data_18524 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of a parallel-stranded oligoisoguanine DNA pentaplex formed by d(T(iG)4T) in the presence of Cs ions ; _BMRB_accession_number 18524 _BMRB_flat_file_name bmr18524.str _Entry_type original _Submission_date 2012-06-14 _Accession_date 2012-06-14 _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 Kang Mijeong . . 2 Heuberger Ben . . 3 Chaput John C. . 4 Switzer Christopher . . 5 Feigon Juli . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 5 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 325 "13C chemical shifts" 130 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-20 update BMRB 'update entry citation' 2012-07-23 original author 'original release' stop_ _Original_release_date 2012-06-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of a parallel-stranded oligoisoguanine DNA pentaplex formed by d(T(iG)4 T) in the presence of Cs+ ions. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22767484 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kang Mijeong . . 2 Heuberger Ben . . 3 Chaput John C. . 4 Switzer Christopher . . 5 Feigon Juli . . stop_ _Journal_abbreviation 'Angew. Chem. Int. Ed. Engl.' _Journal_name_full 'Angewandte Chemie (International ed. in English)' _Journal_volume 51 _Journal_issue 32 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7952 _Page_last 7955 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name DNA_OUH _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label DNA_1 $DNA_OUH DNA_2 $DNA_OUH DNA_3 $DNA_OUH DNA_4 $DNA_OUH DNA_5 $DNA_OUH 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_OUH _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common DNA_OUH _Molecular_mass 1880.268 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 6 _Mol_residue_sequence ; TXXXXT ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 DT 2 2 IGU 3 3 IGU 4 4 IGU 5 5 IGU 6 6 DT stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_IGU _Saveframe_category polymer_residue _Mol_type 'DNA LINKING' _Name_common 2'-DEOXYISOGUANINE-5'-MONOPHOSPHATE _BMRB_code IGU _PDB_code IGU _Standard_residue_derivative . _Molecular_mass 347.221 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons P P P . 0 . ? OP1 OP1 O . 0 . ? OP2 OP2 O . 