data_34565 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34565 _Entry.Title ; NMR structure of a DNA G-quadruplex containing two SP1 binding sites from HIV-1 promoter ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-10-07 _Entry.Accession_date 2020-10-07 _Entry.Last_release_date 2020-10-12 _Entry.Original_release_date 2020-10-12 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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 J. Marquevielle J. . . . 34565 2 S. Amrane S. . . . 34565 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 34565 G-quadruplex . 34565 HIV-1 . 34565 SP1 . 34565 Virus . 34565 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34565 spectral_peak_list 2 34565 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 108 34565 '1H chemical shifts' 208 34565 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 . . 2024-02-13 2020-10-07 update BMRB 'update entry citation' 34565 1 . . 2022-05-26 2020-10-07 original author 'original release' 34565 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7ALU 'BMRB Entry Tracking System' 34565 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34565 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37952768 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structure of a DNA G-quadruplex that Modulates SP1 Binding Sites Architecture in HIV-1 Promoter ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 436 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1089-8638 _Citation.Journal_CSD 0353 _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 168359 _Citation.Page_last 168359 _Citation.Year 2024 _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 A. 'De Rache' A. . . . 34565 1 2 J. Marquevielle J. . . . 34565 1 3 S. Bouaziz S. . . . 34565 1 4 B. Vialet B. . . . 34565 1 5 M. Andreola M. . . . 34565 1 6 J. Mergny J. . . . 34565 1 7 S. Amrane S. . . . 34565 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34565 _Assembly.ID 1 _Assembly.Name "DNA (5'-D(*AP*GP*GP*GP*AP*GP*GP*TP*GP*TP*GP*GP*CP*CP*TP*GP*GP*GP*CP*GP*GP*G)-3')" _Assembly.BMRB_code . _Assembly.Number_of_components . _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 unit_1 1 $entity_1 A A yes . . . . . . 34565 1 2 unit_2 2 $entity_K B A no . . . . . . 34565 1 3 unit_3 2 $entity_K C A no . . . . . . 34565 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34565 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; AGGGAGGTGTGGCCTGGGCG GG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 22 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6970.461 _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 . DA . 34565 1 2 . DG . 34565 1 3 . DG . 34565 1 4 . DG . 34565 1 5 . DA . 34565 1 6 . DG . 34565 1 7 . DG . 34565 1 8 . DT . 34565 1 9 . DG . 34565 1 10 . DT . 34565 1 11 . DG . 34565 1 12 . DG . 34565 1 13 . DC . 34565 1 14 . DC . 34565 1 15 . DT . 34565 1 16 . DG . 34565 1 17 . DG . 34565 1 18 . DG . 34565 1 19 . DC . 34565 1 20 . DG . 34565 1 21 . DG . 34565 1 22 . DG . 34565 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 34565 1 . DG 2 2 34565 1 . DG 3 3 34565 1 . DG 4 4 34565 1 . DA 5 5 34565 1 . DG 6 6 34565 1 . DG 7 7 34565 1 . DT 8 8 34565 1 . DG 9 9 34565 1 . DT 10 10 34565 1 . DG 11 11 34565 1 . DG 12 12 34565 1 . DC 13 13 34565 1 . DC 14 14 34565 1 . DT 15 15 34565 1 . DG 16 16 34565 1 . DG 17 17 34565 1 . DG 18 18 34565 1 . DC 19 19 34565 1 . DG 20 20 34565 1 . DG 21 21 34565 1 . DG 22 22 34565 1 stop_ save_ save_entity_K _Entity.Sf_category entity _Entity.Sf_framecode entity_K _Entity.Entry_ID 34565 _Entity.ID 2 _Entity.BMRB_code K _Entity.Name entity_K _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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID K _Entity.Nonpolymer_comp_label $chem_comp_K _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 39.098 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'POTASSIUM ION' BMRB 34565 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'POTASSIUM ION' BMRB 34565 2 K 'Three letter code' 34565 2 stop_ 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 K $chem_comp_K 34565 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 34565 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 11676 organism . 'Human immunodeficiency virus 1' HIV-1 . . Viruses . Lentivirus HIV-1 . . . . . . . . . . . . . 34565 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 34565 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34565 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_K _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_K _Chem_comp.Entry_ID 34565 _Chem_comp.ID K _Chem_comp.Provenance PDB _Chem_comp.Name 'POTASSIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code K _Chem_comp.PDB_code K _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code K _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/K/q+1 _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 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula K _Chem_comp.Formula_weight 39.098 _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 . _Chem_comp.Image_file_format . _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 no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/K/q+1 InChI InChI 1.03 34565 K NPYPAHLBTDXSSS-UHFFFAOYSA-N InChIKey InChI 1.03 34565 K [K+] SMILES ACDLabs 10.04 34565 K [K+] SMILES CACTVS 3.341 34565 K [K+] SMILES 'OpenEye OEToolkits' 1.5.0 34565 K [K+] SMILES_CANONICAL CACTVS 3.341 34565 K [K+] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34565 K stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID potassium 'SYSTEMATIC NAME' ACDLabs 10.04 34565 K 'potassium(+1) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34565 K stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID K K K K . K . . N 1 . . . 1 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 34565 K stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34565 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '2.4 mM None HIVpro2, 100% D2O' _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 HIVpro2 'natural abundance' . . 1 $entity_1 . . 2.4 . . mM . . . . 34565 1 2 KCl 'natural abundance' . . . . . . 70 . . mM . . . . 34565 1 3 KPi 'natural abundance' . . . . . . 20 . . mM . . . . 