data_15860 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of modified DNA containing imidazole nucleosides at acidic, neutral and basic pH ; _BMRB_accession_number 15860 _BMRB_flat_file_name bmr15860.str _Entry_type original _Submission_date 2008-07-04 _Accession_date 2008-07-04 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'This entry corresponds to the PDB IDs of 2K67, 2K68, 2K69 (codes of RCSB100726 RCSB100727, RCSB100728).' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Johannsen Silke . . 2 Boehme Dominik . . 3 Duepre Nicole . . 4 Mueller Jens . . 5 Sigel Roland 'K. O.' . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 502 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-07-15 update BMRB 'update DNA residue label to two-letter code' 2009-10-12 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure at different pHs of a DNA hairpin containing artificial nucleotides' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Johannsen Silke . . 2 Boehme Dominik . . 3 Duepre Nicole . . 4 Mueller Jens . . 5 Sigel Roland 'K. O.' . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 5'-D(*DTP*DTP*DAP*DAP*DTP*DTP*DTP*(D33)*(D33)*(D33)*DAP*DAP*DAP*DTP*DTP*DAP*DA)-3' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label DNA_17-mer $DNA_17-mer 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_17-mer _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common DNA_17-mer _Molecular_mass 5021.597 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 17 _Mol_residue_sequence TTAATTTXXXAAATTAA loop_ _Residue_seq_code _Residue_label 1 DT 2 DT 3 DA 4 DA 5 DT 6 DT 7 DT 8 D33 9 D33 10 D33 11 DA 12 DA 13 DA 14 DT 15 DT 16 DA 17 DA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_D33 _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-1H-imidazole _BMRB_code . _PDB_code D33 _Standard_residue_derivative D33 _Molecular_mass 264.140 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Feb 15 19:27:42 2008 Given name as: 2'-DEOXYIMIDAZOLENUCLEOSIDE-5'-MONOPHOSPHATE ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons O5' O5' O N 0 . ? C5' C5' C N 0 . ? C4' C4' C R 0 . ? O4' O4' O N 0 . ? C3' C3' C R 0 . ? O3' O3' O N 0 . ? C2' C2' C N 0 . ? C1' C1' C S 0 . ? H5'1 H5'1 H N 0 . ? H5'2 H5'2 H N 0 . ? H4' H4' H N 0 . ? H3' H3' H N 0 . ? HO'3 HO'3 H N 0 . ? H2'1 H2'1 H N 0 . ? H2'2 H2'2 H N 0 . ? H1' H1' H N 0 . ? N1 N1 N N 0 . ? C2 C2 C N 0 . ? H2 H2 H N 0 . ? N3 N3 N N 0 . ? C4 C4 C N 0 . ? H4 H4 H N 0 . ? C5 C5 C N 0 . ? H5 H5 H N 0 . ? P P P N 0 . ? O1P O1P O N 0 . ? H1P H1P H N 0 . ? O2P O2P O N 0 . ? H2P H2P H N 0 . ? O3P O3P O N 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 SING