0 . ? OP3 OP3 O . 0 . ? O5' O5' O . 0 . ? C5' C5' C . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? C2' C2' C . 0 . ? C1' C1' C . 0 . ? N9 N9 N . 0 . ? C8 C8 C . 0 . ? N7 N7 N . 0 . ? C6 C6 C . 0 . ? N6 N6 N . 0 . ? C5 C5 C . 0 . ? N1 N1 N . 0 . ? C2 C2 C . 0 . ? O2 O2 O . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? HOP2 HOP2 H . 0 . ? HOP3 HOP3 H . 0 . ? H5' H5' H . 0 . ? H5'' H5'' H . 0 . ? H4' H4' H . 0 . ? H3' H3' H . 0 . ? HO3' HO3' H . 0 . ? H2' H2' H . 0 . ? H2'' H2'' H . 0 . ? H1' H1' H . 0 . ? H8 H8 H . 0 . ? HN61 HN61 H . 0 . ? HN62 HN62 H . 0 . ? HN1 HN1 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 P OP1 ? ? SING P OP2 ? ? SING P OP3 ? ? SING P O5' ? ? SING OP2 HOP2 ? ? SING OP3 HOP3 ? ? SING O5' C5' ? ? SING C5' C4' ? ? SING C5' H5' ? ? SING C5' H5'' ? ? SING C4' O4' ? ? SING C4' C3' ? ? SING C4' H4' ? ? SING O4' C1' ? ? SING C3' O3' ? ? SING C3' C2' ? ? SING C3' H3' ? ? SING O3' HO3' ? ? SING C2' C1' ? ? SING C2' H2' ? ? SING C2' H2'' ? ? SING C1' N9 ? ? SING C1' H1' ? ? SING N9 C8 ? ? SING N9 C4 ? ? DOUB C8 N7 ? ? SING C8 H8 ? ? SING N7 C5 ? ? SING C6 N6 ? ? DOUB C6 C5 ? ? SING C6 N1 ? ? SING N6 HN61 ? ? SING N6 HN62 ? ? SING C5 C4 ? ? SING N1 C2 ? ? DOUB C2 O2 ? ? SING C2 N3 ? ? DOUB N3 C4 ? ? SING N1 HN1 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $DNA_OUH . . . . . . 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_OUH '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_OUH 0.7 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DNA_OUH 0.7 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _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_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_2 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 6.3 . pH pressure 1 . atm temperature 300 . 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 C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 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 '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 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 DT H1' H 5.88 0.01 1 2 1 1 DT H2' H 1.66 0.01 1 3 1 1 DT H2'' H 2.07 0.01 1 4 1 1 DT H3' H 4.57 0.01 1 5 1 1 DT H4' H 3.99 0.01 1 6 1 1 DT H5' H 3.89 0.01 1 7 1 1 DT H5'' H 3.59 0.01 1 8 1 1 DT H6 