data_53696 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53696 _Entry.Title ; G-quadruplex 5'-GGTTTTGGTGGTTTTGG-3' in presence of K+ ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2026-03-27 _Entry.Accession_date 2026-03-27 _Entry.Last_release_date 2026-03-27 _Entry.Original_release_date 2026-03-27 _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 . _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 Witold Andralojc . . . . 53696 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 53696 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 8 53696 '1H chemical shifts' 192 53696 '31P chemical shifts' 16 53696 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 . . 2026-06-02 . original BMRB . 53696 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 53681 "G-quadruplex 5'-GGTTGGTTTGGTTGG-3' in presence of K+" 53696 BMRB 53682 "G-quadruplex 5'-GGTTGGTTTGGTTTGG-3' in presence of K+" 53696 BMRB 53683 "G-quadruplex 5'-GGTTGGTTTGGTTTTGG-3' in presence of K+" 53696 BMRB 53684 "G-quadruplex 5'-GGTTTGGTTTGGTTGG-3' in presence of K+" 53696 BMRB 53685 "G-quadruplex 5'-GGTTTGGTTTGGTTTGG-3' in presence of K+" 53696 BMRB 53686 "G-quadruplex 5'-GGTTTGGTTTGGTTTTGG-3' in presence of K+" 53696 BMRB 53687 "G-quadruplex 5'-GGTTTTGGTTTGGTTGG-3' in presence of K+" 53696 BMRB 53688 "G-quadruplex 5'-GGTTTTGGTTTGGTTTGG-3' in presence of K+" 53696 BMRB 53689 "G-quadruplex 5'-GGTTTGGTTTTGGTTGG-3' in presence of K+" 53696 BMRB 53690 "G-quadruplex 5'-GGTTTGGTTTTGGTTTGG-3' in presence of K+" 53696 BMRB 53691 "G-quadruplex 5'-GGTTTGGTTTTGGTTTTGG-3' in presence of K+" 53696 BMRB 53692 "G-quadruplex 5'-GGTTTTGGTTTTGGTTGG-3' in presence of K+" 53696 BMRB 53693 "G-quadruplex 5'-GGTTTTGGTTTTGGTTTGG-3' in presence of K+" 53696 BMRB 53694 "G-quadruplex 5'-GGTTTTGGTTTGGTTTTGG-3' in presence of K+" 53696 BMRB 53695 "G-quadruplex 5'-GGTTTTGGTTGGTTTTGG-3' in presence of K+" 53696 BMRB 53697 "G-quadruplex 5'-GGTTTGGTTGGTTTGG-3' in presence of K+" 53696 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53696 _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 ; How loop-lengths shape topological preferences of two-tetrad G-quadruplexes ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _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 Amadeusz Wos . . . . 53696 1 2 Dorota Gudanis-Sobocinska . . . . 53696 1 3 Karolina Zielinska . . . . 53696 1 4 Aleksandra Pawlowicz-Perczak . . . . 53696 1 5 Karol Pasternak . . . . 53696 1 6 Zofia Gdaniec . . . . 53696 1 7 Witold Andralojc . . . . 53696 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53696 _Assembly.ID 1 _Assembly.Name "G-quadruplex 5'-GGTTTTGGTGGTTTTGG-3' (monomer)" _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 1 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _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 "G-quadruplex 5'-GGTTGGTTTGGTTGG-3'" 1 $entity_1 . . yes native no no . . . 