34565 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34565 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '857 uM None HIVpro2, 90% H2O/10% D2O' _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 HIVpro2 'natural abundance' . . 1 $entity_1 . . 857 . . uM . . . . 34565 2 2 KCl 'natural abundance' . . . . . . 70 . . mM . . . . 34565 2 3 KPi 'natural abundance' . . . . . . 20 . . mM . . . . 34565 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 34565 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 90 . mM 34565 1 pH 6.9 . pH 34565 1 pressure 1 . atm 34565 1 temperature 293 . K 34565 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34565 _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' . . 34565 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 34565 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34565 _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 . . 34565 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34565 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34565 _Software.ID 3 _Software.Type . _Software.Name ARIA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 34565 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34565 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34565 _Software.ID 4 _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' . . 34565 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34565 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34565 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 400 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34565 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 34565 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _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 34565 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 NMR_spectrometer_1 Bruker 'AVANCE III' . 400 . . . 34565 1 2 NMR_spectrometer_2 Bruker 'AVANCE III' . 700 . . . 34565 1 3 NMR_spectrometer_3 Bruker 'AVANCE III' . 800 . . . 34565 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 34565 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 34565 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 34565 1 3 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34565 1 4 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34565 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34565 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 34565 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 water protons . . . . ppm 4.7 na direct 1.0 . . . . . 34565 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34565 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 34565 1 2 '2D 1H-1H NOESY' . . . 34565 1 3 '2D 1H-13C HSQC aromatic' . . . 34565 1 4 '2D 1H-13C HSQC aliphatic' . . . 34565 1 5 '2D 1H-1H TOCSY' . . . 34565 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 DA H1' H 1 5.96650 0.00255 . . . . . . A 1 DA H1' . 34565 1 2 . 1 . 1 1 1 DA H2 H 1 7.26600 0 . . . . . . A 1 DA H2 . 34565 1 3 . 1 . 1 1 1 DA H2' H 1 1.85857 0.00444 . . . . . . A 1 DA H2' . 34565 1 4 . 1 . 1 1 1 DA H2'' H 1 2.41857 0.00529 . . . . . . A 1 DA H2'' . 34565 1 5 . 1 . 1 1 1 DA H3' H 1 4.56200 0 . . . . . . A 1 DA H3' . 34565 1 6 . 1 . 1 1 1 DA H4' H 1 3.72914 0.00210 . . . . . . A 1 DA H4' . 34565 1 7 . 1 . 1 1 1 DA H5' H 1 2.86412 0.00989 . . . . . . A 1 DA H5' . 34565 1 8 . 1 . 1 1 1 DA H5'' H 1 3.23650 0.00497 . . . . . . A 1 DA H5'' . 34565 1 9 . 1 . 1 1 1 DA H8 H 1 7.82685 0.00199 . . . . . . A 1 DA H8 . 34565 1 10 . 1 . 1 1 1 DA C1' C 13 84.76900 0 . . . . . . A 1 DA C1' . 34565 1 11 . 1 . 1 1 1 DA C2 C 13 150.82200 0 . . . . . . A 1 DA C2 . 34565 1 12 . 1 . 1 1 1 DA C2' C 13 40.06900 0 . . . . . . A 1 DA C2' . 34565 1 13 . 1 . 1 1 1 DA C4' C 13 85.47300 0 . . . . . . A 1 DA C4' . 34565 1 14 . 1 . 1 1 1 DA C5' C 13 60.94400 0 . . . . . . A 1 DA C5' . 34565 1 15 . 1 . 1 1 1 DA C8 C 13 138.33800 0 . . . . . . A 1 DA C8 . 34565 1 16 . 1 . 1 2 2 DG H1 H 1 11.20457 0.00405 . . . . . . A 2 DG H1 . 34565 1 17 . 1 . 1 2 2 DG H1' H 1 5.95709 0.00223 . . . . . . A 2 DG H1' . 34565 1 18 . 1 . 1 2 2 DG H2' H 1 2.85400 0.00273 . . . . . . A 2 DG H2' . 34565 1 19 . 1 . 1 2 2 DG H2'' H 1 3.54740 0.00338 . . . . . . A 2 DG H2'' . 34565 1 20 . 1 . 1 2 2 DG H3' H 1 4.79600 0.00141 . . . . . . A 2 DG H3' . 34565 1 21 . 1 . 1 2 2 DG H4' H 1 4.33233 0.00499 . . . . . . A 2 DG H4' . 34565 1 22 . 1 . 1 2 2 DG H5' H 1 4.12450 5.00000e-04 . . . . . . A 2 DG H5' . 34565 1 23 . 1 . 1 2 2 DG H5'' H 1 4.20320 0.00426 . . . . . . A 2 DG H5'' . 34565 1 24 . 1 . 1 2 2 DG H8 H 1 7.28153 0.00393 . . . . . . A 2 DG H8 . 34565 1 25 . 1 . 1 2 2 DG H21 H 1 8.91267 0.00850 . . . . . . A 2 DG H21 . 34565 1 26 . 1 . 1 2 2 DG C1' C 13 86.65000 0 . . . . . . A 2 DG C1' . 34565 1 27 . 1 . 1 2 2 DG C4' C 13 85.07000 0 . . . . . . A 2 DG C4' . 34565 1 28 . 1 . 1 2 2 DG C8 C 13 139.08300 0 . . . . . . A 2 DG C8 . 34565 1 29 . 1 . 1 3 3 DG H1 H 1 11.74925 0.00373 . . . . . . A 3 DG H1 . 34565 1 30 . 1 . 1 3 3 DG H1' H 1 5.72125 0.00323 . . . . . . A 3 DG H1' . 34565 1 31 . 1 . 1 3 3 DG H2' H 1 2.51800 0.00524 . . . . . . A 3 DG H2' . 34565 1 32 . 1 . 1 3 3 DG H2'' H 1 2.64938 0.00760 . . . . . . A 3 DG H2'' . 34565 1 33 . 1 . 1 3 3 DG H3' H 1 4.93233 0.00364 . . . . . . A 3 DG H3' . 34565 1 34 . 1 . 1 3 3 DG H4' H 1 4.33260 0.00314 . . . . . . A 3 DG H4' . 34565 1 35 . 1 . 1 3 3 DG H5' H 1 4.12350 0.00150 . . . . . . A 3 DG H5' . 34565 1 36 . 1 . 1 3 3 DG H5'' H 1 4.12350 0.00150 . . . . . . A 3 DG H5'' . 34565 1 37 . 1 . 1 3 3 DG H8 H 1 7.96219 0.00210 . . . . . . A 3 DG H8 . 34565 1 38 . 1 . 1 3 3 DG H21 H 1 10.16550 0.00112 . . . . . . A 3 DG H21 . 34565 1 39 . 1 . 1 3 3 DG C1' C 13 80.63300 0 . . . . . . A 3 DG C1' . 34565 1 40 . 1 . 1 3 3 DG C2' C 13 39.23900 0 . . . . . . A 3 DG C2' . 34565 1 41 . 1 . 1 3 3 DG C3' C 13 76.26100 0 . . . . . . A 3 DG C3' . 34565 1 42 . 1 . 1 3 3 DG C4' C 13 84.14100 0 . . . . . . A 3 DG C4' . 34565 1 43 . 1 . 1 3 3 DG C8 C 13 135.55600 0 . . . . . . A 3 DG C8 . 34565 1 44 . 1 . 1 4 4 DG H1 H 1 11.10811 0.00578 . . . . . . A 4 DG H1 . 34565 1 45 . 1 . 1 4 4 DG H1' H 1 5.73590 0.00785 . . . . . . A 4 DG H1' . 34565 1 46 . 1 . 1 4 4 DG H2' H 1 1.77444 0.00497 . . . . . . A 4 DG H2' . 34565 1 47 . 1 . 