data_34441 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34441 _Entry.Title ; NMR structure of KRAS32R G25T conformer G-quadruplex within KRAS promoter region ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-10-08 _Entry.Accession_date 2019-10-08 _Entry.Last_release_date 2019-10-25 _Entry.Original_release_date 2019-10-25 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 34441 stop_ 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. . . . 34441 2 G. Salgado G. . . . 34441 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 34441 'KRAS G-quadruplex' . 34441 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34441 spectral_peak_list 1 34441 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 34 34441 '15N chemical shifts' 12 34441 '1H chemical shifts' 258 34441 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2020-01-31 . original BMRB . 34441 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 34431 'KRAS32R G9T conformer G-quadruplex within KRAS promoter region' 34441 PDB 6SUU 'KRAS32R G9T conformer G-quadruplex within KRAS promoter region' 34441 PDB 6T2G . 34441 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34441 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structure of Multiple G-quadruplexes in equilibrium in KRAS promoter region ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 J. Marquevielle J. . . . 34441 1 2 C. Robert C. . . . 34441 1 3 O. Lagrabette O. . . . 34441 1 4 M. Wahid M. . . . 34441 1 5 A. Bourdoncle A. . . . 34441 1 6 L. Xodo L. . . . 34441 1 7 J. Mergny J. L. . . 34441 1 8 G. Salgado G. . . . 34441 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34441 _Assembly.ID 1 _Assembly.Name 'KRAS32R G25T' _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 entity_1 1 $entity_1 A A yes . . . . . . 34441 1 2 'entity_2, 1' 2 $entity_K B A no . . . . . . 34441 1 3 'entity_2, 2' 2 $entity_K C A no . . . . . . 34441 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34441 _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 ; AGGGCGGTGTGGGAAGAGGG AAGATGGGGAGG ; _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 32 _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 10246.573 _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 . 34441 1 2 . DG . 34441 1 3 . DG . 34441 1 4 . DG . 34441 1 5 . DC . 34441 1 6 . DG . 34441 1 7 . DG . 34441 1 8 . DT . 34441 1 9 . DG . 34441 1 10 . DT . 34441 1 11 . DG . 34441 1 12 . DG . 34441 1 13 . DG . 34441 1 14 . DA . 34441 1 15 . DA . 34441 1 16 . DG . 34441 1 17 . DA . 34441 1 18 . DG . 34441 1 19 . DG . 34441 1 20 . DG . 34441 1 21 . DA . 34441 1 22 . DA . 34441 1 23 . DG . 34441 1 24 . DA . 34441 1 25 . DT . 34441 1 26 . DG . 34441 1 27 . DG . 34441 1 28 . DG . 34441 1 29 . DG . 34441 1 30 . DA . 34441 1 31 . DG . 34441 1 32 . DG . 34441 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 34441 1 . DG 2 2 34441 1 . DG 3 3 34441 1 . DG 4 4 34441 1 . DC 5 5 34441 1 . DG 6 6 34441 1 . DG 7 7 34441 1 . DT 8 8 34441 1 . DG 9 9 34441 1 . DT 10 10 34441 1 . DG 11 11 34441 1 . DG 12 12 34441 1 . DG 13 13 34441 1 . DA 14 14 34441 1 . DA 15 15 34441 1 . DG 16 16 34441 1 . DA 17 17 34441 1 . DG 18 18 34441 1 . DG 19 19 34441 1 . DG 20 20 34441 1 . DA 21 21 34441 1 . DA 22 22 34441 1 . DG 23 23 34441 1 . DA 24 24 34441 1 . DT 25 25 34441 1 . DG 26 26 34441 1 . DG 27 27 34441 1 . DG 28 28 34441 1 . DG 29 29 34441 1 . DA 30 30 34441 1 . DG 31 31 34441 1 . DG 32 32 34441 1 stop_ save_ save_entity_K _Entity.Sf_category entity _Entity.Sf_framecode entity_K _Entity.Entry_ID 34441 _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 34441 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 34441 2 K 'Three letter code' 34441 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 34441 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 34441 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 34441 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 34441 _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' . . . . . . . . . . . . . . . . 34441 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 34441 _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 34441 K NPYPAHLBTDXSSS-UHFFFAOYSA-N InChIKey InChI 1.03 34441 K [K+] SMILES ACDLabs 10.04 34441 K [K+] SMILES CACTVS 3.341 34441 K [K+] SMILES 'OpenEye OEToolkits' 1.5.0 34441 K [K+] SMILES_CANONICAL CACTVS 3.341 34441 K [K+] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34441 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 34441 K 'potassium(+1) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34441 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 . 34441 K stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34441 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '2 mM KRAS32R G25T no labelled, 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 'KRAS32R G25T no labelled' 'natural abundance' . . 1 $entity_1 . . 2 . . mM . . . . 34441 1 2 KCl 'natural abundance' . . . . . . 50 . . mM . . . . 34441 1 3 KPi 'natural abundance' . . . . . . 10 . . mM . . . . 34441 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34441 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM [U-99% 13C; U-99% 15N] KRAS32R G25T, 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 'KRAS32R G25T' '[U-99% 13C; U-99% 15N]' 1 $assembly 1 $entity_1 . . 0.5 . . mM . . . . 34441 2 2 KCl 'natural abundance' . . . . . . 50 . . mM . . . . 34441 2 3 KPi 'natural abundance' . . . . . . 10 . . mM . . . . 34441 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 34441 _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' 60 . mM 34441 1 pH 6.66 . pH 34441 1 pressure 1 . atm 34441 1 temperature 310 . K 34441 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34441 _Software.ID 1 _Software.Type . _Software.Name Amber _Software.Version 12 _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' . . 34441 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 34441 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34441 _Software.ID 2 _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" . . 34441 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 34441 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34441 _Software.ID 3 _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 . . 34441 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34441 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34441 _Software.ID 4 _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' . . 