H 7.26 0.01 1 9 1 1 DT H71 H 1.55 0.01 1 10 1 1 DT H72 H 1.55 0.01 1 11 1 1 DT H73 H 1.55 0.01 1 12 1 1 DT C1' C 87.8 0.1 1 13 1 1 DT C3' C 79 0.1 1 14 1 1 DT C4' C 88.6 0.1 1 15 1 1 DT C5' C 64.2 0.1 1 16 1 1 DT C6 C 139.4 0.1 1 17 2 2 IGU C1' C 85.3 0.1 1 18 2 2 IGU C3' C 78.5 0.1 1 19 2 2 IGU C4' C 88.1 0.1 1 20 2 2 IGU H1' H 4.83 0.01 1 21 2 2 IGU H2' H 2.8 0.01 1 22 2 2 IGU H2'' H 2.93 0.01 1 23 2 2 IGU H3' H 4.94 0.01 1 24 2 2 IGU H4' H 4.46 0.01 1 25 2 2 IGU H5' H 3.88 0.01 1 26 2 2 IGU H5'' H 3.97 0.01 1 27 2 2 IGU H8 H 8.21 0.01 1 28 2 2 IGU HN1 H 13.42 0.01 1 29 2 2 IGU HN61 H 6.1 0.01 1 30 2 2 IGU HN62 H 10.3 0.01 1 31 3 3 IGU C1' C 87.4 0.1 1 32 3 3 IGU C3' C 78.1 0.1 1 33 3 3 IGU C4' C 87.5 0.1 1 34 3 3 IGU C5' C 68.1 0.1 1 35 3 3 IGU C8 C 140.3 0.1 1 36 3 3 IGU H1' H 4.68 0.01 1 37 3 3 IGU H2' H 2.73 0.01 1 38 3 3 IGU H2'' H 2.85 0.01 1 39 3 3 IGU H3' H 5.03 0.01 1 40 3 3 IGU H4' H 4.55 0.01 1 41 3 3 IGU H5' H 4.24 0.01 1 42 3 3 IGU H5'' H 4.32 0.01 1 43 3 3 IGU H8 H 8.15 0.01 1 44 3 3 IGU HN1 H 14.11 0.01 1 45 3 3 IGU HN61 H 5.87 0.01 1 46 3 3 IGU HN62 H 10.17 0.01 1 47 4 4 IGU C1' C 84.3 0.1 1 48 4 4 IGU C3' C 76.9 0.1 1 49 4 4 IGU C4' C 84.5 0.1 1 50 4 4 IGU C5' C 60.7 0.1 1 51 4 4 IGU C8 C 140.8 0.1 1 52 4 4 IGU H1' H 4.92 0.01 1 53 4 4 IGU H2' H 2.34 0.01 1 54 4 4 IGU H2'' H 2.54 0.01 1 55 4 4 IGU H3' H 5.06 0.01 1 56 4 4 IGU H4' H 4.7 0.01 1 57 4 4 IGU H5' H 4.17 0.01 1 58 4 4 IGU H5'' H 4.28 0.01 1 59 4 4 IGU H8 H 8.02 0.01 1 60 4 4 IGU HN1 H 14.36 0.01 1 61 4 4 IGU HN61 H 6.61 0.01 1 62 4 4 IGU HN62 H 10.27 0.01 1 63 5 5 IGU C1' C 84.7 0.1 1 64 5 5 IGU C3' C 78.4 0.1 1 65 5 5 IGU C4' C 86.6 0.1 1 66 5 5 IGU C8 C 140.4 0.1 1 67 5 5 IGU H1' H 5.72 0.01 1 68 5 5 IGU H2' H 2.69 0.01 1 69 5 5 IGU H2'' H 2.81 0.01 1 70 5 5 IGU H3' H 5.07 0.01 1 71 5 5 IGU H4' H 4.7 0.01 1 72 5 5 IGU H5' H 4.04 0.01 1 73 5 5 IGU H5'' H 4.24 0.01 1 74 5 5 IGU H8 H 8.09 0.01 1 75 5 5 IGU HN1 H 13.7 0.01 1 76 5 5 IGU HN61 H 7.08 0.01 1 77 5 5 IGU HN62 H 10.36 0.01 1 78 6 6 DT H1' H 5.96 0.01 1 79 6 6 DT H2' H 2.16 0.01 1 80 6 6 DT H3' H 4.46 0.01 1 81 6 6 DT H4' H 4.04 0.01 1 82 6 6 DT H5' H 4.18 0.01 1 83 6 6 DT H5'' H 4.06 0.01 1 84 6 6 DT H6 H 7.48 0.01 1 85 6 6 DT H71 H 1.65 0.01 1 86 6 6 DT H72 H 1.65 0.01 1 87 6 6 DT H73 H 1.65 