data_16291 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16291 _Entry.Title ; d(AGAGCTCT)2 plus Ru ligand 1:2 assignments ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-05-07 _Entry.Accession_date 2009-05-07 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details '1H assignments for d(AGAGCTCT)2 1:2 complex with Ru(tpm)(dppz)py' _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.Entry_ID 1 Phil Waywell . . . 16291 2 James Thomas . A. . 16291 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16291 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 55 16291 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 4 . . 2011-03-16 2009-05-07 update BMRB 'update ligand code' 16291 3 . . 2010-07-16 2009-05-07 update BMRB 'update DNA residue label to two-letter code' 16291 2 . . 2010-02-23 2009-05-07 update BMRB 'completed entry citation' 16291 1 . . 2010-02-01 2009-05-07 original author 'original release' 16291 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 16282 'free oligo' 16291 BMRB 16292 'd(CGAGCTCG)2 plus Ru ligand 1:2 assignments' 16291 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16291 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20108276 _Citation.Full_citation . _Citation.Title 'Structure of the Complex of [Ru(tpm)(dppz)py](2+) with a B-DNA Oligonucleotide-A Single-Substituent Binding Switch for a Metallo-Intercalator.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Chemistry _Citation.Journal_name_full 'Chemistry (Weinheim an der Bergstrasse, Germany)' _Citation.Journal_volume 16 _Citation.Journal_issue 8 _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 2407 _Citation.Page_last 2417 _Citation.Year 2010 _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.Entry_ID _Citation_author.Citation_ID 1 Philip Waywell . . . 16291 1 2 Veronica Gonzalez . . . 16291 1 3 Martin Gill . R. . 16291 1 4 Harry Adams . . . 16291 1 5 'Anthony J H M' Meijer . P. . 16291 1 6 Mike Williamson . A. . 16291 1 7 James Thomas . . . 16291 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'induced CD' 16291 1 intercalation 16291 1 luminescence 16291 1 'minor groove' 16291 1 ruthenium 16291 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16291 _Assembly.ID 1 _Assembly.Name '2:1 complex' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 'ligand intercalates symmetrically' _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 d(AGAGCTCT),1 1 $d(AGAGCTCT)2 A . yes native no no . . . 16291 1 2 d(AGAGCTCT),2 1 $d(AGAGCTCT)2 B . yes native no no . . . 16291 1 3 Ru(tpm)(dppz)py,1 2 $RuTDpy C . yes native no no . . . 16291 1 4 Ru(tpm)(dppz)py,2 2 $RuTDpy D . yes native no no . . . 16291 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_d(AGAGCTCT)2 _Entity.Sf_category entity _Entity.Sf_framecode d(AGAGCTCT)2 _Entity.Entry_ID 16291 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name d(AGAGCTCT)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 AGAGCTCT _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 RuTDpy _Entity.Nonpolymer_comp_label $chem_comp_RuTDpy _Entity.Number_of_monomers 8 _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 1 DA . 16291 1 2 2 DG . 16291 1 3 3 DA . 16291 1 4 4 DG . 16291 1 5 5 DC . 16291 1 6 6 DT . 16291 1 7 7 DC . 16291 1 8 8 DT . 16291 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 . DA 1 1 16291 1 . DG 2 2 16291 1 . DA 3 3 16291 1 . DG 4 4 16291 1 . DC 5 5 16291 1 . DT 6 6 16291 1 . DC 7 7 16291 1 . DT 8 8 16291 1 stop_ save_ save_RuTDpy _Entity.Sf_category entity _Entity.Sf_framecode RuTDpy _Entity.Entry_ID 16291 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name Ru(tpm)(dppz)py _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 RuTDpy _Entity.Nonpolymer_comp_label $chem_comp_RuTDpy _Entity.Number_of_monomers . _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 . RuTDpy . 