data_19440 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19440 _Entry.Title ; NMR structure of DNA duplex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-08-20 _Entry.Accession_date 2013-08-20 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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.Entry_ID 1 Jolanta Brzezinska . . . 19440 2 Zofia Gdaniec . . . 19440 3 Lukasz Popenda . . . 19440 4 Wojciech Markiewicz . T. . 19440 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' . 19440 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 19440 'DNA duplex' . 19440 'Nucleic acid' . 19440 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 19440 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 160 19440 '31P chemical shifts' 14 19440 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 . . 2014-02-03 2013-08-20 update BMRB 'update entry citation' 19440 1 . . 2014-01-23 2013-08-20 original author 'original release' 19440 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19441 'spermine modified DNA duplex' 19440 PDB 2MCI 'BMRB Entry Tracking System' 19440 PDB 2MCJ 'spermine modified DNA duplex' 19440 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19440 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24361616 _Citation.Full_citation . _Citation.Title 'Polyaminooligonucleotide: NMR structure of duplex DNA containing a nucleoside with spermine residue, N-[4,9,13-triazatridecan-1-yl]-2'-deoxycytidine.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta' _Citation.Journal_name_full 'Biochimica et biophysica acta' _Citation.Journal_volume 1840 _Citation.Journal_issue 3 _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 1163 _Citation.Page_last 1170 _Citation.Year 2014 _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 Jolanta Brzezinska . . . 19440 1 2 Zofia Gdaniec . . . 19440 1 3 Lukasz Popenda . . . 19440 1 4 Wojciech Markiewicz . T. . 19440 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19440 _Assembly.ID 1 _Assembly.Name 'N-[4,9,13-triazatridecan-1-yl]-2-deoxycytidine modified duplex DNA' _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 'DNA (5'-D(*GP*TP*CP*GP*GP*CP*TP*G)-3')' 1 $DNA_(5'-D(*GP*TP*CP*GP*GP*CP*TP*G)-3') A . yes native no no . . . 19440 1 2 'DNA (5'-D(*CP*AP*GP*CP*CP*GP*AP*C)-3')' 2 $DNA_(5'-D(*CP*AP*GP*CP*CP*GP*AP*C)-3') B . yes native no no . . . 19440 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DNA_(5'-D(*GP*TP*CP*GP*GP*CP*TP*G)-3') _Entity.Sf_category entity _Entity.Sf_framecode DNA_(5'-D(*GP*TP*CP*GP*GP*CP*TP*G)-3') _Entity.Entry_ID 19440 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DNA_(5'-D(*GP*TP*CP*GP*GP*CP*TP*G)-3') _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code GTCGGCTG _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 8 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2458.635 _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 . 