0.01 1 88 6 6 DT C1' C 87.2 0.1 1 89 6 6 DT C3' C 73 0.1 1 90 6 6 DT C4' C 87.6 0.1 1 91 6 6 DT C5' C 67.8 0.1 1 92 6 6 DT C6 C 139.6 0.1 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 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 7 1 DT H1' H 5.88 0.01 1 2 7 1 DT H2' H 1.66 0.01 1 3 7 1 DT H2'' H 2.07 0.01 1 4 7 1 DT H3' H 4.57 0.01 1 5 7 1 DT H4' H 3.99 0.01 1 6 7 1 DT H5' H 3.89 0.01 1 7 7 1 DT H5'' H 3.59 0.01 1 8 7 1 DT H6 H 7.26 0.01 1 9 7 1 DT H71 H 1.55 0.01 1 10 7 1 DT H72 H 1.55 0.01 1 11 7 1 DT H73 H 1.55 0.01 1 12 7 1 DT C1' C 87.8 0.1 1 13 7 1 DT C3' C 79 0.1 1 14 7 1 DT C4' C 88.6 0.1 1 15 7 1 DT C5' C 64.2 0.1 1 16 7 1 DT C6 C 139.4 0.1 1 17 8 2 IGU C1' C 85.3 0.1 1 18 8 2 IGU C3' C 78.5 0.1 1 19 8 2 IGU C4' C 88.1 0.1 1 20 8 2 IGU H1' H 4.83 0.01 1 21 8 2 IGU H2' H 2.8 0.01 1 22 8 2 IGU H2'' H 2.93 0.01 1 23 8 2 IGU H3' H 4.94 0.01 1 24 8 2 IGU H4' H 4.46 0.01 1 25 8 2 IGU H5' H 3.88 0.01 1 26 8 2 IGU H5'' H 3.97 0.01 1 27 8 2 IGU H61 H 10.3 0.01 1 28 8 2 IGU H62 H 6.1 0.01 1 29 8 2 IGU H8 H 8.21 0.01 1 30 8 2 IGU HN1 H 13.42 0.01 1 31 9 3 IGU C1' C 87.4 0.1 1 32 9 3 IGU C3' C 78.1 0.1 1 33 9 3 IGU C4' C 87.5 0.1 1 34 9 3 IGU C5' C 68.1 0.1 1 35 9 3 IGU C8 C 140.3 0.1 1 36 9 3 IGU H1' H 4.68 0.01 1 37 9 3 IGU H2' H 2.73 0.01 1 38 9 3 IGU H2'' H 2.85 0.01 1 39 9 3 IGU H3' H 5.03 0.01 1 40 9 3 IGU H4' H 4.55 0.01 1 41 9 3 IGU H5' H 4.24 0.01 1 42 9 3 IGU H5'' H 4.32 0.01 1 43 9 3 IGU H61 H 10.17 0.01 1 44 9 3 IGU H62 H 5.87 0.01 1 45 9 3 IGU H8 H 8.15 0.01 1 46 9 3 IGU HN1 H 14.11 0.01 1 47 10 4 IGU C1' C 84.3 0.1 1 48 10 4 IGU C3' C 76.9 0.1 1 49 10 4 IGU C4' C 84.5 0.1 1 50 10 4 IGU C5' C 60.7 0.1 1 51 10 4 IGU C8 C 140.8 0.1 1 52 10 4 IGU H1' H 4.92 0.01 1 53 10 4 IGU H2' H 2.34 0.01 1 54 10 4 IGU H2'' H 2.54 0.01 1 55 10 4 IGU H3' H 5.06 0.01 1 56 10 4 IGU H4' H 4.7 0.01 1 57 10 4 IGU H5' H 4.17 0.01 1 58 10 4 IGU H5'' H 4.28 0.01 1 59 10 4 IGU H61 H 10.27 0.01 1 60 10 4 IGU H62 H 6.61 0.01 1 61 10 4 IGU H8 H 8.02 0.01 1 62 10 4 IGU HN1 H 14.36 0.01 1 63 11 5 IGU C1' C 84.7 0.1 1 64 11 5 IGU C3' C 78.4 0.1 1 65 11 5 IGU C4' C 86.6 0.1 1 66 11 5 IGU C8 C 140.4 0.1 1 67 11 5 IGU H1' H 5.72 0.01 1 68 11 5 IGU H2' H 2.69 0.01 1 69 11 5 IGU H2'' H 2.81 0.01 1 70 11 5 IGU H3' H 5.07 0.01 1 71 11 5 