34441 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 34441 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 34441 _Software.ID 5 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34441 5 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'peak picking' 34441 5 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 34441 _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 700 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34441 _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 850 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 34441 _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' . 700 . . . 34441 1 2 NMR_spectrometer_2 Bruker 'AVANCE III' . 850 . . . 34441 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 34441 _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 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34441 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34441 1 3 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34441 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 34441 _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 C 13 water protons . . . . ppm 4.701 na indirect . . . . . . 34441 1 H 1 water protons . . . . ppm 4.701 na direct 1.0 . . . . . 34441 1 N 15 water protons . . . . ppm 4.701 na indirect . . . . . . 34441 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 34441 _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' . . . 34441 1 2 '2D 1H-15N HSQC' . . . 34441 1 3 '2D 1H-13C HSQC aromatic' . . . 34441 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 5.793 0.002 . 1 . . . . A 1 DA H1' . 34441 1 2 . 1 . 1 1 1 DA H2 H 1 7.846 0.002 . 1 . . . . A 1 DA H2 . 34441 1 3 . 1 . 1 1 1 DA H2' H 1 2.465 0.002 . 2 . . . . A 1 DA H2' . 34441 1 4 . 1 . 1 1 1 DA H2'' H 1 2.590 0.004 . 2 . . . . A 1 DA H2'' . 34441 1 5 . 1 . 1 1 1 DA H3' H 1 4.875 0.002 . 1 . . . . A 1 DA H3' . 34441 1 6 . 1 . 1 1 1 DA H4' H 1 4.255 0.001 . 1 . . . . A 1 DA H4' . 34441 1 7 . 1 . 1 1 1 DA H5' H 1 3.769 0.001 . 1 . . . . A 1 DA H5' . 34441 1 8 . 1 . 1 1 1 DA H5'' H 1 3.769 0.001 . 1 . . . . A 1 DA H5'' . 34441 1 9 . 1 . 1 1 1 DA H8 H 1 7.806 0.001 . 1 . . . . A 1 DA H8 . 34441 1 10 . 1 . 1 1 1 DA C2 C 13 152.403 0.000 . 1 . . . . A 1 DA C2 . 34441 1 11 . 1 . 1 1 1 DA C8 C 13 139.163 0.000 . 1 . . . . A 1 DA C8 . 34441 1 12 . 1 . 1 2 2 DG H1 H 1 11.621 0.003 . 1 . . . . A 2 DG H1 . 34441 1 13 . 1 . 1 2 2 DG H1' H 1 6.113 0.003 . 1 . . . . A 2 DG H1' . 34441 1 14 . 1 . 1 2 2 DG H2' H 1 2.820 0.002 . 2 . . . . A 2 DG H2' . 34441 1 15 . 1 . 1 2 2 DG H2'' H 1 3.055 0.003 . 2 . . . . A 2 DG H2'' . 34441 1 16 . 1 . 1 2 2 DG H3' H 1 5.097 0.003 . 1 . . . . A 2 DG H3' . 34441 1 17 . 1 . 1 2 2 DG H4' H 1 4.537 0.000 . 1 . . . . A 2 DG H4' . 34441 1 18 . 1 . 1 2 2 DG H5' H 1 4.377 0.006 . 2 . . . . A 2 DG H5' . 34441 1 19 . 1 . 1 2 2 DG H5'' H 1 4.286 0.003 . 2 . . . . A 2 DG H5'' . 34441 1 20 . 1 . 1 2 2 DG H8 H 1 8.025 0.002 . 1 . . . . A 2 DG H8 . 34441 1 21 . 1 . 1 2 2 DG C8 C 13 138.848 0.000 . 1 . . . . A 2 DG C8 . 34441 1 22 . 1 . 1 2 2 DG N1 N 15 144.486 0.000 . 1 . . . . A 2 DG N1 . 34441 1 23 . 1 . 1 3 3 DG H1 H 1 11.249 0.001 . 1 . . . . A 3 DG H1 . 34441 1 24 . 1 . 1 3 3 DG H1' H 1 6.169 0.003 . 1 . . . . A 3 DG H1' . 34441 1 25 . 1 . 1 3 3 DG H2' H 1 2.541 0.003 . 2 . . . . A 3 DG H2' . 34441 1 26 . 1 . 1 3 3 DG H2'' H 1 2.938 0.001 . 2 . . . . A 3 DG H2'' . 34441 1 27 . 1 . 1 3 3 DG H3' H 1 4.989 0.004 . 1 . . . . A 3 DG H3' . 34441 1 28 . 1 . 1 3 3 DG H4' H 1 4.587 0.010 . 1 . . . . A 3 DG H4' . 34441 1 29 . 1 . 1 3 3 DG H5' H 1 4.437 0.000 . 2 . . . . A 3 DG H5' . 34441 1 30 . 1 . 1 3 3 DG H5'' H 1 4.363 0.000 . 2 . . . . A 3 DG H5'' . 34441 1 31 . 1 . 1 3 3 DG H8 H 1 7.602 0.002 . 1 . . . . A 3 DG H8 . 34441 1 32 . 1 . 1 3 3 DG C8 C 13 134.350 0.000 . 1 . . . . A 3 DG C8 . 34441 1 33 . 1 . 1 3 3 DG N1 N 15 144.978 0.000 . 1 . . . . A 3 DG N1 . 34441 1 34 . 1 . 1 4 4 DG H1 H 1 11.226 0.005 . 1 . . . . A 4 DG H1 . 34441 1 35 . 1 . 1 4 4 DG H1' H 1 6.374 0.001 . 1 . . . . A 4 DG H1' . 34441 1 36 . 1 . 1 4 4 DG H2' H 1 2.590 0.004 . 2 . . . . A 4 DG H2' . 34441 1 37 . 1 . 1 4 4 DG H2'' H 1 2.710 0.003 . 2 . . . . A 4 DG H2'' . 34441 1 38 . 1 . 1 4 4 DG H3' H 1 5.155 0.002 . 1 . . . . A 4 DG H3' . 34441 1 39 . 1 . 1 4 4 DG H4' H 1 4.364 0.000 . 1 . . . . A 4 DG H4' . 34441 1 40 . 1 . 1 4 4 DG H8 H 1 7.727 0.002 . 1 . . . . A 4 DG H8 . 34441 1 41 . 1 . 1 4 4 DG C8 C 13 135.344 0.000 . 1 . . . . A 4 DG C8 . 34441 1 42 . 1 . 1 4 4 DG N1 N 15 144.493 0.000 . 1 . . . . A 4 DG N1 . 34441 1 43 . 1 . 1 5 5 DC H1' H 1 6.544 0.004 . 1 . . . . A 5 DC H1' . 34441 1 44 . 1 . 1 5 5 DC H2' H 1 2.465 0.005 . 2 . . . . A 5 DC H2' . 34441 1 45 . 1 . 1 5 5 DC H2'' H 1 2.799 0.002 . 2 . . . . A 5 DC H2'' . 34441 1 46 . 1 . 1 5 5 DC H3' H 1 5.152 0.002 . 1 . . . . A 5 DC H3' . 34441 1 47 . 1 . 1 5 5 DC H4' H 1 4.441 0.004 . 1 . . . . A 5 DC H4' . 34441 1 48 . 1 . 1 5 5 DC H5 H 1 6.246 0.003 . 1 . . . . A 5 DC H5 . 34441 1 49 . 1 . 1 5 5 DC H5' H 1 4.367 0.002 . 1 . . . . A 5 DC H5' . 34441 1 50 . 1 . 1 5 5 DC H5'' H 1 4.367 0.002 . 1 . . . . A 5 DC H5'' . 34441 1 51 . 1 . 1 5 5 DC H6 H 1 8.086 0.002 . 1 . . . . A 5 DC H6 . 34441 1 52 . 1 . 1 5 5 DC C6 C 13 141.560 0.000 . 1 . . . . A 5 DC C6 . 34441 1 53 . 1 . 1 6 6 DG H1 H 1 11.948 0.001 . 1 . . . . A 6 DG H1 . 34441 1 54 . 1 . 1 6 6 DG H1' H 1 6.269 0.002 . 1 . . . . A 6 DG H1' . 34441 1 55 . 1 . 1 6 6 DG H2' H 1 2.496 0.002 . 2 . . . . A 6 DG H2' . 34441 1 56 . 1 . 1 6 6 DG H2'' H 1 3.028 0.003 . 2 . . . . A 6 DG H2'' . 34441 1 57 . 1 . 1 6 6 DG H3' H 1 5.250 0.004 . 1 . . . . A 6 DG H3' . 34441 1 58 . 1 . 1 6 6 DG H4' H 1 4.537 0.004 . 1 . . . . A 6 DG H4' . 34441 1 59 . 1 . 1 6 6 DG H5' H 1 4.393 0.002 . 2 . . . . A 6 DG H5' . 34441 1 60 . 1 . 1 6 6 DG H5'' H 1 4.307 0.005 . 2 . . . . A 6 DG H5'' . 34441 1 61 . 1 . 1 6 6 DG H8 H 1 8.142 0.002 . 1 . . . . A 6 DG H8 . 34441 1 62 . 1 . 1 6 6 DG C8 C 13 135.386 0.000 . 1 . . . . A 6 DG C8 . 34441 1 63 . 1 . 1 6 6 DG N1 N 15 144.402 0.000 . 1 . . . . A 6 DG N1 . 34441 1 64 . 1 . 1 7 7 DG H1 H 1 11.290 0.006 . 1 . . . . A 7 DG H1 . 34441 1 65 . 1 . 1 7 7 DG H1' H 1 6.347 0.002 . 1 . . . . A 7 DG H1' . 34441 1 66 . 1 . 1 7 7 DG H2' H 1 2.734 0.004 . 2 . . . . A 7 DG H2' . 34441 1 67 . 1 . 1 7 7 DG H2'' H 1 2.869 0.006 . 2 . . . . A 7 DG H2'' . 34441 1 68 . 1 . 1 7 7 DG H3' H 1 5.233 0.004 . 1 . . . . A 7 DG H3' . 