data_34276 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Tc-DNA/RNA duplex ; _BMRB_accession_number 34276 _BMRB_flat_file_name bmr34276.str _Entry_type original _Submission_date 2018-05-28 _Accession_date 2018-05-28 _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 Istrate A. . . 2 Johannsen S. . . 3 Istrate A. . . 4 Sigel R. K.O. . 5 Leumann C. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 228 "13C chemical shifts" 121 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-08-06 update BMRB 'update entry citation' 2018-06-07 original author 'original release' stop_ _Original_release_date 2018-06-04 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR solution structure of tricyclo-DNA containing duplexes: insight into enhanced thermal stability and nuclease resistance ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30916334 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Istrate A. . . 2 Johannsen S. . . 3 Istrate A. . . 4 Sigel R. K.O. . 5 Leumann C. . . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_name_full 'Nucleic acids research' _Journal_volume 47 _Journal_issue 9 _Journal_ISSN 1362-4962 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4872 _Page_last 4882 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Tc-DNA/RNA duplex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common entity_1 _Molecular_mass 3432.555 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 10 _Mol_residue_sequence ; XXXXXXXXAX ; loop_ _Residue_seq_code _Residue_label 1 TCJ 2 EAN 3 TCJ 4 F4Q 5 F4Q 6 TCJ 7 EAN 8 EAN 9 TCY 10 TCJ stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common entity_2 _Molecular_mass 3240.012 _Mol_thiol_state 'not present' _Details . _Residue_count 10 _Mol_residue_sequence ; GUAAGCCGAG ; loop_ _Residue_seq_code _Residue_label 1 G 2 U 3 A 4 A 5 G 6 C 7 C 8 G 9 A 10 G stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_EAN _Saveframe_category polymer_residue _Mol_type 'DNA LINKING' _Name_common ; [(1~{S},2~{R},4~{R},6~{S},8~{R})-8-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-6-oxidanyl-9-oxatricyclo[4.3.0.0^{2,4}]nonan-2-yl] dihydrogen phosphate ; _BMRB_code EAN _PDB_code EAN _Standard_residue_derivative . _Molecular_mass 360.256 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C7 C7 C . 0 . ? C6 C6 C . 0 . ? C5 C5 C . 0 . ? C4 C4 C . 0 . ? C2 C2 C . 0 . ? P P P . 0 . ? O1P O1P O . 0 . ? O2P O2P O . 0 . ? O5' O5' O . 0 . ? C5' C5' C . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? C1' C1' C . 0 . ? N1 N1 N . 0 . ? O4 O4 O . 0 . ? N3 N3 N . 0 . ? O2 O2 O . 0 . ? C3' C3' C . 0 . ? C2' C2' C . 0 . ? C7' C7' C . 0 . ? C6' C6' C . 0 . ? C8' C8' C . 0 . ? O3' O3' O . 0 . ? O3P O3P O . 0 . ? H73 H73 H . 0 . ? H71 H71 H . 0 . ? H72 H72 H . 0 . ? H6 H6 H . 0 . ? H1 H1 H . 