53696 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53696 _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 ; GGTTTTGGTGGTTTTGG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _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 17 _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 . _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 . 53696 1 2 . DG . 53696 1 3 . DT . 53696 1 4 . DT . 53696 1 5 . DT . 53696 1 6 . DT . 53696 1 7 . DG . 53696 1 8 . DG . 53696 1 9 . DT . 53696 1 10 . DG . 53696 1 11 . DG . 53696 1 12 . DT . 53696 1 13 . DT . 53696 1 14 . DT . 53696 1 15 . DT . 53696 1 16 . DG . 53696 1 17 . DG . 53696 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 53696 1 . DG 2 2 53696 1 . DT 3 3 53696 1 . DT 4 4 53696 1 . DT 5 5 53696 1 . DT 6 6 53696 1 . DG 7 7 53696 1 . DG 8 8 53696 1 . DT 9 9 53696 1 . DG 10 10 53696 1 . DG 11 11 53696 1 . DT 12 12 53696 1 . DT 13 13 53696 1 . DT 14 14 53696 1 . DT 15 15 53696 1 . DG 16 16 53696 1 . DG 17 17 53696 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 53696 _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 . . 'synthetic construct' . . . . . . . . . . . . . . . . . . . . . . 53696 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 53696 _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' . . . . . . . . . . . . . . . . 53696 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53696 _Sample.ID 1 _Sample.Name K+_H2O _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 "G-quadruplex 5'-GGTTTTGGTGGTTTTGG-3'" 'natural abundance' . . 1 $entity_1 . . 2-3 . . mM . . . . 53696 1 2 'potassium chloride' 'natural abundance' . . . . . . 75 . . mM . . . . 53696 1 3 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 53696 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 53696 _Sample.ID 2 _Sample.Name K+D2O _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% 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 "G-quadruplex 5'-GGTTTTGGTGGTTTTGG-3'" 'natural abundance' . . . . . . 2-3 . . mM . . . . 53696 2 2 'potassium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 53696 2 3 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 53696 2 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 53696 _Sample_condition_list.ID 1 _Sample_condition_list.Name standard _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' 0.16 . M 53696 1 pH 7.6 . pH 53696 1 pressure 1 . atm 53696 1 temperature 288 . K 53696 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53696 _Software.ID 1 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53696 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53696 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 53696 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 53696 