34441 1 69 . 1 . 1 7 7 DG H4' H 1 4.504 0.000 . 1 . . . . A 7 DG H4' . 34441 1 70 . 1 . 1 7 7 DG H5' H 1 4.397 0.005 . 1 . . . . A 7 DG H5' . 34441 1 71 . 1 . 1 7 7 DG H5'' H 1 4.397 0.005 . 1 . . . . A 7 DG H5'' . 34441 1 72 . 1 . 1 7 7 DG H8 H 1 7.970 0.003 . 1 . . . . A 7 DG H8 . 34441 1 73 . 1 . 1 7 7 DG C8 C 13 135.793 0.000 . 1 . . . . A 7 DG C8 . 34441 1 74 . 1 . 1 7 7 DG N1 N 15 142.516 0.000 . 1 . . . . A 7 DG N1 . 34441 1 75 . 1 . 1 8 8 DT H1' H 1 5.798 0.002 . 1 . . . . A 8 DT H1' . 34441 1 76 . 1 . 1 8 8 DT H2' H 1 2.225 0.004 . 2 . . . . A 8 DT H2' . 34441 1 77 . 1 . 1 8 8 DT H2'' H 1 2.330 0.001 . 2 . . . . A 8 DT H2'' . 34441 1 78 . 1 . 1 8 8 DT H6 H 1 7.443 0.005 . 1 . . . . A 8 DT H6 . 34441 1 79 . 1 . 1 8 8 DT H71 H 1 1.622 0.002 . 1 . . . . A 8 DT H71 . 34441 1 80 . 1 . 1 8 8 DT H72 H 1 1.622 0.002 . 1 . . . . A 8 DT H72 . 34441 1 81 . 1 . 1 8 8 DT H73 H 1 1.622 0.002 . 1 . . . . A 8 DT H73 . 34441 1 82 . 1 . 1 8 8 DT C6 C 13 137.535 0.000 . 1 . . . . A 8 DT C6 . 34441 1 83 . 1 . 1 9 9 DG H1 H 1 11.319 0.004 . 1 . . . . A 9 DG H1 . 34441 1 84 . 1 . 1 9 9 DG H1' H 1 6.506 0.003 . 1 . . . . A 9 DG H1' . 34441 1 85 . 1 . 1 9 9 DG H2' H 1 2.503 0.001 . 2 . . . . A 9 DG H2' . 34441 1 86 . 1 . 1 9 9 DG H2'' H 1 3.095 0.003 . 2 . . . . A 9 DG H2'' . 34441 1 87 . 1 . 1 9 9 DG H3' H 1 5.091 0.002 . 1 . . . . A 9 DG H3' . 34441 1 88 . 1 . 1 9 9 DG H4' H 1 4.530 0.009 . 1 . . . . A 9 DG H4' . 34441 1 89 . 1 . 1 9 9 DG H5' H 1 4.371 0.000 . 2 . . . . A 9 DG H5' . 34441 1 90 . 1 . 1 9 9 DG H5'' H 1 4.232 0.003 . 2 . . . . A 9 DG H5'' . 34441 1 91 . 1 . 1 9 9 DG H8 H 1 7.676 0.003 . 1 . . . . A 9 DG H8 . 34441 1 92 . 1 . 1 9 9 DG C8 C 13 135.415 0.000 . 1 . . . . A 9 DG C8 . 34441 1 93 . 1 . 1 9 9 DG N1 N 15 144.187 0.000 . 1 . . . . A 9 DG N1 . 34441 1 94 . 1 . 1 10 10 DT H1' H 1 6.597 0.003 . 1 . . . . A 10 DT H1' . 34441 1 95 . 1 . 1 10 10 DT H2' H 1 2.591 0.001 . 2 . . . . A 10 DT H2' . 34441 1 96 . 1 . 1 10 10 DT H2'' H 1 2.690 0.044 . 2 . . . . A 10 DT H2'' . 34441 1 97 . 1 . 1 10 10 DT H3' H 1 5.238 0.001 . 1 . . . . A 10 DT H3' . 34441 1 98 . 1 . 1 10 10 DT H4' H 1 4.486 0.000 . 1 . . . . A 10 DT H4' . 34441 1 99 . 1 . 1 10 10 DT H5' H 1 4.361 0.002 . 1 . . . . A 10 DT H5' . 34441 1 100 . 1 . 1 10 10 DT H5'' H 1 4.361 0.002 . 1 . . . . A 10 DT H5'' . 34441 1 101 . 1 . 1 10 10 DT H6 H 1 8.029 0.005 . 1 . . . . A 10 DT H6 . 34441 1 102 . 1 . 1 10 10 DT H71 H 1 2.042 0.002 . 1 . . . . A 10 DT H71 . 34441 1 103 . 1 . 1 10 10 DT H72 H 1 2.042 0.002 . 1 . . . . A 10 DT H72 . 34441 1 104 . 1 . 1 10 10 DT H73 H 1 2.042 0.002 . 1 . . . . A 10 DT H73 . 34441 1 105 . 1 . 1 10 10 DT C6 C 13 137.654 0.000 . 1 . . . . A 10 DT C6 . 34441 1 106 . 1 . 1 11 11 DG H1 H 1 11.837 0.001 . 1 . . . . A 11 DG H1 . 34441 1 107 . 1 . 1 11 11 DG H1' H 1 6.201 0.001 . 1 . . . . A 11 DG H1' . 34441 1 108 . 1 . 1 11 11 DG H2' H 1 2.662 0.003 . 2 . . . . A 11 DG H2' . 34441 1 109 . 1 . 1 11 11 DG H2'' H 1 3.008 0.002 . 2 . . . . A 11 DG H2'' . 34441 1 110 . 1 . 1 11 11 DG H3' H 1 5.165 0.003 . 1 . . . . A 11 DG H3' . 34441 1 111 . 1 . 1 11 11 DG H4' H 1 4.533 0.000 . 1 . . . . A 11 DG H4' . 34441 1 112 . 1 . 1 11 11 DG H5' H 1 4.345 0.000 . 1 . . . . A 11 DG H5' . 34441 1 113 . 1 . 1 11 11 DG H5'' H 1 4.345 0.000 . 1 . . . . A 11 DG H5'' . 34441 1 114 . 1 . 1 11 11 DG H8 H 1 8.142 0.003 . 1 . . . . A 11 DG H8 . 34441 1 115 . 1 . 1 11 11 DG C8 C 13 138.840 0.000 . 1 . . . . A 11 DG C8 . 34441 1 116 . 1 . 1 11 11 DG N1 N 15 144.670 0.000 . 1 . . . . A 11 DG N1 . 34441 1 117 . 1 . 1 12 12 DG H1 H 1 11.490 0.001 . 1 . . . . A 12 DG H1 . 34441 1 118 . 1 . 1 12 12 DG H1' H 1 6.131 0.002 . 1 . . . . A 12 DG H1' . 34441 1 119 . 1 . 1 12 12 DG H2' H 1 2.751 0.004 . 1 . . . . A 12 DG H2' . 34441 1 120 . 1 . 1 12 12 DG H2'' H 1 2.751 0.004 . 1 . . . . A 12 DG H2'' . 34441 1 121 . 1 . 1 12 12 DG H3' H 1 5.035 0.002 . 1 . . . . A 12 DG H3' . 34441 1 122 . 1 . 1 12 12 DG H4' H 1 4.551 0.002 . 1 . . . . A 12 DG H4' . 34441 1 123 . 1 . 1 12 12 DG H5' H 1 4.340 0.001 . 1 . . . . A 12 DG H5' . 34441 1 124 . 1 . 1 12 12 DG H5'' H 1 4.340 0.001 . 1 . . . . A 12 DG H5'' . 34441 1 125 . 1 . 1 12 12 DG H8 H 1 7.983 0.005 . 1 . . . . A 12 DG H8 . 34441 1 126 . 1 . 1 12 12 DG C8 C 13 136.038 0.000 . 1 . . . . A 12 DG C8 . 34441 1 127 . 1 . 1 12 12 DG N1 N 15 143.257 0.000 . 1 . . . . A 12 DG N1 . 34441 1 128 . 1 . 1 13 13 DG H1 H 1 11.249 0.002 . 1 . . . . A 13 DG H1 . 34441 1 129 . 1 . 1 13 13 DG H1' H 1 6.370 0.004 . 1 . . . . A 13 DG H1' . 34441 1 130 . 1 . 1 13 13 DG H2' H 1 2.499 0.007 . 2 . . . . A 13 DG H2' . 34441 1 131 . 1 . 1 13 13 DG H2'' H 1 2.609 0.010 . 2 . . . . A 13 DG H2'' . 34441 1 132 . 1 . 1 13 13 DG H3' H 1 4.841 0.003 . 1 . . . . A 13 DG H3' . 34441 1 133 . 1 . 1 13 13 DG H4' H 1 4.352 0.000 . 1 . . . . A 13 DG H4' . 34441 1 134 . 1 . 1 13 13 DG H5' H 1 4.176 0.000 . 2 . . . . A 13 DG H5' . 34441 1 135 . 1 . 1 13 13 DG H5'' H 1 3.653 0.001 . 2 . . . . A 13 DG H5'' . 34441 1 136 . 1 . 1 13 13 DG H8 H 1 7.785 0.003 . 1 . . . . A 13 DG H8 . 34441 1 137 . 1 . 1 13 13 DG C8 C 13 135.343 0.000 . 1 . . . . A 13 DG C8 . 34441 1 138 . 1 . 1 13 13 DG N1 N 15 142.411 0.000 . 1 . . . . A 13 DG N1 . 34441 1 139 . 1 . 1 14 14 DA H1' H 1 6.071 0.002 . 1 . . . . A 14 DA H1' . 34441 1 140 . 1 . 1 14 14 DA H2 H 1 8.087 0.000 . 1 . . . . A 14 DA H2 . 34441 1 141 . 1 . 1 14 14 DA H2' H 1 2.744 0.003 . 1 . . . . A 14 DA H2' . 34441 1 142 . 1 . 1 14 14 DA H2'' H 1 2.744 0.003 . 1 . . . . A 14 DA H2'' . 34441 1 143 . 1 . 1 14 14 DA H3' H 1 5.003 0.000 . 1 . . . . A 14 DA H3' . 34441 1 144 . 1 . 1 14 14 DA H4' H 1 4.555 0.000 . 1 . . . . A 14 DA H4' . 34441 1 145 . 1 . 1 14 14 DA H5' H 1 4.357 0.000 . 2 . . . . A 14 DA H5' . 34441 1 146 . 1 . 1 14 14 DA H5'' H 1 4.150 0.001 . 2 . . . . A 14 DA H5'' . 34441 1 147 . 1 . 1 14 14 DA H8 H 1 7.946 0.005 . 1 . . . . A 14 DA H8 . 34441 1 148 . 1 . 1 14 14 DA C2 C 13 152.613 0.000 . 1 . . . . A 14 DA C2 . 34441 1 149 . 1 . 1 14 14 DA C8 C 13 137.035 0.000 . 1 . . . . A 14 DA C8 . 34441 1 150 . 1 . 1 15 15 DA H1' H 1 5.944 0.002 . 1 . . . . A 15 DA H1' . 34441 1 151 . 1 . 1 15 15 DA H2' H 1 2.514 0.002 . 2 . . . . A 15 DA H2' . 34441 1 152 . 1 . 1 15 15 DA H2'' H 1 2.591 0.003 . 2 . . . . A 15 DA H2'' . 34441 1 153 . 1 . 1 15 15 DA H3' H 1 4.999 0.004 . 1 . . . . A 15 DA H3' . 34441 1 154 . 1 . 1 15 15 DA H4' H 1 4.390 0.000 . 1 . . . . A 15 DA H4' . 34441 1 155 . 1 . 1 15 15 DA H5' H 1 4.315 0.000 . 