data_50625 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50625 _Entry.Title ; A (3+1) hybrid G-quadruplex containing right loop progression ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-12-08 _Entry.Accession_date 2020-12-08 _Entry.Last_release_date 2020-12-09 _Entry.Original_release_date 2020-12-09 _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 Wenqiang Fu . . . 0000-0001-7822-0271 50625 2 Haitao Jing . . . 0000-0002-8713-3345 50625 3 Na Zhang . . . 0000-0002-0710-2689 50625 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Quadruplex Structures by Solution NMR' . 50625 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 50625 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 24 50625 '15N chemical shifts' 12 50625 '1H chemical shifts' 201 50625 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 2 . . 2021-11-29 2020-12-08 update BMRB 'update entry citation' 50625 1 . . 2021-09-20 2020-12-08 original author 'original release' 50625 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50625 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34500466 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Two coexisting pseudo-mirror heteromolecular telomeric G-quadruplexes in opposite loop progressions differentially recognized by a low equivalent of Thioflavin T ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full . _Citation.Journal_volume 49 _Citation.Journal_issue 18 _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 10717 _Citation.Page_last 10734 _Citation.Year 2021 _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 Wenqiang Fu W. . . . 50625 1 2 Haitao Jing H. . . . 50625 1 3 Xiaojuan Xu X. . . . 50625 1 4 Suping Xu S. . . . 50625 1 5 Tao Wang T. . . . 50625 1 6 Wenxuan Hu W. . . . 50625 1 7 Huihui Li H. . . . 50625 1 8 Na Zhang N. . . . 50625 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50625 _Assembly.ID 1 _Assembly.Name 'Solution structure of a (3+1) hybrid G-quadruplex containing right loop progression' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _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 1 1 $entity_1 . . yes native no no . . . 50625 1 2 2 2 $entity_2 . . yes native no no . . . 50625 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50625 _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 ; GGGTTAGGGTTAGGG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 1,2,3,4,5,6,7,8,9,10,11,12,13,14,15 _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 15 _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 . 50625 1 2 . DG . 50625 1 3 . DG . 50625 1 4 . DT . 50625 1 5 . DT . 50625 1 6 . DA . 50625 1 7 . DG . 50625 1 8 . DG . 50625 1 9 . DG . 50625 1 10 . DT . 50625 1 11 . DT . 50625 1 12 . DA . 50625 1 13 . DG . 50625 1 14 . DG . 50625 1 15 . DG . 