IGU H4' H 4.7 0.01 1 72 11 5 IGU H5' H 4.04 0.01 1 73 11 5 IGU H5'' H 4.24 0.01 1 74 11 5 IGU H61 H 10.36 0.01 1 75 11 5 IGU H62 H 7.08 0.01 1 76 11 5 IGU H8 H 8.09 0.01 1 77 11 5 IGU HN1 H 13.7 0.01 1 78 12 6 DT H1' H 5.96 0.01 1 79 12 6 DT H2' H 2.16 0.01 1 80 12 6 DT H3' H 4.46 0.01 1 81 12 6 DT H4' H 4.04 0.01 1 82 12 6 DT H5' H 4.18 0.01 1 83 12 6 DT H5'' H 4.06 0.01 1 84 12 6 DT H6 H 7.48 0.01 1 85 12 6 DT H71 H 1.65 0.01 1 86 12 6 DT H72 H 1.65 0.01 1 87 12 6 DT H73 H 1.65 0.01 1 88 12 6 DT C1' C 87.2 0.1 1 89 12 6 DT C3' C 73 0.1 1 90 12 6 DT C4' C 87.6 0.1 1 91 12 6 DT C5' C 67.8 0.1 1 92 12 6 DT C6 C 139.6 0.1 1 stop_ save_ save_assigned_chem_shift_list_1_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name DNA_3 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 13 1 DT H1' H 5.88 0.01 1 2 13 1 DT H2' H 1.66 0.01 1 3 13 1 DT H2'' H 2.07 0.01 1 4 13 1 DT H3' H 4.57 0.01 1 5 13 1 DT H4' H 3.99 0.01 1 6 13 1 DT H5' H 3.89 0.01 1 7 13 1 DT H5'' H 3.59 0.01 1 8 13 1 DT H6 H 7.26 0.01 1 9 13 1 DT H71 H 1.55 0.01 1 10 13 1 DT H72 H 1.55 0.01 1 11 13 1 DT H73 H 1.55 0.01 1 12 13 1 DT C1' C 87.8 0.1 1 13 13 1 DT C3' C 79 0.1 1 14 13 1 DT C4' C 88.6 0.1 1 15 13 1 DT C5' C 64.2 0.1 1 16 13 1 DT C6 C 139.4 0.1 1 17 14 2 IGU C1' C 85.3 0.1 1 18 14 2 IGU C3' C 78.5 0.1 1 19 14 2 IGU C4' C 88.1 0.1 1 20 14 2 IGU H1' H 4.83 0.01 1 21 14 2 IGU H2' H 2.8 0.01 1 22 14 2 IGU H2'' H 2.93 0.01 1 23 14 2 IGU H3' H 4.94 0.01 1 24 14 2 IGU H4' H 4.46 0.01 1 25 14 2 IGU H5' H 3.88 0.01 1 26 14 2 IGU H5'' H 3.97 0.01 1 27 14 2 IGU H61 H 10.3 0.01 1 28 14 2 IGU H62 H 6.1 0.01 1 29 14 2 IGU H8 H 8.21 0.01 1 30 14 2 IGU HN1 H 13.42 0.01 1 31 15 3 IGU C1' C 87.4 0.1 1 32 15 3 IGU C3' C 78.1 0.1 1 33 15 3 IGU C4' C 87.5 0.1 1 34 15 3 IGU C5' C 68.1 0.1 1 35 15 3 IGU C8 C 140.3 0.1 1 36 15 3 IGU H1' H 4.68 0.01 1 37 15 3 IGU H2' H 2.73 0.01 1 38 15 3 IGU H2'' H 2.85 0.01 1 39 15 3 IGU H3' H 5.03 0.01 1 40 15 3 IGU H4' H 4.55 0.01 1 41 15 3 IGU H5' H 4.24 0.01 1 42 15 3 IGU H5'' H 4.32 0.01 1 43 15 3 IGU H61 H 10.17 0.01 1 44 15 3 IGU H62 H 5.87 0.01 1 45 15 3 IGU H8 H 8.15 0.01 1 46 15 3 IGU HN1 H 14.11 0.01 1 47 16 4 IGU H1' H 4.92 0.01 1 48 16 4 IGU H2' H 2.34 0.01 1 49 16 4 IGU H2'' H 2.54 0.01 1 50 16 4 IGU H3' H 5.06 0.01 1 51 16 4 IGU