1 4 4 DG H2'' H 1 2.39329 0.00459 . . . . . . A 4 DG H2'' . 34565 1 48 . 1 . 1 4 4 DG H3' H 1 4.77100 0.00400 . . . . . . A 4 DG H3' . 34565 1 49 . 1 . 1 4 4 DG H4' H 1 4.28760 0.00185 . . . . . . A 4 DG H4' . 34565 1 50 . 1 . 1 4 4 DG H5' H 1 4.11900 0.00443 . . . . . . A 4 DG H5' . 34565 1 51 . 1 . 1 4 4 DG H5'' H 1 4.11900 0.00443 . . . . . . A 4 DG H5'' . 34565 1 52 . 1 . 1 4 4 DG H8 H 1 7.13954 0.00221 . . . . . . A 4 DG H8 . 34565 1 53 . 1 . 1 4 4 DG H21 H 1 9.02900 0 . . . . . . A 4 DG H21 . 34565 1 54 . 1 . 1 4 4 DG C1' C 13 82.32100 0 . . . . . . A 4 DG C1' . 34565 1 55 . 1 . 1 4 4 DG C2' C 13 39.07600 0 . . . . . . A 4 DG C2' . 34565 1 56 . 1 . 1 4 4 DG C4' C 13 84.52700 0 . . . . . . A 4 DG C4' . 34565 1 57 . 1 . 1 4 4 DG C5' C 13 64.85100 0 . . . . . . A 4 DG C5' . 34565 1 58 . 1 . 1 4 4 DG C8 C 13 133.83200 0 . . . . . . A 4 DG C8 . 34565 1 59 . 1 . 1 5 5 DA H1' H 1 5.72583 0.00467 . . . . . . A 5 DA H1' . 34565 1 60 . 1 . 1 5 5 DA H2 H 1 7.71243 0.00256 . . . . . . A 5 DA H2 . 34565 1 61 . 1 . 1 5 5 DA H2' H 1 2.24260 0.00709 . . . . . . A 5 DA H2' . 34565 1 62 . 1 . 1 5 5 DA H2'' H 1 2.29960 0.00233 . . . . . . A 5 DA H2'' . 34565 1 63 . 1 . 1 5 5 DA H3' H 1 4.76000 0.00100 . . . . . . A 5 DA H3' . 34565 1 64 . 1 . 1 5 5 DA H4' H 1 4.15175 0.00217 . . . . . . A 5 DA H4' . 34565 1 65 . 1 . 1 5 5 DA H5' H 1 3.92500 0.00551 . . . . . . A 5 DA H5' . 34565 1 66 . 1 . 1 5 5 DA H5'' H 1 3.97914 0.00285 . . . . . . A 5 DA H5'' . 34565 1 67 . 1 . 1 5 5 DA H8 H 1 7.73085 0.00156 . . . . . . A 5 DA H8 . 34565 1 68 . 1 . 1 5 5 DA C1' C 13 86.28500 0 . . . . . . A 5 DA C1' . 34565 1 69 . 1 . 1 5 5 DA C2 C 13 152.04900 0 . . . . . . A 5 DA C2 . 34565 1 70 . 1 . 1 5 5 DA C2' C 13 36.37100 0 . . . . . . A 5 DA C2' . 34565 1 71 . 1 . 1 5 5 DA C4' C 13 84.16400 0 . . . . . . A 5 DA C4' . 34565 1 72 . 1 . 1 5 5 DA C8 C 13 137.67100 0 . . . . . . A 5 DA C8 . 34565 1 73 . 1 . 1 6 6 DG H1' H 1 5.21814 9.89743e-04 . . . . . . A 6 DG H1' . 34565 1 74 . 1 . 1 6 6 DG H2' H 1 2.13850 0.00161 . . . . . . A 6 DG H2' . 34565 1 75 . 1 . 1 6 6 DG H2'' H 1 2.13850 0.00161 . . . . . . A 6 DG H2'' . 34565 1 76 . 1 . 1 6 6 DG H3' H 1 4.56850 0.00150 . . . . . . A 6 DG H3' . 34565 1 77 . 1 . 1 6 6 DG H4' H 1 3.97700 0.00141 . . . . . . A 6 DG H4' . 34565 1 78 . 1 . 1 6 6 DG H5' H 1 3.82700 0.00458 . . . . . . A 6 DG H5' . 34565 1 79 . 1 . 1 6 6 DG H5'' H 1 3.91600 0.00308 . . . . . . A 6 DG H5'' . 34565 1 80 . 1 . 1 6 6 DG H8 H 1 7.48508 0.00119 . . . . . . A 6 DG H8 . 34565 1 81 . 1 . 1 6 6 DG C1' C 13 82.03500 0 . . . . . . A 6 DG C1' . 34565 1 82 . 1 . 1 6 6 DG C2' C 13 37.01700 0 . . . . . . A 6 DG C2' . 34565 1 83 . 1 . 1 6 6 DG C4' C 13 83.49400 0 . . . . . . A 6 DG C4' . 34565 1 84 . 1 . 1 6 6 DG C5' C 13 65.17100 0 . . . . . . A 6 DG C5' . 34565 1 85 . 1 . 1 6 6 DG C8 C 13 136.16000 0 . . . . . . A 6 DG C8 . 34565 1 86 . 1 . 1 7 7 DG H1' H 1 5.60700 7.07107e-04 . . . . . . A 7 DG H1' . 34565 1 87 . 1 . 1 7 7 DG H2' H 1 2.14214 0.00259 . . . . . . A 7 DG H2' . 34565 1 88 . 1 . 1 7 7 DG H2'' H 1 2.29757 0.00256 . . . . . . A 7 DG H2'' . 34565 1 89 . 1 . 1 7 7 DG H3' H 1 4.59200 0.00300 . . . . . . A 7 DG H3' . 34565 1 90 . 1 . 1 7 7 DG H4' H 1 3.97386 0.00125 . . . . . . A 7 DG H4' . 34565 1 91 . 1 . 1 7 7 DG H5' H 1 3.68933 0.00468 . . . . . . A 7 DG H5' . 34565 1 92 . 1 . 1 7 7 DG H5'' H 1 3.74887 0.00588 . . . . . . A 7 DG H5'' . 34565 1 93 . 1 . 1 7 7 DG H8 H 1 7.57336 7.71389e-04 . . . . . . A 7 DG H8 . 34565 1 94 . 1 . 1 7 7 DG C1' C 13 83.07600 0 . . . . . . A 7 DG C1' . 34565 1 95 . 1 . 1 7 7 DG C2' C 13 38.26900 0 . . . . . . A 7 DG C2' . 34565 1 96 . 1 . 1 7 7 DG C4' C 13 83.57500 0 . . . . . . A 7 DG C4' . 34565 1 97 . 1 . 1 7 7 DG C5' C 13 65.30800 0 . . . . . . A 7 DG C5' . 34565 1 98 . 1 . 1 7 7 DG C8 C 13 136.91300 0 . . . . . . A 7 DG C8 . 34565 1 99 . 1 . 1 8 8 DT H1' H 1 5.48008 0.00468 . . . . . . A 8 DT H1' . 34565 1 100 . 1 . 1 8 8 DT H2' H 1 1.74100 0.00211 . . . . . . A 8 DT H2' . 34565 1 101 . 1 . 1 8 8 DT H2'' H 1 2.07911 0.00517 . . . . . . A 8 DT H2'' . 34565 1 102 . 1 . 1 8 8 DT H3' H 1 4.36188 0.00355 . . . . . . A 8 DT H3' . 34565 1 103 . 1 . 1 8 8 DT H4' H 1 3.85673 0.00114 . . . . . . A 8 DT H4' . 34565 1 104 . 1 . 1 8 8 DT H5' H 1 3.35280 0.00481 . . . . . . A 8 DT H5' . 34565 1 105 . 1 . 1 8 8 DT H5'' H 1 3.64625 0.00244 . . . . . . A 8 DT H5'' . 34565 1 106 . 1 . 1 8 8 DT H6 H 1 6.91442 0.00263 . . . . . . A 8 DT H6 . 34565 1 107 . 1 . 1 8 8 DT H71 H 1 1.16775 0.00347 . . . . . . A 8 DT H71 . 34565 1 108 . 1 . 1 8 8 DT H72 H 1 1.16775 0.00347 . . . . . . A 8 DT H72 . 34565 1 109 . 1 . 1 8 8 DT H73 H 1 1.16775 0.00347 . . . . . . A 8 DT H73 . 34565 1 110 . 1 . 1 8 8 DT C1' C 13 84.14200 0 . . . . . . A 8 DT C1' . 34565 1 111 . 1 . 1 8 8 DT C3' C 13 74.99700 0 . . . . . . A 8 DT C3' . 34565 1 112 . 1 . 1 8 8 DT C4' C 13 83.72600 0 . . . . . . A 8 DT C4' . 34565 1 113 . 1 . 1 8 8 DT C5' C 13 65.50100 0 . . . . . . A 8 DT C5' . 34565 1 114 . 1 . 1 8 8 DT C6 C 13 136.15700 0 . . . . . . A 8 DT C6 . 34565 1 115 . 1 . 1 8 8 DT C7 C 13 91.23300 0 . . . . . . A 8 DT C7 . 34565 1 116 . 1 . 1 9 9 DG H1 H 1 11.05223 0.00291 . . . . . . A 9 DG H1 . 34565 1 117 . 1 . 1 9 9 DG H1' H 1 6.22480 0.00194 . . . . . . A 9 DG H1' . 34565 1 118 . 1 . 1 9 9 DG H2' H 1 2.62657 0.00456 . . . . . . A 9 DG H2' . 34565 1 119 . 1 . 1 9 9 DG H2'' H 1 3.64600 0.00705 . . . . . . A 9 DG H2'' . 34565 1 120 . 1 . 1 9 9 DG H3' H 1 4.93425 0.01076 . . . . . . A 9 DG H3' . 34565 1 121 . 1 . 1 9 9 DG H4' H 1 4.46950 0.00304 . . . . . . A 9 DG H4' . 34565 1 122 . 1 . 1 9 9 DG H5' H 1 3.91940 4.89898e-04 . . . . . . A 9 DG H5' . 34565 1 123 . 1 . 1 9 9 DG H5'' H 1 4.13340 0.00338 . . . . . . A 9 DG H5'' . 34565 1 124 . 1 . 1 9 9 DG H8 H 1 7.43119 0.00405 . . . . . . A 9 DG H8 . 34565 1 125 . 1 . 1 9 9 DG C1' C 13 86.86400 0 . . . . . . A 9 DG C1' . 34565 1 126 . 1 . 1 9 9 DG C2' C 13 34.90100 0 . . . . . . A 9 DG C2' . 34565 1 127 . 1 . 1 9 9 DG C3' C 13 76.72800 0 . . . . . . A 9 DG C3' . 34565 1 128 . 1 . 1 9 9 DG C5' C 13 65.55000 0 . . . . . . A 9 DG C5' . 34565 1 129 . 1 . 1 9 9 DG C8 C 13 139.14400 0 . . . . . . A 9 DG C8 . 34565 1 130 . 1 . 1 10 10 DT H1' H 1 6.37500 0.00200 . . . . . . A 10 DT H1' . 34565 1 131 . 1 . 1 10 10 DT H2' H 1 2.32775 0.00286 . . . . . . A 10 DT H2' . 