0 . ? H4' H4' H . 0 . ? H1' H1' H . 0 . ? H3 H3 H . 0 . ? H2' H2' H . 0 . ? H2'' H2'' H . 0 . ? H7' H7' H . 0 . ? H7'' H7'' H . 0 . ? H6' H6' H . 0 . ? H8' H8' H . 0 . ? H8'' H8'' H . 0 . ? H2 H2 H . 0 . ? H4 H4 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 O2 C2 ? ? DOUB O1P P ? ? SING O4' C1' ? ? SING O4' C4' ? ? SING C2 N3 ? ? SING C2 N1 ? ? SING C1' N1 ? ? SING C1' C2' ? ? SING N3 C4 ? ? SING N1 C6 ? ? SING P O5' ? ? SING P O2P ? ? DOUB C4 O4 ? ? SING C4 C5 ? ? DOUB C6 C5 ? ? SING C5 C7 ? ? SING C4' C5' ? ? SING C4' C3' ? ? SING O5' C5' ? ? SING C2' C3' ? ? SING C5' C6' ? ? SING C5' C8' ? ? SING C3' O3' ? ? SING C3' C7' ? ? SING C6' C8' ? ? SING C6' C7' ? ? SING P O3P ? ? SING C7 H73 ? ? SING C7 H71 ? ? SING C7 H72 ? ? SING C6 H6 ? ? SING O2P H1 ? ? SING C4' H4' ? ? SING C1' H1' ? ? SING N3 H3 ? ? SING C2' H2' ? ? SING C2' H2'' ? ? SING C7' H7' ? ? SING C7' H7'' ? ? SING C6' H6' ? ? SING C8' H8' ? ? SING C8' H8'' ? ? SING O3' H2 ? ? SING O3P H4 ? ? stop_ save_ save_chem_comp_F4Q _Saveframe_category polymer_residue _Mol_type 'DNA LINKING' _Name_common ; [(1~{S},2~{R},4~{R},6~{S},8~{R})-8-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-6-oxidanyl-9-oxatricyclo[4.3.0.0^{2,4}]nonan-2-yl] dihydrogen phosphate ; _BMRB_code F4Q _PDB_code F4Q _Standard_residue_derivative . _Molecular_mass 385.269 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C8 C8 C . 0 . ? C2 C2 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? P P P . 0 . ? O1P O1P O . 0 . ? O2P O2P O . 0 . ? O5' O5' O . 0 . ? C5' C5' C . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? C1' C1' C . 0 . ? N9 N9 N . 0 . ? N7 N7 N . 0 . ? O6 O6 O . 0 . ? N1 N1 N . 0 . ? N2 N2 N . 0 . ? N3 N3 N . 0 . ? C3' C3' C . 0 . ? C2' C2' C . 0 . ? C7' C7' C . 0 . ? C6' C6' C . 0 . ? C8' C8' C . 0 . ? O3' O3' O . 0 . ? H8 H8 H . 0 . ? H3 H3 H . 0 . ? H4' H4' H . 0 . ? H1' H1' H . 0 . ? H1 H1 H . 0 . ? H22 H22 H . 0 . ? H21 H21 H . 0 . ? H2' H2' H . 0 . ? H2'' H2'' H . 0 . ? H7' H7' H . 0 . ? H7'' H7'' H . 0 . ? H6' H6' H . 0 . ? H8' H8' H . 0 . ? H8'' H8'' H . 0 . ? H4 H4 H . 0 . ? OP3 OP3 O . 0 . ? H6 H6 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 O1P P ? ? SING O4' C1' ? ? SING O4' C4' ? ? SING P O2P ? ? SING P O5' ? ? SING C1' N9 ? ? SING C1' C2' ? ? DOUB N3 C2 ? ? SING N3 C4 ? ? SING N2 C2 ? ? SING C2 N1 ? ? SING N9 C4 ? ? SING N9 C8 ? ? DOUB C4 C5 ? ? DOUB C8 N7 ? ? SING N1 C6 ? ? SING C5 C6 ? ? SING C5 N7 ? ? DOUB C6 O6 ? ? SING O5' C5' ? ? SING C4' C5' ? ? SING C4' C3' ? ? SING C2' C3' ? ? SING C5' C6' ? ? SING C5' C8' ? ? SING C3' O3' ? ? SING C3' C7' ? ? SING C6' C8' ? ? SING C6' C7' ? ? SING C8 H8 ? ? SING O2P H3 ? ? SING C4' H4' ? ? SING C1' H1' ? ? SING N1 H1 ? ? SING N2 H22 ? ? SING N2 H21 ? ? SING C2' H2' ? ? SING C2' H2'' ? ? SING C7' H7' ? ? SING