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 700 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 53696 _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-13C HMBC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53696 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53696 1 3 '2D 1H-31P COSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53696 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53696 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 53696 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name reference_1 _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 C 13 TSP 'methyl protons' . . . . ppm 0 internal indirect 0.251449530 . . . . . 53696 1 H 1 TSP 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 53696 1 P 31 TSP 'methyl protons' . . . . ppm 0 internal indirect 0.404808636 . . . . . 53696 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 53696 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 15C_D2O _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 3 '2D 1H-31P COSY' . . . 53696 1 4 '2D 1H-1H NOESY' . . . 53696 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 1 $software_1 . . 53696 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 5.955 0.01 . 1 . . . . . 1 DG H1' . 53696 1 2 . 1 . 1 1 1 DG H2' H 1 2.850 0.01 . 1 . . . . . 1 DG H2' . 53696 1 3 . 1 . 1 1 1 DG H2'' H 1 2.980 0.01 . 1 . . . . . 1 DG H2'' . 53696 1 4 . 1 . 1 1 1 DG H3' H 1 5.000 0.01 . 1 . . . . . 1 DG H3' . 53696 1 5 . 1 . 1 1 1 DG H4' H 1 4.385 0.01 . 1 . . . . . 1 DG H4' . 53696 1 6 . 1 . 1 1 1 DG H5' H 1 4.028 0.01 . 2 . . . . . 1 DG H5' . 53696 1 7 . 1 . 1 1 1 DG H5'' H 1 3.932 0.01 . 2 . . . . . 1 DG H5'' . 53696 1 8 . 1 . 1 1 1 DG H8 H 1 7.552 0.01 . 1 . . . . . 1 DG H8 . 53696 1 9 . 1 . 1 2 2 DG H1' H 1 6.041 0.01 . 1 . . . . . 2 DG H1' . 53696 1 10 . 1 . 1 2 2 DG H2' H 1 2.531 0.01 . 1 . . . . . 2 DG H2' . 53696 1 11 . 1 . 1 2 2 DG H2'' H 1 2.665 0.01 . 1 . . . . . 2 DG H2'' . 53696 1 12 . 1 . 1 2 2 DG H3' H 1 5.037 0.01 . 1 . . . . . 2 DG H3' . 53696 1 13 . 1 . 1 2 2 DG H4' H 1 4.460 0.01 . 1 . . . . . 2 DG H4' . 53696 1 14 . 1 . 1 2 2 DG H5' H 1 4.253 0.01 . 2 . . . . . 2 DG H5' . 53696 1 15 . 1 . 1 2 2 DG H8 H 1 7.879 0.01 . 1 . . . . . 2 DG H8 . 53696 1 16 . 1 . 1 2 2 DG P P 31 -4.297 0.05 . 1 . . . . . 2 DG P . 53696 1 17 . 1 . 1 3 3 DT H1' H 1 5.793 0.01 . 1 . . . . . 3 DT H1' . 53696 1 18 . 1 . 1 3 3 DT H2' H 1 2.109 0.01 . 1 . . . . . 3 DT H2' . 53696 1 19 . 1 . 1 3 3 DT H2'' H 1 2.299 0.01 . 1 . . . . . 3 DT H2'' . 53696 1 20 . 1 . 1 3 3 DT H3' H 1 4.772 0.01 . 1 . . . . . 3 DT H3' . 53696 1 21 . 1 . 1 3 3 DT H4' H 1 4.033 0.01 . 1 . . . . . 3 DT H4' . 53696 1 22 . 1 . 1 3 3 DT H5' H 1 4.402 0.01 . 2 . . . . . 3 DT H5' . 53696 1 23 . 1 . 1 3 3 DT H5'' H 1 4.136 0.01 . 2 . . . . . 3 DT H5'' . 53696 1 24 . 1 . 1 3 3 DT H6 H 1 7.315 0.01 . 