2 . . . . A 15 DA H5' . 34441 1 156 . 1 . 1 15 15 DA H5'' H 1 4.146 0.004 . 2 . . . . A 15 DA H5'' . 34441 1 157 . 1 . 1 15 15 DA H8 H 1 8.135 0.001 . 1 . . . . A 15 DA H8 . 34441 1 158 . 1 . 1 15 15 DA C8 C 13 139.087 0.000 . 1 . . . . A 15 DA C8 . 34441 1 159 . 1 . 1 16 16 DG H1' H 1 5.390 0.001 . 1 . . . . A 16 DG H1' . 34441 1 160 . 1 . 1 16 16 DG H2' H 1 2.376 0.002 . 1 . . . . A 16 DG H2' . 34441 1 161 . 1 . 1 16 16 DG H2'' H 1 2.376 0.002 . 1 . . . . A 16 DG H2'' . 34441 1 162 . 1 . 1 16 16 DG H3' H 1 4.929 0.000 . 1 . . . . A 16 DG H3' . 34441 1 163 . 1 . 1 16 16 DG H4' H 1 4.241 0.003 . 1 . . . . A 16 DG H4' . 34441 1 164 . 1 . 1 16 16 DG H5' H 1 4.125 0.004 . 2 . . . . A 16 DG H5' . 34441 1 165 . 1 . 1 16 16 DG H5'' H 1 4.040 0.001 . 2 . . . . A 16 DG H5'' . 34441 1 166 . 1 . 1 16 16 DG H8 H 1 7.786 0.001 . 1 . . . . A 16 DG H8 . 34441 1 167 . 1 . 1 16 16 DG C8 C 13 136.636 0.000 . 1 . . . . A 16 DG C8 . 34441 1 168 . 1 . 1 17 17 DA H1' H 1 5.979 0.002 . 1 . . . . A 17 DA H1' . 34441 1 169 . 1 . 1 17 17 DA H2' H 1 2.568 0.005 . 1 . . . . A 17 DA H2' . 34441 1 170 . 1 . 1 17 17 DA H2'' H 1 2.568 0.005 . 1 . . . . A 17 DA H2'' . 34441 1 171 . 1 . 1 17 17 DA H3' H 1 4.959 0.002 . 1 . . . . A 17 DA H3' . 34441 1 172 . 1 . 1 17 17 DA H4' H 1 4.329 0.003 . 1 . . . . A 17 DA H4' . 34441 1 173 . 1 . 1 17 17 DA H5' H 1 4.084 0.004 . 1 . . . . A 17 DA H5' . 34441 1 174 . 1 . 1 17 17 DA H5'' H 1 4.084 0.004 . 1 . . . . A 17 DA H5'' . 34441 1 175 . 1 . 1 17 17 DA H8 H 1 8.087 0.002 . 1 . . . . A 17 DA H8 . 34441 1 176 . 1 . 1 17 17 DA C8 C 13 139.059 0.000 . 1 . . . . A 17 DA C8 . 34441 1 177 . 1 . 1 18 18 DG H1' H 1 5.665 0.001 . 1 . . . . A 18 DG H1' . 34441 1 178 . 1 . 1 18 18 DG H2' H 1 2.402 0.004 . 1 . . . . A 18 DG H2' . 34441 1 179 . 1 . 1 18 18 DG H2'' H 1 2.402 0.004 . 1 . . . . A 18 DG H2'' . 34441 1 180 . 1 . 1 18 18 DG H3' H 1 4.893 0.007 . 1 . . . . A 18 DG H3' . 34441 1 181 . 1 . 1 18 18 DG H4' H 1 4.258 0.000 . 1 . . . . A 18 DG H4' . 34441 1 182 . 1 . 1 18 18 DG H5' H 1 4.043 0.000 . 1 . . . . A 18 DG H5' . 34441 1 183 . 1 . 1 18 18 DG H5'' H 1 4.043 0.000 . 1 . . . . A 18 DG H5'' . 34441 1 184 . 1 . 1 18 18 DG H8 H 1 7.747 0.003 . 1 . . . . A 18 DG H8 . 34441 1 185 . 1 . 1 18 18 DG C8 C 13 136.474 0.000 . 1 . . . . A 18 DG C8 . 34441 1 186 . 1 . 1 19 19 DG H1' H 1 5.751 0.003 . 1 . . . . A 19 DG H1' . 34441 1 187 . 1 . 1 19 19 DG H2' H 1 2.388 0.003 . 2 . . . . A 19 DG H2' . 34441 1 188 . 1 . 1 19 19 DG H2'' H 1 2.452 0.002 . 2 . . . . A 19 DG H2'' . 34441 1 189 . 1 . 1 19 19 DG H3' H 1 4.906 0.000 . 1 . . . . A 19 DG H3' . 34441 1 190 . 1 . 1 19 19 DG H4' H 1 4.237 0.000 . 1 . . . . A 19 DG H4' . 34441 1 191 . 1 . 1 19 19 DG H5' H 1 4.046 0.000 . 2 . . . . A 19 DG H5' . 34441 1 192 . 1 . 1 19 19 DG H5'' H 1 3.936 0.001 . 2 . . . . A 19 DG H5'' . 34441 1 193 . 1 . 1 19 19 DG H8 H 1 7.756 0.002 . 1 . . . . A 19 DG H8 . 34441 1 194 . 1 . 1 19 19 DG C8 C 13 136.704 0.000 . 1 . . . . A 19 DG C8 . 34441 1 195 . 1 . 1 20 20 DG H1' H 1 5.553 0.001 . 1 . . . . A 20 DG H1' . 34441 1 196 . 1 . 1 20 20 DG H2' H 1 2.413 0.002 . 1 . . . . A 20 DG H2' . 34441 1 197 . 1 . 1 20 20 DG H2'' H 1 2.413 0.002 . 1 . . . . A 20 DG H2'' . 34441 1 198 . 1 . 1 20 20 DG H3' H 1 4.860 0.000 . 1 . . . . A 20 DG H3' . 34441 1 199 . 1 . 1 20 20 DG H5' H 1 4.073 0.002 . 1 . . . . A 20 DG H5' . 34441 1 200 . 1 . 1 20 20 DG H5'' H 1 4.073 0.002 . 1 . . . . A 20 DG H5'' . 34441 1 201 . 1 . 1 20 20 DG H8 H 1 7.813 0.002 . 1 . . . . A 20 DG H8 . 34441 1 202 . 1 . 1 20 20 DG C8 C 13 136.609 0.000 . 1 . . . . A 20 DG C8 . 34441 1 203 . 1 . 1 21 21 DA H1' H 1 5.934 0.001 . 1 . . . . A 21 DA H1' . 34441 1 204 . 1 . 1 21 21 DA H2' H 1 2.520 0.003 . 1 . . . . A 21 DA H2' . 34441 1 205 . 1 . 1 21 21 DA H2'' H 1 2.520 0.003 . 1 . . . . A 21 DA H2'' . 34441 1 206 . 1 . 1 21 21 DA H3' H 1 4.894 0.000 . 1 . . . . A 21 DA H3' . 34441 1 207 . 1 . 1 21 21 DA H5' H 1 3.956 0.005 . 2 . . . . A 21 DA H5' . 34441 1 208 . 1 . 1 21 21 DA H5'' H 1 3.871 0.003 . 2 . . . . A 21 DA H5'' . 34441 1 209 . 1 . 1 21 21 DA H8 H 1 8.109 0.002 . 1 . . . . A 21 DA H8 . 34441 1 210 . 1 . 1 21 21 DA C8 C 13 139.290 0.000 . 1 . . . . A 21 DA C8 . 34441 1 211 . 1 . 1 22 22 DA H1' H 1 5.646 0.002 . 1 . . . . A 22 DA H1' . 34441 1 212 . 1 . 1 22 22 DA H2' H 1 2.287 0.004 . 2 . . . . A 22 DA H2' . 34441 1 213 . 1 . 1 22 22 DA H2'' H 1 2.367 0.005 . 2 . . . . A 22 DA H2'' . 34441 1 214 . 1 . 1 22 22 DA H3' H 1 4.849 0.000 . 1 . . . . A 22 DA H3' . 34441 1 215 . 1 . 1 22 22 DA H8 H 1 7.656 0.001 . 1 . . . . A 22 DA H8 . 34441 1 216 . 1 . 1 22 22 DA C8 C 13 136.457 0.000 . 1 . . . . A 22 DA C8 . 34441 1 217 . 1 . 1 23 23 DG H1' H 1 5.676 0.004 . 1 . . . . A 23 DG H1' . 34441 1 218 . 1 . 1 23 23 DG H2' H 1 2.430 0.003 . 2 . . . . A 23 DG H2' . 34441 1 219 . 1 . 1 23 23 DG H2'' H 1 2.484 0.002 . 2 . . . . A 23 DG H2'' . 34441 1 220 . 1 . 1 23 23 DG H3' H 1 4.913 0.000 . 1 . . . . A 23 DG H3' . 34441 1 221 . 1 . 1 23 23 DG H4' H 1 4.306 0.000 . 1 . . . . A 23 DG H4' . 34441 1 222 . 1 . 1 23 23 DG H5' H 1 4.057 0.002 . 1 . . . . A 23 DG H5' . 34441 1 223 . 1 . 1 23 23 DG H5'' H 1 4.057 0.002 . 1 . . . . A 23 DG H5'' . 34441 1 224 . 1 . 1 23 23 DG H8 H 1 7.791 0.002 . 1 . . . . A 23 DG H8 . 34441 1 225 . 1 . 1 23 23 DG C8 C 13 136.650 0.000 . 1 . . . . A 23 DG C8 . 34441 1 226 . 1 . 1 24 24 DA H1' H 1 6.232 0.002 . 1 . . . . A 24 DA H1' . 34441 1 227 . 1 . 1 24 24 DA H2' H 1 2.706 0.003 . 1 . . . . A 24 DA H2' . 34441 1 228 . 1 . 1 24 24 DA H2'' H 1 2.706 0.003 . 1 . . . . A 24 DA H2'' . 34441 1 229 . 1 . 1 24 24 DA H3' H 1 4.961 0.008 . 1 . . . . A 24 DA H3' . 34441 1 230 . 1 . 1 24 24 DA H4' H 1 4.394 0.000 . 1 . . . . A 24 DA H4' . 34441 1 231 . 1 . 1 24 24 DA H5' H 1 4.073 0.004 . 2 . . . . A 24 DA H5' . 34441 1 232 . 1 . 1 24 24 DA H5'' H 1 4.148 0.000 . 2 . . . . A 24 DA H5'' . 34441 1 233 . 1 . 1 24 24 DA H8 H 1 8.164 0.002 . 1 . . . . A 24 DA H8 . 34441 1 234 . 1 . 1 24 24 DA C8 C 13 139.260 0.000 . 1 . . . . A 24 DA C8 . 34441 1 235 . 1 . 1 25 25 DT H1' H 1 5.716 0.002 . 1 . . . . A 25 DT H1' . 34441 1 236 . 1 . 1 25 25 DT H2' H 1 2.344 0.004 . 2 . . . . A 25 DT H2' . 34441 1 237 . 1 . 1 25 25 DT H2'' H 1 2.541 0.002 . 2 . . . . A 25 DT H2'' . 34441 1 238 . 1 . 1 25 25 DT H3' H 1 4.928 0.000 . 1 . . . . A 25 DT H3' . 34441 1 239 . 1 . 1 25 25 DT H5' H 1 4.238 0.003 . 1 . . . . A 25 DT H5' . 34441 1 240 . 1 . 1 25 25 DT H5'' H 1 4.238 0.003 . 1 . . . . A 25 DT H5'' . 