data_36160 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36160 _Entry.Title ; Solution structure for the unique dimeric 4:2 complex of a platinum(II)-based tripod bound to a hybrid-1 human telomeric G-quadruplex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-01-31 _Entry.Accession_date 2019-01-28 _Entry.Last_release_date 2019-01-28 _Entry.Original_release_date 2019-01-28 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.2.0.16 _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' 36160 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 W. Liu W. T. . . 36160 2 Y. Zhong Y. F. . . 36160 3 L. Liu L. Y. . . 36160 4 W. Zeng W. J. . . 36160 5 F. Wang F. Y. . . 36160 6 D. Yang D. Z. . . 36160 7 Z. Mao Z. W. . . 36160 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 36160 'Dimeric G-quadruplex' . 36160 'G-quadruplex complex' . 36160 'Human Telomeric G-quadruplex' . 36160 'Platinum(II) complex' . 36160 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36160 spectral_peak_list 2 36160 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 388 36160 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 . . 2019-06-05 . original BMRB . 36160 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 36159 'Solution structure for the 1:1 complex of a platinum(II)-based tripod bound to a hybrid-1 human telomeric G-quadruplex' 36160 PDB 5Z8F . 36160 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36160 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1038/s41467-018-05810-4 _Citation.PubMed_ID 30158518 _Citation.Full_citation . _Citation.Title ; Solution structures of multiple G-quadruplex complexes induced by a platinum(II)-based tripod reveal dynamic binding ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature Communications' _Citation.Journal_volume 9 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 3496 _Citation.Page_last 3496 _Citation.Year 2018 _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 Wenting Liu W. . . . 36160 1 2 Yi-Fang Zhong Y. F. . . 36160 1 3 Liu-Yi Liu L. Y. . . 36160 1 4 Chu-Tong Shen C. T. . . 36160 1 5 Wenjuan Zeng W. . . . 36160 1 6 Fuyi Wang F. . . . 36160 1 7 Danzhou Yang D. . . . 36160 1 8 Zong-Wan Mao Z. W. . . 36160 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36160 _Assembly.ID 1 _Assembly.Name 'G-quadruplex DNA (26-MER)' _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' 1 $entity_1 A A yes . . . . . . 36160 1 2 'entity_1, 2' 1 $entity_1 B B yes . . . . . . 36160 1 3 'entity_9F0, 1' 2 $entity_9F0 C A yes . . . . . . 36160 1 4 'entity_9F0, 2' 2 $entity_9F0 D A yes . . . . . . 36160 1 5 'entity_9F0, 3' 2 $entity_9F0 E B yes . . . . . . 36160 1 6 'entity_9F0, 4' 2 $entity_9F0 F B yes . . . . . . 