H4' H 4.7 0.01 1 52 16 4 IGU H5' H 4.17 0.01 1 53 16 4 IGU H5'' H 4.28 0.01 1 54 16 4 IGU H61 H 10.27 0.01 1 55 16 4 IGU H62 H 6.61 0.01 1 56 16 4 IGU H8 H 8.02 0.01 1 57 16 4 IGU HN1 H 14.36 0.01 1 58 17 5 IGU C1' C 84.3 0.1 1 59 17 5 IGU C3' C 76.9 0.1 1 60 17 5 IGU C4' C 84.5 0.1 1 61 17 5 IGU C5' C 60.7 0.1 1 62 17 5 IGU C8 C 140.8 0.1 1 63 17 5 IGU H1' H 5.72 0.01 1 64 17 5 IGU H2' H 2.69 0.01 1 65 17 5 IGU H2'' H 2.81 0.01 1 66 17 5 IGU H3' H 5.07 0.01 1 67 17 5 IGU H4' H 4.7 0.01 1 68 17 5 IGU H5' H 4.04 0.01 1 69 17 5 IGU H5'' H 4.24 0.01 1 70 17 5 IGU H61 H 10.36 0.01 1 71 17 5 IGU H62 H 7.08 0.01 1 72 17 5 IGU H8 H 8.09 0.01 1 73 17 5 IGU HN1 H 13.7 0.01 1 74 18 6 DT H1' H 5.96 0.01 1 75 18 6 DT H2' H 2.16 0.01 1 76 18 6 DT H3' H 4.46 0.01 1 77 18 6 DT H4' H 4.04 0.01 1 78 18 6 DT H5' H 4.18 0.01 1 79 18 6 DT H5'' H 4.06 0.01 1 80 18 6 DT H6 H 7.48 0.01 1 81 18 6 DT H71 H 1.65 0.01 1 82 18 6 DT H72 H 1.65 0.01 1 83 18 6 DT H73 H 1.65 0.01 1 84 18 6 DT C1' C 87.2 0.1 1 85 18 6 DT C3' C 73 0.1 1 86 18 6 DT C4' C 87.6 0.1 1 87 18 6 DT C5' C 67.8 0.1 1 88 18 6 DT C6 C 139.6 0.1 1 stop_ save_ save_assigned_chem_shift_list_1_4 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name DNA_4 _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 1 DT H1' H 5.88 0.01 1 2 19 1 DT H2' H 1.66 0.01 1 3 19 1 DT H2'' H 2.07 0.01 1 4 19 1 DT H3' H 4.57 0.01 1 5 19 1 DT H4' H 3.99 0.01 1 6 19 1 DT H5' H 3.89 0.01 1 7 19 1 DT H5'' H 3.59 0.01 1 8 19 1 DT H6 H 7.26 0.01 1 9 19 1 DT H71 H 1.55 0.01 1 10 19 1 DT H72 H 1.55 0.01 1 11 19 1 DT H73 H 1.55 0.01 1 12 19 1 DT C1' C 87.8 0.1 1 13 19 1 DT C3' C 79 0.1 1 14 19 1 DT C4' C 88.6 0.1 1 15 19 1 DT C5' C 64.2 0.1 1 16 19 1 DT C6 C 139.4 0.1 1 17 20 2 IGU C1' C 85.3 0.1 1 18 20 2 IGU C3' C 78.5 0.1 1 19 20 2 IGU C4' C 88.1 0.1 1 20 20 2 IGU H1' H 4.83 0.01 1 21 20 2 IGU H2' H 2.8 0.01 1 22 20 2 IGU H2'' H 2.93 0.01 1 23 20 2 IGU H3' H 4.94 0.01 1 24 20 2 IGU H4' H 4.46 0.01 1 25 20 2 IGU H5' H 3.88 0.01 1 26 20 2 IGU H5'' H 3.97 0.01 1 27 20 2 IGU H61 H 10.3 0.01 1 28 20 2 IGU H62 H 6.1 0.01 1 29 20 2 IGU H8 H 8.21 0.01 1 30 20 2 IGU HN1 H 13.42 0.01 1 31 21 3 IGU C1' C 87.4 0.1 1 32 21 3 IGU C3' C 78.1 0.1 1 33 21 3 IGU C4' C 87.5 0.1 1 34 21 3 IGU C5' C 68.1 0.1 1 35 21 3 IGU C8 C 140.3 