34565 1 132 . 1 . 1 10 10 DT H2'' H 1 2.54100 0.00453 . . . . . . A 10 DT H2'' . 34565 1 133 . 1 . 1 10 10 DT H3' H 1 4.91650 0.00150 . . . . . . A 10 DT H3' . 34565 1 134 . 1 . 1 10 10 DT H4' H 1 4.37600 0.00141 . . . . . . A 10 DT H4' . 34565 1 135 . 1 . 1 10 10 DT H5' H 1 4.06762 0.00576 . . . . . . A 10 DT H5' . 34565 1 136 . 1 . 1 10 10 DT H5'' H 1 4.22850 0.00912 . . . . . . A 10 DT H5'' . 34565 1 137 . 1 . 1 10 10 DT H6 H 1 7.71925 0.00156 . . . . . . A 10 DT H6 . 34565 1 138 . 1 . 1 10 10 DT H71 H 1 1.81300 0.00200 . . . . . . A 10 DT H71 . 34565 1 139 . 1 . 1 10 10 DT H72 H 1 1.81300 0.00200 . . . . . . A 10 DT H72 . 34565 1 140 . 1 . 1 10 10 DT H73 H 1 1.81300 0.00200 . . . . . . A 10 DT H73 . 34565 1 141 . 1 . 1 10 10 DT C1' C 13 84.99600 0 . . . . . . A 10 DT C1' . 34565 1 142 . 1 . 1 10 10 DT C2' C 13 38.12900 0 . . . . . . A 10 DT C2' . 34565 1 143 . 1 . 1 10 10 DT C3' C 13 76.45400 0 . . . . . . A 10 DT C3' . 34565 1 144 . 1 . 1 10 10 DT C4' C 13 85.23400 0 . . . . . . A 10 DT C4' . 34565 1 145 . 1 . 1 10 10 DT C5' C 13 65.81400 0 . . . . . . A 10 DT C5' . 34565 1 146 . 1 . 1 10 10 DT C6 C 13 137.31900 0 . . . . . . A 10 DT C6 . 34565 1 147 . 1 . 1 10 10 DT C7 C 13 91.72300 0 . . . . . . A 10 DT C7 . 34565 1 148 . 1 . 1 11 11 DG H1 H 1 11.52529 0.00789 . . . . . . A 11 DG H1 . 34565 1 149 . 1 . 1 11 11 DG H1' H 1 5.75150 0.00250 . . . . . . A 11 DG H1' . 34565 1 150 . 1 . 1 11 11 DG H2' H 1 2.60950 0.00345 . . . . . . A 11 DG H2' . 34565 1 151 . 1 . 1 11 11 DG H2'' H 1 2.80200 0.00558 . . . . . . A 11 DG H2'' . 34565 1 152 . 1 . 1 11 11 DG H3' H 1 4.74850 0.00206 . . . . . . A 11 DG H3' . 34565 1 153 . 1 . 1 11 11 DG H4' H 1 4.46600 0.00163 . . . . . . A 11 DG H4' . 34565 1 154 . 1 . 1 11 11 DG H5' H 1 4.09940 0.00150 . . . . . . A 11 DG H5' . 34565 1 155 . 1 . 1 11 11 DG H5'' H 1 4.28900 0.00294 . . . . . . A 11 DG H5'' . 34565 1 156 . 1 . 1 11 11 DG H8 H 1 7.16225 0.00309 . . . . . . A 11 DG H8 . 34565 1 157 . 1 . 1 11 11 DG C1' C 13 82.12500 0 . . . . . . A 11 DG C1' . 34565 1 158 . 1 . 1 11 11 DG C4' C 13 83.87700 0 . . . . . . A 11 DG C4' . 34565 1 159 . 1 . 1 11 11 DG C5' C 13 66.80400 0 . . . . . . A 11 DG C5' . 34565 1 160 . 1 . 1 11 11 DG C8 C 13 138.11000 0 . . . . . . A 11 DG C8 . 34565 1 161 . 1 . 1 12 12 DG H1 H 1 11.90125 0.00179 . . . . . . A 12 DG H1 . 34565 1 162 . 1 . 1 12 12 DG H1' H 1 5.82633 0.00531 . . . . . . A 12 DG H1' . 34565 1 163 . 1 . 1 12 12 DG H2' H 1 2.22913 0.00348 . . . . . . A 12 DG H2' . 34565 1 164 . 1 . 1 12 12 DG H2'' H 1 2.50289 0.00345 . . . . . . A 12 DG H2'' . 34565 1 165 . 1 . 1 12 12 DG H3' H 1 4.97483 0.00267 . . . . . . A 12 DG H3' . 34565 1 166 . 1 . 1 12 12 DG H4' H 1 4.28825 8.29156e-04 . . . . . . A 12 DG H4' . 34565 1 167 . 1 . 1 12 12 DG H5' H 1 4.09800 0.00392 . . . . . . A 12 DG H5' . 34565 1 168 . 1 . 1 12 12 DG H5'' H 1 4.09800 0.00392 . . . . . . A 12 DG H5'' . 34565 1 169 . 1 . 1 12 12 DG H8 H 1 7.92094 9.98268e-04 . . . . . . A 12 DG H8 . 34565 1 170 . 1 . 1 12 12 DG H21 H 1 9.50800 0 . . . . . . A 12 DG H21 . 34565 1 171 . 1 . 1 12 12 DG C1' C 13 80.63000 0 . . . . . . A 12 DG C1' . 34565 1 172 . 1 . 1 12 12 DG C3' C 13 76.25800 0 . . . . . . A 12 DG C3' . 34565 1 173 . 1 . 1 12 12 DG C4' C 13 85.80400 0 . . . . . . A 12 DG C4' . 34565 1 174 . 1 . 1 12 12 DG C8 C 13 134.75000 0 . . . . . . A 12 DG C8 . 34565 1 175 . 1 . 1 13 13 DC H1' H 1 6.20185 0.00196 . . . . . . A 13 DC H1' . 34565 1 176 . 1 . 1 13 13 DC H2' H 1 1.90811 0.00401 . . . . . . A 13 DC H2' . 34565 1 177 . 1 . 1 13 13 DC H2'' H 1 2.42425 0.00441 . . . . . . A 13 DC H2'' . 34565 1 178 . 1 . 1 13 13 DC H3' H 1 4.63667 0.00125 . . . . . . A 13 DC H3' . 34565 1 179 . 1 . 1 13 13 DC H4' H 1 4.32940 0.00185 . . . . . . A 13 DC H4' . 34565 1 180 . 1 . 1 13 13 DC H5 H 1 6.06450 0.00250 . . . . . . A 13 DC H5 . 34565 1 181 . 1 . 1 13 13 DC H5' H 1 3.95843 0.00272 . . . . . . A 13 DC H5' . 34565 1 182 . 1 . 1 13 13 DC H5'' H 1 4.05700 0.00273 . . . . . . A 13 DC H5'' . 34565 1 183 . 1 . 1 13 13 DC H6 H 1 7.94122 0.00140 . . . . . . A 13 DC H6 . 34565 1 184 . 1 . 1 13 13 DC C1' C 13 86.52700 0 . . . . . . A 13 DC C1' . 34565 1 185 . 1 . 1 13 13 DC C2' C 13 39.45000 0 . . . . . . A 13 DC C2' . 34565 1 186 . 1 . 1 13 13 DC C4' C 13 85.63100 0 . . . . . . A 13 DC C4' . 34565 1 187 . 1 . 1 13 13 DC C5' C 13 65.28200 0 . . . . . . A 13 DC C5' . 34565 1 188 . 1 . 1 13 13 DC C6 C 13 141.19800 0 . . . . . . A 13 DC C6 . 34565 1 189 . 1 . 1 14 14 DC H1' H 1 5.86720 0.00286 . . . . . . A 14 DC H1' . 34565 1 190 . 1 . 1 14 14 DC H2' H 1 1.32736 0.00394 . . . . . . A 14 DC H2' . 34565 1 191 . 1 . 1 14 14 DC H2'' H 1 2.17200 0.00410 . . . . . . A 14 DC H2'' . 34565 1 192 . 1 . 1 14 14 DC H3' H 1 4.48225 4.33013e-04 . . . . . . A 14 DC H3' . 34565 1 193 . 1 . 1 14 14 DC H4' H 1 4.02329 8.80631e-04 . . . . . . A 14 DC H4' . 34565 1 194 . 1 . 1 14 14 DC H5 H 1 5.38911 0.00608 . . . . . . A 14 DC H5 . 34565 1 195 . 1 . 1 14 14 DC H5' H 1 3.70633 0.00353 . . . . . . A 14 DC H5' . 34565 1 196 . 1 . 1 14 14 DC H5'' H 1 3.81611 0.00303 . . . . . . A 14 DC H5'' . 34565 1 197 . 1 . 1 14 14 DC H6 H 1 7.27583 0.00172 . . . . . . A 14 DC H6 . 34565 1 198 . 1 . 1 14 14 DC C1' C 13 85.48100 0 . . . . . . A 14 DC C1' . 34565 1 199 . 1 . 1 14 14 DC C2' C 13 37.43400 0 . . . . . . A 14 DC C2' . 34565 1 200 . 1 . 1 14 14 DC C3' C 13 76.01700 0 . . . . . . A 14 DC C3' . 34565 1 201 . 1 . 1 14 14 DC C4' C 13 84.27400 0 . . . . . . A 14 DC C4' . 34565 1 202 . 1 . 1 14 14 DC C5' C 13 64.69800 0 . . . . . . A 14 DC C5' . 34565 1 203 . 1 . 1 14 14 DC C6 C 13 140.14600 0 . . . . . . A 14 DC C6 . 34565 1 204 . 1 . 1 15 15 DT H1' H 1 5.63670 0.00190 . . . . . . A 15 DT H1' . 34565 1 205 . 1 . 1 15 15 DT H2' H 1 2.29900 0.00194 . . . . . . A 15 DT H2' . 34565 1 206 . 1 . 1 15 15 DT H3' H 1 4.71867 4.71405e-04 . . . . . . A 15 DT H3' . 34565 1 207 . 1 . 1 15 15 DT H4' H 1 3.97243 0.00329 . . . . . . A 15 DT H4' . 34565 1 208 . 1 . 1 15 15 DT H5' H 1 3.72125 0.00630 . . . . . . A 15 DT H5' . 34565 1 209 . 1 . 1 15 15 DT H5'' H 1 3.81350 0.00792 . . . . . . A 15 DT H5'' . 34565 1 210 . 1 . 1 15 15 DT H6 H 1 7.06323 0.00148 . . . . . . A 15 DT H6 . 34565 1 211 . 1 . 1 15 15 DT H71 H 1 0.98425 0.00334 . . . . . . A 15 DT H71 . 34565 1 212 . 