1 . . . . . 3 DT H6 . 53696 1 25 . 1 . 1 3 3 DT H71 H 1 1.877 0.01 . 3 . . . . . 3 DT H71 . 53696 1 26 . 1 . 1 3 3 DT H72 H 1 1.877 0.01 . 3 . . . . . 3 DT H72 . 53696 1 27 . 1 . 1 3 3 DT H73 H 1 1.877 0.01 . 3 . . . . . 3 DT H73 . 53696 1 28 . 1 . 1 3 3 DT P P 31 -4.609 0.05 . 1 . . . . . 3 DT P . 53696 1 29 . 1 . 1 4 4 DT H1' H 1 5.900 0.01 . 1 . . . . . 4 DT H1' . 53696 1 30 . 1 . 1 4 4 DT H2' H 1 1.790 0.01 . 1 . . . . . 4 DT H2' . 53696 1 31 . 1 . 1 4 4 DT H2'' H 1 2.257 0.01 . 1 . . . . . 4 DT H2'' . 53696 1 32 . 1 . 1 4 4 DT H3' H 1 4.590 0.01 . 1 . . . . . 4 DT H3' . 53696 1 33 . 1 . 1 4 4 DT H4' H 1 3.954 0.01 . 1 . . . . . 4 DT H4' . 53696 1 34 . 1 . 1 4 4 DT H5' H 1 3.904 0.01 . 2 . . . . . 4 DT H5' . 53696 1 35 . 1 . 1 4 4 DT H5'' H 1 3.869 0.01 . 2 . . . . . 4 DT H5'' . 53696 1 36 . 1 . 1 4 4 DT H6 H 1 7.509 0.01 . 1 . . . . . 4 DT H6 . 53696 1 37 . 1 . 1 4 4 DT H71 H 1 1.810 0.01 . 3 . . . . . 4 DT H71 . 53696 1 38 . 1 . 1 4 4 DT H72 H 1 1.810 0.01 . 3 . . . . . 4 DT H72 . 53696 1 39 . 1 . 1 4 4 DT H73 H 1 1.810 0.01 . 3 . . . . . 4 DT H73 . 53696 1 40 . 1 . 1 4 4 DT P P 31 -3.587 0.05 . 1 . . . . . 4 DT P . 53696 1 41 . 1 . 1 5 5 DT H1' H 1 6.125 0.01 . 1 . . . . . 5 DT H1' . 53696 1 42 . 1 . 1 5 5 DT H2' H 1 2.146 0.01 . 1 . . . . . 5 DT H2' . 53696 1 43 . 1 . 1 5 5 DT H2'' H 1 2.180 0.01 . 1 . . . . . 5 DT H2'' . 53696 1 44 . 1 . 1 5 5 DT H3' H 1 4.407 0.01 . 1 . . . . . 5 DT H3' . 53696 1 45 . 1 . 1 5 5 DT H4' H 1 4.120 0.01 . 1 . . . . . 5 DT H4' . 53696 1 46 . 1 . 1 5 5 DT H5' H 1 3.859 0.01 . 2 . . . . . 5 DT H5' . 53696 1 47 . 1 . 1 5 5 DT H5'' H 1 3.837 0.01 . 2 . . . . . 5 DT H5'' . 53696 1 48 . 1 . 1 5 5 DT H6 H 1 7.468 0.01 . 1 . . . . . 5 DT H6 . 53696 1 49 . 1 . 1 5 5 DT H71 H 1 1.525 0.01 . 3 . . . . . 5 DT H71 . 53696 1 50 . 1 . 1 5 5 DT H72 H 1 1.525 0.01 . 3 . . . . . 5 DT H72 . 53696 1 51 . 1 . 1 5 5 DT H73 H 1 1.525 0.01 . 3 . . . . . 5 DT H73 . 53696 1 52 . 1 . 1 5 5 DT P P 31 -4.062 0.05 . 1 . . . . . 5 DT P . 53696 1 53 . 1 . 1 6 6 DT H1' H 1 5.709 0.01 . 1 . . . . . 6 DT H1' . 53696 1 54 . 1 . 1 6 6 DT H2' H 1 1.923 0.01 . 1 . . . . . 6 DT H2' . 53696 1 55 . 1 . 1 6 6 DT H2'' H 1 2.453 0.01 . 1 . . . . . 6 DT H2'' . 53696 1 56 . 1 . 1 6 6 DT H3' H 1 4.631 0.01 . 1 . . . . . 6 DT H3' . 53696 1 57 . 1 . 1 6 6 DT H5'' H 1 3.582 0.01 . 2 . . . . . 6 DT H5'' . 53696 1 58 . 1 . 1 6 6 DT H6 H 1 7.157 0.01 . 1 . . . . . 6 DT H6 . 53696 1 59 . 1 . 1 6 6 DT H71 H 1 1.807 0.01 . 3 . . . . . 6 DT H71 . 53696 1 60 . 1 . 1 6 6 DT H72 H 1 1.807 0.01 . 3 . . . . . 6 DT H72 . 53696 1 61 . 1 . 1 6 6 DT H73 H 1 1.807 0.01 . 3 . . . . . 6 DT H73 . 53696 1 62 . 1 . 1 6 6 DT P P 31 -4.688 0.05 . 1 . . . . . 6 DT P . 53696 1 63 . 1 . 1 7 7 DG H1' H 1 6.138 0.01 . 1 . . . . . 7 DG H1' . 53696 1 64 . 1 . 1 7 7 DG H2' H 1 3.745 0.01 . 1 . . . . . 7 DG H2' . 