34441 1 241 . 1 . 1 25 25 DT H6 H 1 7.418 0.002 . 1 . . . . A 25 DT H6 . 34441 1 242 . 1 . 1 25 25 DT H71 H 1 1.336 0.001 . 1 . . . . A 25 DT H71 . 34441 1 243 . 1 . 1 25 25 DT H72 H 1 1.336 0.001 . 1 . . . . A 25 DT H72 . 34441 1 244 . 1 . 1 25 25 DT H73 H 1 1.336 0.001 . 1 . . . . A 25 DT H73 . 34441 1 245 . 1 . 1 25 25 DT C6 C 13 136.809 0.000 . 1 . . . . A 25 DT C6 . 34441 1 246 . 1 . 1 26 26 DG H1 H 1 11.342 0.002 . 1 . . . . A 26 DG H1 . 34441 1 247 . 1 . 1 26 26 DG H1' H 1 6.127 0.001 . 1 . . . . A 26 DG H1' . 34441 1 248 . 1 . 1 26 26 DG H2' H 1 2.873 0.005 . 2 . . . . A 26 DG H2' . 34441 1 249 . 1 . 1 26 26 DG H2'' H 1 3.002 0.001 . 2 . . . . A 26 DG H2'' . 34441 1 250 . 1 . 1 26 26 DG H3' H 1 5.183 0.001 . 1 . . . . A 26 DG H3' . 34441 1 251 . 1 . 1 26 26 DG H8 H 1 8.124 0.001 . 1 . . . . A 26 DG H8 . 34441 1 252 . 1 . 1 26 26 DG C8 C 13 135.564 0.000 . 1 . . . . A 26 DG C8 . 34441 1 253 . 1 . 1 26 26 DG N1 N 15 144.649 0.000 . 1 . . . . A 26 DG N1 . 34441 1 254 . 1 . 1 27 27 DG H1 H 1 11.308 0.002 . 1 . . . . A 27 DG H1 . 34441 1 255 . 1 . 1 27 27 DG H1' H 1 6.126 0.002 . 1 . . . . A 27 DG H1' . 34441 1 256 . 1 . 1 27 27 DG H2' H 1 2.723 0.002 . 2 . . . . A 27 DG H2' . 34441 1 257 . 1 . 1 27 27 DG H2'' H 1 2.828 0.001 . 2 . . . . A 27 DG H2'' . 34441 1 258 . 1 . 1 27 27 DG H3' H 1 5.102 0.002 . 1 . . . . A 27 DG H3' . 34441 1 259 . 1 . 1 27 27 DG H8 H 1 7.846 0.002 . 1 . . . . A 27 DG H8 . 34441 1 260 . 1 . 1 27 27 DG C8 C 13 134.773 0.000 . 1 . . . . A 27 DG C8 . 34441 1 261 . 1 . 1 27 27 DG N1 N 15 143.285 0.000 . 1 . . . . A 27 DG N1 . 34441 1 262 . 1 . 1 28 28 DG H1 H 1 10.977 0.009 . 1 . . . . A 28 DG H1 . 34441 1 263 . 1 . 1 28 28 DG H1' H 1 5.986 0.002 . 1 . . . . A 28 DG H1' . 34441 1 264 . 1 . 1 28 28 DG H2' H 1 2.380 0.001 . 2 . . . . A 28 DG H2' . 34441 1 265 . 1 . 1 28 28 DG H2'' H 1 2.687 0.002 . 2 . . . . A 28 DG H2'' . 34441 1 266 . 1 . 1 28 28 DG H3' H 1 5.021 0.003 . 1 . . . . A 28 DG H3' . 34441 1 267 . 1 . 1 28 28 DG H8 H 1 7.610 0.001 . 1 . . . . A 28 DG H8 . 34441 1 268 . 1 . 1 28 28 DG C8 C 13 134.649 0.000 . 1 . . . . A 28 DG C8 . 34441 1 269 . 1 . 1 28 28 DG N1 N 15 144.184 0.000 . 1 . . . . A 28 DG N1 . 34441 1 270 . 1 . 1 29 29 DG H1' H 1 5.426 0.001 . 1 . . . . A 29 DG H1' . 34441 1 271 . 1 . 1 29 29 DG H2' H 1 2.272 0.001 . 2 . . . . A 29 DG H2' . 34441 1 272 . 1 . 1 29 29 DG H2'' H 1 2.345 0.000 . 2 . . . . A 29 DG H2'' . 34441 1 273 . 1 . 1 29 29 DG H3' H 1 4.899 0.004 . 1 . . . . A 29 DG H3' . 34441 1 274 . 1 . 1 29 29 DG H4' H 1 4.286 0.005 . 1 . . . . A 29 DG H4' . 34441 1 275 . 1 . 1 29 29 DG H5' H 1 4.138 0.000 . 2 . . . . A 29 DG H5' . 34441 1 276 . 1 . 1 29 29 DG H5'' H 1 4.045 0.003 . 2 . . . . A 29 DG H5'' . 34441 1 277 . 1 . 1 29 29 DG H8 H 1 7.570 0.001 . 1 . . . . A 29 DG H8 . 34441 1 278 . 1 . 1 29 29 DG C8 C 13 135.346 0.000 . 1 . . . . A 29 DG C8 . 34441 1 279 . 1 . 1 30 30 DA H1' H 1 5.831 0.002 . 1 . . . . A 30 DA H1' . 34441 1 280 . 1 . 1 30 30 DA H2' H 1 2.338 0.003 . 2 . . . . A 30 DA H2' . 34441 1 281 . 1 . 1 30 30 DA H2'' H 1 2.443 0.010 . 2 . . . . A 30 DA H2'' . 34441 1 282 . 1 . 1 30 30 DA H3' H 1 4.852 0.000 . 1 . . . . A 30 DA H3' . 34441 1 283 . 1 . 1 30 30 DA H4' H 1 4.302 0.004 . 1 . . . . A 30 DA H4' . 34441 1 284 . 1 . 1 30 30 DA H5' H 1 4.232 0.003 . 2 . . . . A 30 DA H5' . 34441 1 285 . 1 . 1 30 30 DA H5'' H 1 4.061 0.002 . 2 . . . . A 30 DA H5'' . 34441 1 286 . 1 . 1 30 30 DA H8 H 1 7.931 0.002 . 1 . . . . A 30 DA H8 . 34441 1 287 . 1 . 1 30 30 DA C8 C 13 138.836 0.000 . 1 . . . . A 30 DA C8 . 34441 1 288 . 1 . 1 31 31 DG H1' H 1 6.072 0.003 . 1 . . . . A 31 DG H1' . 34441 1 289 . 1 . 1 31 31 DG H2' H 1 2.564 0.003 . 2 . . . . A 31 DG H2' . 34441 1 290 . 1 . 1 31 31 DG H2'' H 1 2.652 0.004 . 2 . . . . A 31 DG H2'' . 34441 1 291 . 1 . 1 31 31 DG H3' H 1 4.942 0.008 . 1 . . . . A 31 DG H3' . 34441 1 292 . 1 . 1 31 31 DG H4' H 1 4.171 0.000 . 1 . . . . A 31 DG H4' . 34441 1 293 . 1 . 1 31 31 DG H5' H 1 4.081 0.001 . 1 . . . . A 31 DG H5' . 34441 1 294 . 1 . 1 31 31 DG H5'' H 1 4.081 0.001 . 1 . . . . A 31 DG H5'' . 34441 1 295 . 1 . 1 31 31 DG H8 H 1 8.244 0.001 . 1 . . . . A 31 DG H8 . 34441 1 296 . 1 . 1 31 31 DG C8 C 13 139.505 0.000 . 1 . . . . A 31 DG C8 . 34441 1 297 . 1 . 1 32 32 DG H1' H 1 5.902 0.003 . 1 . . . . A 32 DG H1' . 34441 1 298 . 1 . 1 32 32 DG H2' H 1 1.874 0.003 . 2 . . . . A 32 DG H2' . 34441 1 299 . 1 . 1 32 32 DG H2'' H 1 2.161 0.002 . 2 . . . . A 32 DG H2'' . 34441 1 300 . 1 . 1 32 32 DG H4' H 1 4.032 0.004 . 1 . . . . A 32 DG H4' . 34441 1 301 . 1 . 1 32 32 DG H5' H 1 3.964 0.010 . 1 . . . . A 32 DG H5' . 34441 1 302 . 1 . 1 32 32 DG H5'' H 1 3.964 0.010 . 1 . . . . A 32 DG H5'' . 34441 1 303 . 1 . 1 32 32 DG H8 H 1 7.230 0.001 . 1 . . . . A 32 DG H8 . 34441 1 304 . 1 . 1 32 32 DG C8 C 13 136.528 0.000 . 1 . . . . A 32 DG C8 . 34441 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 34441 _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 . _Spectral_peak_list.Chem_shift_reference_label . _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 Volume A1H1'-H2 5.791 7.843 1.27e+006 ga A1H1'-H8 5.793 7.806 4.00e+006 ma A1H1'-G2H8 5.793 8.025 1.12e+006 ga A1H2-G2H1 7.848 11.623 2.00e+005 ma A1H2'-H1' 2.466 5.796 3.88e+007 ga A1H2'-H2'' 2.465 2.583 2.20e+007 ga A1H2'-H5'/5" 2.468 3.769 1.91e+005 ga A1H2'-H8 2.464 7.805 7.93e+006 ma A1H2'-G2H5" 2.467 4.289 1.00e+005 ma A1H2'-G26H1 2.462 11.346 9.32e+004 ga A1H2''-H1' 2.590 5.792 5.27e+006 ga A1H2''-H5'/5" 2.590 3.768 2.09e+005 ga A1H2''-H8 2.591 7.806 2.04e+007 ga A1H2''-G26H1 2.594 11.343 3.27e+005 ma A1H3'-H8 4.873 7.805 2.26e+006 ga A1H3'-G2H8 4.877 8.025 2.65e+006 ga A1H4'-H1' 4.255 5.796 1.48e+006 ga A1H5'/5"-H1' 3.770 5.792 1.66e+006 ma A1H5'/5"-H2 3.768 7.848 4.31e+005 ga A1H5'/5"-H4' 3.769 4.254 1.88e+006 ga A1H5'/5"-H8 3.766 7.807 9.06e+005 ga A1H5'/5"-G2H8 3.770 8.023 2.26e+005 ga A1H8-G26H1 7.807 11.344 2.37e+005 ga G2H1'-H8 6.112 8.026 1.38e+006 ga G2H1'-G3H8 6.117 7.604 4.84e+006 ga G2H2"-H1' 3.051 6.110 6.93e+006 ga G2H2"-H3' 3.061 5.093 5.18e+005 ma G2H2"-H8 3.053 8.024 6.62e+006 ga G2H2"-G3H8 3.055 7.602 2.98e+006 ga G2H2'-H1' 2.818 6.107 6.26e+006 ma G2H2'-H2" 2.820 3.056 1.21e+007 ga G2H2'-H3' 2.822 5.097 1.53e+006 ga G2H2'-H8 2.819 8.025 1.03e+007 ga G2H2'-G3H8 2.823 7.599 3.31e+006 ga G2H3'-H1' 5.102 6.114 9.54e+005 ga G2H3'-H8 5.094 8.026 2.56e+006 ga G2H3'-G3H8 5.099 7.606 1.73e+006 ga G2H4'-H1' 4.537 6.113 1.00e+000 ma G2H5"-A1H2 4.286 