O5' C5' ? ? SING O5' P ? ? SING C5' C4' ? ? SING C5' H5'1 ? ? SING C5' H5'2 ? ? SING C4' O4' ? ? SING C4' C3' ? ? SING C4' H4' ? ? SING O4' C1' ? ? SING C3' O3' ? ? SING C3' C2' ? ? SING C3' H3' ? ? SING O3' HO'3 ? ? SING C2' H2'1 ? ? SING C2' H2'2 ? ? SING C2' C1' ? ? SING C1' N1 ? ? SING C1' H1' ? ? DOUB N1 C2 ? ? SING N1 C5 ? ? DOUB C2 N3 ? ? SING C2 H2 ? ? SING N3 C4 ? ? DOUB C4 C5 ? ? SING C4 H4 ? ? DOUB C5 H5 ? ? SING P O1P ? ? SING P O2P ? ? SING P O3P ? ? SING O1P H1P ? ? SING O2P H2P ? ? 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_17-mer . . . . . . 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_17-mer '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_17-mer 0.2-0.8 mM 'natural abundance' 'sodium perchlorate' 120 mM '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_17-mer 0.2-0.8 mM 'natural abundance' 'sodium perchlorate' 120 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version '1.3, 2.0, 2.1' loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.1 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Vendor _Address _Electronic_address 'Guntert, Braun and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version 2.15 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details 'equipped with a CRYO TXI with an actively shielded z-gradient coil' 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-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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 temperature 298 . K pD 4.7 . pH pressure 1 . atm 'ionic strength' 0.12 . M stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 278 . K pH 4.7 . pH pressure 1 . atm 'ionic strength' 120 . mM stop_ save_ save_sample_conditions_3 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pD 7.2 . pH pressure 1 . atm 'ionic strength' 0.12 . M stop_ save_ save_sample_conditions_4 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 278 . K pH 7.2 . pH pressure 1 . atm 'ionic strength' 120 . mM stop_ save_ save_sample_conditions_5 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pD 10.2 . pH pressure 1 . atm 'ionic strength' 0.12 . M stop_ save_ save_sample_conditions_6 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 278 . K pH 10.2 . pH pressure 1 . atm 'ionic strength' 120 . mM 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 0.00 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '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_17-mer _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 5.927 0.001 1 2 1 1 DT H2' H 2.044 0.002 1 3 1 1 DT H2'' H 2.416 0.002 1 4 1 1 DT H3' H 4.629 0.002 1 5 1 1 DT H4' H 4.023 0.002 1 6 1 1 DT H5' H 3.659 0.002 1 7 1 1 DT H5'' H 