data_19890 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19890 _Entry.Title ; MINOR GROOVE RECOGNITION OF DNA BY THIAZOTROPSIN ANALOGUES ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-04-03 _Entry.Accession_date 2014-04-03 _Entry.Last_release_date 2014-07-17 _Entry.Original_release_date 2014-07-17 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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 H. Alniss . Y. . . 19890 2 M. Salvia . -V. . . 19890 3 M. Sadikov . . . . 19890 4 I. Golovchenko . . . . 19890 5 N. Anthony . G. . . 19890 6 A. Khalaf . I. . . 19890 7 S. Mackay . P. . . 19890 8 C. Suckling . J. . . 19890 9 J. Parkinson . A. . . 19890 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19890 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DNA RECOGNITION' . 19890 HIAZOTROPSINS . 19890 'ISOTHERMAL TITRATION CALORIMETRY NMR' . 19890 'MINOR GROOVE BINDER' . 19890 SELF-ASSEMBLY . 19890 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19890 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 82 19890 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 . . 2014-07-28 . original BMRB . 19890 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19888 'CGACGCGTCG with 5,6,7,8-TETRAHYDROBIOPTERIN' 19890 BMRB 19889 'CGACTAGTCG with AIK-18/51-1' 19890 PDB 2MNF 'BMRB Entry Tracking System' 19890 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 19890 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Minor Groove Recognition of DNA by Thiazotropsin Analogues ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'To be Published' _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 H. Alniss . Y. . . 19890 1 2 M. Salvia . -V. . . 19890 1 3 M. Sadikov . . . . 19890 1 4 I. Golovchenko . . . . 19890 1 5 N. Anthony . G. . . 19890 1 6 A. Khalaf . I. . . 19890 1 7 S. Mackay . P. . . 19890 1 8 C. Suckling . J. . . 19890 1 9 J. Parkinson . A. . . 19890 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19890 _Assembly.ID 1 _Assembly.Name 'CGACTAGTCG dimer' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _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 5'-D(*CP*GP*AP*CP*TP*AP*GP*TP*CP*G)-3'_1 1 $5'-D(*CP*GP*AP*CP*TP*AP*GP*TP*CP*G)-3' A . yes native no no . . . 19890 1 2 5'-D(*CP*GP*AP*CP*TP*AP*GP*TP*CP*G)-3'_2 1 $5'-D(*CP*GP*AP*CP*TP*AP*GP*TP*CP*G)-3' B . yes native no no . . . 19890 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_5'-D(*CP*GP*AP*CP*TP*AP*GP*TP*CP*G)-3' _Entity.Sf_category entity _Entity.Sf_framecode 5'-D(*CP*GP*AP*CP*TP*AP*GP*TP*CP*G)-3' _Entity.Entry_ID 19890 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 5'-D(*CP*GP*AP*CP*TP*AP*GP*TP*CP*G)-3' _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 ; CGACTAGTCG ; _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 10 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3045.029 _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 1 DC . 19890 1 2 2 DG . 19890 1 3 3 DA . 19890 1 4 4 DC . 19890 1 5 5 DT . 19890 1 6 6 DA . 19890 1 7 7 DG . 19890 1 8 8 DT . 