data_53642 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53642 _Entry.Title ; CTT-GT-pH6p8 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2026-03-20 _Entry.Accession_date 2026-03-20 _Entry.Last_release_date 2026-03-20 _Entry.Original_release_date 2026-03-20 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'DNA hairpin with a GT mismatch, CTT sequence context' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Or Szekely . . . 0000-0002-9502-9337 53642 2 Yeongjoon Lee . . . 0000-0002-9156-6477 53642 3 Atul Rangadurai . K. . 0000-0003-2019-313X 53642 4 Serafima Guseva . . . 0000-0001-9706-5035 53642 5 Joshua Cooksey . . . 0009-0004-5787-6502 53642 6 Edgar Faison . M. . 0000-0003-0207-767X 53642 7 Nikita Zalenski . . . . 53642 8 Qi Zhang . . . 0000-0003-1754-4058 53642 9 Zucai Suo . . . 0000-0003-3871-3420 53642 10 Hashim Al-Hashimi . M. . 0000-0003-0681-1747 53642 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Al-Hashimi Group, Columbia University' . 53642 2 . 'Zhang Group, UNC Chapel Hill' . 53642 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53642 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 138 53642 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2026-04-14 . original BMRB . 53642 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 53626 ATA-GT-pH6p8 53642 BMRB 53636 ATC-GT-pH6p8 53642 BMRB 53637 ATG-GT-pH6p8 53642 BMRB 53638 ATT-GT-pH6p8 53642 BMRB 53639 CTG-GT-pH6p8 53642 BMRB 53640 CTA-GT-pH6p8 53642 BMRB 53641 CTC-GT-pH6p8 53642 BMRB 53643 GTA-GT-pH6p8 53642 BMRB 53644 GTC-GT-pH6p8 53642 BMRB 53645 GTG-GT-pH6p8 53642 BMRB 53646 GTT-GT-pH6p8 53642 BMRB 53647 TTA-GT-pH6p8 53642 BMRB 53648 TTC-GT-pH6p8 53642 BMRB 53649 TTG-GT-pH6p8 53642 BMRB 53650 ATT-G5FdU-pH6p8 53642 BMRB 53651 CTG-G5FdU-pH6p8 53642 BMRB 53652 GTA-G5FdU-pH6p8 53642 BMRB 53653 TTG-G5FdU-pH6p8 53642 BMRB 53654 CTC-G5FdU-pH6p8 53642 BMRB 53655 CTT-G5FdU-pH6p8 53642 BMRB 53656 GTC-G5FdU-pH6p8 53642 BMRB 53657 GTT-G5FdU-pH6p8 53642 BMRB 53658 TTT-G5FdU-pH6p8 53642 BMRB 53659 ATT-G5FdU-pH10p0 53642 BMRB 53660 CTG-G5FdU-pH10p3 53642 BMRB 53661 GTA-G5FdU-pH10p0 53642 BMRB 53662 TTG-G5FdU-pH10p1 53642 BMRB 53664 ATT-A5FdU-WC-pH6p8 53642 BMRB 53665 CTG-A5FdU-WC-pH6p8 53642 BMRB 53666 TTG-A5FdU-WC-pH6p8 53642 BMRB 53667 GTA-A5FdU-WC-pH6p8 53642 BMRB 53668 ATT-GC-WC-pH6p8 53642 BMRB 53669 CTG-GC-WC-pH6p8 53642 BMRB 53670 GTA-GC-WC-pH6p8 53642 BMRB 53671 TTG-GC-WC-pH6p8 53642 BMRB 53672 ATT-isoG5FdU-pH6p8 53642 BMRB 53673 CTG-isoG5FdU-pH6p8 53642 BMRB 53674 GTA-isoG5FdU-pH6p8 53642 BMRB 53675 TTG-isoG5FdU-pH6p8 53642 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53642 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Assessing the contribution of rare DNA states to cancer mutational signatures using sequence-specific conformational fingerprinting ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Or Szekely . . . . 