36160 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36160 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'G-quadruplex DNA (26-MER)' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; AAAGGGTTAGGGTTAGGGTT AGGGAA ; _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 26 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8236.324 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 DA . 36160 1 2 2 DA . 36160 1 3 3 DA . 36160 1 4 4 DG . 36160 1 5 5 DG . 36160 1 6 6 DG . 36160 1 7 7 DT . 36160 1 8 8 DT . 36160 1 9 9 DA . 36160 1 10 10 DG . 36160 1 11 11 DG . 36160 1 12 12 DG . 36160 1 13 13 DT . 36160 1 14 14 DT . 36160 1 15 15 DA . 36160 1 16 16 DG . 36160 1 17 17 DG . 36160 1 18 18 DG . 36160 1 19 19 DT . 36160 1 20 20 DT . 36160 1 21 21 DA . 36160 1 22 22 DG . 36160 1 23 23 DG . 36160 1 24 24 DG . 36160 1 25 25 DA . 36160 1 26 26 DA . 36160 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 36160 1 . DA 2 2 36160 1 . DA 3 3 36160 1 . DG 4 4 36160 1 . DG 5 5 36160 1 . DG 6 6 36160 1 . DT 7 7 36160 1 . DT 8 8 36160 1 . DA 9 9 36160 1 . DG 10 10 36160 1 . DG 11 11 36160 1 . DG 12 12 36160 1 . DT 13 13 36160 1 . DT 14 14 36160 1 . DA 15 15 36160 1 . DG 16 16 36160 1 . DG 17 17 36160 1 . DG 18 18 36160 1 . DT 19 19 36160 1 . DT 20 20 36160 1 . DA 21 21 36160 1 . DG 22 22 36160 1 . DG 23 23 36160 1 . DG 24 24 36160 1 . DA 25 25 36160 1 . DA 26 26 36160 1 stop_ save_ save_entity_9F0 _Entity.Sf_category entity _Entity.Sf_framecode entity_9F0 _Entity.Entry_ID 36160 _Entity.ID 2 _Entity.BMRB_code 9F0 _Entity.Name ; 4-[1-(2,5,8-triazonia-1$l^4-platinabicyclo[3.3.0]octan-1-yl)pyridin-1-ium-4-yl]-N,N-bis[4-[1-(2,5,8-triazonia-1$l^4-platinabicyclo[3.3.0]octan-1-yl)pyridin-1-ium-4-yl]phenyl]aniline ; _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 9F0 _Entity.Nonpolymer_comp_label $chem_comp_9F0 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1371.303 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID ; 4-[1-(2,5,8-triazonia-1$l^4-platinabicyclo[3.3.0]octan-1-yl)pyridin-1-ium-4-yl]-N,N-bis[4-[1-(2,5,8-triazonia-1$l^4-platinabicyclo[3.3.0]octan-1-yl)pyridin-1-ium-4-yl]phenyl]aniline ; BMRB 36160 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID ; 4-[1-(2,5,8-triazonia-1$l^4-platinabicyclo[3.3.0]octan-1-yl)pyridin-1-ium-4-yl]-N,N-bis[4-[1-(2,5,8-triazonia-1$l^4-platinabicyclo[3.3.0]octan-1-yl)pyridin-1-ium-4-yl]phenyl]aniline ; BMRB 36160 2 9F0 'Three letter code' 36160 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 9F0 $chem_comp_9F0 36160 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 36160 _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 . . . . . . . . . . . . . 