50625 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 50625 1 . DG 2 2 50625 1 . DG 3 3 50625 1 . DT 4 4 50625 1 . DT 5 5 50625 1 . DA 6 6 50625 1 . DG 7 7 50625 1 . DG 8 8 50625 1 . DG 9 9 50625 1 . DT 10 10 50625 1 . DT 11 11 50625 1 . DA 12 12 50625 1 . DG 13 13 50625 1 . DG 14 14 50625 1 . DG 15 15 50625 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 50625 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _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 ; TTAGGG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 21,22,23,24,25,26 _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 6 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _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 21 DT . 50625 2 2 22 DT . 50625 2 3 23 DA . 50625 2 4 24 DG . 50625 2 5 25 DG . 50625 2 6 26 DG . 50625 2 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 . DT 1 1 50625 2 . DT 2 2 50625 2 . DA 3 3 50625 2 . DG 4 4 50625 2 . DG 5 5 50625 2 . DG 6 6 50625 2 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 50625 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . 'telomere DNA sequence' 50625 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . 'telomere DNA sequence' 50625 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 50625 _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' . . . . . . . . . . . . . . . . 50625 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . 50625 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50625 _Sample.ID 1 _Sample.Name Sample_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 htel3DT 'natural abundance' . . 1 $entity_1 . . 4 . . mM . . . . 50625 1 2 P3 'natural abundance' . . 2 $entity_2 . . 4.2 . . mM . . . . 50625 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50625 _Sample.ID 2 _Sample.Name Sample_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 htel3DT 'natural abundance' . . 1 $entity_1 . . 4 . . mM . . . . 50625 2 2 P3 'natural abundance' . . 2 $entity_2 . . 4.2 . . mM . . . . 50625 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 50625 _Sample_condition_list.ID 1 _Sample_condition_list.Name Condition_1 _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' 0.1 . M 50625 1 pH 6.8 . pH 50625 1 pressure 1 . atm 50625 1 temperature 303 . K 50625 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50625 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.6.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50625 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50625 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50625 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 50625 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name NMR_spectrometer600 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 50625 _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-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50625 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50625 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50625 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50625 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 50625 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name Chem_shift_reference1 _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 DSS 'methyl protons' . . . . ppm 0.00 external indirect 1.000000000 . . . . . 