3.658 0.002 1 8 1 1 DT H6 H 7.469 0.002 1 9 1 1 DT H71 H 1.633 0.002 1 10 1 1 DT H72 H 1.633 0.002 1 11 1 1 DT H73 H 1.633 0.002 1 12 2 2 DT H1' H 5.541 0.003 1 13 2 2 DT H2' H 2.032 0.002 1 14 2 2 DT H2'' H 2.331 0.002 1 15 2 2 DT H3' H 4.784 0.003 1 16 2 2 DT H4' H 4.075 0.002 1 17 2 2 DT H5' H 4.011 0.003 1 18 2 2 DT H5'' H 3.952 0.002 1 19 2 2 DT H6 H 7.425 0.002 1 20 2 2 DT H71 H 1.705 0.002 1 21 2 2 DT H72 H 1.705 0.002 1 22 2 2 DT H73 H 1.705 0.002 1 23 3 3 DA H1' H 5.875 0.002 1 24 3 3 DA H2 H 7.043 0.002 1 25 3 3 DA H2' H 2.759 0.003 1 26 3 3 DA H2'' H 2.861 0.003 1 27 3 3 DA H3' H 4.995 0.002 1 28 3 3 DA H4' H 4.361 0.002 1 29 3 3 DA H5' H 4.016 0.002 1 30 3 3 DA H5'' H 4.076 0.003 1 31 3 3 DA H8 H 8.257 0.002 1 32 4 4 DA H1' H 6.147 0.002 1 33 4 4 DA H2 H 7.587 0.001 1 34 4 4 DA H2' H 2.566 0.001 1 35 4 4 DA H2'' H 2.857 0.002 1 36 4 4 DA H3' H 4.952 0.002 1 37 4 4 DA H4' H 4.431 0.003 1 38 4 4 DA H5' H 4.197 0.002 1 39 4 4 DA H5'' H 4.217 0.002 1 40 4 4 DA H8 H 8.150 0.002 1 41 5 5 DT H1' H 5.859 0.002 1 42 5 5 DT H2' H 1.975 0.003 1 43 5 5 DT H2'' H 2.490 0.002 1 44 5 5 DT H3' H 4.759 0.002 1 45 5 5 DT H4' H 4.129 0.002 1 46 5 5 DT H5' H 4.087 0.002 1 47 5 5 DT H5'' H 4.245 0.003 1 48 5 5 DT H6 H 7.113 0.002 1 49 5 5 DT H71 H 1.260 0.003 1 50 5 5 DT H72 H 1.260 0.003 1 51 5 5 DT H73 H 1.260 0.003 1 52 6 6 DT H1' H 6.073 0.002 1 53 6 6 DT H2' H 2.081 0.003 1 54 6 6 DT H2'' H 2.495 0.002 1 55 6 6 DT H3' H 4.812 0.002 1 56 6 6 DT H4' H 4.135 0.003 1 57 6 6 DT H5' H 4.152 0.003 1 58 6 6 DT H5'' H 4.040 0.003 1 59 6 6 DT H6 H 7.389 0.002 1 60 6 6 DT H71 H 1.517 0.002 1 61 6 6 DT H72 H 1.517 0.002 1 62 6 6 DT H73 H 1.517 0.002 1 63 7 7 DT H1' H 5.966 0.002 1 64 7 7 DT H2' H 2.094 0.002 1 65 7 7 DT H2'' H 2.189 0.002 1 66 7 7 DT H3' H 4.843 0.002 1 67 7 7 DT H4' H 4.195 0.002 1 68 7 7 DT H5' H 4.139 0.003 1 69 7 7 DT H5'' H 4.039 0.004 1 70 7 7 DT H6 H 7.283 0.002 1 71 7 7 DT H71 H 1.471 0.002 1 72 7 7 DT H72 H 1.471 0.002 1 73 7 7 DT H73 H 1.471 0.002 1 74 8 8 D33 H1' H 6.349 0.002 1 75 8 8 D33 H2 H 8.960 0.002 1 76 8 8 D33 H2'1 H 2.585 0.003 1 77 8 8 D33 H2'2 H 2.741 0.003 1 78 8 8 D33 H4 H 7.667 0.002 1 79 8 8 D33 H4' H 4.433 0.001 1 80 8 8 D33 H5 H 7.751 0.002 1 81 8 8 D33 H5'1 H 4.107 0.002 1 82 8 8 D33 H5'2 H 4.128 0.003 1 83 9 9 D33 H1' H 5.776 0.002 1 84 9 9 D33 H2 H 8.701 0.001 1 85 9 9 D33 H2'1 H 2.183 0.002 1 86 9 9 D33 H2'2 H 2.376 0.002 1 87 9 9 D33 H3' H 4.629 0.001 1 88 9 9 D33 H4 H 7.404 0.002 1 89 9 9 D33 H4' H 3.651 0.002 1 90 9 9 D33 H5 H 7.453 0.002 1 91 9 9 D33 H5'1 H 3.878 0.002 1 92 9 9 D33 H5'2 H 3.755 0.002 1 93 10 10 D33 H1' H 5.774 0.002 1 94 10 10 D33 H2 H 8.579 0.002 1 95 10 10 D33 H2'1 