36160 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 36160 _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 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 36160 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_9F0 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_9F0 _Chem_comp.Entry_ID 36160 _Chem_comp.ID 9F0 _Chem_comp.Provenance PDB _Chem_comp.Name ; 4-[1-(2,5,8-triazonia-1$l^4-platinabicyclo[3.3.0]octan-1-yl)pyridin-1-ium-4-yl]-N,N-bis[4-[1-(2,5,8-triazonia-1$l^4-platinabicyclo[3.3.0]octan-1-yl)pyridin-1-ium-4-yl]phenyl]aniline ; _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code 9F0 _Chem_comp.PDB_code 9F0 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2018-09-15 _Chem_comp.Modified_date 2018-09-15 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 9F0 _Chem_comp.Number_atoms_all 124 _Chem_comp.Number_atoms_nh 61 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C33H24N4.3C4H13N3.3Pt/c1-7-31(8-2-25(1)28-13-19-34-20-14-28)37(32-9-3-26(4-10-32)29-15-21-35-22-16-29)33-11-5-27(6-12-33)30-17-23-36-24-18-30;3*5-1-3-7-4-2-6;;;/h1-24H;3*7H,1-6H2;;;/q;;;;3*+4 ; _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 12 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C45 H63 N13 Pt3' _Chem_comp.Formula_weight 1371.303 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 5Z8F _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 HWOQXVGDGHJZJY-UHFFFAOYSA-N InChIKey InChI 1.03 36160 9F0 ; InChI=1S/C33H24N4.3C4H13N3.3Pt/c1-7-31(8-2-25(1)28-13-19-34-20-14-28)37(32-9-3-26(4-10-32)29-15-21-35-22-16-29)33-11-5-27(6-12-33)30-17-23-36-24-18-30;3*5-1-3-7-4-2-6;;;/h1-24H;3*7H,1-6H2;;;/q;;;;3*+4 ; InChI InChI 1.03 36160 9F0 NCCNCCN.NCCNCCN.NCCNCCN.[Pt][n+]1ccc(cc1)c2ccc(cc2)N(c3ccc(cc3)c4cc[n+]([Pt])cc4)c5ccc(cc5)c6cc[n+]([Pt])cc6 SMILES CACTVS 3.385 36160 9F0 NCCNCCN.NCCNCCN.NCCNCCN.[Pt][n+]1ccc(cc1)c2ccc(cc2)N(c3ccc(cc3)c4cc[n+]([Pt])cc4)c5ccc(cc5)c6cc[n+]([Pt])cc6 SMILES_CANONICAL CACTVS 3.385 36160 9F0 ; c1cc(ccc1c2cc[n+](cc2)[Pt]34[NH2+]CC[NH+]3CC[NH2+]4)N(c5ccc(cc5)c6cc[n+](cc6)[Pt]78[NH2+]CC[NH+]7CC[NH2+]8)c9ccc(cc9)c1cc[n+](cc1)[Pt]12[NH2+]CC[NH+]1CC[NH2+]2 ; SMILES 'OpenEye OEToolkits' 2.0.6 36160 9F0 ; c1cc(ccc1c2cc[n+](cc2)[Pt]34[NH2+]CC[NH+]3CC[NH2+]4)N(c5ccc(cc5)c6cc[n+](cc6)[Pt]78[NH2+]CC[NH+]7CC[NH2+]8)c9ccc(cc9)c1cc[n+](cc1)[Pt]12[NH2+]CC[NH+]1CC[NH2+]2 ; SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.6 36160 9F0 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 ; 4-[1-(2,5,8-triazonia-1$l^{4}-platinabicyclo[3.3.0]octan-1-yl)pyridin-1-ium-4-yl]-~{N},~{N}-bis[4-[1-(2,5,8-triazonia-1$l^{4}-platinabicyclo[3.3.0]octan-1-yl)pyridin-1-ium-4-yl]phenyl]aniline ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.6 36160 9F0 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 C2 C2 C2 C1 . C . . N 0 . . . 1 yes no . . . . -25.044 . -2.123 . -0.324 . 