53696 1 65 . 1 . 1 7 7 DG H2'' H 1 3.266 0.01 . 1 . . . . . 7 DG H2'' . 53696 1 66 . 1 . 1 7 7 DG H3' H 1 4.910 0.01 . 1 . . . . . 7 DG H3' . 53696 1 67 . 1 . 1 7 7 DG H4' H 1 4.457 0.01 . 1 . . . . . 7 DG H4' . 53696 1 68 . 1 . 1 7 7 DG H5' H 1 4.176 0.01 . 2 . . . . . 7 DG H5' . 53696 1 69 . 1 . 1 7 7 DG H5'' H 1 4.128 0.01 . 2 . . . . . 7 DG H5'' . 53696 1 70 . 1 . 1 7 7 DG H8 H 1 7.770 0.01 . 1 . . . . . 7 DG H8 . 53696 1 71 . 1 . 1 7 7 DG P P 31 -4.009 0.05 . 1 . . . . . 7 DG P . 53696 1 72 . 1 . 1 8 8 DG H1' H 1 5.961 0.01 . 1 . . . . . 8 DG H1' . 53696 1 73 . 1 . 1 8 8 DG H2' H 1 2.221 0.01 . 1 . . . . . 8 DG H2' . 53696 1 74 . 1 . 1 8 8 DG H2'' H 1 2.726 0.01 . 1 . . . . . 8 DG H2'' . 53696 1 75 . 1 . 1 8 8 DG H3' H 1 4.900 0.01 . 1 . . . . . 8 DG H3' . 53696 1 76 . 1 . 1 8 8 DG H4' H 1 4.731 0.01 . 1 . . . . . 8 DG H4' . 53696 1 77 . 1 . 1 8 8 DG H5' H 1 4.393 0.01 . 2 . . . . . 8 DG H5' . 53696 1 78 . 1 . 1 8 8 DG H5'' H 1 4.057 0.01 . 2 . . . . . 8 DG H5'' . 53696 1 79 . 1 . 1 8 8 DG H8 H 1 7.905 0.01 . 1 . . . . . 8 DG H8 . 53696 1 80 . 1 . 1 8 8 DG P P 31 -5.208 0.05 . 1 . . . . . 8 DG P . 53696 1 81 . 1 . 1 9 9 DT H1' H 1 6.556 0.01 . 1 . . . . . 9 DT H1' . 53696 1 82 . 1 . 1 9 9 DT H2' H 1 2.761 0.01 . 1 . . . . . 9 DT H2' . 53696 1 83 . 1 . 1 9 9 DT H2'' H 1 2.636 0.01 . 1 . . . . . 9 DT H2'' . 53696 1 84 . 1 . 1 9 9 DT H3' H 1 5.141 0.01 . 1 . . . . . 9 DT H3' . 53696 1 85 . 1 . 1 9 9 DT H4' H 1 4.847 0.01 . 1 . . . . . 9 DT H4' . 53696 1 86 . 1 . 1 9 9 DT H5' H 1 4.565 0.01 . 2 . . . . . 9 DT H5' . 53696 1 87 . 1 . 1 9 9 DT H5'' H 1 4.402 0.01 . 2 . . . . . 9 DT H5'' . 53696 1 88 . 1 . 1 9 9 DT H6 H 1 8.084 0.01 . 1 . . . . . 9 DT H6 . 53696 1 89 . 1 . 1 9 9 DT H71 H 1 1.929 0.01 . 3 . . . . . 9 DT H71 . 53696 1 90 . 1 . 1 9 9 DT H72 H 1 1.929 0.01 . 3 . . . . . 9 DT H72 . 53696 1 91 . 1 . 1 9 9 DT H73 H 1 1.929 0.01 . 3 . . . . . 9 DT H73 . 53696 1 92 . 1 . 1 9 9 DT P P 31 -5.470 0.05 . 1 . . . . . 9 DT P . 53696 1 93 . 1 . 1 10 10 DG H1' H 1 5.940 0.01 . 1 . . . . . 10 DG H1' . 53696 1 94 . 1 . 1 10 10 DG H2' H 1 2.585 0.01 . 1 . . . . . 10 DG H2' . 53696 1 95 . 1 . 1 10 10 DG H2'' H 1 2.676 0.01 . 1 . . . . . 10 DG H2'' . 53696 1 96 . 1 . 1 10 10 DG H3' H 1 5.106 0.01 . 1 . . . . . 10 DG H3' . 53696 1 97 . 1 . 1 10 10 DG H4' H 1 4.459 0.01 . 1 . . . . . 10 DG H4' . 53696 1 98 . 1 . 1 10 10 DG H5' H 1 4.424 0.01 . 2 . . . . . 10 DG H5' . 53696 1 99 . 1 . 1 10 10 DG H5'' H 1 4.225 0.01 . 2 . . . . . 10 DG H5'' . 53696 1 100 . 1 . 1 10 10 DG H8 H 1 7.149 0.01 . 1 . . . . . 10 DG H8 . 53696 1 101 . 1 . 1 10 10 DG P P 31 -2.299 0.05 . 1 . . . . . 10 DG P . 53696 1 102 . 1 . 1 11 11 DG H1' H 1 6.117 0.01 . 1 . . . . . 11 DG H1' . 53696 1 103 . 1 . 1 11 11 DG H2' H 1 2.742 0.01 . 1 . . . . . 11 DG H2' . 53696 1 104 . 1 . 1 11 11 DG H2'' H 1 2.675 0.01 . 1 . . . . . 11 DG H2'' . 