1 43 21 7 DC H3' H 4.79 0.02 1 44 21 7 DC H4' H 4.16 0.02 1 45 21 7 DC H5 H 5.15 0.02 1 46 21 7 DC H6 H 7.15 0.02 1 47 22 8 DG H1' H 5.86 0.02 1 48 22 8 DG H2' H 2.59 0.02 1 49 22 8 DG H2'' H 2.7 0.02 1 50 22 8 DG H3' H 4.95 0.02 1 51 22 8 DG H4' H 4.33 0.02 1 52 22 8 DG H8 H 7.81 0.02 1 53 23 9 DC H1' H 5.65 0.02 1 54 23 9 DC H2' H 1.99 0.02 1 55 23 9 DC H2'' H 2.36 0.02 1 56 23 9 DC H3' H 4.82 0.02 1 57 23 9 DC H5 H 5.31 0.02 1 58 23 9 DC H6 H 7.25 0.02 1 59 24 10 DG H1' H 5.95 0.02 1 60 24 10 DG H2' H 2.6 0.02 1 61 24 10 DG H2'' H 2.78 0.02 1 62 24 10 DG H3' H 4.94 0.02 1 63 24 10 DG H4' H 4.37 0.02 1 stop_ save_ save_assigned_chem_shift_list_4_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label Presat '2D 2Q COSY' '2D NOESY' '1D water suppression' 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 strand A' _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 6 6 DG H3' H 4.96 0.02 1 2 7 7 DC H1' H 5.65 0.02 1 3 7 7 DC H2' H 1.99 0.02 1 4 7 7 DC H2'' H 2.34 0.02 1 5 7 7 DC H3' H 4.84 0.02 1 6 7 7 DC H4' H 4.11 0.02 1 7 7 7 DC H5 H 5.3 0.02 1 8 7 7 DC H6 H 7.25 0.02 1 9 8 8 DG H1' H 5.96 0.02 1 10 8 8 DG H2' H 2.61 0.02 1 11 8 8 DG H2'' H 2.78 0.02 1 12 8 8 DG H3' H 4.95 0.02 1 13 8 8 DG H4' H 4.37 0.02 1 14 8 8 DG H8 H 7.85 0.02 1 15 9 9 DT H1' H 5.66 0.02 1 16 9 9 DT H2' H 2.07 0.02 1 17 9 9 DT H2'' H 2.37 0.02 1 18 9 9 DT H3' H 4.85 0.02 1 19 9 9 DT H4' H 4.11 0.02 1 20 9 9 DT H6 H 7.19 0.02 1 21 9 9 DT H71 H 1.39 0.02 1 22 9 9 DT H72 H 1.39 0.02 1 23 9 9 DT H73 H 1.39 0.02 1 24 10 10 DC H1' H 5.55 0.02 1 25 10 10 DC H2' H 2.13 0.02 1 26 10 10 DC H2'' H 2.44 0.02 1 27 10 10 DC H3' H 4.85 0.02 1 28 10 10 DC H4' H 4.14 0.02 1 29 10 10 DC H5 H 5.66 0.02 1 30 10 10 DC H6 H 7.54 0.02 1 31 11 11 DA H1' H 6.22 0.02 1 32 11 11 DA H2' H 2.72 0.02 1 33 11 11 DA H2'' H 2.93 0.02 1 34 11 11 DA H3' H 5.03 0.02 1 35 11 11 DA H4' H 4.42 0.02 1 36 11 11 DA H8 H 8.32 0.02 1 37 12 12 DT H1' H 5.95 0.02 1 38 12 12 DT H2' H 1.98 0.02 1 39 12 12 DT H2'' H 2.47 0.02 1 40 12 12 DT H3' H 4.83 0.02 1 41 12 12 DT H6 H 7.21 0.02 1 42 12 12 DT H71 H 1.43 0.02 1 43 12 12 DT H72 H 1.43 0.02 1 44 12 12 DT H73 H 1.43 0.02 1 45 13 13 DT H1' H 5.93 0.02 1 46 13 13 DT H2' H 2 0.02 1 47 13 13 DT H2'' H 2.39 0.02 1 48 13 13 DT H3' H 4.85 0.02 1 49 13 13 DT H4' H 4.38 0.02 1 50 13 13 DT H6 H 7.31 0.02 1 51 13 13 DT H71 H 1.68 0.02 1 52 13 13 DT H72 H 1.68 0.02 1 53 13 13 DT H73 H 1.68 0.02 1 54 14 14 DG H1' H 6.15 0.02 1 55 14 14 DG H2' H 2.6 0.02 1 56 14 14 DG H2'' H 2.37 0.02 1 57 14 14 DG H8 H 7.91 0.02 1 stop_ save_ save_assigned_chem_shift_list_4_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label Presat '2D 2Q COSY' '2D NOESY' '1D water suppression' 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 strand B' _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 15 1 DC H1' H 5.65 0.02 1 2 15 1 DC H2' H 1.81 0.02 1 3 15 1 DC H2'' H 2.33 0.02 1 4 15 1 DC H3' H 4.67 0.02 1 5 15 1 DC H5 H 5.92 0.02 1 6 15 1 DC H6 H 7.63 0.02 1 7 16 2 DA H1' H 5.91 0.02 1 8 16 2 DA H2' H 2.81 0.02 1 9 16 2 DA H2'' H 2.94 