50625 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 50625 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name chem_shift_list_1H _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-15N HSQC' . . . 50625 1 2 '2D 1H-13C HSQC' . . . 50625 1 3 '2D 1H-1H NOESY' . . . 50625 1 4 '2D 1H-1H NOESY' . . . 50625 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 . . 50625 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 11.82 . . . . . . . . 1 DG H1 . 50625 1 2 . 1 . 1 1 1 DG H1' H 1 5.89 . . . . . . . . 1 DG H1' . 50625 1 3 . 1 . 1 1 1 DG H2' H 1 2.87 . . . . . . . . 1 DG H2' . 50625 1 4 . 1 . 1 1 1 DG H2'' H 1 2.89 . . . . . . . . 1 DG H2'' . 50625 1 5 . 1 . 1 1 1 DG H3' H 1 4.98 . . . . . . . . 1 DG H3' . 50625 1 6 . 1 . 1 1 1 DG H4' H 1 4.33 . . . . . . . . 1 DG H4' . 50625 1 7 . 1 . 1 1 1 DG H5' H 1 3.83 . . . . . . . . 1 DG H5' . 50625 1 8 . 1 . 1 1 1 DG H5'' H 1 4.04 . . . . . . . . 1 DG H5'' . 50625 1 9 . 1 . 1 1 1 DG H8 H 1 7.38 . . . . . . . . 1 DG H8 . 50625 1 10 . 1 . 1 1 1 DG H21 H 1 10.44 . . . . . . . . 1 DG H21 . 50625 1 11 . 1 . 1 1 1 DG H22 H 1 6.33 . . . . . . . . 1 DG H22 . 50625 1 12 . 1 . 1 2 2 DG H1 H 1 11.73 . . . . . . . . 2 DG H1 . 50625 1 13 . 1 . 1 2 2 DG H1' H 1 5.68 . . . . . . . . 2 DG H1' . 50625 1 14 . 1 . 1 2 2 DG H2' H 1 2.61 . . . . . . . . 2 DG H2' . 50625 1 15 . 1 . 1 2 2 DG H2'' H 1 2.64 . . . . . . . . 2 DG H2'' . 50625 1 16 . 1 . 1 2 2 DG H3' H 1 5.09 . . . . . . . . 2 DG H3' . 50625 1 17 . 1 . 1 2 2 DG H4' H 1 4.34 . . . . . . . . 2 DG H4' . 50625 1 18 . 1 . 1 2 2 DG H5' H 1 4.18 . . . . . . . . 2 DG H5' . 50625 1 19 . 1 . 1 2 2 DG H8 H 1 8.18 . . . . . . . . 2 DG H8 . 50625 1 20 . 1 . 1 2 2 DG H21 H 1 10.03 . . . . . . . . 2 DG H21 . 50625 1 21 . 1 . 1 2 2 DG H22 H 1 6.67 . . . . . . . . 2 DG H22 . 50625 1 22 . 1 . 1 3 3 DG H1 H 1 11.35 . . . . . . . . 3 DG H1 . 50625 1 23 . 1 . 1 3 3 DG H1' H 1 6.10 . . . . . . . . 3 DG H1' . 50625 1 24 . 1 . 1 3 3 DG H2' H 1 2.66 . . . . . . . . 3 DG H2' . 50625 1 25 . 1 . 1 3 3 DG H2'' H 1 2.70 . . . . . . . . 3 DG H2'' . 50625 1 26 . 1 . 1 3 3 DG H3' H 1 5.02 . . . . . . . . 3 DG H3' . 50625 1 27 . 1 . 1 3 3 DG H4' H 1 4.23 . . . . . . . . 3 DG H4' . 50625 1 28 . 1 . 1 3 3 DG H5' H 1 4.08 . . . . . . . . 3 DG H5' . 50625 1 29 . 1 . 1 3 3 DG H5'' H 1 4.20 . . . . . . . . 3 DG H5'' . 50625 1 30 . 1 . 1 3 3 DG H8 H 1 8.03 . . . . . . . . 3 DG H8 . 50625 1 31 . 1 . 1 3 3 DG H21 H 1 8.74 . . . . . . . . 3 DG H21 . 50625 1 32 . 1 . 1 3 3 DG H22 H 1 7.14 . . . . . . . . 