53642 1 2 Yeongjoon Lee . . . . 53642 1 3 Atul Rangadurai . K. . . 53642 1 4 Serafima Guseva . . . . 53642 1 5 Joshua Cooksey . . . . 53642 1 6 Edgar Faison . M. . . 53642 1 7 Nikita Zalenski . . . . 53642 1 8 Qi Zhang . . . . 53642 1 9 Zucai Suo . . . . 53642 1 10 Hashim Al-Hashimi . M. . . 53642 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'DNA dynamics; DNA damage; deprotonation; anion; mismatches; Hoogsteen; 19F NMR; pKa' 53642 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53642 _Assembly.ID 1 _Assembly.Name 'CTT GT DNA hairpin' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 5850 _Assembly.Enzyme_commission_number . _Assembly.Details ; The strand folds upon itself to create a hairpin, or that there is a mismatch in the middle. A DNA polymer which folds into a hairpin with a central GT mismatch, and a CTT sequence context. ; _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 CTT-GT-DNA-hairpin 1 $entity_1 . . yes native no no . . . 53642 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53642 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GCACTTGCGAAGCAGGTGC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'DNA hairpin' _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 19 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5850 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . DG . 53642 1 2 . DC . 53642 1 3 . DA . 53642 1 4 . DC . 53642 1 5 . DT . 53642 1 6 . DT . 53642 1 7 . DG . 53642 1 8 . DC . 53642 1 9 . DG . 53642 1 10 . DA . 53642 1 11 . DA . 53642 1 12 . DG . 53642 1 13 . DC . 53642 1 14 . DA . 53642 1 15 . DG . 53642 1 16 . DG . 53642 1 17 . DT . 53642 1 18 . DG . 53642 1 19 . DC . 53642 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DG 1 1 53642 1 . DC 2 2 53642 1 . DA 3 3 53642 1 . DC 4 4 53642 1 . DT 5 5 53642 1 . DT 6 6 53642 1 . DG 7 7 53642 1 . DC 8 8 53642 1 . DG 9 9 53642 1 . DA 10 10 53642 1 . DA 11 11 53642 1 . DG 12 12 53642 1 . DC 13 13 53642 1 . DA 14 14 53642 1 . DG 15 15 53642 1 . DG 16 16 53642 1 . DT 17 17 53642 1 . DG 18 18 53642 1 . DC 19 19 53642 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 53642 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . 'DNA polymer synthesized using solid-phase synthesis' 53642 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 53642 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . 'DNA polymer synthesized using solid-phase synthesis' 53642 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53642 _Sample.ID 1 _Sample.Name CTT-GT-pH6p8 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'DNA hairpin in 15 mM sodium phosphate buffer pH 6.8, 25 mM sodium chloride and 0.1 mM EDTA' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 CTT-GT 'natural abundance' . . 1 $entity_1 . . 0.85 . . mM . . . . 53642 1 2 'sodium phosphate buffer' 'natural abundance' . . . . . . 