1 . 1 15 15 DT H72 H 1 0.98425 0.00334 . . . . . . A 15 DT H72 . 34565 1 213 . 1 . 1 15 15 DT H73 H 1 0.98425 0.00334 . . . . . . A 15 DT H73 . 34565 1 214 . 1 . 1 15 15 DT C1' C 13 83.41800 0 . . . . . . A 15 DT C1' . 34565 1 215 . 1 . 1 15 15 DT C2' C 13 34.90400 0 . . . . . . A 15 DT C2' . 34565 1 216 . 1 . 1 15 15 DT C4' C 13 84.30600 0 . . . . . . A 15 DT C4' . 34565 1 217 . 1 . 1 15 15 DT C5' C 13 64.90700 0 . . . . . . A 15 DT C5' . 34565 1 218 . 1 . 1 15 15 DT C6 C 13 135.44400 0 . . . . . . A 15 DT C6 . 34565 1 219 . 1 . 1 15 15 DT C7 C 13 91.10400 0 . . . . . . A 15 DT C7 . 34565 1 220 . 1 . 1 16 16 DG H1 H 1 11.51383 0.00607 . . . . . . A 16 DG H1 . 34565 1 221 . 1 . 1 16 16 DG H1' H 1 6.01760 0.00180 . . . . . . A 16 DG H1' . 34565 1 222 . 1 . 1 16 16 DG H2' H 1 2.93767 0.00591 . . . . . . A 16 DG H2' . 34565 1 223 . 1 . 1 16 16 DG H2'' H 1 3.32973 0.00429 . . . . . . A 16 DG H2'' . 34565 1 224 . 1 . 1 16 16 DG H3' H 1 4.82367 9.42809e-04 . . . . . . A 16 DG H3' . 34565 1 225 . 1 . 1 16 16 DG H4' H 1 4.37900 0.00158 . . . . . . A 16 DG H4' . 34565 1 226 . 1 . 1 16 16 DG H5' H 1 4.15233 0.00111 . . . . . . A 16 DG H5' . 34565 1 227 . 1 . 1 16 16 DG H5'' H 1 4.24843 0.00893 . . . . . . A 16 DG H5'' . 34565 1 228 . 1 . 1 16 16 DG H8 H 1 7.38320 0.00111 . . . . . . A 16 DG H8 . 34565 1 229 . 1 . 1 16 16 DG C1' C 13 86.72600 0 . . . . . . A 16 DG C1' . 34565 1 230 . 1 . 1 16 16 DG C4' C 13 84.44100 0 . . . . . . A 16 DG C4' . 34565 1 231 . 1 . 1 16 16 DG C8 C 13 139.30100 0 . . . . . . A 16 DG C8 . 34565 1 232 . 1 . 1 17 17 DG H1 H 1 11.42275 8.29156e-04 . . . . . . A 17 DG H1 . 34565 1 233 . 1 . 1 17 17 DG H1' H 1 5.89325 0.00254 . . . . . . A 17 DG H1' . 34565 1 234 . 1 . 1 17 17 DG H2' H 1 2.45967 0.00424 . . . . . . A 17 DG H2' . 34565 1 235 . 1 . 1 17 17 DG H2'' H 1 2.72700 0.00467 . . . . . . A 17 DG H2'' . 34565 1 236 . 1 . 1 17 17 DG H3' H 1 4.95738 0.00328 . . . . . . A 17 DG H3' . 34565 1 237 . 1 . 1 17 17 DG H4' H 1 4.37100 0.00324 . . . . . . A 17 DG H4' . 34565 1 238 . 1 . 1 17 17 DG H5' H 1 4.08514 0.00405 . . . . . . A 17 DG H5' . 34565 1 239 . 1 . 1 17 17 DG H5'' H 1 4.31500 0.00753 . . . . . . A 17 DG H5'' . 34565 1 240 . 1 . 1 17 17 DG H8 H 1 7.83450 8.66025e-04 . . . . . . A 17 DG H8 . 34565 1 241 . 1 . 1 17 17 DG H21 H 1 9.51100 0.00784 . . . . . . A 17 DG H21 . 34565 1 242 . 1 . 1 17 17 DG C1' C 13 80.93200 0 . . . . . . A 17 DG C1' . 34565 1 243 . 1 . 1 17 17 DG C2' C 13 40.02000 0 . . . . . . A 17 DG C2' . 34565 1 244 . 1 . 1 17 17 DG C3' C 13 75.94800 0 . . . . . . A 17 DG C3' . 34565 1 245 . 1 . 1 17 17 DG C4' C 13 84.06700 0 . . . . . . A 17 DG C4' . 34565 1 246 . 1 . 1 17 17 DG C8 C 13 135.79400 0 . . . . . . A 17 DG C8 . 34565 1 247 . 1 . 1 18 18 DG H1 H 1 10.99400 0.00196 . . . . . . A 18 DG H1 . 34565 1 248 . 1 . 1 18 18 DG H1' H 1 6.35971 0.00243 . . . . . . A 18 DG H1' . 34565 1 249 . 1 . 1 18 18 DG H2' H 1 2.54880 0.00640 . . . . . . A 18 DG H2' . 34565 1 250 . 1 . 1 18 18 DG H2'' H 1 2.60180 0.00542 . . . . . . A 18 DG H2'' . 34565 1 251 . 1 . 1 18 18 DG H3' H 1 5.01900 0.00245 . . . . . . A 18 DG H3' . 34565 1 252 . 1 . 1 18 18 DG H4' H 1 4.58325 0.00238 . . . . . . A 18 DG H4' . 34565 1 253 . 1 . 1 18 18 DG H5' H 1 4.23600 0.00561 . . . . . . A 18 DG H5' . 34565 1 254 . 1 . 1 18 18 DG H5'' H 1 4.23600 0.00561 . . . . . . A 18 DG H5'' . 34565 1 255 . 1 . 1 18 18 DG H8 H 1 7.73000 0.00283 . . . . . . A 18 DG H8 . 34565 1 256 . 1 . 1 18 18 DG H21 H 1 9.00900 0 . . . . . . A 18 DG H21 . 34565 1 257 . 1 . 1 18 18 DG C1' C 13 82.89200 0 . . . . . . A 18 DG C1' . 34565 1 258 . 1 . 1 18 18 DG C3' C 13 78.85100 0 . . . . . . A 18 DG C3' . 34565 1 259 . 1 . 1 18 18 DG C5' C 13 66.71300 0 . . . . . . A 18 DG C5' . 34565 1 260 . 1 . 1 18 18 DG C8 C 13 135.71400 0 . . . . . . A 18 DG C8 . 34565 1 261 . 1 . 1 19 19 DC H1' H 1 6.38143 0.00266 . . . . . . A 19 DC H1' . 34565 1 262 . 1 . 1 19 19 DC H2' H 1 2.22540 0.00174 . . . . . . A 19 DC H2' . 34565 1 263 . 1 . 1 19 19 DC H2'' H 1 2.72220 0.00133 . . . . . . A 19 DC H2'' . 34565 1 264 . 1 . 1 19 19 DC H3' H 1 5.00162 0.00335 . . . . . . A 19 DC H3' . 34565 1 265 . 1 . 1 19 19 DC H4' H 1 4.72667 0.00368 . . . . . . A 19 DC H4' . 34565 1 266 . 1 . 1 19 19 DC H5 H 1 6.06400 0.00200 . . . . . . A 19 DC H5 . 34565 1 267 . 1 . 1 19 19 DC H5' H 1 4.25550 0.00439 . . . . . . A 19 DC H5' . 34565 1 268 . 1 . 1 19 19 DC H5'' H 1 4.25550 0.00439 . . . . . . A 19 DC H5'' . 34565 1 269 . 1 . 1 19 19 DC H6 H 1 7.90938 0.00122 . . . . . . A 19 DC H6 . 34565 1 270 . 1 . 1 19 19 DC C1' C 13 86.09800 0 . . . . . . A 19 DC C1' . 34565 1 271 . 1 . 1 19 19 DC C2' C 13 39.28500 0 . . . . . . A 19 DC C2' . 34565 1 272 . 1 . 1 19 19 DC C3' C 13 77.32800 0 . . . . . . A 19 DC C3' . 34565 1 273 . 1 . 1 19 19 DC C5' C 13 65.78000 0 . . . . . . A 19 DC C5' . 34565 1 274 . 1 . 1 19 19 DC C6 C 13 141.10700 0 . . . . . . A 19 DC C6 . 34565 1 275 . 1 . 1 20 20 DG H1 H 1 11.43100 0.00497 . . . . . . A 20 DG H1 . 34565 1 276 . 1 . 1 20 20 DG H1' H 1 5.92570 0.00279 . . . . . . A 20 DG H1' . 34565 1 277 . 1 . 1 20 20 DG H2' H 1 2.72129 0.00225 . . . . . . A 20 DG H2' . 34565 1 278 . 1 . 1 20 20 DG H2'' H 1 2.89271 0.00465 . . . . . . A 20 DG H2'' . 34565 1 279 . 1 . 1 20 20 DG H3' H 1 5.01050 0.00206 . . . . . . A 20 DG H3' . 34565 1 280 . 1 . 1 20 20 DG H4' H 1 4.33300 1.00000e-03 . . . . . . A 20 DG H4' . 34565 1 281 . 1 . 1 20 20 DG H5' H 1 4.12700 0.00308 . . . . . . A 20 DG H5' . 34565 1 282 . 1 . 1 20 20 DG H5'' H 1 4.12700 0.00308 . . . . . . A 20 DG H5'' . 34565 1 283 . 1 . 1 20 20 DG H8 H 1 7.17700 0.00118 . . . . . . A 20 DG H8 . 34565 1 284 . 1 . 1 20 20 DG C1' C 13 86.88000 0 . . . . . . A 20 DG C1' . 34565 1 285 . 1 . 1 20 20 DG C3' C 13 77.46900 0 . . . . . . A 20 DG C3' . 34565 1 286 . 1 . 1 20 20 DG C4' C 13 84.32600 0 . . . . . . A 20 DG C4' . 34565 1 287 . 1 . 1 20 20 DG C5' C 13 65.95100 0 . . . . . . A 20 DG C5' . 34565 1 288 . 1 . 1 20 20 DG C8 C 13 137.84700 0 . . . . . . A 20 DG C8 . 34565 1 289 . 1 . 1 21 21 DG H1 H 1 11.66186 0.00181 . . . . . . A 21 DG H1 . 34565 1 290 . 1 . 1 21 21 DG H1' H 1 5.80162 0.00149 . . . . . . A 21 DG H1' . 34565 1 291 . 1 . 1 21 21 DG H2' H 1 2.60233 0.00236 . . . . . . A 21 DG H2' . 34565 1 292 . 1 . 1 21 21 DG H2'' H 1 2.60233 0.00236 . . . . . . A 21 DG H2'' . 