0.302 1.312 0.110 1 . 36160 9F0 C3 C3 C3 C2 . C . . N 0 . . . 1 yes no . . . . -25.168 . -3.531 . -2.382 . 0.992 -1.005 0.107 2 . 36160 9F0 C4 C4 C4 C3 . C . . N 0 . . . 1 yes no . . . . -25.022 . -1.047 . -2.573 . -1.360 -0.443 0.120 3 . 36160 9F0 C5 C5 C5 C4 . C . . N 0 . . . 1 yes no . . . . -24.337 . -3.829 . -3.465 . 2.319 -0.612 -0.025 4 . 36160 9F0 C7 C7 C7 C5 . C . . N 0 . . . 1 yes no . . . . -25.279 . -6.058 . -3.588 . 3.003 -2.911 0.084 5 . 36160 9F0 C8 C8 C8 C6 . C . . N 0 . . . 1 yes no . . . . -26.116 . -5.762 . -2.503 . 1.671 -3.302 0.222 6 . 36160 9F0 C10 C10 C10 C7 . C . . N 0 . . . 1 yes no . . . . -23.974 . -0.139 . -2.379 . -2.131 -0.267 1.264 7 . 36160 9F0 C12 C12 C12 C8 . C . . N 0 . . . 1 yes no . . . . -24.852 . 1.263 . -4.143 . -4.019 -1.223 0.132 8 . 36160 9F0 C14 C14 C14 C9 . C . . N 0 . . . 1 yes no . . . . -25.987 . -0.798 . -3.553 . -1.923 -1.010 -1.018 9 . 36160 9F0 C21 C21 C21 C10 . C . . N 0 . . . 1 yes no . . . . -24.845 . -1.814 . 3.949 . 1.275 5.453 0.109 10 . 36160 9F0 C22 C22 C22 C11 . C . . N 0 . . . 1 yes no . . . . -24.755 . 2.494 . -4.978 . -5.440 -1.645 0.139 11 . 36160 9F0 C23 C23 C23 C12 . C . . N 0 . . . 1 yes no . . . . -25.676 . -8.534 . -3.491 . 3.782 -5.290 0.209 12 . 36160 9F0 C24 C24 C24 C13 . C . . N 0 . . . 1 yes no . . . . -25.708 . -9.782 . -4.101 . 4.813 -6.205 0.193 13 . 36160 9F0 C27 C27 C27 C14 . C . . N 0 . . . 1 yes no . . . . -25.008 . -7.555 . -5.582 . 5.420 -3.558 -0.060 14 . 36160 9F0 C28 C28 C28 C15 . C . . N 0 . . . 1 yes no . . . . -24.517 . 3.728 . -4.385 . -6.028 -2.212 -0.996 15 . 36160 9F0 N30 N30 N30 N1 . N . . N 1 . . . 1 yes no . . . . -24.573 . 4.775 . -6.532 . -8.061 -2.434 0.157 16 . 36160 9F0 C32 C32 C32 C16 . C . . N 0 . . . 1 yes no . . . . -24.899 . 2.415 . -6.357 . -6.229 -1.491 1.284 17 . 36160 9F0 C34 C34 C34 C17 . C . . N 0 . . . 1 yes no . . . . -24.672 . -0.484 . 5.942 . 2.125 7.407 1.199 18 . 36160 9F0 N41 N41 N41 N2 . N . . N 1 . . . 1 no no . . . . -22.565 . -1.146 . 8.629 . 0.871 11.540 0.746 19 . 36160 9F0 C50 C50 C50 C18 . C . . N 0 . . . 1 no no . . . . -22.104 . -0.898 . 10.082 . 1.289 12.648 -0.204 20 . 36160 9F0 C51 C51 C51 C19 . C . . N 0 . . . 1 no no . . . . -23.288 . -0.432 . 10.969 . 1.657 12.193 -1.614 21 . 36160 9F0 N49 N49 N49 N3 . N . . N 1 . . . 1 no no . . . . -24.476 . -1.327 . 10.736 . 2.775 11.190 -1.749 22 . 36160 9F0 C52 C52 C52 C20 . C . . N 0 . . . 1 no no . . . . -25.841 . -0.839 . 11.140 . 4.021 11.887 -1.264 23 . 36160 9F0 C53 C53 C53 C21 . C . . N 0 . . . 1 no no . . . . -26.934 . -1.651 . 10.399 . 4.886 11.153 -0.242 24 . 36160 9F0 N42 N42 N42 N4 . N . . N 1 . . . 1 no no . . . . -26.607 . -1.785 . 8.896 . 4.182 10.771 1.048 25 . 36160 9F0 PT2 PT2 PT2 PT1 . PT . . N 0 . . . 