19440 1 2 . DT . 19440 1 3 . DC . 19440 1 4 . DG . 19440 1 5 . DG . 19440 1 6 . DC . 19440 1 7 . DT . 19440 1 8 . DG . 19440 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 19440 1 . DT 2 2 19440 1 . DC 3 3 19440 1 . DG 4 4 19440 1 . DG 5 5 19440 1 . DC 6 6 19440 1 . DT 7 7 19440 1 . DG 8 8 19440 1 stop_ save_ save_DNA_(5'-D(*CP*AP*GP*CP*CP*GP*AP*C)-3') _Entity.Sf_category entity _Entity.Sf_framecode DNA_(5'-D(*CP*AP*GP*CP*CP*GP*AP*C)-3') _Entity.Entry_ID 19440 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name DNA_(5'-D(*CP*AP*GP*CP*CP*GP*AP*C)-3') _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code CAGCCGAC _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 8 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2396.614 _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 . DC . 19440 2 2 . DA . 19440 2 3 . DG . 19440 2 4 . DC . 19440 2 5 . DC . 19440 2 6 . DG . 19440 2 7 . DA . 19440 2 8 . DC . 19440 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 . DC 1 1 19440 2 . DA 2 2 19440 2 . DG 3 3 19440 2 . DC 4 4 19440 2 . DC 5 5 19440 2 . DG 6 6 19440 2 . DA 7 7 19440 2 . DC 8 8 19440 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 19440 _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 $DNA_(5'-D(*GP*TP*CP*GP*GP*CP*TP*G)-3') . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19440 1 2 2 $DNA_(5'-D(*CP*AP*GP*CP*CP*GP*AP*C)-3') . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19440 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 19440 _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 $DNA_(5'-D(*GP*TP*CP*GP*GP*CP*TP*G)-3') . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'synthesized using phosphoramidite chemistry' . . 19440 1 2 2 $DNA_(5'-D(*CP*AP*GP*CP*CP*GP*AP*C)-3') . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'synthesized using phosphoramidite chemistry' . . 19440 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19440 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'DNA (5'-D(*GP*TP*CP*GP*GP*CP*TP*G)-3')' 'natural abundance' . . 1 $DNA_(5'-D(*GP*TP*CP*GP*GP*CP*TP*G)-3') . . 0.5 . . mM . . . . 19440 1 2 'DNA (5'-D(*CP*AP*GP*CP*CP*GP*AP*C)-3')' 'natural abundance' . . 2 $DNA_(5'-D(*CP*AP*GP*CP*CP*GP*AP*C)-3') . . 0.5 . . mM . . . . 19440 1 3 D2O '[U-100% 2H]' . . . . . . 100 . . % . . . . 19440 1 4 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 19440 1 5 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 19440 1 6 EDTA 'natural abundance' . . . . . . 0.1 . . mM . . . . 19440 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19440 _Sample.ID 2 _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 'DNA (5'-D(*GP*TP*CP*GP*GP*CP*TP*G)-3')' 'natural abundance' . . 1 $DNA_(5'-D(*GP*TP*CP*GP*GP*CP*TP*G)-3') . . 0.5 . . mM . . . . 19440 2 2 'DNA (5'-D(*CP*AP*GP*CP*CP*GP*AP*C)-3')' 'natural abundance' . . 