H 2.134 0.002 1 96 10 10 D33 H2'2 H 2.406 0.002 1 97 10 10 D33 H3' H 4.546 0.002 1 98 10 10 D33 H4 H 7.305 0.002 1 99 10 10 D33 H4' H 3.560 0.001 1 100 10 10 D33 H5 H 7.350 0.001 1 101 10 10 D33 H5'1 H 2.837 0.002 1 102 10 10 D33 H5'2 H 3.353 0.002 1 103 11 11 DA H1' H 5.869 0.003 1 104 11 11 DA H2 H 7.448 0.002 1 105 11 11 DA H2' H 2.793 0.002 1 106 11 11 DA H2'' H 2.932 0.003 1 107 11 11 DA H3' H 4.819 0.002 1 108 11 11 DA H4' H 4.291 0.003 1 109 11 11 DA H5' H 3.963 0.002 1 110 11 11 DA H5'' H 3.828 0.002 1 111 11 11 DA H8 H 8.176 0.002 1 112 12 12 DA H1' H 5.869 0.003 1 113 12 12 DA H2 H 7.120 0.002 1 114 12 12 DA H2' H 2.645 0.003 1 115 12 12 DA H2'' H 2.819 0.002 1 116 12 12 DA H3' H 4.982 0.001 1 117 12 12 DA H4' H 4.375 0.002 1 118 12 12 DA H5' H 4.140 0.000 1 119 12 12 DA H5'' H 4.134 0.002 1 120 12 12 DA H8 H 8.091 0.002 1 121 13 13 DA H1' H 6.116 0.002 1 122 13 13 DA H2 H 7.603 0.002 1 123 13 13 DA H2' H 2.505 0.002 1 124 13 13 DA H2'' H 2.843 0.002 1 125 13 13 DA H3' H 4.924 0.002 1 126 13 13 DA H4' H 4.250 0.002 1 127 13 13 DA H5' H 4.058 0.002 1 128 13 13 DA H5'' H 4.130 0.002 1 129 13 13 DA H8 H 8.058 0.003 1 130 14 14 DT H1' H 5.826 0.002 1 131 14 14 DT H2' H 1.861 0.003 1 132 14 14 DT H2'' H 2.414 0.002 1 133 14 14 DT H3' H 4.764 0.001 1 134 14 14 DT H4' H 4.135 0.002 1 135 14 14 DT H5' H 4.105 0.002 1 136 14 14 DT H5'' H 4.270 0.002 1 137 14 14 DT H6 H 7.052 0.003 1 138 14 14 DT H71 H 1.206 0.002 1 139 14 14 DT H72 H 1.206 0.002 1 140 14 14 DT H73 H 1.206 0.002 1 141 15 15 DT H1' H 5.645 0.002 1 142 15 15 DT H2' H 1.797 0.002 1 143 15 15 DT H2'' H 2.201 0.003 1 144 15 15 DT H3' H 4.766 0.001 1 145 15 15 DT H4' H 4.024 0.002 1 146 15 15 DT H5' H 3.989 0.003 1 147 15 15 DT H5'' H 4.043 0.002 1 148 15 15 DT H6 H 7.179 0.002 1 149 15 15 DT H71 H 1.542 0.002 1 150 15 15 DT H72 H 1.542 0.002 1 151 15 15 DT H73 H 1.542 0.002 1 152 16 16 DA H1' H 5.892 0.003 1 153 16 16 DA H2 H 7.368 0.001 1 154 16 16 DA H2' H 2.576 0.002 1 155 16 16 DA H2'' H 2.647 0.002 1 156 16 16 DA H3' H 4.916 0.002 1 157 16 16 DA H4' H 4.244 0.001 1 158 16 16 DA H5' H 4.017 0.002 1 159 16 16 DA H5'' H 3.956 0.002 1 160 16 16 DA H8 H 8.038 0.002 1 161 17 17 DA H1' H 6.140 0.002 1 162 17 17 DA H2 H 7.723 0.002 1 163 17 17 DA H2' H 2.523 0.002 1 164 17 17 DA H2'' H 2.307 0.002 1 165 17 17 DA H3' H 4.611 0.001 1 166 17 17 DA H4' H 4.128 0.002 1 167 17 17 DA H5' H 4.170 0.002 1 168 17 17 DA H5'' H 4.066 0.002 1 169 17 17 DA H8 H 8.057 0.002 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_3 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name DNA_17-mer _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 5.938 0.002 1 2 1 1 DT