3 DG H22 . 50625 1 33 . 1 . 1 4 4 DT H1' H 1 6.00 . . . . . . . . 4 DT H1' . 50625 1 34 . 1 . 1 4 4 DT H2' H 1 2.14 . . . . . . . . 4 DT H2' . 50625 1 35 . 1 . 1 4 4 DT H2'' H 1 2.40 . . . . . . . . 4 DT H2'' . 50625 1 36 . 1 . 1 4 4 DT H3' H 1 4.69 . . . . . . . . 4 DT H3' . 50625 1 37 . 1 . 1 4 4 DT H4' H 1 3.96 . . . . . . . . 4 DT H4' . 50625 1 38 . 1 . 1 4 4 DT H5' H 1 4.48 . . . . . . . . 4 DT H5' . 50625 1 39 . 1 . 1 4 4 DT H6 H 1 7.44 . . . . . . . . 4 DT H6 . 50625 1 40 . 1 . 1 4 4 DT H71 H 1 1.76 . . . . . . . . 4 DT H71 . 50625 1 41 . 1 . 1 4 4 DT H72 H 1 1.76 . . . . . . . . 4 DT H72 . 50625 1 42 . 1 . 1 4 4 DT H73 H 1 1.76 . . . . . . . . 4 DT H73 . 50625 1 43 . 1 . 1 5 5 DT H1' H 1 5.83 . . . . . . . . 5 DT H1' . 50625 1 44 . 1 . 1 5 5 DT H2' H 1 1.65 . . . . . . . . 5 DT H2' . 50625 1 45 . 1 . 1 5 5 DT H2'' H 1 2.03 . . . . . . . . 5 DT H2'' . 50625 1 46 . 1 . 1 5 5 DT H3' H 1 4.45 . . . . . . . . 5 DT H3' . 50625 1 47 . 1 . 1 5 5 DT H6 H 1 7.14 . . . . . . . . 5 DT H6 . 50625 1 48 . 1 . 1 5 5 DT H71 H 1 1.64 . . . . . . . . 5 DT H71 . 50625 1 49 . 1 . 1 5 5 DT H72 H 1 1.64 . . . . . . . . 5 DT H72 . 50625 1 50 . 1 . 1 5 5 DT H73 H 1 1.64 . . . . . . . . 5 DT H73 . 50625 1 51 . 1 . 1 6 6 DA H1' H 1 5.64 . . . . . . . . 6 DA H1' . 50625 1 52 . 1 . 1 6 6 DA H2 H 1 7.35 . . . . . . . . 6 DA H2 . 50625 1 53 . 1 . 1 6 6 DA H2' H 1 1.82 . . . . . . . . 6 DA H2' . 50625 1 54 . 1 . 1 6 6 DA H2'' H 1 2.41 . . . . . . . . 6 DA H2'' . 50625 1 55 . 1 . 1 6 6 DA H3' H 1 4.61 . . . . . . . . 6 DA H3' . 50625 1 56 . 1 . 1 6 6 DA H4' H 1 3.85 . . . . . . . . 6 DA H4' . 50625 1 57 . 1 . 1 6 6 DA H5' H 1 2.72 . . . . . . . . 6 DA H5' . 50625 1 58 . 1 . 1 6 6 DA H5'' H 1 3.45 . . . . . . . . 6 DA H5'' . 50625 1 59 . 1 . 1 6 6 DA H8 H 1 7.61 . . . . . . . . 6 DA H8 . 50625 1 60 . 1 . 1 7 7 DG H1 H 1 10.96 . . . . . . . . 7 DG H1 . 50625 1 61 . 1 . 1 7 7 DG H1' H 1 5.97 . . . . . . . . 7 DG H1' . 50625 1 62 . 1 . 1 7 7 DG H2' H 1 3.16 . . . . . . . . 7 DG H2' . 50625 1 63 . 1 . 1 7 7 DG H2'' H 1 3.56 . . . . . . . . 7 DG H2'' . 50625 1 64 . 1 . 1 7 7 DG H3' H 1 4.98 . . . . . . . . 7 DG H3' . 50625 1 65 . 1 . 1 7 7 DG H8 H 1 7.14 . . . . . . . . 7 DG H8 . 50625 1 66 . 1 . 1 7 7 DG H21 H 1 9.01 . . . . . . . . 7 DG H21 . 50625 1 67 . 1 . 1 7 7 DG H22 H 1 6.68 . . . . . . . . 7 DG H22 . 50625 1 68 . 1 . 1 8 8 DG H1 H 1 10.72 . . . . . . . . 8 DG H1 . 50625 1 69 . 1 . 1 8 8 DG H1' H 1 5.74 . . . . . . . . 8 DG H1' . 50625 1 70 . 1 . 1 8 8 DG H2' H 1 2.52 . . . . . . . . 8 DG H2' . 50625 1 71 . 1 . 1 8 8 DG H2'' H 1 2.66 . . . . . . . . 8 DG H2'' . 50625 1 72 . 1 . 1 8 8 DG H3' H 1 4.97 . . . . . . . . 8 DG H3' . 50625 1 73 . 1 . 1 8 8 DG H5' H 1 4.22 . . . . . . . . 8 DG H5' . 50625 1 74 . 1 . 1 8 8 DG H8 H 1 7.52 . . . . . . . . 8 DG H8 . 50625 1 75 . 1 . 1 8 8 DG H21 H 1 9.39 . . . . . . . . 8 DG H21 . 50625 1 76 . 1 . 