7.845 2.00e+006 ma G2H5"-H1' 4.281 6.115 2.00e+006 ma G2H5"-G3H8 4.285 7.603 1.13e+005 ma G2H5'-A1H2 4.385 7.846 3.56e+006 ga G2H5'-H1' 4.376 6.114 2.00e+000 ma G2H5'-G3H8 4.371 7.602 2.89e+005 ma G2H8-G26H1 8.021 11.341 5.80e+005 ma G2H8-G27H1 8.024 11.308 5.00e+005 ma G3H1-G2H1 11.248 11.621 5.45e+005 ga G3H1'-G2H1 6.176 11.616 2.08e+005 ga G3H1'-H8 6.171 7.602 1.62e+006 ga G3H1'-G4H8 6.171 7.727 2.60e+006 ga G3H2"-H1' 2.938 6.170 8.17e+006 ga G3H2"-H8 2.939 7.602 2.95e+006 ga G3H2"-G4H8 2.938 7.728 5.64e+006 ga G3H2'-G2H5" 2.541 4.290 2.00e+005 ma G3H2'-G2H8 2.536 8.031 1.00e+006 ma G3H2'-H1' 2.545 6.169 6.80e+006 ga G3H2'-H2" 2.543 2.939 1.37e+007 ga G3H2'-H8 2.542 7.601 7.66e+006 ga G3H2'-G4H8 2.537 7.727 1.91e+006 ma G3H2'-G28H1 2.543 10.963 1.01e+005 ga G3H3'-H1' 4.985 6.169 2.00e+006 ga G3H3'-H8 4.995 7.602 3.37e+006 ga G3H3'-G4H8 4.986 7.727 3.22e+005 ma G3H4'-A1H2 4.596 7.846 1.21e+005 ma G3H4'-H1' 4.573 6.165 3.00e+006 ma G3H4'-H8 4.592 7.603 1.50e+006 ga G3H5"-H1' 4.363 6.167 2.53e+006 ga G3H5'-H1' 4.437 6.169 2.00e+006 ma G3H8-G2H8 7.601 8.024 1.52e+006 ga G3H8-G27H1 7.601 11.309 6.00e+005 ma G3H8-G28H1 7.603 10.984 8.44e+005 ma G4H1'-H8 6.372 7.726 2.05e+006 ga G4H2"-H1' 2.711 6.374 1.18e+007 ga G4H2"-H3' 2.715 5.156 8.45e+005 ga G4H2"-H8 2.712 7.727 9.63e+006 ga G4H2'-H1' 2.597 6.375 6.48e+006 ga G4H2'-H2" 2.591 2.705 1.00e+007 ga G4H2'-H3' 2.587 5.155 1.78e+006 ga G4H2'-H8 2.587 7.727 1.52e+006 ma G4H3'-G3H1' 5.151 6.167 3.82e+005 ma G4H3'-H1' 5.157 6.375 2.65e+006 ga G4H3'-H8 5.157 7.728 1.96e+006 ga G4H4'-H3' 4.364 5.156 1.18e+007 ga G4H8-G3H1 7.722 11.249 1.55e+006 ga G4H8-G3H8 7.733 7.599 3.07e+006 ga G4H8-G28H1 7.726 10.984 5.00e+005 ma C5H1'-G3H1 6.536 11.252 2.47e+006 ma C5H1'-H6 6.546 8.082 3.15e+006 ga C5H2"-H1' 2.800 6.549 8.73e+006 ga C5H2"-H3' 2.800 5.155 2.09e+006 ga C5H2"-H5 2.795 6.246 3.08e+006 ga C5H2"-H6 2.800 8.086 8.26e+006 ga C5H2"-G6H5'' 2.796 4.299 1.28e+005 ma C5H2'-H1' 2.462 6.547 6.19e+006 ga C5H2'-H2" 2.463 2.801 2.48e+007 ga C5H2'-H3' 2.460 5.154 2.87e+006 ga C5H2'-H5 2.472 6.247 4.33e+006 ga C5H2'-H6 2.470 8.085 2.88e+007 ga C5H3'-H1' 5.150 6.547 5.93e+005 ga C5H3'-H5 5.150 6.242 1.34e+006 ga C5H3'-H6 5.151 8.087 4.51e+006 ga C5H4'-H1' 4.436 6.544 5.00e+005 ma C5H4'-H6 4.445 8.086 4.61e+006 ga C5H5-H1' 6.245 6.540 2.51e+005 ga C5H5-H6 6.250 8.087 9.87e+006 ga C5H5'/5"-H1' 4.366 6.543 1.09e+006 ga C5H5'/5"-H6 4.369 8.088 1.86e+006 ma G6H1'-H8 6.271 8.144 1.42e+006 ga G6H1'-G7H8 6.267 7.968 1.97e+006 ga G6H2"-H1' 3.031 6.271 8.71e+006 ga G6H2"-H3' 3.030 5.252 2.73e+006 ga G6H2"-H8 3.023 8.145 5.58e+006 ma G6H2"-G7H8 3.026 7.970 6.63e+006 ma G6H2'-G4H1 2.495 11.222 3.92e+005 ma G6H2'-H1' 2.495 6.269 6.73e+006 ga G6H2'-H2" 2.495 3.032 9.46e+006 ga G6H2'-H3' 2.495 5.253 3.73e+006 ga G6H2'-H8 2.501 8.141 6.00e+006 ma G6H2'-G7H8 2.494 7.971 9.87e+006 ga G6H3'-C5H1' 5.242 6.541 2.68e+005 ma G6H3'-H1' 5.252 6.268 1.22e+006 ga G6H3'-H8 5.252 8.143 1.29e+006 ga G6H4'-H1' 4.541 6.271 8.38e+005 ga G6H4'-H8 4.532 8.141 1.68e+006 ga G6H5'-H1' 4.396 6.264 1.00e+006 ma G6H5'-H3' 4.392 5.255 7.91e+006 ga G6H5'-H8 4.392 8.142 3.70e+006 ga G6H5''-H1' 4.310 6.269 6.00e+005 ma G6H5''-H3' 4.308 5.247 6.00e+006 ma G6H5''-H8 4.311 8.143 3.12e+006 ga G6H8-G2H1 8.143 11.621 2.13e+005 ga G6H8-G3H1 8.136 11.248 5.27e+005 ma G6H8-G7H8 8.145 7.978 1.20e+005 ga G7H1-G6H1 11.295 11.948 4.03e+005 ga G7H1-G11H1 11.294 11.837 7.16e+003 ga G7H1'-H8 6.349 7.969 1.49e+006 ga G7H1'-G9H8 6.346 7.677 4.83e+006 ga G7H2"-G4H1 2.866 11.226 4.58e+005 ma G7H2"-H1' 2.875 6.348 9.28e+006 ga G7H2"-H3' 2.872 5.233 9.72e+005 ga G7H2"-H8 2.870 7.968 5.71e+006 ga G7H2"-G9H5'' 2.856 4.230 1.21e+005 ma G7H2"-G9H8 2.873 7.677 9.82e+006 ga G7H2'-G4H1 2.732 11.227 2.63e+005 ma G7H2'-H1 2.739 11.283 1.66e+005 ma G7H2'-H1' 2.731 6.350 4.30e+006 ma G7H2'-H2" 2.730 2.873 1.95e+007 ga G7H2'-H3' 2.736 5.230 1.69e+006 ma G7H2'-H8 2.730 7.967 1.34e+007 ga G7H2'-T8H6 2.737 7.443 5.00e+005 ma G7H2'-G9H1 2.733 11.315 5.72e+005 ga G7H2'-G9H5'' 2.743 4.231 1.36e+005 ma G7H2'-G9H8 2.730 7.677 1.18e+007 ga G7H3'-H1' 5.236 6.347 2.50e+006 ga G7H3'-H8 5.239 7.970 3.60e+006 ga G7H3'-G9H1' 5.239 6.507 2.15e+005 ga G7H3'-G9H8 5.230 7.675 1.39e+006 ga G7H4'-H1' 4.504 6.347 3.05e+006 ga G7H5'/5"-H1' 4.402 6.348 5.00e+005 ma G7H5'/5"-H3' 4.392 5.226 1.83e+007 ga G7H8-G3H1 7.970 11.249 1.12e+006 ga G7H8-G4H1 7.966 11.230 4.88e+005 ga T8H1'-H6 5.801 7.445 3.04e+006 ga T8H1'-G9H8 5.796 7.671 7.47e+005 ma T8H2"-H1' 2.330 5.798 7.00e+006 ma T8H2"-H6 2.329 7.443 7.86e+006 ga T8H2"-G9H8 2.331 7.677 1.00e+006 ma T8H2'-H1' 2.227 5.799 6.00e+006 ma T8H2'-H2" 2.230 2.329 1.53e+007 ga T8H2'-H6 2.224 7.444 1.02e+007 ga T8H6-G9H1 7.439 11.317 2.08e+005 ma T8H6-G9H8 7.453 7.671 1.00e+005 ga T8H6-G13H1 7.445 11.252 5.48e+005 ma T8H6-A30H8 7.439 7.923 3.26e+005 ga T8H7-G4H1 1.625 11.228 1.95e+005 ga T8H7-G4H1' 1.620 6.376 1.14e+006 ga T8H7-G4H2" 1.622 2.709 1.17e+006 ga T8H7-G4H2' 1.619 2.586 1.02e+006 ga T8H7-G4H8 1.622 7.727 3.33e+005 ga T8H7-H1' 1.623 5.794 1.66e+005 ma T8H7-H2' 1.621 2.220 4.30e+005 ga T8H7-H6 1.622 7.446 3.57e+006 ga T8H7-G31H8 1.625 8.242 1.86e+005 ga G9H1'-G7H1' 6.509 6.343 2.80e+005 ga G9H1'-H8 6.504 7.675 1.57e+006 ga G9H2"-H1' 3.098 6.505 7.59e+006 ga G9H2"-H3' 3.093 5.092 2.00e+006 ma G9H2"-H5'' 3.091 4.230 1.94e+006 ma G9H2"-H8 3.096 7.677 1.45e+006 ga G9H2'-H1' 2.502 6.507 4.72e+006 ga G9H2'-H2" 2.503 3.097 9.60e+006 ga G9H2'-H3' 2.504 5.092 8.97e+005 ga G9H2'-H8 2.502 7.676 2.78e+007 ga G9H3'-H1' 5.091 6.504 1.70e+006 ga G9H3'-H8 5.088 7.679 3.19e+006 ga G9H4'-H1' 4.540 6.499 5.00e+005 ma G9H4'-H8 4.521 7.674 5.51e+006 ga G9H5'-H1' 4.371 6.507 1.83e+006 ga G9H5''-H1' 4.236 6.510 1.06e+006 ma G9H5''-H3' 4.235 5.093 5.00e+006 ma G9H8-G3H1 7.673 11.250 1.80e+006 ga G9H8-G4H1 7.671 11.228 3.30e+005 ga G9H8-G7H8 7.678 7.972 4.82e+005 ga G9H8-T10H6 7.685 8.042 1.99e+005 ga T10H1'-H6 6.597 8.025 3.09e+006 ga T10H2"-H1' 2.707 6.601 9.30e+006 ga T10H2"-H2" 2.591 2.711 2.54e+007 ga T10H2"-H3' 2.717 5.236 1.00e+006 ma T10H2"-H6 2.707 8.028 9.34e+006 ga T10H2'-H1' 2.592 6.600 5.57e+006 ga T10H2'-H3' 2.592 5.239 3.56e+006 ga T10H2'-H6 2.591 8.029 1.61e+007 ga T10H3'-H1' 5.238 6.597 1.13e+006 ga T10H3'-H6 5.238 8.026 2.70e+006 ga T10H4'-H6 4.486 8.028 3.81e+006 ga T10H5'/5"-H1' 4.358 6.595 5.58e+005 ga T10H5'/5"-H6 4.363 8.028 4.39e+006 ga T10H7-G7H3' 2.045 5.231 2.36e+005 ga T10H7-H1' 2.039 6.591 5.50e+005 ga T10H7-H2" 2.041 2.707 3.48e+005 