H2' H 2.052 0.002 1 3 1 1 DT H2'' H 2.440 0.003 1 4 1 1 DT H3' H 4.644 0.003 1 5 1 1 DT H4' H 4.033 0.002 1 6 1 1 DT H5' H 3.668 0.001 1 7 1 1 DT H5'' H 3.668 0.001 1 8 1 1 DT H6 H 7.490 0.002 1 9 1 1 DT H71 H 1.645 0.002 1 10 1 1 DT H72 H 1.645 0.002 1 11 1 1 DT H73 H 1.645 0.002 1 12 2 2 DT H1' H 5.575 0.002 1 13 2 2 DT H2' H 2.061 0.002 1 14 2 2 DT H2'' H 2.366 0.003 1 15 2 2 DT H3' H 4.804 0.002 1 16 2 2 DT H4' H 4.086 0.001 1 17 2 2 DT H5' H 4.024 0.002 1 18 2 2 DT H5'' H 3.970 0.003 1 19 2 2 DT H6 H 7.441 0.001 1 20 2 2 DT H71 H 1.716 0.003 1 21 2 2 DT H72 H 1.716 0.003 1 22 2 2 DT H73 H 1.716 0.003 1 23 3 3 DA H1' H 5.891 0.003 1 24 3 3 DA H2 H 7.007 0.001 1 25 3 3 DA H2' H 2.758 0.002 1 26 3 3 DA H2'' H 2.869 0.002 1 27 3 3 DA H3' H 5.004 0.001 1 28 3 3 DA H4' H 4.367 0.002 1 29 3 3 DA H5' H 4.030 0.003 1 30 3 3 DA H5'' H 4.094 0.002 1 31 3 3 DA H8 H 8.266 0.001 1 32 4 4 DA H1' H 6.154 0.002 1 33 4 4 DA H2 H 7.581 0.003 1 34 4 4 DA H2' H 2.560 0.002 1 35 4 4 DA H2'' H 2.863 0.003 1 36 4 4 DA H3' H 4.950 0.001 1 37 4 4 DA H4' H 4.438 0.001 1 38 4 4 DA H5' H 4.205 0.001 1 39 4 4 DA H5'' H 4.226 0.002 1 40 4 4 DA H8 H 8.143 0.002 1 41 5 5 DT H1' H 5.866 0.002 1 42 5 5 DT H2' H 1.959 0.001 1 43 5 5 DT H2'' H 2.488 0.002 1 44 5 5 DT H3' H 4.772 0.002 1 45 5 5 DT H4' H 4.138 0.001 1 46 5 5 DT H5' H 4.104 0.001 1 47 5 5 DT H5'' H 4.255 0.002 1 48 5 5 DT H6 H 7.113 0.002 1 49 5 5 DT H71 H 1.260 0.002 1 50 5 5 DT H72 H 1.260 0.002 1 51 5 5 DT H73 H 1.260 0.002 1 52 6 6 DT H1' H 6.066 0.002 1 53 6 6 DT H2' H 2.044 0.002 1 54 6 6 DT H2'' H 2.478 0.002 1 55 6 6 DT H3' H 4.820 0.002 1 56 6 6 DT H4' H 4.119 0.001 1 57 6 6 DT H5' H 4.157 0.001 1 58 6 6 DT H5'' H 4.039 0.002 1 59 6 6 DT H6 H 7.377 0.001 1 60 6 6 DT H71 H 1.541 0.002 1 61 6 6 DT H72 H 1.541 0.002 1 62 6 6 DT H73 H 1.541 0.002 1 63 7 7 DT H1' H 6.009 0.002 1 64 7 7 DT H2' H 2.090 0.002 1 65 7 7 DT H2'' H 2.229 0.002 1 66 7 7 DT H3' H 4.834 0.003 1 67 7 7 DT H4' H 4.178 0.001 1 68 7 7 DT H5' H 4.117 0.001 1 69 7 7 DT H5'' H 4.032 0.002 1 70 7 7 DT H6 H 7.232 0.002 1 71 7 7 DT H71 H 1.528 0.002 1 72 7 7 DT H72 H 1.528 0.002 1 73 7 7 DT H73 H 1.528 0.002 1 74 8 8 D33 H1' H 6.162 0.002 1 75 8 8 D33 H2'1 H 2.414 0.003 1 76 8 8 D33 H2'2 H 2.570 0.002 1 77 8 8 D33 H4' H 4.333 0.002 1 78 8 8 D33 H5 H 7.488 0.001 1 79 8 8 D33 H5'2 H 4.034 0.002 1 80 9 9 D33 H1' H 5.432 0.002 1 81 9 9 D33 H2'1 H 1.963 0.002 1 82 9 9 D33 H2'2 H 2.099 0.002 1 83 9 9 D33 H3' H 4.508 0.002 1 84 9 9 D33 H4 H 6.908 0.002 1 85 9 9 D33 H4' H 3.687 0.002 1 86 9 9 D33 H5 H 6.960 0.001 1 87 9 9 D33 H5'1 H 3.780 0.002 1 88 9 9 D33 H5'2 H 3.688 0.001 1 89 10 10 D33 H1' H 5.573 0.002 1 90 10 10 D33 H2'1 