16291 2 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 16291 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $d(AGAGCTCT)2 . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16291 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 16291 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $d(AGAGCTCT)2 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16291 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_RuTDpy _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_RuTDpy _Chem_comp.Entry_ID 16291 _Chem_comp.ID RuTDpy _Chem_comp.Provenance . _Chem_comp.Name Ru(tpm)(dppz)py _Chem_comp.Type . _Chem_comp.BMRB_code . _Chem_comp.PDB_code . _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2+ _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula . _Chem_comp.Formula_weight . _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name ru_tpm.tif _Chem_comp.Image_file_format tiff _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details 'Ligand intercalates symmetrically at both ends' _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16291 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '2:1 complex' _Sample.Aggregate_sample_number . _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 d(AGAGCTCT)2 'natural abundance' . . 1 $d(AGAGCTCT)2 . . 2 . . mM . . . . 16291 1 2 Ru(tpm)(dppz)py 'natural abundance' . . 2 $RuTDpy . . 4 . . mM . . . . 16291 1 3 D2O 'natural abundance' . . . . . . 100 . . % . . . . 16291 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 16291 _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 pH 7 . pH 16291 1 pressure 1 . atm 16291 1 temperature 308 . K 16291 1 stop_ save_ ############################ # Computer software used # ############################ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 16291 _Software.ID 1 _Software.Name FELIX _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 16291 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16291 1 processing 16291 1 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 16291 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16291 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 16291 _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 . 500 . . . 16291 1 2 spectrometer_2 Bruker Avance . 800 . . . 16291 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 16291 _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 DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16291 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16291 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16291 1 4 '2D 31P-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16291 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 16291 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . 1 $entry_citation . . 1 $entry_citation 16291 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 16291 _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 0.02 _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 DQF-COSY' . . . 16291 1 2 '2D 1H-1H TOCSY' . . . 16291 1 3 '2D 1H-1H NOESY' . . . 16291 1 4 '2D 31P-1H COSY' . . . 16291 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.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 DA H1' H 1 5.83 0.02 . 1 . . . . 1 A H1' . 16291 1 2 . 1 1 1 1 DA H2' H 1 2.23 0.02 . 2 . . . . 1 A H2' . 16291 1 3 . 1 1 1 1 DA H2'' H 1 2.39 0.02 . 