19890 1 9 9 DC . 19890 1 10 10 DG . 19890 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 . DC 1 1 19890 1 . DG 2 2 19890 1 . DA 3 3 19890 1 . DC 4 4 19890 1 . DT 5 5 19890 1 . DA 6 6 19890 1 . DG 7 7 19890 1 . DT 8 8 19890 1 . DC 9 9 19890 1 . DG 10 10 19890 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 19890 _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 $5'-D(*CP*GP*AP*CP*TP*AP*GP*TP*CP*G)-3' . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . 19890 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 19890 _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 $5'-D(*CP*GP*AP*CP*TP*AP*GP*TP*CP*G)-3' . 'obtained from a vendor' . . . . . . . . . . . . . . . . 19890 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19890 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _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 5'-D(*CP*GP*AP*CP*TP*AP*GP*TP*CP*G)-3' 'natural abundance' . . 1 $5'-D(*CP*GP*AP*CP*TP*AP*GP*TP*CP*G)-3' . . 2 . . mM . . . . 19890 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19890 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19890 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 19890 _Sample_condition_list.ID 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' 0.05 . M 19890 1 pH 7.4 . pH 19890 1 pressure 1 . atm 19890 1 temperature 298 . K 19890 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19890 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19890 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19890 1 processing 19890 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19890 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 19890 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19890 2 'data analysis' 19890 2 'peak picking' 19890 2 stop_ save_ save_SYBYL _Software.Sf_category software _Software.Sf_framecode SYBYL _Software.Entry_ID 19890 _Software.ID 3 _Software.Type . _Software.Name SYBYL _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Tripos . . 19890 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 19890 3 'structure building' 19890 3 'structure solution' 19890 3 stop_ save_ save_MARDIGRAS _Software.Sf_category software _Software.Sf_framecode MARDIGRAS _Software.Entry_ID 19890 _Software.ID 4 _Software.Type . _Software.Name MARDIGRAS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Tripos . . 19890 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'NOE to distance restraint conversion' 19890 4 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 19890 _Software.ID 5 _Software.Type . _Software.Name AMBER _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 19890 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19890 5 'geometry optimization' 19890 5 'structure solution' 19890 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19890 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19890 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 19890 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 19890 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19890 1 2 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19890 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19890 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19890 _Chem_shift_reference.ID 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 H 1 TSP 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . 19890 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19890 _Assigned_chem_shift_list.ID 1 _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 $chemical_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 TOCSY' . . . 19890 1 2 '2D 1H-1H COSY' . . . 19890 1 3 '2D 1H-1H NOESY' . . . 19890 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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 DC H1' H 1 5.610 . . . . . . . A 1 DC H1' . 19890 1 2 . 1 1 1 1 DC H2' H 1 1.750 . . . . . . . A 1 DC H2' . 19890 1 3 . 1 1 1 1 DC H3' H 1 4.580 . . . . . . . A 1 DC H3' . 19890 1 4 . 1 1 1 1 DC H4' H 1 3.960 . . . . . . . A 1 DC H4' . 19890 1 5 . 1 1 1 1 DC H5 H 1 5.788 . . . . . . . A 1 DC H5 . 19890 1 6 . 1 1 1 1 DC H5' H 1 3.620 . . . . . . . A 1 DC H5' . 19890 1 7 . 1 1 1 1 DC H6 H 1 7.511 . . . . . . . A 1 DC H6 . 19890 1 8 . 1 1 2 2 DG H1 H 1 12.800 . . . . . . . A 2 DG H1 . 19890 1 9 . 1 1 2 2 DG H1' H 1 5.400 . . . . . . . A 2 DG H1' . 19890 1 10 . 1 1 2 2 DG H2' H 1 2.620 . . . . . . . A 2 DG H2' . 19890 1 11 . 1 1 2 2 DG H3' H 1 4.910 . . . . . . . A 2 DG H3' . 19890 1 12 . 1 1 2 2 DG H4' H 1 4.230 . . . . . . . A 2 DG H4' . 19890 1 13 . 1 1 2 2 DG H5' H 1 3.990 . . . . . . . A 2 DG H5' . 19890 1 14 . 1 1 2 2 DG H8 H 1 7.862 . . . . . . . A 2 DG H8 . 19890 1 15 . 1 1 3 3 DA H1' H 1 6.170 . . . . . . . A 3 DA H1' . 19890 1 16 . 1 1 3 3 DA H2 H 1 7.792 . . . . . . . A 3 DA H2 . 19890 1 17 . 1 1 3 3 DA H2' H 1 2.650 . . . . . . . A 3 DA H2' . 19890 1 18 . 1 1 3 3 DA H3' H 1 4.960 . . . . . . . A 3 DA H3' . 19890 1 19 . 1 1 3 3 DA H4' H 1 4.400 . . . . . . . A 3 DA H4' . 19890 1 20 . 1 1 3 3 DA H5' H 1 4.150 . . . . . . . A 3 DA H5' . 19890 1 21 . 1 1 3 3 DA H8 H 1 8.131 . . . . . . . A 3 DA H8 . 19890 1 22 . 1 1 4 4 DC H1' H 1 5.680 . . . . . . . A 4 DC H1' . 19890 1 23 . 1 1 4 4 DC H2' H 1 1.830 . . . . . . . A 4 DC H2' . 19890 1 24 . 1 1 4 4 DC H3' H 1 4.580 . . . . . . . A 4 DC H3' . 19890 1 25 . 1 1 4 4 DC H4' H 1 4.100 . . . . . . . A 4 DC H4' . 19890 1 26 . 1 1 4 4 DC H5 H 1 5.100 . . . . . . . A 4 DC H5 . 19890 1 27 . 1 1 4 4 DC H5' H 1 3.970 . . . . . . . A 4 DC H5' . 19890 1 28 . 1 1 4 4 DC H6 H 1 7.155 . . . . . . . A 4 DC H6 . 19890 1 29 . 1 1 4 4 DC H41 H 1 7.880 . . . . . . . A 4 DC H41 . 19890 1 30 . 1 1 4 4 DC H42 H 1 6.530 . . . . . . . A 4 DC H42 . 19890 1 31 . 1 1 5 5 DT H1' H 1 5.550 . . . . . . . A 5 DT H1' . 19890 1 32 . 1 1 5 5 DT H2' H 1 2.000 . . . . . . . A 5 DT H2' . 19890 1 33 . 1 1 5 5 DT H2'' H 1 2.360 . . . . . . . A 5 DT H2'' . 19890 1 34 . 1 1 5 5 DT H3 H 1 13.500 . . . . . . . A 5 DT H3 . 19890 1 35 . 1 1 5 5 DT H3' H 1 4.770 . . . . . . . A 5 DT H3' . 19890 1 36 . 1 1 5 5 DT H4' H 1 4.020 . . . . . . . A 5 DT H4' . 