H 2.092 0.001 1 91 10 10 D33 H2'2 H 2.218 0.001 1 92 10 10 D33 H3' H 4.513 0.002 1 93 10 10 D33 H4 H 6.820 0.001 1 94 10 10 D33 H4' H 3.223 0.001 1 95 10 10 D33 H5 H 7.073 0.001 1 96 10 10 D33 H5'1 H 2.886 0.001 1 97 10 10 D33 H5'2 H 3.401 0.002 1 98 11 11 DA H1' H 5.832 0.002 1 99 11 11 DA H2 H 7.412 0.001 1 100 11 11 DA H2' H 2.793 0.002 1 101 11 11 DA H2'' H 2.939 0.002 1 102 11 11 DA H3' H 4.833 0.001 1 103 11 11 DA H4' H 4.295 0.002 1 104 11 11 DA H5' H 3.938 0.002 1 105 11 11 DA H5'' H 3.835 0.002 1 106 11 11 DA H8 H 8.213 0.002 1 107 12 12 DA H1' H 5.841 0.002 1 108 12 12 DA H2 H 7.130 0.002 1 109 12 12 DA H2' H 2.649 0.001 1 110 12 12 DA H2'' H 2.817 0.002 1 111 12 12 DA H3' H 4.983 0.003 1 112 12 12 DA H4' H 4.375 0.002 1 113 12 12 DA H5' H 4.143 0.001 1 114 12 12 DA H5'' H 4.129 0.001 1 115 12 12 DA H8 H 8.099 0.002 1 116 13 13 DA H1' H 6.133 0.002 1 117 13 13 DA H2 H 7.615 0.001 1 118 13 13 DA H2' H 2.521 0.001 1 119 13 13 DA H2'' H 2.842 0.002 1 120 13 13 DA H3' H 4.930 0.002 1 121 13 13 DA H4' H 4.242 0.001 1 122 13 13 DA H5' H 4.079 0.001 1 123 13 13 DA H5'' H 4.122 0.002 1 124 13 13 DA H8 H 8.079 0.002 1 125 14 14 DT H1' H 5.817 0.002 1 126 14 14 DT H2' H 1.852 0.002 1 127 14 14 DT H2'' H 2.409 0.002 1 128 14 14 DT H3' H 4.762 0.002 1 129 14 14 DT H4' H 4.128 0.002 1 130 14 14 DT H5' H 4.106 0.002 1 131 14 14 DT H5'' H 4.268 0.001 1 132 14 14 DT H6 H 7.052 0.002 1 133 14 14 DT H71 H 1.226 0.002 1 134 14 14 DT H72 H 1.226 0.002 1 135 14 14 DT H73 H 1.226 0.002 1 136 15 15 DT H1' H 5.628 0.002 1 137 15 15 DT H2' H 1.782 0.003 1 138 15 15 DT H2'' H 2.195 0.002 1 139 15 15 DT H3' H 4.763 0.001 1 140 15 15 DT H4' H 4.021 0.002 1 141 15 15 DT H5' H 3.991 0.002 1 142 15 15 DT H5'' H 4.044 0.001 1 143 15 15 DT H6 H 7.178 0.001 1 144 15 15 DT H71 H 1.551 0.002 1 145 15 15 DT H72 H 1.551 0.002 1 146 15 15 DT H73 H 1.551 0.002 1 147 16 16 DA H1' H 5.867 0.003 1 148 16 16 DA H2 H 7.282 0.002 1 149 16 16 DA H2' H 2.571 0.003 1 150 16 16 DA H2'' H 2.676 0.003 1 151 16 16 DA H3' H 4.926 0.001 1 152 16 16 DA H4' H 4.275 0.002 1 153 16 16 DA H5' H 4.038 0.002 1 154 16 16 DA H5'' H 3.982 0.003 1 155 16 16 DA H8 H 8.031 0.002 1 156 17 17 DA H1' H 6.121 0.002 1 157 17 17 DA H2 H 7.640 0.002 1 158 17 17 DA H2' H 2.485 0.002 1 159 17 17 DA H2'' H 2.283 0.002 1 160 17 17 DA H3' H 4.599 0.003 1 161 17 17 DA H4' H 4.130 0.002 1 162 17 17 DA H5' H 4.184 0.003 1 163 17 17 DA H5'' H 4.058 0.002 1 164 17 17 DA H8 H 8.011 0.002 1 stop_ save_ save_assigned_chem_shift_list_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_5 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name DNA_17-mer _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 