ga T10H7-H2' 2.042 2.590 4.66e+005 ga T10H7-H6 2.042 8.027 9.93e+006 ga G11H1'-H1 6.200 11.838 1.71e+005 ga G11H1'-H8 6.201 8.142 1.24e+006 ga G11H1'-G12H8 6.204 7.985 1.87e+006 ga G11H2"-H1' 3.007 6.201 6.56e+006 ga G11H2"-H3' 3.005 5.165 6.41e+005 ma G11H2"-H8 3.009 8.139 6.12e+006 ma G11H2"-G12H8 3.011 7.985 8.57e+006 ga G11H2'-H1' 2.665 6.202 5.18e+006 ga G11H2'-H2" 2.664 3.007 1.35e+007 ga G11H2'-H3' 2.660 5.170 1.00e+006 ma G11H2'-H8 2.657 8.140 6.37e+006 ga G11H2'-G12H2'/H2" 2.663 2.746 3.17e+006 ma G11H2'-G12H8 2.664 7.986 2.11e+006 ma G11H3'-H1' 5.164 6.201 5.38e+005 ga G11H3'-H8 5.165 8.141 2.16e+006 ga G11H3'-G12H8 5.162 7.985 1.73e+006 ga G11H4'-H1' 4.533 6.201 1.00e+006 ma G11H5'/5"-H1' 4.345 6.201 2.00e+006 ma G11H8-G6H1 8.143 11.949 2.46e+005 ga G11H8-G7H1 8.139 11.296 4.86e+005 ma G11H8-G12H8 8.149 7.995 1.40e+005 ga G12H1-G11H1 11.489 11.836 5.66e+005 ga G12H1'-H1 6.128 11.491 2.81e+005 ga G12H1'-H8 6.129 7.984 1.38e+006 ga G12H1'-G13H8 6.135 7.786 4.40e+006 ga G12H2'/H2"-H1' 2.748 6.131 5.00e+006 ma G12H2'/H2"-H3' 2.751 5.035 8.39e+005 ga G12H2'/H2"-H8 2.745 7.982 1.07e+007 ga G12H2'/H2"-G13H1' 2.756 6.371 5.00e+006 ma G12H2'/H2"-G13H5" 2.754 3.652 5.29e+005 ga G12H2'/H2"-G13H8 2.756 7.786 1.25e+007 ga G12H3'-H1' 5.032 6.131 4.67e+005 ma G12H3'-H8 5.035 7.982 3.11e+006 ga G12H3'-G13H8 5.038 7.786 3.00e+006 ma G12H4'-H1' 4.549 6.128 1.00e+006 ma G12H4'-H8 4.553 7.982 1.24e+006 ga G12H5'/5"-H1' 4.341 6.130 2.00e+006 ma G12H5'/5"-H8 4.339 7.984 2.52e+006 ma G12H8-G7H1 7.976 11.292 1.35e+006 ga G12H8-G9H1 7.970 11.318 5.60e+005 ga G13H1-G12H1 11.250 11.490 4.82e+005 ga G13H1'-G12H1 6.379 11.490 2.00e+005 ma G13H1'-H1 6.372 11.249 4.47e+005 ma G13H1'-H8 6.370 7.781 2.41e+006 ga G13H1'-A14H8 6.362 7.945 8.33e+005 ga G13H2"-H1' 2.600 6.366 4.20e+006 ga G13H2"-H5" 2.625 3.652 5.00e+005 ma G13H2"-H8 2.609 7.788 8.00e+006 ma G13H2'-H1' 2.504 6.369 4.25e+006 ga G13H2'-H2" 2.504 2.604 2.00e+007 ma G13H2'-H8 2.490 7.787 6.79e+006 ma G13H3'-H1' 4.844 6.369 1.37e+006 ga G13H3'-H8 4.838 7.785 2.00e+006 ma G13H4'-H1' 4.352 6.372 5.00e+005 ma G13H5"-G12H1' 3.654 6.133 1.33e+006 ga G13H5"-H1' 3.651 6.370 6.16e+005 ga G13H5"-H5' 3.653 4.176 4.87e+006 ga G13H5"-H8 3.653 7.787 1.04e+006 ga G13H5"-A14H2 3.655 8.087 1.56e+005 ga G13H5"-G31H1' 3.655 6.072 6.43e+006 ga G13H5"-G31H8 3.652 8.244 5.22e+005 ga G13H5'-H1' 4.176 6.370 8.82e+005 ga G13H8-G7H1 7.783 11.282 7.38e+005 ga G13H8-G9H1 7.790 11.325 3.69e+005 ga G13H8-G12H8 7.781 7.989 2.13e+005 ga A14H1'-H8 6.074 7.943 8.46e+006 ga A14H1'-A15H8 6.069 8.135 1.52e+006 ga A14H2'/2"-H1' 2.747 6.071 8.66e+005 ma A14H2'/2"-H8 2.740 7.940 1.33e+007 ga A14H3'-H1' 5.003 6.068 8.01e+005 ga A14H4'-H1' 4.555 6.072 2.85e+006 ma A14H5"-H1' 4.150 6.072 8.00e+005 ma A14H5"-H8 4.149 7.952 2.53e+006 ma A14H5'-H1' 4.357 6.073 1.00e+006 ma A14H5'-H8 4.358 7.951 1.00e+006 ma A15H1'-H8 5.941 8.134 2.14e+006 ga A15H1'-G16H8 5.946 7.784 2.66e+005 ma A15H2"-H1' 2.591 5.943 5.00e+006 ma A15H2"-H3' 2.595 4.996 2.12e+005 ga A15H2"-H8 2.587 8.135 1.03e+007 ga A15H2'-H1' 2.513 5.947 5.07e+006 ma A15H2'-H3' 2.517 4.999 1.43e+005 ga A15H2'-H8 2.512 8.134 1.23e+007 ga A15H3'-H1' 5.005 5.945 1.84e+006 ma A15H3'-H8 4.995 8.136 1.79e+006 ga A15H4'-H1' 4.391 5.942 1.11e+006 ga A15H5"-H1' 4.140 5.944 2.18e+006 ga A15H5"-H4' 4.149 4.390 2.00e+006 ma A15H5"-H8 4.150 8.134 1.70e+006 ga A15H5'-H1' 4.315 5.943 8.00e+005 ma G16H1'-H8 5.388 7.786 1.75e+006 ga G16H1'-A17H8 5.392 8.085 6.68e+005 ga G16H2'/2"-H1' 2.376 5.388 1.05e+007 ga G16H2'/2"-H3' 2.373 4.929 2.00e+006 ma G16H2'/2"-H8 2.379 7.786 6.70e+006 ga G16H4'-H1' 4.237 5.389 9.45e+005 ga G16H5"-H1' 4.039 5.390 1.27e+006 ma G16H5"-H4' 4.041 4.243 2.00e+006 ma G16H5'-H1' 4.124 5.391 1.81e+006 ma G16H5'-H4' 4.130 4.242 2.00e+006 ma G16H5'-H8 4.120 7.787 3.43e+006 ma A17H1'-H8 5.978 8.088 2.91e+006 ga A17H1'-G18H8 5.976 7.751 1.04e+005 ma A17H2'/2"-H1' 2.573 5.980 2.00e+007 ga A17H2'/2"-H8 2.563 8.088 1.78e+007 ga A17H3'-H1' 4.961 5.981 1.25e+006 ma A17H3'-H8 4.957 8.085 3.85e+006 ga A17H4'-H1' 4.331 5.978 1.00e+006 ma A17H4'-H8 4.331 8.088 4.00e+006 ma A17H5'/5"-H1' 4.089 5.982 8.00e+005 ma A17H5'/5"-H4' 4.083 4.325 2.00e+006 ma A17H5'/5"-H8 4.077 8.091 4.83e+006 ga A17H5'/5"-G19H8 4.087 7.752 2.61e+006 ga A17H8-G18H8 8.085 7.743 1.00e+005 ma G18H1'-H8 5.665 7.750 3.89e+006 ga G18H2'/2"-H1' 2.397 5.663 6.00e+006 ma G18H2'/2"-H3' 2.408 4.900 2.00e+006 ma G18H2'/2"-H5'/5" 2.399 4.042 3.00e+006 ma G18H2'/2"-H8 2.402 7.747 2.44e+006 ma G18H3'-H8 4.886 7.745 2.00e+006 ma G18H4'-H1' 4.258 5.667 8.00e+005 ma G18H5'/5"-H1' 4.043 5.665 1.01e+006 ga G19H1'-H8 5.748 7.757 7.15e+006 ga G19H1'-G20H8 5.758 7.810 3.96e+005 ma G19H2'-H1' 2.391 5.750 6.72e+006 ma G19H2'-H8 2.386 7.757 3.18e+006 ma G19H2''-H1' 2.449 5.749 5.15e+006 ma G19H2''-H8 2.454 7.760 7.00e+006 ma G19H3'-H8 4.906 7.758 2.00e+006 ma G19H4'-H1' 4.237 5.752 1.00e+006 ma G19H5"-H1' 3.937 5.752 9.04e+005 ma G19H5"-G20H1' 3.935 5.554 1.00e+006 ma G19H5'-H1' 4.046 5.750 1.76e+006 ma G19H5'-H8 4.046 7.755 3.11e+006 ma G20H1'-H8 5.555 7.813 2.91e+006 ga G20H1'-A21H8 5.553 8.111 4.94e+005 ga G20H2'/2"-H1' 2.410 5.553 1.04e+007 ga G20H2'/2"-H5'/5" 2.412 4.073 3.32e+006 ma G20H2'/2"-H8 2.412 7.813 7.14e+006 ma G20H2'/2"-A21H2'/H2" 2.416 2.515 2.83e+006 ma G20H3'-H8 4.860 7.817 1.20e+006 ga G20H5'/5"-H1' 4.070 5.553 9.94e+005 ga G20H5'/5"-A21H1' 4.076 5.934 1.00e+006 ma A21H1'-H8 5.933 8.111 2.00e+006 ma A21H2'/H2"-H1' 2.523 5.935 8.00e+006 ma A21H2'/H2"-H5' 2.519 3.956 2.44e+006 ga A21H2'/H2"-H8 2.523 8.105 1.00e+007 ma A21H3'-H8 4.894 8.107 2.56e+006 ga A21H5"-A17H5'/5" 3.868 4.083 1.02e+005 ga A21H5"-G20H1' 3.877 5.552 1.28e+006 ga A21H5"-H5' 3.871 3.953 5.00e+006 ma A21H5"-H8 3.868 8.110 2.09e+005 ga A21H5'-G20H1' 3.966 5.554 1.00e+006 ma A21H5'-H8 3.958 8.109 8.14e+005 ga A22H1'-H8 5.648 7.656 2.97e+006 ga A22H2"-A21H5" 2.369 3.872 2.95e+006 ga A22H2"-A21H5' 2.373 3.951 1.54e+006 ma A22H2"-H1' 2.372 5.644 5.96e+006 ga A22H2"-H8 2.362 7.657 1.36e+007 ga A22H2'-A21H5" 2.283 3.872 2.46e+006 ga A22H2'-A21H5' 2.287 3.952 2.24e+006 ma A22H2'-H1' 2.286 5.646 6.52e+006 ga A22H2'-H2" 2.285 2.361 1.04e+007 ga A22H2'-H8 2.295 7.657 1.15e+007 ga A22H3'-H8 4.849 7.655 7.62e+006 ga G23H1'-H8 5.677 7.789 3.20e+006 ga G23H1'-A24H8 5.674 8.163 3.51e+005 ga G23H2'-A21H5" 2.425 3.869 1.53e+005 ma G23H2'-H1' 2.432 5.674 1.15e+007 ga G23H2'-H8 2.432 7.791 5.68e+006 ma G23H2''-H1' 2.482 5.671 2.65e+006 ga G23H2''-H8 2.486 