0.02 1 10 16 2 DA H3' H 5.02 0.02 1 11 16 2 DA H8 H 8.32 0.02 1 12 17 3 DA H1' H 6.19 0.02 1 13 17 3 DA H2' H 2.58 0.02 1 14 17 3 DA H2'' H 2.9 0.02 1 15 17 3 DA H3' H 5.02 0.02 1 16 17 3 DA H4' H 4.47 0.02 1 17 17 3 DA H8 H 8.21 0.02 1 18 18 4 DT H1' H 5.66 0.02 1 19 18 4 DT H2' H 1.85 0.02 1 20 18 4 DT H2'' H 2.29 0.02 1 21 18 4 DT H3' H 4.83 0.02 1 22 18 4 DT H4' H 4.11 0.02 1 23 18 4 DT H6 H 6.99 0.02 1 24 18 4 DT H71 H 1.35 0.02 1 25 18 4 DT H72 H 1.35 0.02 1 26 18 4 DT H73 H 1.35 0.02 1 27 19 5 DG H1' H 5.49 0.02 1 28 19 5 DG H2' H 2.61 0.02 1 29 19 5 DG H2'' H 2.72 0.02 1 30 19 5 DG H3' H 4.97 0.02 1 31 19 5 DG H4' H 4.32 0.02 1 32 19 5 DG H8 H 7.8 0.02 1 33 20 6 DA H1' H 6.16 0.02 1 34 20 6 DA H2' H 2.62 0.02 1 35 20 6 DA H2'' H 2.85 0.02 1 36 20 6 DA H3' H 5.01 0.02 1 37 20 6 DA H4' H 4.43 0.02 1 38 20 6 DA H8 H 8.13 0.02 1 39 21 7 DC H1' H 5.54 0.02 1 40 21 7 DC H2' H 1.89 0.02 1 41 21 7 DC H2'' H 2.29 0.02 1 42 21 7 DC H3' H 4.79 0.02 1 43 21 7 DC H4' H 4.33 0.02 1 44 21 7 DC H5 H 5.15 0.02 1 45 21 7 DC H6 H 7.15 0.02 1 46 22 8 DG H1' H 5.86 0.02 1 47 22 8 DG H2' H 2.59 0.02 1 48 22 8 DG H2'' H 2.7 0.02 1 49 22 8 DG H3' H 4.95 0.02 1 50 22 8 DG H8 H 7.81 0.02 1 51 23 9 DC H1' H 5.65 0.02 1 52 23 9 DC H2' H 1.99 0.02 1 53 23 9 DC H2'' H 2.35 0.02 1 54 23 9 DC H3' H 4.82 0.02 1 55 23 9 DC H4' H 4.11 0.02 1 56 23 9 DC H5 H 5.3 0.02 1 57 23 9 DC H6 H 7.25 0.02 1 stop_ save_ save_assigned_chem_shift_list_5_1 _Saveframe_category assigned_chemical_shifts _Details ; These shifts are what is obtained in 1H2O. The amino protons of the Cytosine N4 is H bonded. ; loop_ _Experiment_label Presat '2D 2Q COSY' '2D NOESY' '1D water suppression' 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 strand A' _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 4 4 DA H2 H 7.32 0.02 1 2 9 9 DT H6 H 7.7 0.02 1 3 11 11 DA H2 H 7.54 0.02 1 4 12 12 DT H6 H 7.73 0.02 1 stop_ save_ save_assigned_chem_shift_list_5_2 _Saveframe_category assigned_chemical_shifts _Details ; These shifts are what is obtained in 1H2O. The amino protons of the Cytosine N4 is H bonded. ; loop_ _Experiment_label Presat '2D 2Q COSY' '2D NOESY' '1D water suppression' 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 strand B' _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 18 4 DT H3 H 13.41 0.02 1 2 19 5 DG H1 H 12.39 0.02 1 3 19 5 DG H21 H 8.43 0.02 1 4 21 7 DC H41 H 8.1 0.02 1 5 22 8 DG H1 H 12.88 0.02 1 6 22 8 DG H21 H 8.28 0.02 1 7 23 9 DC H41 H 8.28 0.02 1 8 24 10 DG H1 H 12.94 0.02 1 9 24 10 DG H21 H 8.29 0.02 1 10 25 11 DT H3 H 14.03 0.02 1 stop_ save_ save_assigned_chem_shift_list_6 _Saveframe_category assigned_chemical_shifts _Details ; These shifts are what is obtained in 1H2O. The amino protons of the Cytosine N4 is not H bonded. ; loop_ _Experiment_label Presat '2D 2Q COSY' '2D NOESY' '1D water suppression' 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 strand B' _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 19 5 DG H21 H 6.85 0.02 1 2 22 8 DG H21 H 6.68 0.02 1 3 23 9 DC H41 H 6.45 0.02 1 stop_ save_