0.1 1 36 21 3 IGU H1' H 4.68 0.01 1 37 21 3 IGU H2' H 2.73 0.01 1 38 21 3 IGU H2'' H 2.85 0.01 1 39 21 3 IGU H3' H 5.03 0.01 1 40 21 3 IGU H4' H 4.55 0.01 1 41 21 3 IGU H5' H 4.24 0.01 1 42 21 3 IGU H5'' H 4.32 0.01 1 43 21 3 IGU H61 H 10.17 0.01 1 44 21 3 IGU H62 H 5.87 0.01 1 45 21 3 IGU H8 H 8.15 0.01 1 46 21 3 IGU HN1 H 14.11 0.01 1 47 22 4 IGU H1' H 4.92 0.01 1 48 22 4 IGU H2' H 2.34 0.01 1 49 22 4 IGU H2'' H 2.54 0.01 1 50 22 4 IGU H3' H 5.06 0.01 1 51 22 4 IGU H4' H 4.7 0.01 1 52 22 4 IGU H5' H 4.17 0.01 1 53 22 4 IGU H5'' H 4.28 0.01 1 54 22 4 IGU H61 H 10.27 0.01 1 55 22 4 IGU H62 H 6.61 0.01 1 56 22 4 IGU H8 H 8.02 0.01 1 57 22 4 IGU HN1 H 14.36 0.01 1 58 23 4 IGU C1' C 84.3 0.1 1 59 23 4 IGU C3' C 76.9 0.1 1 60 23 4 IGU C4' C 84.5 0.1 1 61 23 4 IGU C8 C 140.8 0.1 1 62 23 5 IGU H1' H 5.72 0.01 1 63 23 5 IGU H2' H 2.69 0.01 1 64 23 5 IGU H2'' H 2.81 0.01 1 65 23 5 IGU H3' H 5.07 0.01 1 66 23 5 IGU H4' H 4.7 0.01 1 67 23 5 IGU H5' H 4.04 0.01 1 68 23 5 IGU H5'' H 4.24 0.01 1 69 23 5 IGU H61 H 10.36 0.01 1 70 23 5 IGU H62 H 7.08 0.01 1 71 23 5 IGU H8 H 8.09 0.01 1 72 23 5 IGU HN1 H 13.7 0.01 1 73 23 5 IGU C1' C 84.7 0.1 1 74 23 5 IGU C3' C 78.4 0.1 1 75 23 5 IGU C4' C 86.6 0.1 1 76 23 5 IGU C8 C 140.4 0.1 1 77 24 6 DT H1' H 5.96 0.01 1 78 24 6 DT H2' H 2.16 0.01 1 79 24 6 DT H3' H 4.46 0.01 1 80 24 6 DT H4' H 4.04 0.01 1 81 24 6 DT H5' H 4.18 0.01 1 82 24 6 DT H5'' H 4.06 0.01 1 83 24 6 DT H6 H 7.48 0.01 1 84 24 6 DT H71 H 1.65 0.01 1 85 24 6 DT H72 H 1.65 0.01 1 86 24 6 DT H73 H 1.65 0.01 1 87 24 6 DT C1' C 87.2 0.1 1 88 24 6 DT C3' C 73 0.1 1 89 24 6 DT C4' C 87.6 0.1 1 90 24 6 DT C5' C 67.8 0.1 1 91 24 6 DT C6 C 139.6 0.1 1 stop_ save_ save_assigned_chem_shift_list_1_5 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name DNA_5 _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 25 1 DT H1' H 5.88 0.01 1 2 25 1 DT H2' H 1.66 0.01 1 3 25 1 DT H2'' H 2.07 0.01 1 4 25 1 DT H3' H 4.57 0.01 1 5 25 1 DT H4' H 3.99 0.01 1 6 25 1 DT H5' H 3.89 0.01 1 7 25 1 DT H5'' H 3.59 0.01 1 8 25 1 DT H6 H 7.26 0.01 1 9 25 1 DT H71 H 1.55 0.01 1 10 25 1 DT H72 H 1.55 0.01 1 11 25 1 DT H73 H 1.55 0.01 1 12 25 1 DT C1' C 87.8 0.1 1 13 25 1 DT C3' C 79 0.1 1 14 25 1 DT C4' C 88.6 0.1 1 15 25 1 DT C5' C 64.2 0.1 1 16 25 1 DT C6 C 139.4 