34565 1 293 . 1 . 1 21 21 DG H3' H 1 4.99633 0.00531 . . . . . . A 21 DG H3' . 34565 1 294 . 1 . 1 21 21 DG H4' H 1 4.54700 0.00141 . . . . . . A 21 DG H4' . 34565 1 295 . 1 . 1 21 21 DG H5' H 1 4.12440 0.00258 . . . . . . A 21 DG H5' . 34565 1 296 . 1 . 1 21 21 DG H5'' H 1 4.34120 0.00449 . . . . . . A 21 DG H5'' . 34565 1 297 . 1 . 1 21 21 DG H8 H 1 8.09757 0.00261 . . . . . . A 21 DG H8 . 34565 1 298 . 1 . 1 21 21 DG H21 H 1 9.90200 0.01500 . . . . . . A 21 DG H21 . 34565 1 299 . 1 . 1 21 21 DG C1' C 13 80.31100 0 . . . . . . A 21 DG C1' . 34565 1 300 . 1 . 1 21 21 DG C2' C 13 39.39900 0 . . . . . . A 21 DG C2' . 34565 1 301 . 1 . 1 21 21 DG C3' C 13 75.92900 0 . . . . . . A 21 DG C3' . 34565 1 302 . 1 . 1 21 21 DG C8 C 13 136.58800 0 . . . . . . A 21 DG C8 . 34565 1 303 . 1 . 1 22 22 DG H1 H 1 11.36990 0.00291 . . . . . . A 22 DG H1 . 34565 1 304 . 1 . 1 22 22 DG H1' H 1 6.32400 0.00442 . . . . . . A 22 DG H1' . 34565 1 305 . 1 . 1 22 22 DG H2' H 1 2.38117 0.00308 . . . . . . A 22 DG H2' . 34565 1 306 . 1 . 1 22 22 DG H2'' H 1 2.46683 0.00609 . . . . . . A 22 DG H2'' . 34565 1 307 . 1 . 1 22 22 DG H3' H 1 4.59700 0.00100 . . . . . . A 22 DG H3' . 34565 1 308 . 1 . 1 22 22 DG H4' H 1 4.30850 0.00695 . . . . . . A 22 DG H4' . 34565 1 309 . 1 . 1 22 22 DG H5' H 1 4.14240 0.00585 . . . . . . A 22 DG H5' . 34565 1 310 . 1 . 1 22 22 DG H5'' H 1 4.19650 0.00275 . . . . . . A 22 DG H5'' . 34565 1 311 . 1 . 1 22 22 DG H8 H 1 7.65431 4.61538e-04 . . . . . . A 22 DG H8 . 34565 1 312 . 1 . 1 22 22 DG C1' C 13 82.73300 0 . . . . . . A 22 DG C1' . 34565 1 313 . 1 . 1 22 22 DG C2' C 13 40.78400 0 . . . . . . A 22 DG C2' . 34565 1 314 . 1 . 1 22 22 DG C4' C 13 85.96000 0 . . . . . . A 22 DG C4' . 34565 1 315 . 1 . 1 22 22 DG C5' C 13 66.33300 0 . . . . . . A 22 DG C5' . 34565 1 316 . 1 . 1 22 22 DG C8 C 13 134.64600 0 . . . . . . A 22 DG C8 . 34565 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 34565 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 A1H1'-H8 5.969 7.826 A1H2"-H1' 2.424 5.965 A1H2"-H4' 2.420 3.730 A1H2"-H8 2.419 7.826 A1H2'-H1' 1.856 5.965 A1H2'-H4' 1.856 3.730 A1H2'-H8 1.857 7.826 A1H3'-H1' 4.562 5.965 A1H3'-H8 4.562 7.826 A1H4'-H1' 3.730 5.964 A1H4'-H8 3.730 7.826 A1H5"-H1' 2.858 5.967 A1H5"-H4' 2.857 3.730 A1H5"-H8 2.855 7.826 A1H5'-H1' 3.231 5.965 A1H5'-H4' 3.235 3.730 A1H5'-H8 3.234 7.826 A1H5'-G2H8 3.232 7.282 G2H1'-H8 5.958 7.280 G2H1'-G3H8 5.956 7.965 G2H2"-H1' 3.548 5.958 G2H2"-H8 3.551 7.280 G2H2"-G3H8 3.551 7.964 G2H2'-H1' 2.851 5.952 G2H2'-H5' 2.856 4.198 G2H2'-H8 2.857 7.280 G2H2'-G3H8 2.858 7.964 G2H3'-H1' 4.795 5.959 G2H3'-H8 4.795 7.281 G2H3'-G3H8 4.798 7.964 G2H4'-H1' 4.327 5.954 G2H4'-H8 4.331 7.280 G2H5"-H1' 4.124 5.958 G2H5"-H8 4.125 7.280 G2H5'-H1' 4.202 5.957 G2H5'-H4' 4.211 4.339 G2H5'-H8 4.203 7.280 G2H5'-G3H8 4.202 7.963 G2H8-A1H8 7.295 7.833 G2H8-G3H8 7.283 7.962 G3H1'-G2H8 5.723 7.283 G3H1'-H8 5.719 7.964 G3H2"-G2H8 2.650 7.281 G3H2"-H1' 2.657 5.720 G3H2"-H4' 2.632 4.332 G3H2"-H8 2.656 7.963 G3H2"-G4H8 2.656 7.139 G3H2'-G2H8 2.515 7.281 G3H2'-H1' 2.516 5.721 G3H2'-H4' 2.515 4.335 G3H2'-H8 2.520 7.963 G3H2'-G4H8 2.521 7.137 G3H3'-G2H1' 4.932 5.957 G3H3'-G2H8 4.935 7.281 G3H3'-H1' 4.927 5.720 G3H3'-H8 4.933 7.962 G3H3'-G4H8 4.929 7.137 G3H4'-H1' 4.333 5.718 G3H4'-H3' 4.336 4.938 G3H4'-H8 4.327 7.960 G3H5'/5"-H1' 4.122 5.720 G3H5'/5"-H8 4.125 7.962 G4H1'-H8 5.721 7.140 G4H2"-H1' 2.396 5.740 G4H2"-H4' 2.390 4.286 G4H2"-H5'/5" 2.390 4.116 G4H2"-H8 2.399 7.138 G4H2"-A5H5' 2.393 3.977 G4H2"-A5H8 2.399 7.727 G4H2'-H1' 1.778 5.739 G4H2'-H4' 1.778 4.285 G4H2'-H5'/5" 1.778 4.113 G4H2'-H8 1.778 7.139 G4H2'-A5H5' 1.777 3.978 G4H2'-A5H8 1.776 7.732 G4H3'-H1' 4.767 5.720 G4H3'-H8 4.775 7.140 G4H4'-H1' 4.290 5.737 G4H4'-H8 4.288 7.140 G4H5'/5"-H1' 4.123 5.738 G4H5'/5"-H4' 4.125 4.289 G4H5'/5"-H8 4.118 7.141 G4H8-G3H8 7.140 7.963 G4H8-A5H8 7.146 7.730 A5H1'-H2 5.725 7.711 A5H1'-H8 5.726 7.731 A5H1'-G6H8 5.723 7.485 A5H1'-G7H8 5.734 7.573 A5H2"-H1' 2.302 5.724 A5H2"-H4' 2.300 4.152 A5H2"-H5" 2.302 3.918 A5H2"-H8 2.298 7.732 A5H2"-G6H8 2.296 7.484 A5H2'-H1' 2.247 5.724 A5H2'-H4' 2.249 4.153 A5H2'-H5" 2.245 3.917 A5H2'-H8 2.243 7.731 A5H2'-G6H8 2.229 7.482 A5H3'-H8 4.761 7.732 A5H3'-G6H8 4.759 7.486 A5H4'-H1' 4.156 5.723 A5H4'-H8 4.148 7.730 A5H4'-G6H8 4.150 7.487 A5H5"-H1' 3.929 5.727 A5H5"-H4' 3.931 4.152 A5H5"-H5' 3.926 3.978 A5H5"-H8 3.929 7.732 A5H5'-G4H8 3.984 7.139 A5H5'-H1' 3.982 5.724 A5H5'-H4' 3.980 4.152 A5H5'-H8 3.975 7.733 G6H1'-A5H1' 5.219 5.737 G6H1'-H8 5.216 7.485 G6H1'-G7H8 5.218 7.574 G6H2'/2"-A5H1' 2.135 5.720 G6H2'/2"-A5H4' 2.139 4.151 G6H2'/2"-H1' 2.140 5.218 G6H2'/2"-H5" 2.139 3.827 G6H2'/2"-H5' 2.139 3.916 G6H2'/2"-H8 2.139 7.485 G6H3'-H1' 4.570 5.218 G6H3'-H8 4.567 7.486 G6H4'-A5H2 3.977 7.711 G6H4'-H1' 3.977 5.219 G6H4'-H8 3.979 7.485 G6H5"-A5H1' 3.825 5.723 G6H5"-H4' 3.828 3.975 G6H5"-H5' 3.825 3.914 G6H5"-H8 3.821 7.485 G6H5"-G7H8 3.836 7.572 G6H5'-H8 3.921 7.486 G6H5'-G7H8 3.913 7.575 G7H1'-H8 5.607 7.574 G7H2"-H1' 2.300 5.608 G7H2"-H4' 2.300 3.973 G7H2"-H5" 2.296 3.694 G7H2"-H5' 2.297 3.743 G7H2"-H8 2.301 7.573 G7H2"-T8H4' 2.295 3.857 G7H2'-H1' 2.138 5.608 G7H2'-H4' 2.142 3.976 G7H2'-H5" 2.147 3.694 G7H2'-H5' 2.142 3.743 G7H2'-H8 2.140 7.573 G7H2'-T8H4' 2.143 3.857 G7H3'-H1' 4.595 5.607 G7H3'-H8 4.589 7.573 G7H4'-H1' 3.975 5.606 G7H4'-H8 3.974 7.574 G7H5"-H1' 3.681 5.607 G7H5"-H4' 3.689 3.972 G7H5"-H5' 3.692 3.750 G7H5"-H8 3.686 7.573 G7H5'-G6H1' 3.759 5.219 G7H5'-G6H8 3.741 7.485 G7H5'-H1' 3.755 5.606 G7H5'-H4' 3.749 3.973 G7H5'-H8 3.751 7.573 T8H1'-H6 5.483 6.916 T8H2"-H1' 2.076 5.482 T8H2"-H3' 2.076 4.362 T8H2"-H4' 2.076 3.857 T8H2"-H6 2.076 6.916 T8H2'-H1' 1.743 5.482 T8H2'-H3' 1.741 4.362 T8H2'-H4' 1.740 3.857 T8H2'-H6 1.742 6.916 T8H3'-H1' 4.366 5.482 T8H3'-H6 4.366 6.916 T8H4'-H1' 3.858 5.481 T8H4'-H3' 3.858 4.362 T8H4'-H6 3.857 6.916 T8H5"-H1' 3.355 5.482 T8H5"-H4' 3.347 3.857 T8H5"-H6 3.352 6.916 T8H5'-H1' 3.643 5.486 T8H5'-H3' 3.646 4.364 T8H5'-H4' 3.651 3.857 T8H5'-H6 3.646 6.916 T8H6-A5H8 6.914 7.730 T8H7-A5H2 1.164 7.711 T8H7-A5H8 1.165 7.729 T8H7-H1' 1.165 5.480 T8H7-H6 1.169 6.916 T8H7-G22H8 1.169 7.655 G9H1'-H8 6.227 7.431 G9H2"-H1' 3.651 6.226 G9H2"-H3' 3.649 4.945 G9H2"-H8 3.651 7.432 G9H2"-G11H1' 3.643 5.754 G9H2'-H1' 2.629 6.224 