53696 1 105 . 1 . 1 11 11 DG H3' H 1 5.029 0.01 . 1 . . . . . 11 DG H3' . 53696 1 106 . 1 . 1 11 11 DG H4' H 1 4.524 0.01 . 1 . . . . . 11 DG H4' . 53696 1 107 . 1 . 1 11 11 DG H5' H 1 4.184 0.01 . 2 . . . . . 11 DG H5' . 53696 1 108 . 1 . 1 11 11 DG H8 H 1 7.872 0.01 . 1 . . . . . 11 DG H8 . 53696 1 109 . 1 . 1 11 11 DG P P 31 -4.284 0.05 . 1 . . . . . 11 DG P . 53696 1 110 . 1 . 1 12 12 DT H1' H 1 5.775 0.01 . 1 . . . . . 12 DT H1' . 53696 1 111 . 1 . 1 12 12 DT H2' H 1 1.473 0.01 . 1 . . . . . 12 DT H2' . 53696 1 112 . 1 . 1 12 12 DT H2'' H 1 2.372 0.01 . 1 . . . . . 12 DT H2'' . 53696 1 113 . 1 . 1 12 12 DT H3' H 1 4.638 0.01 . 1 . . . . . 12 DT H3' . 53696 1 114 . 1 . 1 12 12 DT H4' H 1 4.110 0.01 . 1 . . . . . 12 DT H4' . 53696 1 115 . 1 . 1 12 12 DT H5' H 1 4.487 0.01 . 2 . . . . . 12 DT H5' . 53696 1 116 . 1 . 1 12 12 DT H5'' H 1 4.168 0.01 . 2 . . . . . 12 DT H5'' . 53696 1 117 . 1 . 1 12 12 DT H6 H 1 7.149 0.01 . 1 . . . . . 12 DT H6 . 53696 1 118 . 1 . 1 12 12 DT H71 H 1 1.881 0.01 . 3 . . . . . 12 DT H71 . 53696 1 119 . 1 . 1 12 12 DT H72 H 1 1.881 0.01 . 3 . . . . . 12 DT H72 . 53696 1 120 . 1 . 1 12 12 DT H73 H 1 1.881 0.01 . 3 . . . . . 12 DT H73 . 53696 1 121 . 1 . 1 12 12 DT P P 31 -4.898 0.05 . 1 . . . . . 12 DT P . 53696 1 122 . 1 . 1 13 13 DT H1' H 1 5.602 0.01 . 1 . . . . . 13 DT H1' . 53696 1 123 . 1 . 1 13 13 DT H2' H 1 2.134 0.01 . 1 . . . . . 13 DT H2' . 53696 1 124 . 1 . 1 13 13 DT H2'' H 1 1.997 0.01 . 1 . . . . . 13 DT H2'' . 53696 1 125 . 1 . 1 13 13 DT H3' H 1 4.620 0.01 . 1 . . . . . 13 DT H3' . 53696 1 126 . 1 . 1 13 13 DT H4' H 1 3.560 0.01 . 1 . . . . . 13 DT H4' . 53696 1 127 . 1 . 1 13 13 DT H5' H 1 3.666 0.01 . 2 . . . . . 13 DT H5' . 53696 1 128 . 1 . 1 13 13 DT H5'' H 1 3.617 0.01 . 2 . . . . . 13 DT H5'' . 53696 1 129 . 1 . 1 13 13 DT H6 H 1 7.338 0.01 . 1 . . . . . 13 DT H6 . 53696 1 130 . 1 . 1 13 13 DT H71 H 1 1.628 0.01 . 3 . . . . . 13 DT H71 . 53696 1 131 . 1 . 1 13 13 DT H72 H 1 1.628 0.01 . 3 . . . . . 13 DT H72 . 53696 1 132 . 1 . 1 13 13 DT H73 H 1 1.628 0.01 . 3 . . . . . 13 DT H73 . 53696 1 133 . 1 . 1 13 13 DT P P 31 -4.550 0.05 . 1 . . . . . 13 DT P . 53696 1 134 . 1 . 1 14 14 DT H1' H 1 5.461 0.01 . 1 . . . . . 14 DT H1' . 53696 1 135 . 1 . 1 14 14 DT H2' H 1 1.845 0.01 . 1 . . . . . 14 DT H2' . 53696 1 136 . 1 . 1 14 14 DT H2'' H 1 2.442 0.01 . 1 . . . . . 14 DT H2'' . 53696 1 137 . 1 . 1 14 14 DT H3' H 1 4.825 0.01 . 1 . . . . . 14 DT H3' . 53696 1 138 . 1 . 1 14 14 DT H4' H 1 4.540 0.01 . 1 . . . . . 14 DT H4' . 53696 1 139 . 1 . 1 14 14 DT H5' H 1 4.080 0.01 . 2 . . . . . 14 DT H5' . 53696 1 140 . 1 . 1 14 14 DT H5'' H 1 4.037 0.01 . 2 . . . . . 14 DT H5'' . 53696 1 141 . 1 . 1 14 14 DT H6 H 1 7.236 0.01 . 1 . . . . . 14 DT H6 . 53696 1 142 . 1 . 1 14 14 DT H71 H 1 1.569 0.01 . 3 . . . . . 14 DT H71 . 53696 1 143 . 1 . 