0.1 1 17 26 2 IGU C1' C 85.3 0.1 1 18 26 2 IGU C3' C 78.5 0.1 1 19 26 2 IGU C4' C 88.1 0.1 1 20 26 2 IGU H1' H 4.83 0.01 1 21 26 2 IGU H2' H 2.8 0.01 1 22 26 2 IGU H2'' H 2.93 0.01 1 23 26 2 IGU H3' H 4.94 0.01 1 24 26 2 IGU H4' H 4.46 0.01 1 25 26 2 IGU H5' H 3.88 0.01 1 26 26 2 IGU H5'' H 3.97 0.01 1 27 26 2 IGU H61 H 10.3 0.01 1 28 26 2 IGU H62 H 6.1 0.01 1 29 26 2 IGU H8 H 8.21 0.01 1 30 26 2 IGU HN1 H 13.42 0.01 1 31 27 3 IGU C1' C 87.4 0.1 1 32 27 3 IGU C3' C 78.1 0.1 1 33 27 3 IGU C4' C 87.5 0.1 1 34 27 3 IGU C5' C 68.1 0.1 1 35 27 3 IGU C8 C 140.3 0.1 1 36 27 3 IGU H1' H 4.68 0.01 1 37 27 3 IGU H2' H 2.73 0.01 1 38 27 3 IGU H2'' H 2.85 0.01 1 39 27 3 IGU H3' H 5.03 0.01 1 40 27 3 IGU H4' H 4.55 0.01 1 41 27 3 IGU H5' H 4.24 0.01 1 42 27 3 IGU H5'' H 4.32 0.01 1 43 27 3 IGU H61 H 10.17 0.01 1 44 27 3 IGU H62 H 5.87 0.01 1 45 27 3 IGU H8 H 8.15 0.01 1 46 27 3 IGU HN1 H 14.11 0.01 1 47 28 4 IGU C1' C 84.3 0.1 1 48 28 4 IGU C3' C 76.9 0.1 1 49 28 4 IGU C4' C 84.5 0.1 1 50 28 4 IGU C5' C 60.7 0.1 1 51 28 4 IGU C8 C 140.8 0.1 1 52 28 4 IGU H1' H 4.92 0.01 1 53 28 4 IGU H2' H 2.34 0.01 1 54 28 4 IGU H2'' H 2.54 0.01 1 55 28 4 IGU H3' H 5.06 0.01 1 56 28 4 IGU H4' H 4.7 0.01 1 57 28 4 IGU H5' H 4.17 0.01 1 58 28 4 IGU H5'' H 4.28 0.01 1 59 28 4 IGU H61 H 10.27 0.01 1 60 28 4 IGU H62 H 6.61 0.01 1 61 28 4 IGU H8 H 8.02 0.01 1 62 28 4 IGU HN1 H 14.36 0.01 1 63 29 5 IGU C1' C 84.7 0.1 1 64 29 5 IGU C3' C 78.4 0.1 1 65 29 5 IGU C4' C 86.6 0.1 1 66 29 5 IGU C8 C 140.4 0.1 1 67 29 5 IGU H1' H 5.72 0.01 1 68 29 5 IGU H2' H 2.69 0.01 1 69 29 5 IGU H2'' H 2.81 0.01 1 70 29 5 IGU H3' H 5.07 0.01 1 71 29 5 IGU H4' H 4.7 0.01 1 72 29 5 IGU H5' H 4.04 0.01 1 73 29 5 IGU H5'' H 4.24 0.01 1 74 29 5 IGU H61 H 10.36 0.01 1 75 29 5 IGU H62 H 7.08 0.01 1 76 29 5 IGU H8 H 8.09 0.01 1 77 29 5 IGU HN1 H 13.7 0.01 1 78 30 6 DT H1' H 5.96 0.01 1 79 30 6 DT H2' H 2.16 0.01 1 80 30 6 DT H3' H 4.46 0.01 1 81 30 6 DT H4' H 4.04 0.01 1 82 30 6 DT H5' H 4.18 0.01 1 83 30 6 DT H5'' H 4.06 0.01 1 84 30 6 DT H6 H 7.48 0.01 1 85 30 6 DT H71 H 1.65 0.01 1 86 30 6 DT H72 H 1.65 0.01 1 87 30 6 DT H73 H 1.65 0.01 1 88 30 6 DT C1' C 87.2 0.1 1 89 30 6 DT C3' C 73 0.1 1 90 30 6 DT C4' C 87.6 0.1 1 91 30 6 DT C5' C 67.8 0.1 1 92 30 6 DT C6 C 139.6 0.1 1 stop_ save_