G9H2'-H3' 2.634 4.945 G9H2'-H5" 2.619 3.919 G9H2'-H5' 2.624 4.127 G9H2'-H8 2.629 7.431 G9H2'-T10H5" 2.628 4.069 G9H3'-H1' 4.924 6.226 G9H3'-H8 4.923 7.432 G9H4'-H1' 4.467 6.225 G9H4'-H8 4.466 7.433 G9H5"-H1' 3.920 6.226 G9H5"-H4' 3.920 4.472 G9H5"-H5' 3.919 4.135 G9H5"-H8 3.919 7.432 G9H5'-H1' 4.137 6.226 G9H5'-H4' 4.134 4.473 G9H5'-H8 4.134 7.433 G9H8-A5H8 7.416 7.732 T10H1'-H6 6.379 7.718 T10H2"-G9H8 2.537 7.433 T10H2"-H1' 2.546 6.376 T10H2"-H6 2.545 7.723 T10H2'-G9H8 2.328 7.433 T10H2'-H1' 2.332 6.375 T10H2'-H6 2.327 7.720 T10H3'-H1' 4.915 6.374 T10H3'-H6 4.918 7.719 T10H4'-G9H1' 4.375 6.225 T10H4'-G9H8 4.374 7.433 T10H4'-H1' 4.378 6.372 T10H4'-H6 4.376 7.718 T10H5"-G9H1' 4.064 6.223 T10H5"-G9H8 4.062 7.430 T10H5"-H1' 4.066 6.373 T10H5"-H4' 4.065 4.377 T10H5"-H5' 4.082 4.236 T10H5"-H6 4.066 7.719 T10H5'-G9H8 4.218 7.434 T10H5'-H1' 4.239 6.375 T10H5'-H6 4.221 7.718 T10H7-H1' 1.815 6.376 T10H7-H6 1.811 7.719 G11H1'-H8 5.753 7.160 G11H1'-G12H8 5.749 7.921 G11H2"-G9H8 2.793 7.431 G11H2"-H1' 2.806 5.749 G11H2"-H5" 2.807 4.100 G11H2"-H8 2.806 7.162 G11H2"-G12H8 2.806 7.921 G11H2'-H1' 2.611 5.750 G11H2'-H5" 2.611 4.102 G11H2'-H8 2.612 7.162 G11H2'-G12H8 2.607 7.921 G11H3'-G9H8 4.750 7.432 G11H3'-H1' 4.749 5.752 G11H3'-H8 4.750 7.161 G11H3'-G12H8 4.745 7.919 G11H4'-H1' 4.464 5.750 G11H4'-H8 4.466 7.161 G11H4'-G12H8 4.468 7.922 G11H5"-H1' 4.098 5.757 G11H5"-H5' 4.098 4.285 G11H5"-H8 4.099 7.159 G11H5'-H1' 4.290 5.752 G11H5'-H8 4.292 7.162 G11H8-G12H8 7.158 7.920 G12H1'-G11H8 5.820 7.161 G12H1'-H8 5.827 7.922 G12H1'-C13H5 5.842 6.067 G12H1'-C13H6 5.829 7.943 G12H2"-H1' 2.506 5.824 G12H2"-H3' 2.499 4.972 G12H2"-H4' 2.501 4.289 G12H2"-H5'/5" 2.507 4.100 G12H2"-H8 2.506 7.921 G12H2"-C13H1' 2.496 6.203 G12H2'-H1' 2.229 5.824 G12H2'-H3' 2.227 4.976 G12H2'-H4' 2.230 4.289 G12H2'-H5'/5" 2.233 4.097 G12H2'-H8 2.227 7.922 G12H2'-C13H1' 2.223 6.205 G12H3'-G11H1' 4.975 5.749 G12H3'-H1' 4.971 5.825 G12H3'-H8 4.979 7.920 G12H4'-H1' 4.288 5.823 G12H4'-H8 4.287 7.921 G12H5'/5"-H1' 4.091 5.823 G12H5'/5"-H3' 4.099 4.976 G12H5'/5"-H8 4.104 7.922 C13H1'-H6 6.200 7.941 C13H2"-H1' 2.429 6.200 C13H2"-H5" 2.416 3.960 C13H2"-H5' 2.418 4.055 C13H2"-H6 2.427 7.942 C13H2"-C14H5 2.427 5.388 C13H2"-C14H6 2.427 7.272 C13H2'-G12H1' 1.908 5.825 C13H2'-H1' 1.909 6.199 C13H2'-H5" 1.910 3.959 C13H2'-H5' 1.909 4.055 C13H2'-H6 1.909 7.941 C13H2'-C14H6 1.901 7.277 C13H3'-H1' 4.635 6.200 C13H3'-H6 4.638 7.942 C13H3'-C14H6 4.637 7.278 C13H4'-H1' 4.326 6.204 C13H4'-H6 4.330 7.942 C13H5-H6 6.062 7.938 C13H5"-G12H1' 3.961 5.829 C13H5"-H1' 3.952 6.203 C13H5"-H4' 3.959 4.331 C13H5"-H5' 3.959 4.058 C13H5"-H6 3.959 7.942 C13H5'-H1' 4.058 6.204 C13H5'-H4' 4.062 4.329 C13H5'-H6 4.058 7.940 C14H1'-H6 5.865 7.274 C14H1'-T15H6 5.861 7.065 C14H2"-H1' 2.171 5.867 C14H2"-H4' 2.170 4.023 C14H2"-H5 2.171 5.388 C14H2"-H5" 2.164 3.709 C14H2"-H5' 2.169 3.814 C14H2"-H6 2.172 7.275 C14H2"-T15H4' 2.178 3.975 C14H2"-T15H6 2.179 7.062 C14H2'-H1' 1.325 5.867 C14H2'-H4' 1.325 4.023 C14H2'-H5 1.325 5.388 C14H2'-H5" 1.324 3.705 C14H2'-H5' 1.325 3.812 C14H2'-H6 1.325 7.276 C14H2'-T15H4' 1.325 3.973 C14H2'-T15H6 1.326 7.064 C14H3'-C13H1' 4.482 6.203 C14H3'-H1' 4.482 5.869 C14H3'-H6 4.482 7.276 C14H3'-T15H6 4.483 7.064 C14H4'-H1' 4.022 5.868 C14H4'-H6 4.024 7.278 C14H5-H1' 5.387 5.873 C14H5-H6 5.387 7.274 C14H5"-C13H1' 3.704 6.202 C14H5"-H1' 3.713 5.867 C14H5"-H4' 3.701 4.023 C14H5"-H5 3.710 5.384 C14H5"-H5' 3.706 3.813 C14H5"-H6 3.706 7.277 C14H5'-C13H1' 3.821 6.202 C14H5'-H1' 3.818 5.867 C14H5'-H4' 3.820 4.023 C14H5'-H5 3.815 5.387 C14H5'-H6 3.818 7.277 T15H1'-G12H8 5.638 7.919 T15H1'-H6 5.639 7.063 T15H2'/2"-G12H8 2.298 7.922 T15H2'/2"-H1' 2.302 5.636 T15H2'/2"-H5" 2.298 3.731 T15H2'/2"-H5' 2.299 3.816 T15H2'/2"-H6 2.300 7.063 T15H3'-H1' 4.719 5.637 T15H3'-H6 4.719 7.064 T15H4'-H1' 3.974 5.634 T15H4'-H6 3.971 7.063 T15H5"-H1' 3.714 5.633 T15H5"-H4' 3.722 3.974 T15H5"-H6 3.718 7.063 T15H5'-H1' 3.820 5.636 T15H5'-H4' 3.800 3.975 T15H5'-H6 3.818 7.063 T15H6-G12H8 7.065 7.921 T15H7-A1H8 0.987 7.826 T15H7-G12H1' 0.986 5.825 T15H7-G12H8 0.986 7.922 T15H7-C13H1' 0.986 6.199 T15H7-C13H4' 0.987 4.331 T15H7-C13H5' 0.987 4.053 T15H7-C14H1' 0.986 5.868 T15H7-C14H4' 0.987 4.025 T15H7-C14H5 0.988 5.387 T15H7-C14H5" 0.987 3.703 T15H7-C14H5' 0.986 3.814 T15H7-C14H6 0.986 7.276 T15H7-H1' 0.988 5.637 T15H7-H4' 0.987 3.965 T15H7-H6 0.986 7.064 G16H1'-H8 6.018 7.383 G16H1'-G17H8 6.022 7.835 G16H2"-H1' 3.336 6.017 G16H2"-H8 3.333 7.383 G16H2"-G17H8 3.333 7.835 G16H2'-H1' 2.945 6.016 G16H2'-H5" 2.937 4.151 G16H2'-H8 2.944 7.383 G16H2'-G17H5" 2.938 4.085 G16H2'-G17H5' 2.925 4.317 G16H2'-G17H8 2.944 7.835 G16H3'-H1' 4.823 6.015 G16H3'-H8 4.823 7.383 G16H3'-G17H8 4.825 7.834 G16H4'-H1' 4.380 6.017 G16H4'-H8 4.377 7.384 G16H5"-H1' 4.153 6.017 G16H5"-H4' 4.154 4.381 G16H5"-H8 4.151 7.383 G16H5"-G17H8 4.153 7.834 G16H5'-T15H1' 4.250 5.639 G16H5'-H1' 4.255 6.018 G16H5'-H4' 4.229 4.378 G16H5'-H8 4.250 7.380 G16H5'-G17H8 4.258 7.834 G16H8-G17H8 7.384 7.835 G17H1'-G16H8 5.895 7.382 G17H1'-H8 5.895 7.834 G17H1'-G18H8 5.892 7.730 G17H2"-G16H8 2.730 7.384 G17H2"-H1' 2.729 5.898 G17H2"-H3' 2.731 4.958 G17H2"-H5" 2.719 4.081 G17H2"-H5' 2.721 4.317 G17H2"-H8 2.733 7.835 G17H2"-G18H8 2.731 7.730 G17H2'-G16H8 2.456 7.384 G17H2'-H1' 2.459 5.892 G17H2'-H3' 2.466 4.959 G17H2'-H8 2.457 7.834 G17H2'-G18H8 2.461 7.731 G17H3'-G16H1' 4.961 6.019 G17H3'-G16H8 4.951 7.384 G17H3'-H1' 4.960 5.893 G17H3'-H8 4.959 7.835 G17H3'-G18H8 4.958 7.732 G17H4'-H1' 4.371 5.889 G17H4'-H3' 4.366 4.953 G17H4'-H8 4.372 7.835 G17H4'-G18H8 4.375 7.729 G17H5"-G16H8 4.079 7.383 G17H5"-H5' 4.088 4.316 G17H5"-H8 4.087 7.834 G17H5"-G18H3' 4.084 5.015 G17H5'-G16H1' 4.300 6.017 G17H5'-G16H8 4.313 7.383 G17H5'-H8 4.311 7.836 G17H5'-G18H3' 4.329 5.016 G18H1'-H8 6.360 7.727 G18H2"-H1' 2.600 6.363 G18H2"-H3' 2.599 5.020 G18H2"-H8 2.604 7.732 G18H2'-H1' 2.546 6.362 G18H2'-H3' 2.545 5.021 G18H2'-H8 2.543 7.735 G18H3'-H1' 5.022 6.358 G18H3'-H8 5.021 7.731 G18H4'-H1' 4.586 6.360 G18H4'-H3' 4.580 5.020 G18H4'-H8 4.582 7.729 G18H4'-C19H6 4.585 7.910 G18H5'/5"-G17H1' 4.228 5.892 G18H5'/5"-H1' 4.243 6.360 G18H5'/5"-H3' 4.239 5.017 G18H5'/5"-H8 4.234 7.731 C19H1'-H6 6.381 7.910 C19H2"-H1' 2.720 6.382 C19H2"-H3' 2.723 4.999 C19H2"-H5'/5" 2.724 4.255 C19H2"-H6 2.722 7.910 C19H2'-H1' 2.226 6.382 