2 $DNA_(5'-D(*CP*AP*GP*CP*CP*GP*AP*C)-3') . . 0.5 . . mM . . . . 19440 2 3 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 19440 2 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19440 2 5 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 19440 2 6 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 19440 2 7 EDTA 'natural abundance' . . . . . . 0.1 . . mM . . . . 19440 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 19440 _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' 60 . mM 19440 1 pH 7.0 . pH 19440 1 pressure 1 . atm 19440 1 temperature 298 . K 19440 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 19440 _Sample_condition_list.ID 2 _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' 60 . mM 19440 2 pH 7.0 . pH 19440 2 pressure 1 . atm 19440 2 temperature 283 . K 19440 2 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 19440 _Software.ID 1 _Software.Name X-PLOR_NIH _Software.Version v2.22 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 19440 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19440 1 'structure solution' 19440 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19440 _Software.ID 2 _Software.Name TOPSPIN _Software.Version v2.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19440 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19440 2 processing 19440 2 stop_ save_ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 19440 _Software.ID 3 _Software.Name Felix _Software.Version v2002 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 19440 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19440 3 'data analysis' 19440 3 'peak picking' 19440 3 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 19440 _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 19440 _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 . . . 19440 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 19440 _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 NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19440 1 2 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19440 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19440 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19440 1 5 '2D 1H-31P HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19440 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19440 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 19440 _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 . . . . . . . . . 19440 1 P 31 TMP phosphorus . . . . ppm 0.00 internal indirect 0.404808636 . . . . . . . . . 19440 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 19440 _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 19440 1 3 '2D 1H-1H TOCSY' . . . 19440 1 5 '2D 1H-31P HSQC' . . . 19440 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 DG H1' H 1 6.00 0.01 . 1 . . . A 1 DG H1' . 19440 1 2 . 1 1 1 1 DG H2' H 1 2.72 0.01 . 