C7' H7'' ? ? SING C6' H6' ? ? SING C8' H8' ? ? SING C8' H8'' ? ? SING O3' H4 ? ? SING P OP3 ? ? SING OP3 H6 ? ? stop_ save_ save_chem_comp_TCJ _Saveframe_category polymer_residue _Mol_type 'DNA LINKING' _Name_common ; [(1~{S},2~{R},4~{R},6~{S},8~{R})-8-(4-azanyl-5-methyl-2-oxidanylidene-pyrimidin-1-yl)-6-oxidanyl-9-oxatricyclo[4.3.0.0^{2,4}]nonan-2-yl] dihydrogen phosphate ; _BMRB_code TCJ _PDB_code TCJ _Standard_residue_derivative . _Molecular_mass 359.272 _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 . ? O1P O1P O . 0 . ? O2P O2P O . 0 . ? O5' O5' O . 0 . ? C5' C5' C . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? C1' C1' C . 0 . ? N1 N1 N . 0 . ? C6 C6 C . 0 . ? C5 C5 C . 0 . ? C7 C7 C . 0 . ? C4 C4 C . 0 . ? N4 N4 N . 0 . ? N3 N3 N . 0 . ? C2 C2 C . 0 . ? O2 O2 O . 0 . ? C3' C3' C . 0 . ? C2' C2' C . 0 . ? C7' C7' C . 0 . ? C6' C6' C . 0 . ? C8' C8' C . 0 . ? O3' O3' O . 0 . ? H2 H2 H . 0 . ? H4' H4' H . 0 . ? H1' H1' H . 0 . ? H6 H6 H . 0 . ? H73 H73 H . 0 . ? H71 H71 H . 0 . ? H72 H72 H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? H2' H2' H . 0 . ? H2'' H2'' H . 0 . ? H7' H7' H . 0 . ? H7'' H7'' H . 0 . ? H6' H6' H . 0 . ? H8' H8' H . 0 . ? H8'' H8'' H . 0 . ? H3T H3T H . 0 . ? OP3 OP3 O . 0 . ? H1 H1 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 O2 C2 ? ? SING N3 C2 ? ? DOUB N3 C4 ? ? SING C2 N1 ? ? SING N4 C4 ? ? SING C4 C5 ? ? SING N1 C1' ? ? SING N1 C6 ? ? SING C1' O4' ? ? SING C1' C2' ? ? DOUB C5 C6 ? ? SING C5 C7 ? ? SING O4' C4' ? ? DOUB O1P P ? ? SING C2' C3' ? ? SING P O5' ? ? SING P O2P ? ? SING C4' C3' ? ? SING C4' C5' ? ? SING O5' C5' ? ? SING C3' O3' ? ? SING C3' C7' ? ? SING C5' C6' ? ? SING C5' C8' ? ? SING C7' C6' ? ? SING C6' C8' ? ? SING O2P H2 ? ? SING C4' H4' ? ? SING C1' H1' ? ? SING C6 H6 ? ? SING C7 H73 ? ? SING C7 H71 ? ? SING C7 H72 ? ? SING N4 H41 ? ? SING N4 H42 ? ? SING C2' H2' ? ? SING C2' H2'' ? ? SING C7' H7' ? ? SING C7' H7'' ? ? SING C6' H6' ? ? SING C8' H8' ? ? SING C8' H8'' ? ? SING O3' H3T ? ? SING P OP3 ? ? SING OP3 H1 ? ? stop_ save_ save_chem_comp_TCY _Saveframe_category polymer_residue _Mol_type 'DNA LINKING' _Name_common ; (2R,3aS,4aR,5aR,5bS)-2-(6-amino-9H-purin-9-yl)-3a-hydroxyhexahydrocyclopropa[4,5]cyclopenta[1,2-b]furan-5a(4H)-yl dihydrogen phosphate ; _BMRB_code TCY _PDB_code TCY _Standard_residue_derivative . _Molecular_mass 369.270 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons O3P O3P O . 0 . ? O1P O1P O . 0 . ? P P P . 0 . ? O2P O2P O . 0 . ? C8' C8' C . 0 . ? O5' O5' O . 0 . ? C5' C5' C . 0 . ? C6' C6' C . 0 . ? C4' C4' C . 0 . ? C3' C3' C . 0 . ? C7' C7' C . 0 . ? O3' O3' O . 0 . ? C2' C2' C . 0 . ? C1' C1' C . 0 . ? O4' O4' O . 0 . ? N9 N9 N . 0 . ? C4 C4 C . 0 . ? N3 N3 N . 0 . ? C2 C2 C . 0 . ? N1 N1 N . 0 . ? C6 C6 C . 0 . ? N6 N6 N . 