19890 1 37 . 1 1 5 5 DT H5' H 1 3.990 . . . . . . . A 5 DT H5' . 19890 1 38 . 1 1 5 5 DT H5'' H 1 3.970 . . . . . . . A 5 DT H5'' . 19890 1 39 . 1 1 5 5 DT H6 H 1 7.235 . . . . . . . A 5 DT H6 . 19890 1 40 . 1 1 5 5 DT H71 H 1 1.490 . . . . . . . A 5 DT H71 . 19890 1 41 . 1 1 5 5 DT H72 H 1 1.490 . . . . . . . A 5 DT H72 . 19890 1 42 . 1 1 5 5 DT H73 H 1 1.490 . . . . . . . A 5 DT H73 . 19890 1 43 . 1 1 6 6 DA H1' H 1 5.940 . . . . . . . A 6 DA H1' . 19890 1 44 . 1 1 6 6 DA H2 H 1 7.081 . . . . . . . A 6 DA H2 . 19890 1 45 . 1 1 6 6 DA H2' H 1 2.660 . . . . . . . A 6 DA H2' . 19890 1 46 . 1 1 6 6 DA H3' H 1 4.950 . . . . . . . A 6 DA H3' . 19890 1 47 . 1 1 6 6 DA H4' H 1 4.330 . . . . . . . A 6 DA H4' . 19890 1 48 . 1 1 6 6 DA H5' H 1 3.980 . . . . . . . A 6 DA H5' . 19890 1 49 . 1 1 6 6 DA H8 H 1 8.130 . . . . . . . A 6 DA H8 . 19890 1 50 . 1 1 7 7 DG H1 H 1 12.600 . . . . . . . A 7 DG H1 . 19890 1 51 . 1 1 7 7 DG H1' H 1 5.760 . . . . . . . A 7 DG H1' . 19890 1 52 . 1 1 7 7 DG H2' H 1 2.360 . . . . . . . A 7 DG H2' . 19890 1 53 . 1 1 7 7 DG H3' H 1 4.770 . . . . . . . A 7 DG H3' . 19890 1 54 . 1 1 7 7 DG H4' H 1 4.310 . . . . . . . A 7 DG H4' . 19890 1 55 . 1 1 7 7 DG H5' H 1 4.120 . . . . . . . A 7 DG H5' . 19890 1 56 . 1 1 7 7 DG H8 H 1 7.511 . . . . . . . A 7 DG H8 . 19890 1 57 . 1 1 8 8 DT H1' H 1 5.920 . . . . . . . A 8 DT H1' . 19890 1 58 . 1 1 8 8 DT H2' H 1 1.950 . . . . . . . A 8 DT H2' . 19890 1 59 . 1 1 8 8 DT H2'' H 1 2.350 . . . . . . . A 8 DT H2'' . 19890 1 60 . 1 1 8 8 DT H3 H 1 13.600 . . . . . . . A 8 DT H3 . 19890 1 61 . 1 1 8 8 DT H3' H 1 4.750 . . . . . . . A 8 DT H3' . 19890 1 62 . 1 1 8 8 DT H4' H 1 4.120 . . . . . . . A 8 DT H4' . 19890 1 63 . 1 1 8 8 DT H5'' H 1 4.110 . . . . . . . A 8 DT H5'' . 19890 1 64 . 1 1 8 8 DT H6 H 1 7.144 . . . . . . . A 8 DT H6 . 19890 1 65 . 1 1 8 8 DT H71 H 1 1.160 . . . . . . . A 8 DT H71 . 19890 1 66 . 1 1 8 8 DT H72 H 1 1.160 . . . . . . . A 8 DT H72 . 19890 1 67 . 1 1 8 8 DT H73 H 1 1.160 . . . . . . . A 8 DT H73 . 19890 1 68 . 1 1 9 9 DC H1' H 1 5.630 . . . . . . . A 9 DC H1' . 19890 1 69 . 1 1 9 9 DC H2' H 1 1.920 . . . . . . . A 9 DC H2' . 19890 1 70 . 1 1 9 9 DC H3' H 1 4.740 . . . . . . . A 9 DC H3' . 19890 1 71 . 1 1 9 9 DC H4' H 1 4.010 . . . . . . . A 9 DC H4' . 19890 1 72 . 1 1 9 9 DC H5 H 1 5.574 . . . . . . . A 9 DC H5 . 19890 1 73 . 1 1 9 9 DC H5' H 1 3.990 . . . . . . . A 9 DC H5' . 19890 1 74 . 1 1 9 9 DC H6 H 1 7.385 . . . . . . . A 9 DC H6 . 19890 1 75 . 1 1 9 9 DC H41 H 1 8.480 . . . . . . . A 9 DC H41 . 19890 1 76 . 1 1 9 9 DC H42 H 1 6.900 . . . . . . . A 9 DC H42 . 19890 1 77 . 1 1 10 10 DG H1' H 1 6.060 . . . . . . . A 10 DG H1' . 19890 1 78 . 1 1 10 10 DG H2' H 1 2.520 . . . . . . . A 10 DG H2' . 19890 1 79 . 1 1 10 10 DG H3' H 1 4.590 . . . . . . . A 10 DG H3' . 19890 1 80 . 1 1 10 10 DG H4' H 1 4.080 . . . . . . . A 10 DG H4' . 19890 1 81 . 1 1 10 10 DG H5' H 1 3.990 . . . . . . . A 10 DG H5' . 19890 1 82 . 1 1 10 10 DG H8 H 1 7.839 . . . . . . . A 10 DG H8 . 19890 1 stop_ save_