15 . . mM . . . . 53642 1 3 'sodium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 53642 1 4 EDTA 'natural abundance' . . . . . . 0.1 . . mM . . . . 53642 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 53642 _Sample_condition_list.ID 1 _Sample_condition_list.Name pH6p8_1C _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 53642 1 pH 6.8 . pH 53642 1 pressure 1 . atm 53642 1 temperature 274.15 . K 53642 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53642 _Software.ID 1 _Software.Type . _Software.Name NMRDraw _Software.Version 2023.129.13.28 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 53642 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53642 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version 1.470 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53642 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 53642 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 600-Duke _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 53642 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53642 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 53642 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Spectrometer Referencing' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . 53642 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 53642 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name CTT-GT-pH6p8-H1'/H2'/H6/H8 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 53642 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 53642 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 DG H1 H 1 12.798 0.001 . 1 . . . . . 1 G H1 . 53642 1 2 . 1 . 1 1 1 DG H1' H 1 5.623 0.000 . 1 . . . . . 1 G H1' . 53642 1 3 . 1 . 1 1 1 DG H2' H 1 2.278 0.000 . 1 . . . . . 1 G H2' . 53642 1 4 . 1 . 1 1 1 DG H2'' H 1 2.430 0.001 . 1 . . . . . 1 G H2'' . 53642 1 5 . 1 . 1 1 1 DG H3' H 1 4.497 0.001 . 1 . . . . . 1 G H3' . 53642 1 6 . 1 . 1 1 1 DG H4' H 1 3.876 0.000 . 1 . . . . . 1 G H4' . 53642 1 7 . 1 . 1 1 1 DG H8 H 1 7.625 0.000 . 1 . . . . . 1 G H8 . 53642 1 8 . 1 . 1 2 2 DC H1' H 1 5.212 0.000 . 1 . . . . . 2 C H1' . 53642 1 9 . 1 . 1 2 2 DC H2' H 1 1.791 0.001 . 1 . . . . . 2 C H2' . 53642 1 10 . 1 . 1 2 2 DC H2'' H 1 2.071 0.001 . 1 . . . . . 2 C H2'' . 53642 1 11 . 1 . 1 2 2 DC H3' H 1 4.528 0.000 . 1 . . . . . 2 C H3' . 53642 1 12 . 1 . 1 2 2 DC H4' H 1 3.835 0.000 . 1 . . . . . 2 C H4' . 53642 1 13 . 1 . 1 2 2 DC H5 H 1 5.081 0.000 . 1 . . . . . 2 C H5 . 53642 1 14 . 1 . 1 2 2 DC H5' H 1 3.715 0.000 . 1 . . . . . 2 C H5' . 53642 1 15 . 1 . 1 2 2 DC H5'' H 1 3.764 0.000 . 1 . . . . . 2 C H5'' . 53642 1 16 . 1 . 1 2 2 DC H6 H 1 7.116 0.001 . 1 . . . . . 2 C H6 . 53642 1 17 . 1 . 1 2 2 DC H41 H 1 8.174 0.001 . 1 . . . . . 2 C H41 . 53642 1 18 . 1 . 1 2 2 DC H42 H 1 6.286 0.001 . 1 . . . . . 2 C H42 . 53642 1 19 . 1 . 1 3 3 DA H1' H 1 5.915 0.001 . 