0 . ? C5 C5 C . 0 . ? N7 N7 N . 0 . ? C8 C8 C . 0 . ? H8' H8' H . 0 . ? H8'A H8'A H . 0 . ? H6' H6' H . 0 . ? H4' H4' H . 0 . ? H7' H7' H . 0 . ? H7'A H7'A H . 0 . ? HO3' HO3' H . 0 . ? H2' H2' H . 0 . ? H2'A H2'A H . 0 . ? H1' H1' H . 0 . ? H2 H2 H . 0 . ? HN6 HN6 H . 0 . ? HN6A HN6A H . 0 . ? H8 H8 H . 0 . ? HO3P HO3P H . 0 . ? HO2P HO2P 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 SING O3P P ? ? DOUB O1P P ? ? SING P O2P ? ? SING P O5' ? ? SING C8' C5' ? ? SING C8' C6' ? ? SING O5' C5' ? ? SING C5' C6' ? ? SING C5' C4' ? ? SING C6' C7' ? ? SING C4' C3' ? ? SING C4' O4' ? ? SING C3' C7' ? ? SING C3' O3' ? ? SING C3' C2' ? ? SING C2' C1' ? ? SING C1' O4' ? ? SING C1' N9 ? ? SING N9 C4 ? ? SING N9 C8 ? ? DOUB C4 N3 ? ? SING C4 C5 ? ? SING N3 C2 ? ? DOUB C2 N1 ? ? SING N1 C6 ? ? SING C6 N6 ? ? DOUB C6 C5 ? ? SING C5 N7 ? ? DOUB N7 C8 ? ? SING C8' H8' ? ? SING C8' H8'A ? ? SING C6' H6' ? ? SING C4' H4' ? ? SING C7' H7' ? ? SING C7' H7'A ? ? SING O3' HO3' ? ? SING C2' H2' ? ? SING C2' H2'A ? ? SING C1' H1' ? ? SING C2 H2 ? ? SING N6 HN6 ? ? SING N6 HN6A ? ? SING C8 H8 ? ? SING O3P HO3P ? ? SING O2P HO2P ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 . 32630 . . . . $entity_2 Human 9606 Eukaryota Metazoa . . 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 $entity_1 'chemical synthesis' . . . . . $entity_2 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.5 mM tc-DNA/RNA, 50 mM NaCl, 10 mM NaH2PO4, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM 'natural abundance' $entity_2 0.5 mM 'natural abundance' NaCl 50 mM 'natural abundance' NaH2PO4 10 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.5 mM tc-DNA/RNA, 50 mM NaCl, 10 mM NaH2PO4, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM 'natural abundance' $entity_2 0.5 mM 'natural abundance' NaCl 50 mM 'natural abundance' NaH2PO4 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name GROMOS _Version . loop_ _Vendor _Address _Electronic_address 'van Gunsteren and Berendsen' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_3 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceII _Field_strength 700 _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_1 save_ save_2D_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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 pH 7.05 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.05 . pH pressure 1 . atm temperature 283 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 0.000 internal direct . . . 1.0 stop_ save_ save_chem_shift_reference_2 _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 0.000 internal direct . . . 