2 . . . A 1 DG H2' . 19440 1 3 . 1 1 1 1 DG H2'' H 1 2.79 0.01 . 2 . . . A 1 DG H2'' . 19440 1 4 . 1 1 1 1 DG H3' H 1 4.81 0.01 . 1 . . . A 1 DG H3' . 19440 1 5 . 1 1 1 1 DG H4' H 1 4.23 0.01 . 1 . . . A 1 DG H4' . 19440 1 6 . 1 1 1 1 DG H5' H 1 3.88 0.01 . 2 . . . A 1 DG H5' . 19440 1 7 . 1 1 1 1 DG H5'' H 1 3.79 0.01 . 2 . . . A 1 DG H5'' . 19440 1 8 . 1 1 1 1 DG H8 H 1 7.95 0.01 . 1 . . . A 1 DG H8 . 19440 1 9 . 1 1 2 2 DT H1' H 1 6.16 0.01 . 1 . . . A 2 DT H1' . 19440 1 10 . 1 1 2 2 DT H2' H 1 2.24 0.01 . 2 . . . A 2 DT H2' . 19440 1 11 . 1 1 2 2 DT H2'' H 1 2.56 0.01 . 2 . . . A 2 DT H2'' . 19440 1 12 . 1 1 2 2 DT H3' H 1 4.92 0.01 . 1 . . . A 2 DT H3' . 19440 1 13 . 1 1 2 2 DT H4' H 1 4.31 0.01 . 1 . . . A 2 DT H4' . 19440 1 14 . 1 1 2 2 DT H5' H 1 4.15 0.01 . 2 . . . A 2 DT H5' . 19440 1 15 . 1 1 2 2 DT H5'' H 1 4.15 0.01 . 2 . . . A 2 DT H5'' . 19440 1 16 . 1 1 2 2 DT H6 H 1 7.51 0.01 . 1 . . . A 2 DT H6 . 19440 1 17 . 1 1 2 2 DT P P 31 -1.39 0.01 . 1 . . . A 2 DT P . 19440 1 18 . 1 1 3 3 DC H1' H 1 5.70 0.01 . 1 . . . A 3 DC H1' . 19440 1 19 . 1 1 3 3 DC H2' H 1 2.00 0.01 . 2 . . . A 3 DC H2' . 19440 1 20 . 1 1 3 3 DC H2'' H 1 2.41 0.01 . 2 . . . A 3 DC H2'' . 19440 1 21 . 1 1 3 3 DC H3' H 1 4.86 0.01 . 1 . . . A 3 DC H3' . 19440 1 22 . 1 1 3 3 DC H4' H 1 4.13 0.01 . 1 . . . A 3 DC H4' . 19440 1 23 . 1 1 3 3 DC H5 H 1 5.64 0.01 . 1 . . . A 3 DC H5 . 19440 1 24 . 1 1 3 3 DC H5' H 1 4.01 0.01 . 2 . . . A 3 DC H5' . 19440 1 25 . 1 1 3 3 DC H5'' H 1 4.01 0.01 . 2 . . . A 3 DC H5'' . 19440 1 26 . 1 1 3 3 DC H6 H 1 7.46 0.01 . 1 . . . A 3 DC H6 . 19440 1 27 . 1 1 3 3 DC P P 31 -1.28 0.01 . 1 . . . A 3 DC P . 19440 1 28 . 1 1 4 4 DG H1' H 1 5.63 0.01 . 1 . . . A 4 DG H1' . 19440 1 29 . 1 1 4 4 DG H2' H 1 2.70 0.01 . 2 . . . A 4 DG H2' . 19440 1 30 . 1 1 4 4 DG H2'' H 1 2.75 0.01 . 2 . . . A 4 DG H2'' . 19440 1 31 . 1 1 4 4 DG H3' H 1 5.01 0.01 . 1 . . . A 4 DG H3' . 19440 1 32 . 1 1 4 4 DG H4' H 1 4.35 0.01 . 1 . . . A 4 DG H4' . 19440 1 33 . 1 1 4 4 DG H5' H 1 4.11 0.01 . 2 . . . A 4 DG H5' . 19440 1 34 . 1 1 4 4 DG H5'' H 1 4.01 0.01 . 2 . . . A 4 DG H5'' . 19440 1 35 . 1 1 4 4 DG H8 H 1 7.90 0.01 . 1 . . . A 4 DG H8 . 19440 1 36 . 1 1 4 4 DG P P 31 -0.97 0.01 . 1 . . . A 4 DG P . 19440 1 37 . 1 1 5 5 DG H1' H 1 5.94 0.01 . 1 . . . A 5 DG H1' . 19440 1 38 . 1 1 5 5 DG H2' H 1 2.62 0.01 . 2 . . . A 5 DG H2' . 19440 1 39 . 1 1 5 5 DG H2'' H 1 2.73 0.01 . 2 . . . A 5 DG H2'' . 19440 1 40 . 1 1 5 5 DG H3' H 1 4.98 0.01 . 1 . . . A 5 DG H3' . 19440 1 41 . 1 1 5 5 DG H4' H 1 4.42 0.01 . 1 . . . A 5 DG H4' . 19440 1 42 . 1 1 5 5 DG H5' H 1 4.20 0.01 . 2 . . . A 5 DG H5' . 19440 1 43 . 1 1 5 5 DG H5'' H 1 4.18 0.01 . 2 . . . A 5 DG H5'' . 19440 1 44 . 1 1 5 5 DG H8 H 1 7.77 0.01 . 1 . . . A 5 DG H8 . 19440 1 45 . 1 1 5 5 DG P P 31 -1.03 0.01 . 1 . . . A 5 DG P . 19440 1 46 . 1 1 6 6 DC H1' H 1 5.93 0.01 . 1 . . . A 6 DC H1' . 