1 . . . . . 3 A H1' . 53642 1 20 . 1 . 1 3 3 DA H2 H 1 7.458 0.001 . 1 . . . . . 3 A H2 . 53642 1 21 . 1 . 1 3 3 DA H2' H 1 2.386 0.000 . 1 . . . . . 3 A H2' . 53642 1 22 . 1 . 1 3 3 DA H2'' H 1 2.537 0.000 . 1 . . . . . 3 A H2'' . 53642 1 23 . 1 . 1 3 3 DA H4' H 1 4.108 0.000 . 1 . . . . . 3 A H4' . 53642 1 24 . 1 . 1 3 3 DA H8 H 1 7.937 0.001 . 1 . . . . . 3 A H8 . 53642 1 25 . 1 . 1 4 4 DC H1' H 1 5.540 0.001 . 1 . . . . . 4 C H1' . 53642 1 26 . 1 . 1 4 4 DC H2' H 1 1.692 0.000 . 1 . . . . . 4 C H2' . 53642 1 27 . 1 . 1 4 4 DC H2'' H 1 2.115 0.000 . 1 . . . . . 4 C H2'' . 53642 1 28 . 1 . 1 4 4 DC H3' H 1 4.413 0.001 . 1 . . . . . 4 C H3' . 53642 1 29 . 1 . 1 4 4 DC H4' H 1 3.918 0.001 . 1 . . . . . 4 C H4' . 53642 1 30 . 1 . 1 4 4 DC H5 H 1 4.832 0.000 . 1 . . . . . 4 C H5 . 53642 1 31 . 1 . 1 4 4 DC H6 H 1 6.909 0.000 . 1 . . . . . 4 C H6 . 53642 1 32 . 1 . 1 4 4 DC H41 H 1 7.695 0.003 . 1 . . . . . 4 C H41 . 53642 1 33 . 1 . 1 4 4 DC H42 H 1 6.399 0.001 . 1 . . . . . 4 C H42 . 53642 1 34 . 1 . 1 5 5 DT H1' H 1 5.447 0.002 . 1 . . . . . 5 T H1' . 53642 1 35 . 1 . 1 5 5 DT H2' H 1 1.600 0.000 . 1 . . . . . 5 T H2' . 53642 1 36 . 1 . 1 5 5 DT H2'' H 1 1.968 0.000 . 1 . . . . . 5 T H2'' . 53642 1 37 . 1 . 1 5 5 DT H3 H 1 11.443 0.001 . 1 . . . . . 5 T H3 . 53642 1 38 . 1 . 1 5 5 DT H3' H 1 4.435 0.001 . 1 . . . . . 5 T H3' . 53642 1 39 . 1 . 1 5 5 DT H4' H 1 3.632 0.000 . 1 . . . . . 5 T H4' . 53642 1 40 . 1 . 1 5 5 DT H6 H 1 7.012 0.000 . 1 . . . . . 5 T H6 . 53642 1 41 . 1 . 1 5 5 DT H71 H 1 1.364 0.002 . 2 . . . . . 5 T H71 . 53642 1 42 . 1 . 1 5 5 DT H72 H 1 1.364 0.002 . 2 . . . . . 5 T H72 . 53642 1 43 . 1 . 1 5 5 DT H73 H 1 1.364 0.002 . 2 . . . . . 5 T H73 . 53642 1 44 . 1 . 1 6 6 DT H1' H 1 5.372 0.001 . 1 . . . . . 6 T H1' . 53642 1 45 . 1 . 1 6 6 DT H2' H 1 1.960 0.000 . 1 . . . . . 6 T H2' . 53642 1 46 . 1 . 1 6 6 DT H2'' H 1 2.151 0.000 . 1 . . . . . 6 T H2'' . 53642 1 47 . 1 . 1 6 6 DT H3 H 1 13.950 0.001 . 1 . . . . . 6 T H3 . 53642 1 48 . 1 . 1 6 6 DT H3' H 1 4.536 0.001 . 1 . . . . . 6 T H3' . 53642 1 49 . 1 . 1 6 6 DT H4' H 1 3.857 0.000 . 1 . . . . . 6 T H4' . 53642 1 50 . 1 . 1 6 6 DT H6 H 1 7.102 0.000 . 1 . . . . . 6 T H6 . 53642 1 51 . 1 . 1 6 6 DT H71 H 1 1.207 0.001 . 2 . . . . . 6 T H71 . 53642 1 52 . 1 . 1 6 6 DT H72 H 1 1.207 0.001 . 2 . . . . . 6 T H72 . 53642 1 53 . 1 . 1 6 6 DT H73 H 1 1.207 0.001 . 2 . . . . . 6 T H73 . 53642 1 54 . 1 . 1 7 7 DG H1 H 1 12.298 0.001 . 1 . . . . . 7 G H1 . 53642 1 55 . 1 . 1 7 7 DG H1' H 1 5.503 0.001 . 1 . . . . . 7 G H1' . 53642 1 56 . 1 . 1 7 7 DG H2' H 1 2.037 0.001 . 1 . . . . . 7 G H2' . 53642 1 57 . 1 . 1 7 7 DG H2'' H 1 2.227 0.001 . 1 . . . . . 7 G H2'' . 53642 1 58 . 1 . 1 7 7 DG H3' H 1 4.577 0.002 . 1 . . . . . 7 G H3' . 53642 1 59 . 1 . 1 7 7 DG H4' H 1 3.953 0.000 . 1 . . . . . 7 G H4' . 53642 1 60 . 1 . 1 7 7 DG H8 H 1 7.408 0.001 . 