1.0 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '2D DQF-COSY' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_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 TCJ H1' H 6.200 0.002 1 2 1 1 TCJ H2' H 3.069 0.004 1 3 1 1 TCJ H2'' H 3.322 0.006 1 4 1 1 TCJ H4' H 4.851 0.001 1 5 1 1 TCJ H6 H 8.096 0.001 1 6 1 1 TCJ H6' H 1.915 0.003 1 7 1 1 TCJ H7' H 2.150 0.002 1 8 1 1 TCJ H7'' H 2.536 0.002 1 9 1 1 TCJ H8' H 1.176 0.004 1 10 1 1 TCJ H8'' H 1.824 0.008 1 11 1 1 TCJ H42 H 7.046 0.002 1 12 1 1 TCJ H71 H 2.188 0.002 1 13 1 1 TCJ H72 H 2.188 0.002 1 14 1 1 TCJ H73 H 2.188 0.002 1 15 1 1 TCJ C4' C 93.624 0.000 1 16 1 1 TCJ C6 C 140.731 0.000 1 17 1 1 TCJ C6' C 25.644 0.000 1 18 1 1 TCJ C7' C 42.279 0.002 1 19 1 1 TCJ C8' C 18.420 0.014 1 20 2 2 EAN H1' H 6.155 0.004 1 21 2 2 EAN H2' H 3.259 0.008 1 22 2 2 EAN H2'' H 3.352 0.004 1 23 2 2 EAN H3 H 14.660 0.007 1 24 2 2 EAN H4' H 4.918 0.001 1 25 2 2 EAN H6 H 7.770 0.002 1 26 2 2 EAN H6' H 2.042 0.002 1 27 2 2 EAN H7' H 2.055 0.002 1 28 2 2 EAN H7'' H 2.777 0.002 1 29 2 2 EAN H8' H 1.357 0.004 1 30 2 2 EAN H8'' H 1.842 0.003 1 31 2 2 EAN H71 H 1.864 0.002 1 32 2 2 EAN H72 H 1.864 0.002 1 33 2 2 EAN H73 H 1.864 0.002 1 34 2 2 EAN C1' C 91.958 0.000 1 35 2 2 EAN C4' C 93.400 0.000 1 36 2 2 EAN C6 C 138.408 0.000 1 37 2 2 EAN C6' C 25.476 0.000 1 38 2 2 EAN C7' C 41.959 0.038 1 39 2 2 EAN C8' C 17.331 0.030 1 40 3 3 TCJ H1' H 6.037 0.003 1 41 3 3 TCJ H2' H 2.975 0.004 1 42 3 3 TCJ H2'' H 3.296 0.004 1 43 3 3 TCJ H4' H 4.920 0.003 1 44 3 3 TCJ H6 H 7.660 0.003 1 45 3 3 TCJ H6' H 1.990 0.003 1 46 3 3 TCJ H7' H 2.028 0.004 1 47 3 3 TCJ H7'' H 2.619 0.002 1 48 3 3 TCJ H8' H 1.340 0.003 1 49 3 3 TCJ H8'' H 1.793 0.003 1 50 3 3 TCJ H41 H 8.904 0.007 1 51 3 3 TCJ H42 H 6.725 0.005 1 52 3 3 TCJ H71 H 1.921 0.004 1 53 3 3 TCJ H72 H 1.921 0.004 1 54 3 3 TCJ H73 H 1.921 0.004 1 55 3 3 TCJ C1' C 91.740 0.000 1 56 3 3 TCJ C4' C 93.389 0.000 1 57 3 3 TCJ C6 C 137.868 0.000 1 58 3 3 TCJ C6' C 25.250 0.000 1 59 3 3 TCJ C7' C 40.465 0.024 1 60 3 3 TCJ C8' C 17.174 0.008 1 61 4 4 F4Q H1 H 12.603 0.009 1 62 4 4 F4Q H1' H 6.265 0.002 1 63 4 4 F4Q H2' H 3.223 0.005 1 64 4 4 F4Q H2'' H 3.335 0.004 1 65 4 4 F4Q H4' H 4.877 0.001 1 66 4 4 F4Q H6' H 1.835 0.003 1 67 4 4 F4Q H7' H 1.565 0.006 1 68 4 4 F4Q H7'' H 2.542 0.002 1 69 4 4 F4Q H8 H 7.699 0.002 1 70 4 4 F4Q H8' H 1.202 0.003 1 71 4 4 F4Q H8'' H 1.780 0.004 1 72 4 4 F4Q H21 H 8.464 0.012 1 73 4 4 F4Q H22 H 5.983 0.001 1 74 4 4 F4Q C1' C 90.694 0.000 1 75 4 4 F4Q C4' C 93.337 0.000 1 76 4 4 F4Q C6' C 25.686 0.150 1 77 4 4 F4Q C7' C 41.058 0.068 1 78 4 4 F4Q C8 C 136.309 0.000 1 79 4 4 F4Q C8' C 17.174 0.008 1 80 5 5 F4Q H1 H 13.360 0.005 1 81 5 5 F4Q H1' H 6.384 0.002 1 82 5 5 F4Q H2' H 3.225 0.002 1 83 5 5 F4Q H2'' H 3.315 0.006 1 84 5 5 F4Q H4' H 4.878 0.002 1 85 5 5 F4Q H6' H 1.782 0.001 1 86 5 5 F4Q H7' H 1.448 0.004 1 87 5 5 F4Q H7'' H 2.726 0.001 1 88 5 5 F4Q H8 H 7.400 0.001 1 89 5 5 F4Q H8' H 1.205 0.003 1 90 5 5 F4Q H8'' H 1.829 