1 8 8 DG H22 H 1 6.88 . . . . . . . . 8 DG H22 . 50625 1 77 . 1 . 1 9 9 DG H1 H 1 10.66 . . . . . . . . 9 DG H1 . 50625 1 78 . 1 . 1 9 9 DG H1' H 1 5.77 . . . . . . . . 9 DG H1' . 50625 1 79 . 1 . 1 9 9 DG H2' H 1 2.56 . . . . . . . . 9 DG H2' . 50625 1 80 . 1 . 1 9 9 DG H2'' H 1 2.85 . . . . . . . . 9 DG H2'' . 50625 1 81 . 1 . 1 9 9 DG H3' H 1 5.11 . . . . . . . . 9 DG H3' . 50625 1 82 . 1 . 1 9 9 DG H4' H 1 4.34 . . . . . . . . 9 DG H4' . 50625 1 83 . 1 . 1 9 9 DG H5' H 1 4.19 . . . . . . . . 9 DG H5' . 50625 1 84 . 1 . 1 9 9 DG H8 H 1 7.19 . . . . . . . . 9 DG H8 . 50625 1 85 . 1 . 1 9 9 DG H21 H 1 9.74 . . . . . . . . 9 DG H21 . 50625 1 86 . 1 . 1 9 9 DG H22 H 1 6.68 . . . . . . . . 9 DG H22 . 50625 1 87 . 1 . 1 10 10 DT H1' H 1 6.38 . . . . . . . . 10 DT H1' . 50625 1 88 . 1 . 1 10 10 DT H2' H 1 2.43 . . . . . . . . 10 DT H2' . 50625 1 89 . 1 . 1 10 10 DT H2'' H 1 2.53 . . . . . . . . 10 DT H2'' . 50625 1 90 . 1 . 1 10 10 DT H3' H 1 4.97 . . . . . . . . 10 DT H3' . 50625 1 91 . 1 . 1 10 10 DT H4' H 1 4.43 . . . . . . . . 10 DT H4' . 50625 1 92 . 1 . 1 10 10 DT H6 H 1 7.84 . . . . . . . . 10 DT H6 . 50625 1 93 . 1 . 1 10 10 DT H71 H 1 1.97 . . . . . . . . 10 DT H71 . 50625 1 94 . 1 . 1 10 10 DT H72 H 1 1.97 . . . . . . . . 10 DT H72 . 50625 1 95 . 1 . 1 10 10 DT H73 H 1 1.97 . . . . . . . . 10 DT H73 . 50625 1 96 . 1 . 1 11 11 DT H1' H 1 5.80 . . . . . . . . 11 DT H1' . 50625 1 97 . 1 . 1 11 11 DT H2' H 1 0.99 . . . . . . . . 11 DT H2' . 50625 1 98 . 1 . 1 11 11 DT H2'' H 1 1.81 . . . . . . . . 11 DT H2'' . 50625 1 99 . 1 . 1 11 11 DT H3' H 1 4.72 . . . . . . . . 11 DT H3' . 50625 1 100 . 1 . 1 11 11 DT H4' H 1 4.15 . . . . . . . . 11 DT H4' . 50625 1 101 . 1 . 1 11 11 DT H6 H 1 7.21 . . . . . . . . 11 DT H6 . 50625 1 102 . 1 . 1 11 11 DT H71 H 1 1.51 . . . . . . . . 11 DT H71 . 50625 1 103 . 1 . 1 11 11 DT H72 H 1 1.51 . . . . . . . . 11 DT H72 . 50625 1 104 . 1 . 1 11 11 DT H73 H 1 1.51 . . . . . . . . 11 DT H73 . 50625 1 105 . 1 . 1 12 12 DA H1' H 1 6.56 . . . . . . . . 12 DA H1' . 50625 1 106 . 1 . 1 12 12 DA H2 H 1 8.44 . . . . . . . . 12 DA H2 . 50625 1 107 . 1 . 1 12 12 DA H2' H 1 2.84 . . . . . . . . 12 DA H2' . 50625 1 108 . 1 . 1 12 12 DA H2'' H 1 3.04 . . . . . . . . 12 DA H2'' . 50625 1 109 . 1 . 1 12 12 DA H3' H 1 5.13 . . . . . . . . 12 DA H3' . 50625 1 110 . 1 . 1 12 12 DA H4' H 1 4.62 . . . . . . . . 12 DA H4' . 50625 1 111 . 1 . 1 12 12 DA H5' H 1 3.92 . . . . . . . . 12 DA H5' . 50625 1 112 . 1 . 1 12 12 DA H5'' H 1 4.09 . . . . . . . . 12 DA H5'' . 50625 1 113 . 1 . 1 12 12 DA H8 H 1 8.42 . . . . . . . . 12 DA H8 . 50625 1 114 . 1 . 1 13 13 DG H1 H 1 11.04 . . . . . . . . 13 DG H1 . 50625 1 115 . 1 . 1 13 13 DG H1' H 1 6.13 . . . . . . . . 13 DG H1' . 50625 1 116 . 1 . 1 13 13 DG H2' H 1 3.02 . . . . . . . . 13 DG H2' . 50625 1 117 . 1 . 1 13 13 DG H2'' H 1 3.78 . . . . . . . . 13 DG H2'' . 50625 1 118 . 1 . 