2 . . . . 1 A H2'' . 16291 1 4 . 1 1 1 1 DA H3' H 1 4.75 0.02 . 1 . . . . 1 A H3' . 16291 1 5 . 1 1 1 1 DA H8 H 1 7.89 0.02 . 1 . . . . 1 A H8 . 16291 1 6 . 1 1 2 2 DG H1' H 1 5.23 0.02 . 1 . . . . 2 G H1' . 16291 1 7 . 1 1 2 2 DG H2' H 1 2.62 0.02 . 2 . . . . 2 G H2' . 16291 1 8 . 1 1 2 2 DG H2'' H 1 2.62 0.02 . 2 . . . . 2 G H2'' . 16291 1 9 . 1 1 2 2 DG H3' H 1 4.94 0.02 . 1 . . . . 2 G H3' . 16291 1 10 . 1 1 2 2 DG H8 H 1 7.80 0.02 . 1 . . . . 2 G H8 . 16291 1 11 . 1 1 3 3 DA H1' H 1 5.94 0.02 . 1 . . . . 3 A H1' . 16291 1 12 . 1 1 3 3 DA H2' H 1 2.76 0.02 . 2 . . . . 3 A H2' . 16291 1 13 . 1 1 3 3 DA H2'' H 1 2.76 0.02 . 2 . . . . 3 A H2'' . 16291 1 14 . 1 1 3 3 DA H3' H 1 5.07 0.02 . 1 . . . . 3 A H3' . 16291 1 15 . 1 1 3 3 DA H8 H 1 8.18 0.02 . 1 . . . . 3 A H8 . 16291 1 16 . 1 1 4 4 DG H2' H 1 2.45 0.02 . 2 . . . . 4 G H2' . 16291 1 17 . 1 1 4 4 DG H2'' H 1 2.54 0.02 . 2 . . . . 4 G H2'' . 16291 1 18 . 1 1 4 4 DG H3' H 1 4.87 0.02 . 1 . . . . 4 G H3' . 16291 1 19 . 1 1 4 4 DG H8 H 1 7.66 0.02 . 1 . . . . 4 G H8 . 16291 1 20 . 1 1 5 5 DC H6 H 1 7.22 0.02 . 1 . . . . 5 C H6 . 16291 1 21 . 1 1 6 6 DT H2' H 1 2.12 0.02 . 2 . . . . 6 T H2' . 16291 1 22 . 1 1 6 6 DT H2'' H 1 2.45 0.02 . 2 . . . . 6 T H2'' . 16291 1 23 . 1 1 6 6 DT H3' H 1 4.84 0.02 . 1 . . . . 6 T H3' . 16291 1 24 . 1 1 6 6 DT H6 H 1 7.37 0.02 . 1 . . . . 6 T H6 . 16291 1 25 . 1 1 6 6 DT H71 H 1 1.57 0.02 . 1 . . . . 6 T H7 . 16291 1 26 . 1 1 6 6 DT H72 H 1 1.57 0.02 . 1 . . . . 6 T H7 . 16291 1 27 . 1 1 6 6 DT H73 H 1 1.57 0.02 . 1 . . . . 6 T H7 . 16291 1 28 . 1 1 7 7 DC H1' H 1 5.93 0.02 . 1 . . . . 7 C H1' . 16291 1 29 . 1 1 7 7 DC H2' H 1 2.23 0.02 . 1 . . . . 7 C H2' . 16291 1 30 . 1 1 7 7 DC H2'' H 1 2.39 0.02 . 1 . . . . 7 C H2'' . 16291 1 31 . 1 1 7 7 DC H3' H 1 4.79 0.02 . 1 . . . . 7 C H3' . 16291 1 32 . 1 1 7 7 DC H6 H 1 7.60 0.02 . 1 . . . . 7 C H6 . 16291 1 33 . 1 1 8 8 DT H1' H 1 6.19 0.02 . 1 . . . . 8 T H1' . 16291 1 34 . 1 1 8 8 DT H2' H 1 2.29 0.02 . 2 . . . . 8 T H2' . 16291 1 35 . 1 1 8 8 DT H2'' H 1 2.29 0.02 . 2 . . . . 8 T H2'' . 16291 1 36 . 1 1 8 8 DT H3' H 1 4.53 0.02 . 1 . . . . 8 T H3' . 16291 1 37 . 1 1 8 8 DT H6 H 1 7.54 0.02 . 1 . . . . 8 T H6 . 16291 1 38 . 1 1 8 8 DT H71 H 1 1.74 0.02 . 1 . . . . 8 T H7 . 16291 1 39 . 1 1 8 8 DT H72 H 1 1.74 0.02 . 1 . . . . 8 T H7 . 16291 1 40 . 1 1 8 8 DT H73 H 1 1.74 0.02 . 1 . . . . 8 T H7 . 16291 1 41 . 2 2 1 1 RuTDpy H1 H 1 9.00 0.02 . 3 . . . . . Ru(tpm)(dppz)py H1 . 16291 1 42 . 2 2 1 1 RuTDpy H10 H 1 8.84 0.02 . 3 . . . . . Ru(tpm)(dppz)py H10 . 16291 1 43 . 2 2 1 1 RuTDpy H11 H 1 6.46 0.02 . 1 . . . . . Ru(tpm)(dppz)py H11 . 16291 1 44 . 2 2 1 1 RuTDpy H12 H 1 6.31 0.02 . 1 . . . . . Ru(tpm)(dppz)py H12 . 16291 1 45 . 2 2 1 1 RuTDpy H13 H 1 8.43 0.02 . 1 . . . . . Ru(tpm)(dppz)py H13 . 16291 1 46 . 2 2 1 1 RuTDpy H14 H 1 7.99 0.02 . 3 . . . . . Ru(tpm)(dppz)py H14 . 16291 1 47 . 2 2 1 1 RuTDpy H15 H 1 6.83 0.02 . 3 . . . . . Ru(tpm)(dppz)py H15 . 16291 1 48 . 2 2 1 1 RuTDpy H16 H 1 8.61 0.02 . 3 . . . . . Ru(tpm)(dppz)py H16 . 16291 1 49 . 2 2 1 1 RuTDpy H17 H 1 8.18 0.02 . 3 . . . . . Ru(tpm)(dppz)py H17 . 16291 1 50 . 2 2 1 1 RuTDpy H18 H 1 6.89 0.02 . 3 . . . . . Ru(tpm)(dppz)py H18 . 16291 1 51 . 2 2 1 1 RuTDpy H19 H 1 8.66 0.02 . 3 . . . . . Ru(tpm)(dppz)py H19 . 16291 1 52 . 2 2 1 1 RuTDpy H25 H 1 9.73 0.02 . 1 . . . . . Ru(tpm)(dppz)py H25 . 16291 1 53 . 2 2 1 1 RuTDpy H20 H 1 7.42 0.02 . 3 . . . . . Ru(tpm)(dppz)py H20 . 16291 1 54 . 2 2 1 1 RuTDpy H21 H 1 7.04 0.02 . 3 . . . . . Ru(tpm)(dppz)py H21 . 16291 1 55 . 2 2 1 1 RuTDpy H22 H 1 7.73 0.02 . 1 . . . . . Ru(tpm)(dppz)py H22 . 16291 1 stop_ save_