C19H2'-H3' 2.226 4.999 C19H2'-H5'/5" 2.228 4.253 C19H2'-H6 2.223 7.911 C19H3'-H1' 5.002 6.378 C19H3'-H6 4.998 7.909 C19H4'-H1' 4.727 6.379 C19H4'-H3' 4.731 5.009 C19H4'-H6 4.722 7.908 C19H5-H1' 6.066 6.387 C19H5-H6 6.062 7.907 C19H5'/5"-H1' 4.265 6.381 C19H5'/5"-H3' 4.253 5.004 C19H5'/5"-H6 4.255 7.910 C19H5'/5"-G20H1' 4.252 5.926 G20H1'-H8 5.928 7.177 G20H1'-G21H8 5.927 8.099 G20H2"-H1' 2.896 5.924 G20H2"-H3' 2.896 5.014 G20H2"-H5'/5" 2.885 4.127 G20H2"-H8 2.895 7.176 G20H2"-G21H8 2.897 8.099 G20H2'-H1' 2.724 5.922 G20H2'-H3' 2.723 5.010 G20H2'-H5'/5" 2.723 4.132 G20H2'-H8 2.722 7.176 G20H2'-G21H8 2.721 8.098 G20H3'-H1' 5.009 5.922 G20H3'-H8 5.009 7.176 G20H4'-H1' 4.332 5.925 G20H4'-H8 4.334 7.177 G20H5'/5"-H1' 4.124 5.926 G20H5'/5"-H8 4.125 7.176 G20H8-G21H8 7.179 8.099 G21H1'-H8 5.802 8.098 G21H1'-G22H8 5.802 7.654 G21H2'/2"-H1' 2.600 5.801 G21H2'/2"-H3' 2.606 4.993 G21H2'/2"-H5" 2.599 4.126 G21H2'/2"-H5' 2.604 4.343 G21H2'/2"-H8 2.603 8.099 G21H2'/2"-G22H8 2.602 7.654 G21H3'-H1' 5.001 5.800 G21H3'-H8 5.006 8.099 G21H3'-G22H8 4.992 7.655 G21H4'-G20H1' 4.546 5.925 G21H4'-G20H8 4.549 7.178 G21H4'-H8 4.546 8.099 G21H5"-H1' 4.126 5.804 G21H5"-H3' 4.127 4.992 G21H5"-H5' 4.123 4.340 G21H5"-H8 4.120 8.099 G21H5'-H1' 4.345 5.802 G21H5'-H3' 4.345 4.994 G21H5'-H8 4.333 8.099 G22H1'-H8 6.327 7.655 G22H2"-H1' 2.460 6.325 G22H2"-H4' 2.471 4.303 G22H2"-H5" 2.471 4.142 G22H2"-H5' 2.476 4.196 G22H2"-H8 2.461 7.654 G22H2'-H1' 2.382 6.326 G22H2'-H4' 2.383 4.303 G22H2'-H5" 2.384 4.144 G22H2'-H5' 2.378 4.195 G22H2'-H8 2.384 7.654 G22H3'-H1' 4.596 6.327 G22H3'-H8 4.598 7.655 G22H4'-H1' 4.308 6.326 G22H4'-H8 4.320 7.654 G22H5"-H1' 4.152 6.326 G22H5"-H5' 4.134 4.193 G22H5"-H8 4.140 7.654 G22H5'-G21H1' 4.202 5.803 G22H5'-H1' 4.197 6.322 G22H5'-H8 4.196 7.654 G22H8-G21H8 7.654 8.100 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . folded 10 ppm . . . 4.703 . . 34565 1 2 . . H 1 H . folded 10 ppm . . . 4.703 . . 34565 1 stop_ save_ save_spectral_peak_list_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_2 _Spectral_peak_list.Entry_ID 34565 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 A1H1'-G12H1 5.972 11.901 A1H2"-H5" 2.407 2.862 A1H2"-H5' 2.418 3.239 A1H2"-G2H1 2.424 11.206 A1H2'-H2" 1.855 2.418 A1H2'-H5" 1.869 2.872 A1H2'-H5' 1.858 3.237 A1H2'-G2H1 1.859 11.207 A1H3'-G2H1 4.562 11.207 A1H4'-G2H1 3.724 11.206 A1H5"-H5' 2.862 3.236 A1H5"-G2H1 2.860 11.207 A1H5'-G2H1 3.248 11.206 G2H1-A1H2 11.206 7.266 G2H1-A1H8 11.204 7.827 G2H1-G12H1 11.206 11.904 G2H1-G20H1 11.191 11.439 G2H1-G20H8 11.201 7.179 G2H1-G21H1 11.205 11.661 G2H1'-H1 5.959 11.206 G2H2"-G21H1 3.543 11.662 G2H2'-H2" 2.852 3.544 G2H2'-G12H1 2.851 11.899 G2H2'-G21H1 2.853 11.660 G2H21/22-H1 8.921 11.206 G2H21/22-H1' 8.916 5.960 G2H21/22-G20H8 8.901 7.176 G3H1-G4H1' 11.742 5.741 G3H1-G11H8 11.748 7.169 G3H1-G12H1 11.748 11.902 G3H1'-G22H1 5.729 11.369 G3H2"-G22H1 2.650 11.367 G3H2'-H2" 2.514 2.646 G3H2'-G22H1 2.513 11.369 G3H21/22-H1 10.164 11.749 G3H21/22-G4H1 10.167 11.108 G3H21/22-G4H1' 10.166 5.742 G3H21/22-G11H8 10.165 7.167 G4H1-G3H1 11.102 11.749 G4H1-A5H2 11.106 7.712 G4H1-G9H8 11.101 7.433 G4H1-G11H8 11.113 7.165 G4H1-G22H1 11.120 11.376 G4H1'-G3H1 5.742 11.749 G4H1'-H1 5.739 11.105 G4H2'-G3H2" 1.763 2.648 G4H2'-G3H2' 1.769 2.530 G4H2'-H2" 1.773 2.386 G4H21/22-H1 9.029 11.113 A5H2-T8H6 7.714 6.913 G7H2'-H2" 2.143 2.294 T8H1'-A5H2 5.466 7.710 T8H1'-G9H1 5.480 11.052 T8H1'-G18H1 5.478 10.992 T8H2"-H5" 2.081 3.351 T8H2"-H5' 2.093 3.649 T8H2"-G9H1 2.078 11.051 T8H2'-H2" 1.737 2.077 T8H2'-H5" 1.741 3.350 T8H2'-H5' 1.745 3.646 T8H2'-G9H1 1.740 11.052 T8H3'-G9H1 4.355 11.052 T8H4'-G9H1 3.854 11.050 T8H5"-G7H4' 3.365 3.974 T8H5"-H3' 3.355 4.358 T8H5"-H4' 3.354 3.855 T8H5"-H5' 3.351 3.645 T8H6-G9H1 6.908 11.052 T8H6-G18H1 6.910 10.994 T8H7-G4H1 1.166 11.105 T8H7-H2" 1.170 2.079 T8H7-H2' 1.169 1.740 T8H7-H5" 1.172 3.348 T8H7-H5' 1.168 3.644 T8H7-G9H1 1.165 11.050 T8H7-G18H1 1.169 10.994 T8H7-G18H2" 1.171 2.595 T8H7-G18H2' 1.175 2.549 T8H7-G22H1 1.160 11.369 G9H1-G11H1 11.062 11.530 G9H1-G17H8 11.051 7.835 G9H1-G18H8 11.052 7.723 G9H1'-G11H1 6.220 11.527 G9H2"-H1 3.652 11.051 G9H2"-T10H5" 3.629 4.067 G9H2"-G11H1 3.648 11.529 G9H2'-H2" 2.623 3.645 T10H2'-H2" 2.324 2.536 G11H1-G3H1 11.512 11.755 G11H1-G17H8 11.538 7.832 G11H2"-H1 2.802 11.518 G11H2'-H1 2.613 11.523 G11H2'-H2" 2.603 2.794 G12H1-A1H8 11.900 7.827 G12H1-G2H8 11.900 7.276 G12H2'-H2" 2.235 2.505 G12H21/22-A1H5" 9.508 2.887 G12H5'/5"-G16H1 4.097 11.510 C13H2'-G12H2" 1.915 2.503 C13H2'-H2" 1.902 2.426 C14H2'-H2" 1.334 2.172 C14H2'-T15H2'/2" 1.332 2.300 C14H5-A1H8 5.406 7.829 T15H1'-G16H1 5.638 11.510 T15H2'/2"-G16H1 2.295 11.511 T15H3'-G16H1 4.718 11.518 T15H7-G12H1 0.976 11.900 T15H7-G12H2" 0.980 2.503 T15H7-G12H2' 0.980 2.229 T15H7-C13H2" 0.980 2.424 T15H7-C13H2' 0.980 1.910 T15H7-C14H2" 0.982 2.174 T15H7-C14H2' 0.982 1.335 T15H7-H2'/2" 0.980 2.300 T15H7-G16H1 0.982 11.513 G16H1-A1H8 11.503 7.825 G16H1-G12H1 11.518 11.904 G16H1-G12H8 11.511 7.920 G16H1-T15H6 11.513 7.059 G16H2"-H1 3.328 11.525 G16H2"-H5" 3.332 4.152 G16H2"-H5' 3.326 4.244 G16H2"-G17H5" 3.327 4.092 G16H2"-G17H5' 3.335 4.317 G16H2'-H1 2.934 11.524 G16H2'-H2" 2.936 3.327 G16H5'-H1 4.253 11.510 G17H1-G21H8 11.423 8.093 G17H2"-G9H1 2.721 11.052 G17H2"-G16H2" 2.727 3.329 G17H2'-G9H1 2.467 11.052 G17H2'-G16H2" 2.453 3.321 G17H2'-G16H2' 2.459 2.936 G17H2'-H2" 2.459 2.728 G17H21/22-H1 9.512 11.422 G17H21/22-G18H1 9.499 10.994 G17H21/22-G18H1' 9.521 6.355 G17H21/22-G21H8 9.512 8.093 G18H1-G17H1 10.999 11.422 G18H1-G21H1 10.991 11.666 G18H1-G21H1' 10.991 5.799 G18H1-G21H8 10.995 8.092 G18H1-G22H8 10.994 7.654 G18H2"-H1 2.611 10.994 G18H2'-H1 2.561 10.994 G18H21/22-H1 9.009 10.995 C19H2'-H2" 2.224 2.722 C19H3'-G18H1 5.000 10.995 C19H3'-G20H1 5.002 11.426 G20H1-A1H2 11.434 7.266 G20H1-G16H8 11.432 7.385 G20H1'-H1 5.932 11.431 G20H2"-G17H1 2.894 11.424 G20H2'-H1 2.718 11.424 G20H2'-H2" 2.718 2.886 G21H1-G3H8 11.662 7.960 G21H21/22-G3H8 9.887 7.959 G21H21/22-H1 9.917 11.661 G22H1-G3H1 11.374 11.754 G22H1-G3H8 11.368 7.957 G22H1-G4H8 11.367 7.138 G22H1-G21H1 11.372 11.661 G22H1'-H1 6.313 11.368 G22H2'-H2" 2.376 2.462 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . folded 18 ppm . . . 4.705 . . 34565 2 2 . . H 1 H . folded 18 ppm . . . 4.705 . . 34565 2 stop_ save_