19440 1 47 . 1 1 6 6 DC H2' H 1 2.01 0.01 . 2 . . . A 6 DC H2' . 19440 1 48 . 1 1 6 6 DC H2'' H 1 2.47 0.01 . 2 . . . A 6 DC H2'' . 19440 1 49 . 1 1 6 6 DC H3' H 1 4.77 0.01 . 1 . . . A 6 DC H3' . 19440 1 50 . 1 1 6 6 DC H4' H 1 4.18 0.01 . 1 . . . A 6 DC H4' . 19440 1 51 . 1 1 6 6 DC H5 H 1 5.32 0.01 . 1 . . . A 6 DC H5 . 19440 1 52 . 1 1 6 6 DC H5' H 1 4.23 0.01 . 2 . . . A 6 DC H5' . 19440 1 53 . 1 1 6 6 DC H5'' H 1 4.11 0.01 . 2 . . . A 6 DC H5'' . 19440 1 54 . 1 1 6 6 DC H6 H 1 7.39 0.01 . 1 . . . A 6 DC H6 . 19440 1 55 . 1 1 6 6 DC P P 31 -1.15 0.01 . 1 . . . A 6 DC P . 19440 1 56 . 1 1 7 7 DT H1' H 1 5.88 0.01 . 1 . . . A 7 DT H1' . 19440 1 57 . 1 1 7 7 DT H2' H 1 1.99 0.01 . 2 . . . A 7 DT H2' . 19440 1 58 . 1 1 7 7 DT H2'' H 1 2.39 0.01 . 2 . . . A 7 DT H2'' . 19440 1 59 . 1 1 7 7 DT H3' H 1 4.85 0.01 . 1 . . . A 7 DT H3' . 19440 1 60 . 1 1 7 7 DT H4' H 1 4.13 0.01 . 1 . . . A 7 DT H4' . 19440 1 61 . 1 1 7 7 DT H5' H 1 4.07 0.01 . 2 . . . A 7 DT H5' . 19440 1 62 . 1 1 7 7 DT H5'' H 1 4.02 0.01 . 2 . . . A 7 DT H5'' . 19440 1 63 . 1 1 7 7 DT H6 H 1 7.34 0.01 . 1 . . . A 7 DT H6 . 19440 1 64 . 1 1 7 7 DT P P 31 -1.31 0.01 . 1 . . . A 7 DT P . 19440 1 65 . 1 1 8 8 DG H1' H 1 6.17 0.01 . 1 . . . A 8 DG H1' . 19440 1 66 . 1 1 8 8 DG H2' H 1 2.66 0.01 . 2 . . . A 8 DG H2' . 19440 1 67 . 1 1 8 8 DG H2'' H 1 2.37 0.01 . 2 . . . A 8 DG H2'' . 19440 1 68 . 1 1 8 8 DG H3' H 1 4.70 0.01 . 1 . . . A 8 DG H3' . 19440 1 69 . 1 1 8 8 DG H4' H 1 4.17 0.01 . 1 . . . A 8 DG H4' . 19440 1 70 . 1 1 8 8 DG H5' H 1 4.08 0.01 . 2 . . . A 8 DG H5' . 19440 1 71 . 1 1 8 8 DG H5'' H 1 4.08 0.01 . 2 . . . A 8 DG H5'' . 19440 1 72 . 1 1 8 8 DG H8 H 1 7.92 0.01 . 1 . . . A 8 DG H8 . 19440 1 73 . 1 1 8 8 DG P P 31 -1.04 0.01 . 1 . . . A 8 DG P . 19440 1 74 . 2 2 1 1 DC H1' H 1 5.62 0.01 . 1 . . . B 1 DC H1' . 19440 1 75 . 2 2 1 1 DC H2' H 1 1.82 0.01 . 2 . . . B 1 DC H2' . 19440 1 76 . 2 2 1 1 DC H2'' H 1 2.32 0.01 . 2 . . . B 1 DC H2'' . 19440 1 77 . 2 2 1 1 DC H3' H 1 4.68 0.01 . 1 . . . B 1 DC H3' . 19440 1 78 . 2 2 1 1 DC H4' H 1 4.04 0.01 . 1 . . . B 1 DC H4' . 19440 1 79 . 2 2 1 1 DC H5 H 1 5.96 0.01 . 1 . . . B 1 DC H5 . 19440 1 80 . 2 2 1 1 DC H5' H 1 3.71 0.01 . 2 . . . B 1 DC H5' . 19440 1 81 . 2 2 1 1 DC H5'' H 1 3.69 0.01 . 2 . . . B 1 DC H5'' . 19440 1 82 . 2 2 1 1 DC H6 H 1 7.68 0.01 . 1 . . . B 1 DC H6 . 19440 1 83 . 2 2 2 2 DA H1' H 1 5.98 0.01 . 1 . . . B 2 DA H1' . 19440 1 84 . 2 2 2 2 DA H2 H 1 7.86 0.01 . 1 . . . B 2 DA H2 . 19440 1 85 . 2 2 2 2 DA H2' H 1 2.80 0.01 . 2 . . . B 2 DA H2' . 19440 1 86 . 2 2 2 2 DA H2'' H 1 2.90 0.01 . 2 . . . B 2 DA H2'' . 19440 1 87 . 2 2 2 2 DA H3' H 1 5.04 0.01 . 1 . . . B 2 DA H3' . 19440 1 88 . 2 2 2 2 DA H4' H 1 4.38 0.01 . 1 . . . B 2 DA H4' . 19440 1 89 . 2 2 2 2 DA H5' H 1 4.11 0.01 . 2 . . . B 2 DA H5' . 19440 1 90 . 2 2 2 2 DA H5'' H 1 3.97 0.01 . 2 . . . B 2 DA H5'' . 19440 1 91 . 