1 13 13 DG H3' H 1 5.01 . . . . . . . . 13 DG H3' . 50625 1 119 . 1 . 1 13 13 DG H4' H 1 4.50 . . . . . . . . 13 DG H4' . 50625 1 120 . 1 . 1 13 13 DG H5' H 1 4.38 . . . . . . . . 13 DG H5' . 50625 1 121 . 1 . 1 13 13 DG H8 H 1 7.43 . . . . . . . . 13 DG H8 . 50625 1 122 . 1 . 1 13 13 DG H21 H 1 8.19 . . . . . . . . 13 DG H21 . 50625 1 123 . 1 . 1 13 13 DG H22 H 1 7.68 . . . . . . . . 13 DG H22 . 50625 1 124 . 1 . 1 14 14 DG H1 H 1 10.77 . . . . . . . . 14 DG H1 . 50625 1 125 . 1 . 1 14 14 DG H1' H 1 5.93 . . . . . . . . 14 DG H1' . 50625 1 126 . 1 . 1 14 14 DG H2' H 1 2.36 . . . . . . . . 14 DG H2' . 50625 1 127 . 1 . 1 14 14 DG H2'' H 1 2.75 . . . . . . . . 14 DG H2'' . 50625 1 128 . 1 . 1 14 14 DG H3' H 1 4.80 . . . . . . . . 14 DG H3' . 50625 1 129 . 1 . 1 14 14 DG H4' H 1 4.39 . . . . . . . . 14 DG H4' . 50625 1 130 . 1 . 1 14 14 DG H5' H 1 4.26 . . . . . . . . 14 DG H5' . 50625 1 131 . 1 . 1 14 14 DG H5'' H 1 4.50 . . . . . . . . 14 DG H5'' . 50625 1 132 . 1 . 1 14 14 DG H8 H 1 7.36 . . . . . . . . 14 DG H8 . 50625 1 133 . 1 . 1 14 14 DG H21 H 1 9.23 . . . . . . . . 14 DG H21 . 50625 1 134 . 1 . 1 14 14 DG H22 H 1 5.86 . . . . . . . . 14 DG H22 . 50625 1 135 . 1 . 1 15 15 DG H1 H 1 10.52 . . . . . . . . 15 DG H1 . 50625 1 136 . 1 . 1 15 15 DG H1' H 1 6.32 . . . . . . . . 15 DG H1' . 50625 1 137 . 1 . 1 15 15 DG H2' H 1 2.51 . . . . . . . . 15 DG H2' . 50625 1 138 . 1 . 1 15 15 DG H2'' H 1 2.52 . . . . . . . . 15 DG H2'' . 50625 1 139 . 1 . 1 15 15 DG H3' H 1 4.67 . . . . . . . . 15 DG H3' . 50625 1 140 . 1 . 1 15 15 DG H4' H 1 4.39 . . . . . . . . 15 DG H4' . 50625 1 141 . 1 . 1 15 15 DG H5' H 1 4.27 . . . . . . . . 15 DG H5' . 50625 1 142 . 1 . 1 15 15 DG H8 H 1 7.70 . . . . . . . . 15 DG H8 . 50625 1 143 . 1 . 1 15 15 DG H21 H 1 9.25 . . . . . . . . 15 DG H21 . 50625 1 144 . 1 . 1 15 15 DG H22 H 1 6.39 . . . . . . . . 15 DG H22 . 50625 1 145 . 2 . 2 1 1 DT H1' H 1 5.93 . . . . . . . . 21 DT H1' . 50625 1 146 . 2 . 2 1 1 DT H2' H 1 2.18 . . . . . . . . 21 DT H2' . 50625 1 147 . 2 . 2 1 1 DT H2'' H 1 2.31 . . . . . . . . 21 DT H2'' . 50625 1 148 . 2 . 2 1 1 DT H3' H 1 4.62 . . . . . . . . 21 DT H3' . 50625 1 149 . 2 . 2 1 1 DT H4' H 1 4.01 . . . . . . . . 21 DT H4' . 50625 1 150 . 2 . 2 1 1 DT H5' H 1 3.65 . . . . . . . . 21 DT H5' . 50625 1 151 . 2 . 2 1 1 DT H6 H 1 7.39 . . . . . . . . 21 DT H6 . 50625 1 152 . 2 . 2 1 1 DT H71 H 1 1.56 . . . . . . . . 21 DT H71 . 50625 1 153 . 2 . 2 1 1 DT H72 H 1 1.56 . . . . . . . . 21 DT H72 . 50625 1 154 . 2 . 2 1 1 DT H73 H 1 1.56 . . . . . . . . 21 DT H73 . 50625 1 155 . 2 . 2 2 2 DT H1' H 1 5.83 . . . . . . . . 22 DT H1' . 50625 1 156 . 2 . 2 2 2 DT H2' H 1 1.96 . . . . . . . . 22 DT H2' . 50625 1 157 . 2 . 2 2 2 DT H2'' H 1 2.30 . . . . . . . . 22 DT H2'' . 50625 1 158 . 2 . 2 2 2 DT H3' H 1 4.59 . . . . . . . . 22 DT H3' . 50625 1 159 . 2 . 2 2 2 DT H4' H 1 4.10 . . . . . . . . 