1 . . . . . 7 G H8 . 53642 1 61 . 1 . 1 8 8 DC H1' H 1 5.505 0.001 . 1 . . . . . 8 C H1' . 53642 1 62 . 1 . 1 8 8 DC H2' H 1 1.399 0.001 . 1 . . . . . 8 C H2' . 53642 1 63 . 1 . 1 8 8 DC H2'' H 1 1.893 0.000 . 1 . . . . . 8 C H2'' . 53642 1 64 . 1 . 1 8 8 DC H3' H 1 4.439 0.000 . 1 . . . . . 8 C H3' . 53642 1 65 . 1 . 1 8 8 DC H4' H 1 3.820 0.000 . 1 . . . . . 8 C H4' . 53642 1 66 . 1 . 1 8 8 DC H5 H 1 4.609 0.001 . 1 . . . . . 8 C H5 . 53642 1 67 . 1 . 1 8 8 DC H6 H 1 6.643 0.001 . 1 . . . . . 8 C H6 . 53642 1 68 . 1 . 1 8 8 DC H41 H 1 8.024 0.001 . 1 . . . . . 8 C H41 . 53642 1 69 . 1 . 1 8 8 DC H42 H 1 6.413 0.001 . 1 . . . . . 8 C H42 . 53642 1 70 . 1 . 1 9 9 DG H8 H 1 7.735 0.001 . 1 . . . . . 9 G H8 . 53642 1 71 . 1 . 1 11 11 DA H1' H 1 5.972 0.000 . 1 . . . . . 11 A H1' . 53642 1 72 . 1 . 1 11 11 DA H2'' H 1 2.497 0.001 . 1 . . . . . 11 A H2'' . 53642 1 73 . 1 . 1 11 11 DA H3' H 1 4.463 0.003 . 1 . . . . . 11 A H3' . 53642 1 74 . 1 . 1 11 11 DA H8 H 1 7.708 0.001 . 1 . . . . . 11 A H8 . 53642 1 75 . 1 . 1 12 12 DG H1 H 1 12.618 0.001 . 1 . . . . . 12 G H1 . 53642 1 76 . 1 . 1 12 12 DG H1' H 1 5.008 0.002 . 1 . . . . . 12 G H1' . 53642 1 77 . 1 . 1 12 12 DG H2' H 1 2.074 0.000 . 1 . . . . . 12 G H2' . 53642 1 78 . 1 . 1 12 12 DG H2'' H 1 2.259 0.000 . 1 . . . . . 12 G H2'' . 53642 1 79 . 1 . 1 12 12 DG H3' H 1 4.542 0.001 . 1 . . . . . 12 G H3' . 53642 1 80 . 1 . 1 12 12 DG H4' H 1 4.021 0.000 . 1 . . . . . 12 G H4' . 53642 1 81 . 1 . 1 12 12 DG H8 H 1 7.680 0.000 . 1 . . . . . 12 G H8 . 53642 1 82 . 1 . 1 13 13 DC H1' H 1 5.300 0.001 . 1 . . . . . 13 C H1' . 53642 1 83 . 1 . 1 13 13 DC H2' H 1 1.779 0.001 . 1 . . . . . 13 C H2' . 53642 1 84 . 1 . 1 13 13 DC H2'' H 1 2.128 0.000 . 1 . . . . . 13 C H2'' . 53642 1 85 . 1 . 1 13 13 DC H3' H 1 4.559 0.000 . 1 . . . . . 13 C H3' . 53642 1 86 . 1 . 1 13 13 DC H4' H 1 3.908 0.000 . 1 . . . . . 13 C H4' . 53642 1 87 . 1 . 1 13 13 DC H5 H 1 5.021 0.000 . 1 . . . . . 13 C H5 . 53642 1 88 . 1 . 1 13 13 DC H6 H 1 7.072 0.000 . 1 . . . . . 13 C H6 . 53642 1 89 . 1 . 1 13 13 DC H41 H 1 7.925 0.001 . 1 . . . . . 13 C H41 . 53642 1 90 . 1 . 1 13 13 DC H42 H 1 6.093 0.001 . 1 . . . . . 13 C H42 . 53642 1 91 . 1 . 1 14 14 DA H1' H 1 5.758 0.000 . 1 . . . . . 14 A H1' . 53642 1 92 . 1 . 1 14 14 DA H2 H 1 6.985 0.000 . 1 . . . . . 14 A H2 . 53642 1 93 . 1 . 1 14 14 DA H2' H 1 2.421 0.000 . 1 . . . . . 14 A H2' . 53642 1 94 . 1 . 1 14 14 DA H2'' H 1 2.573 0.000 . 1 . . . . . 14 A H2'' . 53642 1 95 . 1 . 1 14 14 DA H4' H 1 4.045 0.001 . 1 . . . . . 14 A H4' . 53642 1 96 . 1 . 1 14 14 DA H8 H 1 7.879 0.001 . 1 . . . . . 14 A H8 . 53642 1 97 . 1 . 1 15 15 DG H1 H 1 10.308 0.001 . 1 . . . . . 15 G H1 . 53642 1 98 . 1 . 1 15 15 DG H1' H 1 5.340 0.001 . 1 . . . . . 15 G H1' . 53642 1 99 . 1 . 1 15 15 DG H2' H 1 2.162 0.000 . 1 . . . . . 15 G H2' . 53642 1 100 . 1 . 1 15 15 DG H2'' H 1 2.279 0.000 . 