2 2 2 2 DA H8 H 1 8.28 0.01 . 1 . . . B 2 DA H8 . 19440 1 92 . 2 2 2 2 DA P P 31 -1.03 0.01 . 1 . . . B 2 DA P . 19440 1 93 . 2 2 3 3 DG H1' H 1 5.80 0.01 . 1 . . . B 3 DG H1' . 19440 1 94 . 2 2 3 3 DG H2' H 1 2.58 0.01 . 2 . . . B 3 DG H2' . 19440 1 95 . 2 2 3 3 DG H2'' H 1 2.64 0.01 . 2 . . . B 3 DG H2'' . 19440 1 96 . 2 2 3 3 DG H3' H 1 4.98 0.01 . 1 . . . B 3 DG H3' . 19440 1 97 . 2 2 3 3 DG H4' H 1 4.41 0.01 . 1 . . . B 3 DG H4' . 19440 1 98 . 2 2 3 3 DG H5' H 1 4.21 0.01 . 2 . . . B 3 DG H5' . 19440 1 99 . 2 2 3 3 DG H5'' H 1 4.21 0.01 . 2 . . . B 3 DG H5'' . 19440 1 100 . 2 2 3 3 DG H8 H 1 7.76 0.01 . 1 . . . B 3 DG H8 . 19440 1 101 . 2 2 3 3 DG P P 31 -1.16 0.01 . 1 . . . B 3 DG P . 19440 1 102 . 2 2 4 4 DC H1' H 1 5.96 0.01 . 1 . . . B 4 DC H1' . 19440 1 103 . 2 2 4 4 DC H2' H 1 2.04 0.01 . 2 . . . B 4 DC H2' . 19440 1 104 . 2 2 4 4 DC H2'' H 1 2.45 0.01 . 2 . . . B 4 DC H2'' . 19440 1 105 . 2 2 4 4 DC H3' H 1 4.80 0.01 . 1 . . . B 4 DC H3' . 19440 1 106 . 2 2 4 4 DC H4' H 1 4.22 0.01 . 1 . . . B 4 DC H4' . 19440 1 107 . 2 2 4 4 DC H5 H 1 5.26 0.01 . 1 . . . B 4 DC H5 . 19440 1 108 . 2 2 4 4 DC H5' H 1 4.16 0.01 . 2 . . . B 4 DC H5' . 19440 1 109 . 2 2 4 4 DC H5'' H 1 4.05 0.01 . 2 . . . B 4 DC H5'' . 19440 1 110 . 2 2 4 4 DC H6 H 1 7.35 0.01 . 1 . . . B 4 DC H6 . 19440 1 111 . 2 2 4 4 DC P P 31 -1.08 0.01 . 1 . . . B 4 DC P . 19440 1 112 . 2 2 5 5 DC H1' H 1 5.49 0.01 . 1 . . . B 5 DC H1' . 19440 1 113 . 2 2 5 5 DC H2' H 1 1.99 0.01 . 2 . . . B 5 DC H2' . 19440 1 114 . 2 2 5 5 DC H2'' H 1 2.33 0.01 . 2 . . . B 5 DC H2'' . 19440 1 115 . 2 2 5 5 DC H3' H 1 4.82 0.01 . 1 . . . B 5 DC H3' . 19440 1 116 . 2 2 5 5 DC H4' H 1 4.07 0.01 . 1 . . . B 5 DC H4' . 19440 1 117 . 2 2 5 5 DC H5 H 1 5.56 0.01 . 1 . . . B 5 DC H5 . 19440 1 118 . 2 2 5 5 DC H5' H 1 4.17 0.01 . 2 . . . B 5 DC H5' . 19440 1 119 . 2 2 5 5 DC H5'' H 1 4.17 0.01 . 2 . . . B 5 DC H5'' . 19440 1 120 . 2 2 5 5 DC H6 H 1 7.41 0.01 . 1 . . . B 5 DC H6 . 19440 1 121 . 2 2 5 5 DC P P 31 -1.19 0.01 . 1 . . . B 5 DC P . 19440 1 122 . 2 2 6 6 DG H1' H 1 5.61 0.01 . 1 . . . B 6 DG H1' . 19440 1 123 . 2 2 6 6 DG H2' H 1 2.71 0.01 . 2 . . . B 6 DG H2' . 19440 1 124 . 2 2 6 6 DG H2'' H 1 2.77 0.01 . 2 . . . B 6 DG H2'' . 19440 1 125 . 2 2 6 6 DG H3' H 1 5.00 0.01 . 1 . . . B 6 DG H3' . 19440 1 126 . 2 2 6 6 DG H4' H 1 4.35 0.01 . 1 . . . B 6 DG H4' . 19440 1 127 . 2 2 6 6 DG H5' H 1 4.02 0.01 . 2 . . . B 6 DG H5' . 19440 1 128 . 2 2 6 6 DG H5'' H 1 4.02 0.01 . 2 . . . B 6 DG H5'' . 19440 1 129 . 2 2 6 6 DG H8 H 1 7.91 0.01 . 1 . . . B 6 DG H8 . 19440 1 130 . 2 2 6 6 DG P P 31 -0.91 0.01 . 1 . . . B 6 DG P . 19440 1 131 . 2 2 7 7 DA H1' H 1 6.27 0.01 . 1 . . . B 7 DA H1' . 19440 1 132 . 2 2 7 7 DA H2 H 1 7.98 0.01 . 1 . . . B 7 DA H2 . 19440 1 133 . 2 2 7 7 DA H2' H 1 2.64 0.01 . 2 . . . B 7 DA H2' . 19440 1 134 . 2 2 7 7 DA H2'' H 1 2.88 0.01 . 2 . . . B 7 DA H2'' . 19440 1 135 . 