0.003 1 91 5 5 F4Q H21 H 8.429 0.000 1 92 5 5 F4Q H22 H 6.048 0.004 1 93 5 5 F4Q C1' C 90.887 0.000 1 94 5 5 F4Q C4' C 93.149 0.000 1 95 5 5 F4Q C6' C 25.433 0.000 1 96 5 5 F4Q C7' C 41.698 0.015 1 97 5 5 F4Q C8 C 136.318 0.000 1 98 5 5 F4Q C8' C 17.203 0.038 1 99 6 6 TCJ H1' H 6.045 0.003 1 100 6 6 TCJ H2' H 3.000 0.004 1 101 6 6 TCJ H2'' H 3.288 0.003 1 102 6 6 TCJ H4' H 4.832 0.001 1 103 6 6 TCJ H6 H 7.310 0.001 1 104 6 6 TCJ H6' H 1.892 0.004 1 105 6 6 TCJ H7' H 1.863 0.005 1 106 6 6 TCJ H7'' H 2.667 0.002 1 107 6 6 TCJ H8' H 1.303 0.002 1 108 6 6 TCJ H8'' H 1.796 0.004 1 109 6 6 TCJ H41 H 9.041 0.003 1 110 6 6 TCJ H42 H 6.767 0.001 1 111 6 6 TCJ H71 H 1.579 0.004 1 112 6 6 TCJ H72 H 1.579 0.004 1 113 6 6 TCJ H73 H 1.579 0.004 1 114 6 6 TCJ C1' C 90.832 0.000 1 115 6 6 TCJ C4' C 92.797 0.000 1 116 6 6 TCJ C6 C 137.867 0.000 1 117 6 6 TCJ C6' C 24.818 0.000 1 118 6 6 TCJ C7' C 41.337 0.030 1 119 6 6 TCJ C8' C 16.994 0.007 1 120 7 7 EAN H1' H 6.104 0.002 1 121 7 7 EAN H2' H 3.143 0.004 1 122 7 7 EAN H2'' H 3.351 0.005 1 123 7 7 EAN H3 H 14.226 0.015 1 124 7 7 EAN H4' H 4.867 0.001 1 125 7 7 EAN H6 H 7.634 0.002 1 126 7 7 EAN H6' H 1.990 0.003 1 127 7 7 EAN H7' H 1.975 0.004 1 128 7 7 EAN H7'' H 2.770 0.002 1 129 7 7 EAN H8' H 1.346 0.002 1 130 7 7 EAN H8'' H 1.858 0.001 1 131 7 7 EAN H71 H 1.697 0.001 1 132 7 7 EAN H72 H 1.697 0.001 1 133 7 7 EAN H73 H 1.697 0.001 1 134 7 7 EAN C1' C 91.963 0.000 1 135 7 7 EAN C4' C 93.570 0.000 1 136 7 7 EAN C6 C 137.856 0.000 1 137 7 7 EAN C6' C 25.686 0.000 1 138 7 7 EAN C7' C 41.862 0.015 1 139 7 7 EAN C8' C 17.226 0.000 1 140 8 8 EAN H1' H 6.091 0.002 1 141 8 8 EAN H2' H 3.002 0.005 1 142 8 8 EAN H2'' H 3.377 0.003 1 143 8 8 EAN H3 H 13.480 0.007 1 144 8 8 EAN H4' H 4.938 0.004 1 145 8 8 EAN H6 H 7.733 0.001 1 146 8 8 EAN H6' H 2.019 0.003 1 147 8 8 EAN H7' H 2.113 0.003 1 148 8 8 EAN H7'' H 2.741 0.007 1 149 8 8 EAN H8' H 1.361 0.003 1 150 8 8 EAN H8'' H 1.839 0.001 1 151 8 8 EAN H71 H 1.875 0.002 1 152 8 8 EAN H72 H 1.875 0.002 1 153 8 8 EAN H73 H 1.875 0.002 1 154 8 8 EAN C1' C 91.924 0.000 1 155 8 8 EAN C4' C 93.419 0.000 1 156 8 8 EAN C6 C 137.626 0.000 1 157 8 8 EAN C6' C 25.476 0.000 1 158 8 8 EAN C7' C 40.576 0.005 1 159 8 8 EAN C8' C 17.301 0.015 1 160 9 9 TCY H1' H 6.557 0.002 1 161 9 9 TCY H2 H 7.395 0.012 1 162 9 9 TCY H2' H 3.285 0.009 1 163 9 9 TCY H2'A H 3.469 0.003 1 164 9 9 TCY H4' H 4.711 0.001 1 165 9 9 TCY H6' H 1.912 0.004 1 166 9 9 TCY H7' H 1.587 0.004 1 167 9 9 TCY H7'A H 2.728 0.002 1 168 9 9 TCY H8 H 8.149 0.001 1 169 9 9 TCY H8' H 1.272 0.002 1 170 9 9 TCY H8'A H 1.867 0.003 1 171 9 9 TCY C1' C 91.137 0.000 1 172 9 9 TCY C2 C 153.082 0.000 1 173 9 9 TCY C4' C 92.624 0.000 1 174 9 9 TCY C6' C 25.641 0.000 1 175 9 9 TCY C7' C 42.332 0.019 1 176 9 9 TCY C8 C 139.771 0.000 1 