1 14 14 DT H72 H 1 1.569 0.01 . 3 . . . . . 14 DT H72 . 53696 1 144 . 1 . 1 14 14 DT H73 H 1 1.569 0.01 . 3 . . . . . 14 DT H73 . 53696 1 145 . 1 . 1 14 14 DT P P 31 -4.094 0.05 . 1 . . . . . 14 DT P . 53696 1 146 . 1 . 1 15 15 DT H1' H 1 6.372 0.01 . 1 . . . . . 15 DT H1' . 53696 1 147 . 1 . 1 15 15 DT H2' H 1 2.184 0.01 . 1 . . . . . 15 DT H2' . 53696 1 148 . 1 . 1 15 15 DT H2'' H 1 2.463 0.01 . 1 . . . . . 15 DT H2'' . 53696 1 149 . 1 . 1 15 15 DT H3' H 1 4.551 0.01 . 1 . . . . . 15 DT H3' . 53696 1 150 . 1 . 1 15 15 DT H4' H 1 3.056 0.01 . 1 . . . . . 15 DT H4' . 53696 1 151 . 1 . 1 15 15 DT H5' H 1 3.042 0.01 . 2 . . . . . 15 DT H5' . 53696 1 152 . 1 . 1 15 15 DT H5'' H 1 2.882 0.01 . 2 . . . . . 15 DT H5'' . 53696 1 153 . 1 . 1 15 15 DT H6 H 1 7.667 0.01 . 1 . . . . . 15 DT H6 . 53696 1 154 . 1 . 1 15 15 DT H71 H 1 1.800 0.01 . 3 . . . . . 15 DT H71 . 53696 1 155 . 1 . 1 15 15 DT H72 H 1 1.800 0.01 . 3 . . . . . 15 DT H72 . 53696 1 156 . 1 . 1 15 15 DT H73 H 1 1.800 0.01 . 3 . . . . . 15 DT H73 . 53696 1 157 . 1 . 1 15 15 DT P P 31 -5.943 0.05 . 1 . . . . . 15 DT P . 53696 1 158 . 1 . 1 16 16 DG H1' H 1 6.139 0.01 . 1 . . . . . 16 DG H1' . 53696 1 159 . 1 . 1 16 16 DG H2' H 1 3.608 0.01 . 1 . . . . . 16 DG H2' . 53696 1 160 . 1 . 1 16 16 DG H2'' H 1 2.966 0.01 . 1 . . . . . 16 DG H2'' . 53696 1 161 . 1 . 1 16 16 DG H3' H 1 4.949 0.01 . 1 . . . . . 16 DG H3' . 53696 1 162 . 1 . 1 16 16 DG H4' H 1 4.490 0.01 . 1 . . . . . 16 DG H4' . 53696 1 163 . 1 . 1 16 16 DG H5' H 1 4.597 0.01 . 2 . . . . . 16 DG H5' . 53696 1 164 . 1 . 1 16 16 DG H5'' H 1 4.147 0.01 . 2 . . . . . 16 DG H5'' . 53696 1 165 . 1 . 1 16 16 DG H8 H 1 7.620 0.01 . 1 . . . . . 16 DG H8 . 53696 1 166 . 1 . 1 16 16 DG P P 31 -4.826 0.05 . 1 . . . . . 16 DG P . 53696 1 167 . 1 . 1 17 17 DG H1' H 1 6.245 0.01 . 1 . . . . . 17 DG H1' . 53696 1 168 . 1 . 1 17 17 DG H2' H 1 2.647 0.01 . 1 . . . . . 17 DG H2' . 53696 1 169 . 1 . 1 17 17 DG H2'' H 1 2.464 0.01 . 1 . . . . . 17 DG H2'' . 53696 1 170 . 1 . 1 17 17 DG H3' H 1 4.789 0.01 . 1 . . . . . 17 DG H3' . 53696 1 171 . 1 . 1 17 17 DG H4' H 1 4.276 0.01 . 1 . . . . . 17 DG H4' . 53696 1 172 . 1 . 1 17 17 DG H5' H 1 4.298 0.01 . 2 . . . . . 17 DG H5' . 53696 1 173 . 1 . 1 17 17 DG H5'' H 1 4.215 0.01 . 2 . . . . . 17 DG H5'' . 53696 1 174 . 1 . 1 17 17 DG H8 H 1 8.103 0.01 . 1 . . . . . 17 DG H8 . 53696 1 175 . 1 . 1 17 17 DG P P 31 -4.425 0.05 . 1 . . . . . 17 DG P . 53696 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 53696 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 15C_H2O _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-13C HMBC' . . . 53696 2 2 '2D 1H-1H NOESY' . . . 53696 2 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 1 $software_1 . . 53696 2 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 12.265 0.01 . 1 . . . . . 1 DG H1 . 53696 2 2 . 