22 DT H4' . 50625 1 160 . 2 . 2 2 2 DT H5' H 1 3.98 . . . . . . . . 22 DT H5' . 50625 1 161 . 2 . 2 2 2 DT H6 H 1 7.09 . . . . . . . . 22 DT H6 . 50625 1 162 . 2 . 2 2 2 DT H71 H 1 1.50 . . . . . . . . 22 DT H71 . 50625 1 163 . 2 . 2 2 2 DT H72 H 1 1.50 . . . . . . . . 22 DT H72 . 50625 1 164 . 2 . 2 2 2 DT H73 H 1 1.50 . . . . . . . . 22 DT H73 . 50625 1 165 . 2 . 2 3 3 DA H1' H 1 6.24 . . . . . . . . 23 DA H1' . 50625 1 166 . 2 . 2 3 3 DA H2 H 1 7.76 . . . . . . . . 23 DA H2 . 50625 1 167 . 2 . 2 3 3 DA H2' H 1 1.86 . . . . . . . . 23 DA H2' . 50625 1 168 . 2 . 2 3 3 DA H2'' H 1 2.46 . . . . . . . . 23 DA H2'' . 50625 1 169 . 2 . 2 3 3 DA H3' H 1 4.69 . . . . . . . . 23 DA H3' . 50625 1 170 . 2 . 2 3 3 DA H4' H 1 4.13 . . . . . . . . 23 DA H4' . 50625 1 171 . 2 . 2 3 3 DA H5' H 1 3.62 . . . . . . . . 23 DA H5' . 50625 1 172 . 2 . 2 3 3 DA H5'' H 1 2.71 . . . . . . . . 23 DA H5'' . 50625 1 173 . 2 . 2 3 3 DA H8 H 1 7.77 . . . . . . . . 23 DA H8 . 50625 1 174 . 2 . 2 4 4 DG H1 H 1 11.13 . . . . . . . . 24 DG H1 . 50625 1 175 . 2 . 2 4 4 DG H1' H 1 6.07 . . . . . . . . 24 DG H1' . 50625 1 176 . 2 . 2 4 4 DG H2' H 1 2.90 . . . . . . . . 24 DG H2' . 50625 1 177 . 2 . 2 4 4 DG H2'' H 1 3.55 . . . . . . . . 24 DG H2'' . 50625 1 178 . 2 . 2 4 4 DG H3' H 1 4.91 . . . . . . . . 24 DG H3' . 50625 1 179 . 2 . 2 4 4 DG H4' H 1 4.46 . . . . . . . . 24 DG H4' . 50625 1 180 . 2 . 2 4 4 DG H8 H 1 7.37 . . . . . . . . 24 DG H8 . 50625 1 181 . 2 . 2 4 4 DG H21 H 1 9.20 . . . . . . . . 24 DG H21 . 50625 1 182 . 2 . 2 4 4 DG H22 H 1 6.83 . . . . . . . . 24 DG H22 . 50625 1 183 . 2 . 2 5 5 DG H1 H 1 11.14 . . . . . . . . 25 DG H1 . 50625 1 184 . 2 . 2 5 5 DG H1' H 1 6.00 . . . . . . . . 25 DG H1' . 50625 1 185 . 2 . 2 5 5 DG H2' H 1 2.61 . . . . . . . . 25 DG H2' . 50625 1 186 . 2 . 2 5 5 DG H2'' H 1 2.68 . . . . . . . . 25 DG H2'' . 50625 1 187 . 2 . 2 5 5 DG H3' H 1 5.08 . . . . . . . . 25 DG H3' . 50625 1 188 . 2 . 2 5 5 DG H4' H 1 4.45 . . . . . . . . 25 DG H4' . 50625 1 189 . 2 . 2 5 5 DG H5' H 1 4.31 . . . . . . . . 25 DG H5' . 50625 1 190 . 2 . 2 5 5 DG H8 H 1 7.72 . . . . . . . . 25 DG H8 . 50625 1 191 . 2 . 2 5 5 DG H21 H 1 9.52 . . . . . . . . 25 DG H21 . 50625 1 192 . 2 . 2 5 5 DG H22 H 1 6.42 . . . . . . . . 25 DG H22 . 50625 1 193 . 2 . 2 6 6 DG H1 H 1 11.22 . . . . . . . . 26 DG H1 . 50625 1 194 . 2 . 2 6 6 DG H1' H 1 6.52 . . . . . . . . 26 DG H1' . 50625 1 195 . 2 . 2 6 6 DG H2' H 1 2.54 . . . . . . . . 26 DG H2' . 50625 1 196 . 2 . 2 6 6 DG H2'' H 1 2.72 . . . . . . . . 26 DG H2'' . 50625 1 197 . 2 . 2 6 6 DG H4' H 1 4.39 . . . . . . . . 26 DG H4' . 50625 1 198 . 2 . 2 6 6 DG H5' H 1 4.26 . . . . . . . . 26 DG H5' . 50625 1 199 . 2 . 2 6 6 DG H8 H 1 8.11 . . . . . . . . 26 DG H8 . 50625 1 200 . 2 . 2 6 6 DG H21 H 1 8.41 . . . . . . . . 26 DG H21 . 50625 1 201 . 2 . 2 6 6 DG H22 H 1 7.75 . . . . . . . . 26 DG H22 . 