177 9 9 TCY C8' C 17.295 0.006 1 178 9 9 TCY HN6 H 8.194 0.010 1 179 9 9 TCY HN6A H 6.385 0.001 1 180 10 10 TCJ H1' H 5.845 0.005 1 181 10 10 TCJ H2' H 2.449 0.002 1 182 10 10 TCJ H2'' H 2.808 0.001 1 183 10 10 TCJ H4' H 4.713 0.002 1 184 10 10 TCJ H6 H 7.197 0.003 1 185 10 10 TCJ H6' H 1.834 0.003 1 186 10 10 TCJ H7' H 1.864 0.004 1 187 10 10 TCJ H7'' H 1.930 0.004 1 188 10 10 TCJ H8' H 1.182 0.002 1 189 10 10 TCJ H8'' H 1.732 0.002 1 190 10 10 TCJ H41 H 8.665 0.004 1 191 10 10 TCJ H42 H 6.857 0.003 1 192 10 10 TCJ H71 H 1.554 0.004 1 193 10 10 TCJ H72 H 1.554 0.004 1 194 10 10 TCJ H73 H 1.554 0.004 1 195 10 10 TCJ C1' C 90.971 0.000 1 196 10 10 TCJ C2' C 49.954 0.018 1 197 10 10 TCJ C4' C 91.883 0.000 1 198 10 10 TCJ C6 C 137.923 0.000 1 199 10 10 TCJ C6' C 25.504 0.000 1 200 10 10 TCJ C7' C 42.392 0.000 1 201 10 10 TCJ C8' C 17.157 0.084 1 stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '2D DQF-COSY' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_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 11 1 G H1 H 13.275 0.011 1 2 11 1 G H1' H 5.893 0.014 1 3 11 1 G H2' H 5.037 0.001 1 4 11 1 G H3' H 4.674 0.011 1 5 11 1 G H4' H 4.524 0.018 1 6 11 1 G H5' H 4.081 0.010 1 7 11 1 G H5'' H 4.200 0.016 1 8 11 1 G H8 H 8.214 0.017 1 9 11 1 G C1' C 93.254 0.000 1 10 11 1 G C2' C 74.968 0.000 1 11 11 1 G C3' C 72.666 0.000 1 12 11 1 G C4' C 84.734 0.000 1 13 11 1 G C5' C 62.344 0.015 1 14 11 1 G C8 C 138.978 0.000 1 15 12 2 U H1' H 5.833 0.009 1 16 12 2 U H2' H 4.677 0.002 1 17 12 2 U H3 H 13.615 0.024 1 18 12 2 U H3' H 4.856 0.003 1 19 12 2 U H4' H 4.726 0.009 1 20 12 2 U H5 H 5.345 0.012 1 21 12 2 U H5' H 4.383 0.003 1 22 12 2 U H5'' H 4.792 0.008 1 23 12 2 U H6 H 8.084 0.004 1 24 12 2 U C1' C 93.948 0.000 1 25 12 2 U C2' C 74.005 0.000 1 26 12 2 U C3' C 72.633 0.000 1 27 12 2 U C5 C 102.410 0.000 1 28 12 2 U C5' C 64.871 0.021 1 29 12 2 U C6 C 142.219 0.000 1 30 13 3 A H1' H 6.165 0.003 1 31 13 3 A H2 H 6.448 0.008 1 32 13 3 A H3' H 4.794 0.005 1 33 13 3 A H4' H 5.013 0.005 1 34 13 3 A H5' H 4.438 0.003 1 35 13 3 A H5'' H 4.837 0.001 1 36 13 3 A H8 H 8.392 0.002 1 37 13 3 A H61 H 8.037 0.004 1 38 13 3 A H62 H 6.813 0.003 1 39 13 3 A C1' C 92.944 0.000 1 40 13 3 A C2 C 151.905 0.000 1 41 13 3 A C3' C 71.882 0.000 1 42 13 3 A C4' C 82.075 0.000 1 43 13 3 A C5' C 65.138 0.028 1 44 13 3 A C8 C 140.009 0.000 1 45 14 4 A H1' H 6.036 0.002 1 46 14 4 A H2 H 7.498 0.009 1 47 14 4 A H2' H 4.908 0.004 1 48 14 4 A H3' H 4.632 0.000 1 49 14 4 A H4' H 4.790 0.000 1 50 14 4 A H5' H 4.375 0.004 1 51 14 4 A H5'' H 4.841 0.003 1 52 14 4 A H8 H 7.968 0.010 1 53 14 4 A H61 H 8.159 0.008 1 54 14 4 A H62 H 6.800 0.009 1 55 14 4 A C1' C 92.727 0.000 1 56 14 4 A C2 C 153.324 0.000 1 57 14 4 A C2' C 75.457 0.000 1 58 14 4 A C3' C 71.871 0.000 1 59 14 4 A C4' C 