7.794 6.61e+006 ma G23H3'-H8 4.913 7.788 2.00e+006 ma G23H4'-H8 4.306 7.790 -1.86e+006 ga G23H5'/5"-H1' 4.055 5.684 1.00e+006 ma G23H5'/5"-H8 4.059 7.792 1.13e+007 ga A24H1'-H8 6.232 8.163 1.62e+006 ga A24H1'-T25H6 6.230 7.418 4.39e+005 ga A24H2'/H2"-H1' 2.708 6.232 1.17e+007 ga A24H2'/H2"-H8 2.701 8.164 9.54e+006 ga A24H2'/H2"-T25H6 2.704 7.418 3.21e+006 ga A24H3'-H1' 4.969 6.232 2.00e+006 ma A24H3'-H8 4.954 8.163 1.34e+006 ga A24H4'-H1' 4.394 6.235 5.68e+005 ga A24H4'-H8 4.393 8.164 2.00e+006 ma A24H5"-H1' 4.148 6.233 8.39e+005 ga A24H5'-H1' 4.068 6.230 4.21e+005 ma A24H5'-H8 4.072 8.163 1.58e+006 ga T25H1'-H6 5.716 7.418 1.95e+006 ga T25H1'-G26H8 5.717 8.124 7.23e+005 ga T25H2"-G11H1 2.540 11.838 1.07e+005 ga T25H2"-A24H5' 2.539 4.076 1.45e+005 ma T25H2"-H1' 2.538 5.717 5.75e+006 ga T25H2"-H5'/5" 2.539 4.235 4.12e+006 ga T25H2"-H6 2.540 7.417 4.64e+006 ga T25H2"-G27H8 2.545 7.843 1.00e+006 ma T25H2'-G11H1 2.347 11.837 2.17e+005 ga T25H2'-A24H5' 2.333 4.078 3.49e+005 ma T25H2'-H1' 2.345 5.716 5.32e+006 ga T25H2'-H2" 2.343 2.543 1.17e+007 ga T25H2'-H5'/5" 2.344 4.235 5.00e+006 ma T25H2'-H6 2.345 7.417 1.14e+007 ga T25H2'-G26H8 2.348 8.124 1.18e+006 ga T25H3'-H6 4.928 7.417 2.61e+006 ga T25H5'/5"-H1' 4.242 5.717 2.57e+006 ga T25H5'/5"-H6 4.242 7.423 1.46e+007 ga T25H5'/5"-G26H3' 4.237 5.183 5.00e+005 ma T25H6-G11H1 7.420 11.836 5.67e+004 ga T25H6-G12H8 7.421 7.983 7.06e+004 ga T25H6-A24H8 7.417 8.168 9.65e+004 ga T25H6-G26H8 7.417 8.124 5.70e+006 ga T25H7-G11H1 1.336 11.836 5.96e+005 ga T25H7-G11H1' 1.335 6.201 5.09e+005 ga T25H7-A24H1' 1.333 6.235 6.70e+004 ga T25H7-A24H2'/H2" 1.336 2.710 1.27e+006 ga T25H7-A24H8 1.337 8.163 5.49e+005 ga T25H7-H1' 1.334 5.711 1.24e+005 ga T25H7-H2" 1.336 2.543 2.63e+005 ga T25H7-H2' 1.335 2.343 7.38e+005 ga T25H7-H6 1.337 7.417 5.62e+006 ga T25H7-G27H8 1.337 7.845 2.51e+005 ga G26H1-G2H1 11.338 11.624 2.47e+005 ma G26H1-G11H1 11.342 11.839 9.13e+004 ga G26H1'-H8 6.128 8.122 1.63e+006 ga G26H2"-H1' 3.001 6.126 8.73e+006 ga G26H2"-H3' 3.003 5.180 1.84e+006 ga G26H2"-H8 3.003 8.125 5.97e+006 ga G26H2"-G27H8 3.002 7.845 4.87e+006 ga G26H2'-H1' 2.880 6.126 3.52e+006 ga G26H2'-H2" 2.874 3.003 1.18e+007 ga G26H2'-H3' 2.871 5.184 3.13e+006 ga G26H2'-H8 2.874 8.123 7.21e+006 ga G26H2'-G27H8 2.866 7.846 5.18e+006 ga G26H3'-H1' 5.183 6.127 1.83e+006 ga G26H3'-H8 5.184 8.125 2.25e+006 ga G26H3'-G27H8 5.183 7.845 9.70e+005 ga G26H8-G11H1 8.125 11.836 2.00e+005 ma G26H8-G12H1 8.125 11.489 1.00e+005 ma G26H8-G27H8 8.126 7.847 1.15e+005 ga G27H1-G12H1 11.307 11.492 7.01e+005 ga G27H1'-G26H1 6.128 11.341 1.60e+006 ma G27H1'-H1 6.121 11.310 2.99e+006 ma G27H1'-H8 6.127 7.846 4.33e+006 ga G27H2"-H1' 2.826 6.128 5.00e+006 ma G27H2"-H8 2.830 7.847 6.47e+006 ga G27H2"-G28H8 2.828 7.612 3.11e+006 ga G27H2'-H1' 2.721 6.126 5.82e+006 ma G27H2'-H2" 2.726 2.827 7.22e+007 ga G27H2'-H3' 2.724 5.103 1.75e+006 ga G27H2'-H8 2.721 7.846 9.51e+006 ga G27H2'-G28H1 2.721 10.967 7.04e+005 ga G27H2'-G28H8 2.725 7.610 4.95e+006 ga G27H3'-H1' 5.099 6.128 7.31e+005 ma G27H3'-H8 5.104 7.845 1.91e+006 ga G27H8-G12H1 7.847 11.490 3.06e+005 ga G27H8-G13H1 7.847 11.249 5.00e+005 ma G27H8-G26H1 7.851 11.341 5.00e+005 ma G27H8-G28H1 7.840 10.982 1.12e+005 ma G27H8-G28H8 7.848 7.609 3.52e+005 ma G28H1-G4H1 10.985 11.231 6.76e+005 ga G28H1-G13H1 10.986 11.247 3.65e+005 ga G28H1-G27H1 10.982 11.304 5.54e+005 ga G28H1'-H8 5.986 7.609 2.67e+006 ga G28H1'-G29H8 5.989 7.571 2.72e+006 ga G28H2"-H1' 2.683 5.985 1.12e+007 ga G28H2"-H3' 2.686 5.023 8.44e+004 ga G28H2"-H8 2.689 7.609 6.17e+006 ga G28H2"-G29H8 2.687 7.571 4.69e+006 ga G28H2'-H1' 2.381 5.985 6.94e+006 ga G28H2'-H2" 2.380 2.688 1.20e+007 ga G28H2'-H3' 2.379 5.021 5.32e+005 ga G28H2'-H8 2.380 7.608 8.36e+006 ga G28H2'-G29H8 2.380 7.569 4.66e+005 ma G28H3'-H8 5.022 7.611 1.32e+006 ga G28H3'-G29H8 5.016 7.573 1.00e+005 ma G28H8-G13H1 7.610 11.250 1.28e+006 ga G29H1'-H8 5.426 7.570 1.14e+006 ga G29H1'-A30H8 5.427 7.931 7.00e+005 ga G29H1'-G31H8 5.424 8.244 1.94e+005 ga G29H2"-H1' 2.344 5.425 5.72e+006 ga G29H2"-H4' 2.344 4.290 5.00e+006 ma G29H2"-H8 2.345 7.570 6.88e+006 ga G29H2'-H1' 2.272 5.427 2.50e+006 ga G29H2'-H2" 2.271 2.345 2.09e+007 ga G29H2'-H4' 2.274 4.290 5.00e+006 ma G29H2'-H8 2.270 7.570 8.44e+006 ga G29H3'-H8 4.895 7.569 2.37e+006 ga G29H3'-A30H8 4.904 7.930 1.03e+006 ma G29H4'-H1' 4.279 5.427 1.21e+006 ga G29H5"-H1' 4.041 5.427 4.72e+006 ga G29H5"-A30H5' 4.048 4.228 5.00e+005 ma G29H5'-H1' 4.138 5.428 1.00e+006 ma A30H1'-H8 5.832 7.931 2.35e+006 ga A30H2"-H1' 2.451 5.833 1.16e+007 ga A30H2"-H5" 2.427 4.057 3.00e+006 ma A30H2"-H8 2.447 7.932 9.13e+006 ga A30H2'-H1' 2.336 5.833 1.02e+007 ga A30H2'-H2" 2.342 2.449 6.17e+006 ga A30H2'-H5" 2.336 4.059 4.32e+006 ma A30H2'-H8 2.342 7.931 1.20e+007 ga A30H2'-G31H1' 2.335 6.065 4.63e+006 ga A30H4'-G28H1 4.299 10.960 4.52e+005 ga A30H4'-H1' 4.309 5.828 6.08e+005 ma A30H4'-H8 4.303 7.932 2.79e+006 ma A30H5"-H1' 4.061 5.828 2.31e+006 ma A30H5"-H4' 4.063 4.300 2.00e+006 ma A30H5"-H8 4.063 7.930 1.17e+006 ma A30H5'-H1' 4.230 5.834 8.00e+005 ma A30H5'-H4' 4.234 4.297 2.00e+006 ma A30H5'-H8 4.236 7.932 2.18e+006 ma A30H8-T8H6 7.932 7.433 2.21e+006 ga A30H8-G28H1 7.934 10.982 3.00e+005 ma A30H8-G29H8 7.931 7.568 1.00e+005 ma G30H3'-A30H8 4.852 7.932 3.00e+006 ma G31H1'-G4H1 6.077 11.215 3.21e+005 ma G31H1'-H8 6.073 8.244 1.67e+006 ga G31H2"-H1' 2.650 6.072 1.11e+007 ga G31H2"-H8 2.652 8.244 3.72e+006 ga G31H2"-G32H8 2.659 7.229 9.07e+005 ga G31H2'-H1' 2.563 6.072 7.00e+006 ma G31H2'-H2" 2.568 2.648 5.90e+007 ga G31H2'-H8 2.565 8.244 5.25e+006 ga G31H2'-G32H8 2.561 7.229 1.19e+006 ga G31H3'-H1' 4.950 6.073 1.03e+006 ga G31H3'-H8 4.934 8.244 1.09e+006 ga G31H4'-H8 4.171 8.244 9.14e+005 ga G31H5'/5"-H8 4.080 8.243 1.52e+006 ga G32H1'-H8 5.905 7.229 1.30e+006 ga G32H2"-H1' 2.161 5.898 4.86e+006 ga G32H2"-H4' 2.160 4.028 1.00e+006 ma G32H2"-H5'/5" 2.157 3.965 1.52e+006 ma G32H2"-H8 2.163 7.230 1.76e+006 ga G32H2'-H1' 1.876 5.904 1.02e+006 ga G32H2'-H2" 1.877 2.164 3.10e+006 ga G32H2'-H4' 1.872 4.031 8.12e+005 ma G32H2'-H5'/5" 1.868 3.965 2.76e+006 ga G32H2'-H8 1.876 7.229 1.53e+006 ga G32H4'-H1' 4.038 5.900 1.03e+006 ga G32H4'-H8 4.032 7.233 2.09e+006 ga G32H5'/5"-G31H5'/5" 3.963 4.081 1.00e+006 ma G32H5'/5"-H1' 3.947 5.904 4.14e+006 ma G32H5'/5"-H8 3.978 7.231 2.54e+006 ga ; 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 17 ppm . . . 4.701 . . 34441 1 2 . . H 1 H . folded 17 ppm . . . 4.701 . . 34441 1 stop_ save_