5.927 0.001 1 2 1 1 DT H2' H 2.044 0.002 1 3 1 1 DT H2'' H 2.416 0.002 1 4 1 1 DT H3' H 4.629 0.002 1 5 1 1 DT H4' H 4.023 0.002 1 6 1 1 DT H5' H 3.659 0.002 1 7 1 1 DT H5'' H 3.658 0.002 1 8 1 1 DT H6 H 7.469 0.002 1 9 1 1 DT H71 H 1.633 0.002 1 10 1 1 DT H72 H 1.633 0.002 1 11 1 1 DT H73 H 1.633 0.002 1 12 2 2 DT H1' H 5.541 0.003 1 13 2 2 DT H2' H 2.032 0.002 1 14 2 2 DT H2'' H 2.331 0.002 1 15 2 2 DT H3' H 4.784 0.003 1 16 2 2 DT H4' H 4.075 0.002 1 17 2 2 DT H5' H 4.011 0.003 1 18 2 2 DT H5'' H 3.952 0.002 1 19 2 2 DT H6 H 7.425 0.002 1 20 2 2 DT H71 H 1.705 0.002 1 21 2 2 DT H72 H 1.705 0.002 1 22 2 2 DT H73 H 1.705 0.002 1 23 3 3 DA H1' H 5.875 0.002 1 24 3 3 DA H2 H 7.043 0.002 1 25 3 3 DA H2' H 2.759 0.003 1 26 3 3 DA H2'' H 2.861 0.003 1 27 3 3 DA H3' H 4.995 0.002 1 28 3 3 DA H4' H 4.361 0.002 1 29 3 3 DA H5' H 4.016 0.002 1 30 3 3 DA H5'' H 4.076 0.003 1 31 3 3 DA H8 H 8.257 0.002 1 32 4 4 DA H1' H 6.147 0.002 1 33 4 4 DA H2 H 7.587 0.001 1 34 4 4 DA H2' H 2.566 0.001 1 35 4 4 DA H2'' H 2.857 0.002 1 36 4 4 DA H3' H 4.952 0.002 1 37 4 4 DA H4' H 4.431 0.003 1 38 4 4 DA H5' H 4.197 0.002 1 39 4 4 DA H5'' H 4.217 0.002 1 40 4 4 DA H8 H 8.150 0.002 1 41 5 5 DT H1' H 5.859 0.002 1 42 5 5 DT H2' H 1.975 0.003 1 43 5 5 DT H2'' H 2.490 0.002 1 44 5 5 DT H3' H 4.759 0.002 1 45 5 5 DT H4' H 4.129 0.002 1 46 5 5 DT H5' H 4.087 0.002 1 47 5 5 DT H5'' H 4.245 0.003 1 48 5 5 DT H6 H 7.113 0.002 1 49 5 5 DT H71 H 1.260 0.003 1 50 5 5 DT H72 H 1.260 0.003 1 51 5 5 DT H73 H 1.260 0.003 1 52 6 6 DT H1' H 6.073 0.002 1 53 6 6 DT H2' H 2.081 0.003 1 54 6 6 DT H2'' H 2.495 0.002 1 55 6 6 DT H3' H 4.812 0.002 1 56 6 6 DT H4' H 4.135 0.003 1 57 6 6 DT H5' H 4.152 0.003 1 58 6 6 DT H5'' H 4.040 0.003 1 59 6 6 DT H6 H 7.389 0.002 1 60 6 6 DT H71 H 1.517 0.002 1 61 6 6 DT H72 H 1.517 0.002 1 62 6 6 DT H73 H 1.517 0.002 1 63 7 7 DT H1' H 5.966 0.002 1 64 7 7 DT H2' H 2.094 0.002 1 65 7 7 DT H2'' H 2.189 0.002 1 66 7 7 DT H3' H 4.843 0.002 1 67 7 7 DT H4' H 4.195 0.002 1 68 7 7 DT H5' H 4.139 0.003 1 69 7 7 DT H5'' H 4.039 0.004 1 70 7 7 DT H6 H 7.283 0.002 1 71 7 7 DT H71 H 1.471 0.002 1 72 7 7 DT H72 H 1.471 0.002 1 73 7 7 DT H73 H 1.471 0.002 1 74 8 8 D33 H1' H 6.349 0.002 1 75 8 8 D33 H2 H 8.960 0.002 1 76 8 8 D33 H2'1 H 2.585 0.003 1 77 8 8 D33 H2'2 H 2.741 0.003 1 78 8 8 D33 H4 H 7.667 0.002 1 79 8 8 D33 H4' H 4.433 0.001 1 80 8 8 D33 H5 H 7.751 0.002 1 81 8 8 D33 H5'1 H 4.107 0.002 1 82 8 8 D33 H5'2 H 4.128 0.003 1 83 9 9 D33 H1' H 5.776 0.002 1 84 9 9 D33 H2 H 8.701 0.001 1 85 9 9 D33 H2'1 H 2.183 0.002 1 86 9 9 D33 H2'2 H 2.376 0.002 1 87 9 9 D33 H3' H 4.629 0.001 1 88 9 9 D33 H4 H 7.404 0.002 1 89 9 9 D33 H4' H 