82.191 0.000 1 60 14 4 A C5' C 64.797 0.039 1 61 15 5 G H1 H 13.627 0.013 1 62 15 5 G H1' H 5.830 0.002 1 63 15 5 G H2' H 4.673 0.005 1 64 15 5 G H3' H 4.892 0.006 1 65 15 5 G H4' H 4.732 0.003 1 66 15 5 G H5' H 4.284 0.002 1 67 15 5 G H5'' H 4.766 0.003 1 68 15 5 G H8 H 7.495 0.010 1 69 15 5 G C1' C 92.941 0.000 1 70 15 5 G C2' C 73.790 0.000 1 71 15 5 G C3' C 72.898 0.000 1 72 15 5 G C4' C 82.061 0.000 1 73 15 5 G C5' C 64.900 0.040 1 74 15 5 G C8 C 135.784 0.000 1 75 16 6 C H1' H 5.754 0.001 1 76 16 6 C H2' H 4.648 0.002 1 77 16 6 C H3' H 4.713 0.003 1 78 16 6 C H5 H 5.276 0.002 1 79 16 6 C H5' H 4.845 0.010 1 80 16 6 C H5'' H 4.270 0.003 1 81 16 6 C H6 H 7.846 0.003 1 82 16 6 C H41 H 8.502 0.007 1 83 16 6 C H42 H 7.034 0.008 1 84 16 6 C C1' C 94.107 0.000 1 85 16 6 C C2' C 75.135 0.000 1 86 16 6 C C5 C 96.553 0.000 1 87 16 6 C C5' C 64.209 0.002 1 88 16 6 C C6 C 141.074 0.000 1 89 17 7 C H1' H 5.708 0.004 1 90 17 7 C H2' H 4.885 0.004 1 91 17 7 C H3' H 4.632 0.003 1 92 17 7 C H4' H 4.787 0.004 1 93 17 7 C H5 H 5.656 0.003 1 94 17 7 C H5' H 4.296 0.007 1 95 17 7 C H5'' H 4.813 0.003 1 96 17 7 C H6 H 7.990 0.002 1 97 17 7 C H41 H 8.508 0.005 1 98 17 7 C H42 H 7.024 0.007 1 99 17 7 C C1' C 93.894 0.000 1 100 17 7 C C2' C 74.937 0.000 1 101 17 7 C C3' C 71.871 0.000 1 102 17 7 C C4' C 82.191 0.000 1 103 17 7 C C5 C 97.632 0.000 1 104 17 7 C C5' C 64.114 0.019 1 105 17 7 C C6 C 140.769 0.000 1 106 18 8 G H1 H 12.501 0.011 1 107 18 8 G H1' H 5.871 0.003 1 108 18 8 G H2' H 4.781 0.001 1 109 18 8 G H3' H 4.838 0.003 1 110 18 8 G H4' H 4.681 0.001 1 111 18 8 G H5' H 4.879 0.003 1 112 18 8 G H5'' H 4.309 0.004 1 113 18 8 G H8 H 7.723 0.004 1 114 18 8 G C1' C 93.163 0.000 1 115 18 8 G C2' C 75.078 0.000 1 116 18 8 G C3' C 72.562 0.000 1 117 18 8 G C4' C 82.029 0.000 1 118 18 8 G C5' C 64.304 0.013 1 119 18 8 G C8 C 136.299 0.000 1 120 19 9 A H1' H 6.131 0.003 1 121 19 9 A H2 H 7.704 0.004 1 122 19 9 A H2' H 4.586 0.002 1 123 19 9 A H3' H 4.920 0.004 1 124 19 9 A H4' H 4.656 0.004 1 125 19 9 A H5' H 4.217 0.003 1 126 19 9 A H5'' H 4.728 0.006 1 127 19 9 A H8 H 7.925 0.005 1 128 19 9 A H61 H 8.595 0.000 1 129 19 9 A H62 H 7.045 0.000 1 130 19 9 A C1' C 93.328 0.000 1 131 19 9 A C2 C 153.570 0.000 1 132 19 9 A C2' C 75.564 0.000 1 133 19 9 A C3' C 72.369 0.000 1 134 19 9 A C4' C 82.247 0.000 1 135 19 9 A C5' C 65.677 0.017 1 136 19 9 A C8 C 139.360 0.000 1 137 20 10 G H1' H 6.051 0.002 1 138 20 10 G H2' H 4.238 0.144 1 139 20 10 G H3' H 4.472 0.003 1 140 20 10 G H4' H 4.725 0.003 1 141 20 10 G H5' H 4.434 0.002 1 142 20 10 G H5'' H 4.471 0.003 1 143 20 10 G H8 H 7.632 0.004 1 144 20 10 G C2' C 76.441 1.499 1 145 20 10 G C3' C 70.580 0.000 1 146 20 10 G C4' C 77.941 0.000 1 147 20 10 G C5' C 70.572 0.006 1 148 20 10 G C8 C 137.224 0.000 1 stop_ save_