1 . 1 1 1 DG H1' H 1 5.953 0.01 . 1 . . . . . 1 DG H1' . 53696 2 3 . 1 . 1 1 1 DG H8 H 1 7.557 0.01 . 1 . . . . . 1 DG H8 . 53696 2 4 . 1 . 1 1 1 DG C5 C 13 115.790 0.20 . 1 . . . . . 1 DG C5 . 53696 2 5 . 1 . 1 2 2 DG H1 H 1 12.234 0.01 . 1 . . . . . 2 DG H1 . 53696 2 6 . 1 . 1 2 2 DG H1' H 1 6.042 0.01 . 1 . . . . . 2 DG H1' . 53696 2 7 . 1 . 1 2 2 DG H8 H 1 7.886 0.01 . 1 . . . . . 2 DG H8 . 53696 2 8 . 1 . 1 2 2 DG C5 C 13 115.127 0.20 . 1 . . . . . 2 DG C5 . 53696 2 9 . 1 . 1 3 3 DT H1' H 1 5.800 0.01 . 1 . . . . . 3 DT H1' . 53696 2 10 . 1 . 1 3 3 DT H6 H 1 7.319 0.01 . 1 . . . . . 3 DT H6 . 53696 2 11 . 1 . 1 4 4 DT H1' H 1 5.903 0.01 . 1 . . . . . 4 DT H1' . 53696 2 12 . 1 . 1 4 4 DT H6 H 1 7.509 0.01 . 1 . . . . . 4 DT H6 . 53696 2 13 . 1 . 1 7 7 DG H1 H 1 11.729 0.01 . 1 . . . . . 7 DG H1 . 53696 2 14 . 1 . 1 7 7 DG H1' H 1 6.135 0.01 . 1 . . . . . 7 DG H1' . 53696 2 15 . 1 . 1 7 7 DG H8 H 1 7.771 0.01 . 1 . . . . . 7 DG H8 . 53696 2 16 . 1 . 1 7 7 DG C5 C 13 115.996 0.20 . 1 . . . . . 7 DG C5 . 53696 2 17 . 1 . 1 8 8 DG H1 H 1 12.082 0.01 . 1 . . . . . 8 DG H1 . 53696 2 18 . 1 . 1 8 8 DG H1' H 1 5.967 0.01 . 1 . . . . . 8 DG H1' . 53696 2 19 . 1 . 1 8 8 DG H8 H 1 7.909 0.01 . 1 . . . . . 8 DG H8 . 53696 2 20 . 1 . 1 8 8 DG C5 C 13 114.532 0.20 . 1 . . . . . 8 DG C5 . 53696 2 21 . 1 . 1 10 10 DG H1 H 1 11.627 0.01 . 1 . . . . . 10 DG H1 . 53696 2 22 . 1 . 1 10 10 DG H1' H 1 5.936 0.01 . 1 . . . . . 10 DG H1' . 53696 2 23 . 1 . 1 10 10 DG H8 H 1 7.153 0.01 . 1 . . . . . 10 DG H8 . 53696 2 24 . 1 . 1 10 10 DG C5 C 13 116.415 0.20 . 1 . . . . . 10 DG C5 . 53696 2 25 . 1 . 1 11 11 DG H1 H 1 11.989 0.01 . 1 . . . . . 11 DG H1 . 53696 2 26 . 1 . 1 11 11 DG H1' H 1 6.116 0.01 . 1 . . . . . 11 DG H1' . 53696 2 27 . 1 . 1 11 11 DG H8 H 1 7.877 0.01 . 1 . . . . . 11 DG H8 . 53696 2 28 . 1 . 1 11 11 DG C5 C 13 114.350 0.20 . 1 . . . . . 11 DG C5 . 53696 2 29 . 1 . 1 12 12 DT H1' H 1 5.774 0.01 . 1 . . . . . 12 DT H1' . 53696 2 30 . 1 . 1 12 12 DT H6 H 1 7.146 0.01 . 1 . . . . . 12 DT H6 . 53696 2 31 . 1 . 1 13 13 DT H1' H 1 5.602 0.01 . 1 . . . . . 13 DT H1' . 53696 2 32 . 1 . 1 13 13 DT H6 H 1 7.335 0.01 . 1 . . . . . 13 DT H6 . 53696 2 33 . 1 . 1 14 14 DT H3 H 1 9.080 0.01 . 1 . . . . . 14 DT H3 . 53696 2 34 . 1 . 1 16 16 DG H1 H 1 12.690 0.01 . 1 . . . . . 16 DG H1 . 53696 2 35 . 1 . 1 16 16 DG H1' H 1 6.136 0.01 . 1 . . . . . 16 DG H1' . 53696 2 36 . 1 . 1 16 16 DG H8 H 1 7.626 0.01 . 1 . . . . . 16 DG H8 . 53696 2 37 . 1 . 1 16 16 DG C5 C 13 116.104 0.20 . 1 . . . . . 16 DG C5 . 53696 2 38 . 1 . 1 17 17 DG H1 H 1 12.008 0.01 . 1 . . . . . 17 DG H1 . 53696 2 39 . 1 . 1 17 17 DG H1' H 1 6.245 0.01 . 1 . . . . . 17 DG H1' . 53696 2 40 . 1 . 1 17 17 DG H8 H 1 8.101 0.01 . 1 . . . . . 17 DG H8 . 53696 2 41 . 1 . 1 17 17 DG C5 C 13 114.424 0.20 . 1 . . . . . 17 DG C5 . 53696 2 stop_ save_