3.651 0.002 1 90 9 9 D33 H5 H 7.453 0.002 1 91 9 9 D33 H5'1 H 3.878 0.002 1 92 9 9 D33 H5'2 H 3.755 0.002 1 93 10 10 D33 H1' H 5.774 0.002 1 94 10 10 D33 H2 H 8.579 0.002 1 95 10 10 D33 H2'1 H 2.134 0.002 1 96 10 10 D33 H2'2 H 2.406 0.002 1 97 10 10 D33 H3' H 4.546 0.002 1 98 10 10 D33 H4 H 7.305 0.002 1 99 10 10 D33 H4' H 3.560 0.001 1 100 10 10 D33 H5 H 7.350 0.001 1 101 10 10 D33 H5'1 H 2.837 0.002 1 102 10 10 D33 H5'2 H 3.353 0.002 1 103 11 11 DA H1' H 5.869 0.003 1 104 11 11 DA H2 H 7.448 0.002 1 105 11 11 DA H2' H 2.793 0.002 1 106 11 11 DA H2'' H 2.932 0.003 1 107 11 11 DA H3' H 4.819 0.002 1 108 11 11 DA H4' H 4.291 0.003 1 109 11 11 DA H5' H 3.963 0.002 1 110 11 11 DA H5'' H 3.828 0.002 1 111 11 11 DA H8 H 8.176 0.002 1 112 12 12 DA H1' H 5.869 0.003 1 113 12 12 DA H2 H 7.120 0.002 1 114 12 12 DA H2' H 2.645 0.003 1 115 12 12 DA H2'' H 2.819 0.002 1 116 12 12 DA H3' H 4.982 0.001 1 117 12 12 DA H4' H 4.375 0.002 1 118 12 12 DA H5' H 4.140 0.000 1 119 12 12 DA H5'' H 4.134 0.002 1 120 12 12 DA H8 H 8.091 0.002 1 121 13 13 DA H1' H 6.116 0.002 1 122 13 13 DA H2 H 7.603 0.002 1 123 13 13 DA H2' H 2.505 0.002 1 124 13 13 DA H2'' H 2.843 0.002 1 125 13 13 DA H3' H 4.924 0.002 1 126 13 13 DA H4' H 4.250 0.002 1 127 13 13 DA H5' H 4.058 0.002 1 128 13 13 DA H5'' H 4.130 0.002 1 129 13 13 DA H8 H 8.058 0.003 1 130 14 14 DT H1' H 5.826 0.002 1 131 14 14 DT H2' H 1.861 0.003 1 132 14 14 DT H2'' H 2.414 0.002 1 133 14 14 DT H3' H 4.764 0.001 1 134 14 14 DT H4' H 4.135 0.002 1 135 14 14 DT H5' H 4.105 0.002 1 136 14 14 DT H5'' H 4.270 0.002 1 137 14 14 DT H6 H 7.052 0.003 1 138 14 14 DT H71 H 1.206 0.002 1 139 14 14 DT H72 H 1.206 0.002 1 140 14 14 DT H73 H 1.206 0.002 1 141 15 15 DT H1' H 5.645 0.002 1 142 15 15 DT H2' H 1.797 0.002 1 143 15 15 DT H2'' H 2.201 0.003 1 144 15 15 DT H3' H 4.766 0.001 1 145 15 15 DT H4' H 4.024 0.002 1 146 15 15 DT H5' H 3.989 0.003 1 147 15 15 DT H5'' H 4.043 0.002 1 148 15 15 DT H6 H 7.179 0.002 1 149 15 15 DT H71 H 1.542 0.002 1 150 15 15 DT H72 H 1.542 0.002 1 151 15 15 DT H73 H 1.542 0.002 1 152 16 16 DA H1' H 5.892 0.003 1 153 16 16 DA H2 H 7.368 0.001 1 154 16 16 DA H2' H 2.576 0.002 1 155 16 16 DA H2'' H 2.647 0.002 1 156 16 16 DA H3' H 4.916 0.002 1 157 16 16 DA H4' H 4.244 0.001 1 158 16 16 DA H5' H 4.017 0.002 1 159 16 16 DA H5'' H 3.956 0.002 1 160 16 16 DA H8 H 8.038 0.002 1 161 17 17 DA H1' H 6.140 0.002 1 162 17 17 DA H2 H 7.723 0.002 1 163 17 17 DA H2' H 2.523 0.002 1 164 17 17 DA H2'' H 2.307 0.002 1 165 17 17 DA H3' H 4.611 0.001 1 166 17 17 DA H4' H 4.128 0.002 1 167 17 17 DA H5' H 4.170 0.002 1 168 17 17 DA H5'' H 4.066 0.002 1 169 17 17 DA H8 H 8.057 0.002 1 stop_ save_