50625 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 50625 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name chem_shift_list_13C_15N _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-15N HSQC' . . . 50625 2 2 '2D 1H-13C HSQC' . . . 50625 2 3 '2D 1H-1H NOESY' . . . 50625 2 4 '2D 1H-1H NOESY' . . . 50625 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 2 $software_2 . . 50625 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 C8 C 13 142.03 . . . . . . . . 1 DG C8 . 50625 2 2 . 1 . 1 1 1 DG N1 N 15 144.35 . . . . . . . . 1 DG N1 . 50625 2 3 . 1 . 1 2 2 DG C8 C 13 139.94 . . . . . . . . 2 DG C8 . 50625 2 4 . 1 . 1 2 2 DG N1 N 15 144.80 . . . . . . . . 2 DG N1 . 50625 2 5 . 1 . 1 3 3 DG C8 C 13 138.36 . . . . . . . . 3 DG C8 . 50625 2 6 . 1 . 1 3 3 DG N1 N 15 144.44 . . . . . . . . 3 DG N1 . 50625 2 7 . 1 . 1 4 4 DT C6 C 13 139.13 . . . . . . . . 4 DT C6 . 50625 2 8 . 1 . 1 5 5 DT C6 C 13 139.00 . . . . . . . . 5 DT C6 . 50625 2 9 . 1 . 1 6 6 DA C2 C 13 153.89 . . . . . . . . 6 DA C2 . 50625 2 10 . 1 . 1 6 6 DA C8 C 13 141.66 . . . . . . . . 6 DA C8 . 50625 2 11 . 1 . 1 7 7 DG C8 C 13 141.53 . . . . . . . . 7 DG C8 . 50625 2 12 . 1 . 1 7 7 DG N1 N 15 143.98 . . . . . . . . 7 DG N1 . 50625 2 13 . 1 . 1 8 8 DG C8 C 13 142.14 . . . . . . . . 8 DG C8 . 50625 2 14 . 1 . 1 8 8 DG N1 N 15 142.53 . . . . . . . . 8 DG N1 . 50625 2 15 . 1 . 1 9 9 DG C8 C 13 137.83 . . . . . . . . 9 DG C8 . 50625 2 16 . 1 . 1 9 9 DG N1 N 15 143.42 . . . . . . . . 9 DG N1 . 50625 2 17 . 1 . 1 10 10 DT C6 C 13 140.30 . . . . . . . . 10 DT C6 . 50625 2 18 . 1 . 1 11 11 DT C6 C 13 138.09 . . . . . . . . 11 DT C6 . 50625 2 19 . 1 . 1 12 12 DA C2 C 13 155.92 . . . . . . . . 12 DA C2 . 50625 2 20 . 1 . 1 12 12 DA C8 C 13 141.06 . . . . . . . . 12 DA C8 . 50625 2 21 . 1 . 1 13 13 DG C8 C 13 142.07 . . . . . . . . 13 DG C8 . 50625 2 22 . 1 . 1 13 13 DG N1 N 15 144.27 . . . . . . . . 13 DG N1 . 50625 2 23 . 1 . 1 14 14 DG C8 C 13 137.02 . . . . . . . . 14 DG C8 . 50625 2 24 . 1 . 1 14 14 DG N1 N 15 143.22 . . . . . . . . 14 DG N1 . 50625 2 25 . 1 . 1 15 15 DG C8 C 13 139.22 . . . . . . . . 15 DG C8 . 50625 2 26 . 1 . 1 15 15 DG N1 N 15 144.37 . . . . . . . . 15 DG N1 . 50625 2 27 . 2 . 2 1 1 DT C6 C 13 140.01 . . . . . . . . 21 DT C6 . 50625 2 28 . 2 . 2 2 2 DT C6 C 13 138.40 . . . . . . . . 22 DT C6 . 50625 2 29 . 2 . 2 3 3 DA C2 C 13 154.60 . . . . . . . . 23 DA C2 . 50625 2 30 . 2 . 2 3 3 DA C8 C 13 140.32 . . . . . . . . 23 DA C8 . 50625 2 31 . 2 . 2 4 4 DG C8 C 13 142.14 . . . . . . . . 24 DG C8 . 50625 2 32 . 2 . 2 4 4 DG N1 N 15 144.15 . . . . . . . . 24 DG N1 . 50625 2 33 . 2 . 2 5 5 DG C8 C 13 138.51 . . . . . . . . 25 DG C8 . 50625 2 34 . 2 . 2 5 5 DG N1 N 15 144.08 . . . . . . . . 25 DG N1 . 50625 2 35 . 2 . 2 6 6 DG C8 C 13 139.04 . . . . . . . . 26 DG C8 . 50625 2 36 . 2 . 2 6 6 DG N1 N 15 145.59 . . . . . . . . 26 DG N1 . 50625 2 stop_ save_