1 . . . . . 15 G H2'' . 53642 1 101 . 1 . 1 15 15 DG H3' H 1 4.577 0.001 . 1 . . . . . 15 G H3' . 53642 1 102 . 1 . 1 15 15 DG H4' H 1 4.023 0.001 . 1 . . . . . 15 G H4' . 53642 1 103 . 1 . 1 15 15 DG H8 H 1 7.182 0.000 . 1 . . . . . 15 G H8 . 53642 1 104 . 1 . 1 15 15 DG H21 H 1 5.255 0.001 . 1 . . . . . 15 G H21 . 53642 1 105 . 1 . 1 15 15 DG H22 H 1 5.255 0.001 . 1 . . . . . 15 G H22 . 53642 1 106 . 1 . 1 16 16 DG H1 H 1 12.473 0.001 . 1 . . . . . 16 G H1 . 53642 1 107 . 1 . 1 16 16 DG H1' H 1 5.559 0.000 . 1 . . . . . 16 G H1' . 53642 1 108 . 1 . 1 16 16 DG H2' H 1 2.075 0.001 . 1 . . . . . 16 G H2' . 53642 1 109 . 1 . 1 16 16 DG H2'' H 1 2.375 0.001 . 1 . . . . . 16 G H2'' . 53642 1 110 . 1 . 1 16 16 DG H3' H 1 4.518 0.000 . 1 . . . . . 16 G H3' . 53642 1 111 . 1 . 1 16 16 DG H4' H 1 4.018 0.002 . 1 . . . . . 16 G H4' . 53642 1 112 . 1 . 1 16 16 DG H8 H 1 7.147 0.000 . 1 . . . . . 16 G H8 . 53642 1 113 . 1 . 1 17 17 DT H1' H 1 5.491 0.000 . 1 . . . . . 17 T H1' . 53642 1 114 . 1 . 1 17 17 DT H2' H 1 1.684 0.000 . 1 . . . . . 17 T H2' . 53642 1 115 . 1 . 1 17 17 DT H2'' H 1 2.075 0.001 . 1 . . . . . 17 T H2'' . 53642 1 116 . 1 . 1 17 17 DT H3 H 1 13.498 0.001 . 1 . . . . . 17 T H3 . 53642 1 117 . 1 . 1 17 17 DT H3' H 1 4.521 0.000 . 1 . . . . . 17 T H3' . 53642 1 118 . 1 . 1 17 17 DT H4' H 1 3.820 0.001 . 1 . . . . . 17 T H4' . 53642 1 119 . 1 . 1 17 17 DT H6 H 1 6.809 0.001 . 1 . . . . . 17 T H6 . 53642 1 120 . 1 . 1 17 17 DT H71 H 1 0.949 0.001 . 2 . . . . . 17 T H71 . 53642 1 121 . 1 . 1 17 17 DT H72 H 1 0.949 0.001 . 2 . . . . . 17 T H72 . 53642 1 122 . 1 . 1 17 17 DT H73 H 1 0.949 0.001 . 2 . . . . . 17 T H73 . 53642 1 123 . 1 . 1 18 18 DG H1 H 1 12.602 0.001 . 1 . . . . . 18 G H1 . 53642 1 124 . 1 . 1 18 18 DG H1' H 1 5.558 0.002 . 1 . . . . . 18 G H1' . 53642 1 125 . 1 . 1 18 18 DG H2' H 1 2.267 0.001 . 1 . . . . . 18 G H2' . 53642 1 126 . 1 . 1 18 18 DG H2'' H 1 2.361 0.001 . 1 . . . . . 18 G H2'' . 53642 1 127 . 1 . 1 18 18 DG H3' H 1 4.623 0.000 . 1 . . . . . 18 G H3' . 53642 1 128 . 1 . 1 18 18 DG H4' H 1 4.014 0.000 . 1 . . . . . 18 G H4' . 53642 1 129 . 1 . 1 18 18 DG H8 H 1 7.563 0.000 . 1 . . . . . 18 G H8 . 53642 1 130 . 1 . 1 19 19 DC H1' H 1 5.852 0.000 . 1 . . . . . 19 C H1' . 53642 1 131 . 1 . 1 19 19 DC H2' H 1 1.822 0.001 . 1 . . . . . 19 C H2' . 53642 1 132 . 1 . 1 19 19 DC H4' H 1 3.715 0.000 . 1 . . . . . 19 C H4' . 53642 1 133 . 1 . 1 19 19 DC H5 H 1 5.112 0.001 . 1 . . . . . 19 C H5 . 53642 1 134 . 1 . 1 19 19 DC H5' H 1 3.905 0.000 . 1 . . . . . 19 C H5' . 53642 1 135 . 1 . 1 19 19 DC H5'' H 1 4.150 0.000 . 1 . . . . . 19 C H5'' . 53642 1 136 . 1 . 1 19 19 DC H6 H 1 7.135 0.000 . 1 . . . . . 19 C H6 . 53642 1 137 . 1 . 1 19 19 DC H41 H 1 7.921 0.000 . 1 . . . . . 19 C H41 . 53642 1 138 . 1 . 1 19 19 DC H42 H 1 6.435 0.001 . 1 . . . . . 19 C H42 . 53642 1 stop_ save_