2 2 7 7 DA H3' H 1 5.00 0.01 . 1 . . . B 7 DA H3' . 19440 1 136 . 2 2 7 7 DA H4' H 1 4.44 0.01 . 1 . . . B 7 DA H4' . 19440 1 137 . 2 2 7 7 DA H5' H 1 4.24 0.01 . 2 . . . B 7 DA H5' . 19440 1 138 . 2 2 7 7 DA H5'' H 1 4.22 0.01 . 2 . . . B 7 DA H5'' . 19440 1 139 . 2 2 7 7 DA H8 H 1 8.16 0.01 . 1 . . . B 7 DA H8 . 19440 1 140 . 2 2 7 7 DA P P 31 -1.11 0.01 . 1 . . . B 7 DA P . 19440 1 141 . 2 2 8 8 DC H1' H 1 6.03 0.01 . 1 . . . B 8 DC H1' . 19440 1 142 . 2 2 8 8 DC H2' H 1 2.07 0.01 . 2 . . . B 8 DC H2' . 19440 1 143 . 2 2 8 8 DC H2'' H 1 2.13 0.01 . 2 . . . B 8 DC H2'' . 19440 1 144 . 2 2 8 8 DC H3' H 1 4.46 0.01 . 1 . . . B 8 DC H3' . 19440 1 145 . 2 2 8 8 DC H4' H 1 4.00 0.01 . 1 . . . B 8 DC H4' . 19440 1 146 . 2 2 8 8 DC H5 H 1 5.32 0.01 . 1 . . . B 8 DC H5 . 19440 1 147 . 2 2 8 8 DC H5' H 1 4.27 0.01 . 2 . . . B 8 DC H5' . 19440 1 148 . 2 2 8 8 DC H5'' H 1 4.05 0.01 . 2 . . . B 8 DC H5'' . 19440 1 149 . 2 2 8 8 DC H6 H 1 7.31 0.01 . 1 . . . B 8 DC H6 . 19440 1 150 . 2 2 8 8 DC P P 31 -1.12 0.01 . 1 . . . B 8 DC P . 19440 1 stop_ save_ save_assigned_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 19440 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 0.01 _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 6 '2D 1H-1H NOESY' . . . 19440 2 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 2 2 DT H3 H 1 13.99 0.01 . 1 . . . A 2 DT H3 . 19440 2 2 . 1 1 2 2 DT H71 H 1 1.35 0.01 . 1 . . . A 2 DT H71 . 19440 2 3 . 1 1 2 2 DT H72 H 1 1.35 0.01 . 1 . . . A 2 DT H72 . 19440 2 4 . 1 1 2 2 DT H73 H 1 1.35 0.01 . 1 . . . A 2 DT H73 . 19440 2 5 . 1 1 3 3 DC H41 H 1 8.63 0.01 . 2 . . . A 3 DC H41 . 19440 2 6 . 1 1 3 3 DC H42 H 1 7.06 0.01 . 2 . . . A 3 DC H42 . 19440 2 7 . 1 1 4 4 DG H1 H 1 13.14 0.01 . 1 . . . A 4 DG H1 . 19440 2 8 . 1 1 5 5 DG H1 H 1 13.02 0.01 . 1 . . . A 5 DG H1 . 19440 2 9 . 1 1 6 6 DC H41 H 1 8.25 0.01 . 2 . . . A 6 DC H41 . 19440 2 10 . 1 1 6 6 DC H42 H 1 6.69 0.01 . 2 . . . A 6 DC H42 . 19440 2 11 . 1 1 7 7 DT H3 H 1 14.19 0.01 . 1 . . . A 7 DT H3 . 19440 2 12 . 1 1 7 7 DT H71 H 1 1.68 0.01 . 1 . . . A 7 DT H71 . 19440 2 13 . 1 1 7 7 DT H72 H 1 1.68 0.01 . 1 . . . A 7 DT H72 . 19440 2 14 . 1 1 7 7 DT H73 H 1 1.68 0.01 . 1 . . . A 7 DT H73 . 19440 2 15 . 2 2 1 1 DC H41 H 1 8.50 0.01 . 2 . . . B 1 DC H41 . 19440 2 16 . 2 2 1 1 DC H42 H 1 7.50 0.01 . 2 . . . B 1 DC H42 . 19440 2 17 . 2 2 3 3 DG H1 H 1 12.90 0.01 . 1 . . . B 3 DG H1 . 19440 2 18 . 2 2 4 4 DC H41 H 1 8.16 0.01 . 2 . . . B 4 DC H41 . 19440 2 19 . 2 2 4 4 DC H42 H 1 6.42 0.01 . 2 . . . B 4 DC H42 . 19440 2 20 . 2 2 5 5 DC H41 H 1 8.59 0.01 . 2 . . . B 5 DC H41 . 19440 2 21 . 2 2 5 5 DC H42 H 1 6.92 0.01 . 2 . . . B 5 DC H42 . 19440 2 22 . 2 2 6 6 DG H1 H 1 12.93 0.01 . 1 . . . B 6 DG H1 . 19440 2 23 . 2 2 8 8 DC H41 H 1 8.17 0.01 . 2 . . . B 8 DC H41 . 19440 2 24 . 2 2 8 8 DC H42 H 1 6.43 0.01 . 2 . . . B 8 DC H42 . 19440 2 stop_ save_