0 no no . . . . -24.586 . -1.473 . 8.744 . 2.365 10.155 0.114 26 . 36160 9F0 N35 N35 N35 N5 . N . . N 1 . . . 1 yes no . . . . -24.697 . -1.619 . 6.703 . 1.892 8.119 0.112 27 . 36160 9F0 C36 C36 C36 C22 . C . . N 0 . . . 1 yes no . . . . -24.796 . -2.850 . 6.114 . 1.370 7.585 -0.975 28 . 36160 9F0 C37 C37 C37 C23 . C . . N 0 . . . 1 yes no . . . . -24.871 . -2.960 . 4.734 . 1.044 6.245 -1.020 29 . 36160 9F0 C33 C33 C33 C24 . C . . N 0 . . . 1 yes no . . . . -24.744 . -0.569 . 4.559 . 1.830 6.061 1.240 30 . 36160 9F0 C17 C17 C17 C25 . C . . N 0 . . . 1 yes no . . . . -24.920 . -1.920 . 2.463 . 0.936 4.010 0.110 31 . 36160 9F0 C18 C18 C18 C26 . C . . N 0 . . . 1 yes no . . . . -25.620 . -0.960 . 1.722 . 0.383 3.422 -1.028 32 . 36160 9F0 C19 C19 C19 C27 . C . . N 0 . . . 1 yes no . . . . -25.682 . -1.062 . 0.328 . 0.069 2.080 -1.025 33 . 36160 9F0 C16 C16 C16 C28 . C . . N 0 . . . 1 yes no . . . . -24.286 . -2.979 . 1.809 . 1.168 3.238 1.248 34 . 36160 9F0 C15 C15 C15 C29 . C . . N 0 . . . 1 yes no . . . . -24.347 . -3.080 . 0.421 . 0.853 1.897 1.246 35 . 36160 9F0 N1 N1 N1 N6 . N . . N 0 . . . 1 no no . . . . -25.097 . -2.233 . -1.761 . -0.022 -0.045 0.112 36 . 36160 9F0 C13 C13 C13 C30 . C . . N 0 . . . 1 yes no . . . . -25.902 . 0.358 . -4.340 . -3.245 -1.399 -1.015 37 . 36160 9F0 C11 C11 C11 C31 . C . . N 0 . . . 1 yes no . . . . -23.891 . 1.013 . -3.162 . -3.452 -0.659 1.274 38 . 36160 9F0 C31 C31 C31 C32 . C . . N 0 . . . 1 yes no . . . . -24.806 . 3.567 . -7.127 . -7.545 -1.902 1.249 39 . 36160 9F0 C29 C29 C29 C33 . C . . N 0 . . . 1 yes no . . . . -24.428 . 4.867 . -5.175 . -7.353 -2.591 -0.945 40 . 36160 9F0 PT1 PT1 PT1 PT2 . PT . . N 0 . . . 0 no no . . . . -24.438 . 6.466 . -7.684 . -10.064 -3.028 0.168 41 . 36160 9F0 N47 N47 N47 N7 . N . . N 1 . . . 1 no no . . . . -22.392 . 6.352 . -7.648 . -10.505 -5.029 0.748 42 . 36160 9F0 C60 C60 C60 C34 . C . . N 0 . . . 1 no no . . . . -21.899 . 7.516 . -8.535 . -10.835 -5.512 -0.653 43 . 36160 9F0 C61 C61 C61 C35 . C . . N 0 . . . 1 no no . . . . -22.999 . 7.953 . -9.537 . -11.660 -4.557 -1.505 44 . 36160 9F0 N46 N46 N46 N8 . N . . N 1 . . . 1 no no . . . . -24.307 . 8.114 . -8.810 . -11.154 -3.142 -1.703 45 . 36160 9F0 C59 C59 C59 C36 . C . . N 0 . . . 1 no no . . . . -25.583 . 8.111 . -9.606 . -12.336 -2.310 -1.249 46 . 36160 9F0 C58 C58 C58 C37 . C . . N 0 . . . 1 no no . . . . -26.786 . 7.804 . -8.678 . -12.115 -1.262 -0.168 47 . 36160 9F0 N48 N48 N48 N9 . N . . N 1 . . . 1 no no . . . . -26.483 . 6.605 . -7.752 . -11.473 -1.761 1.140 48 . 36160 9F0 C9 C9 C9 C38 . C . . N 0 . . . 1 yes no . . . . -26.060 . -4.499 . -1.900 . 0.672 -2.353 0.228 49 . 36160 9F0 C6 C6 C6 C39 . C . . N 0 . . . 1 yes no . . . . -24.391 . -5.087 . -4.066 . 3.321 -1.558 -0.037 50 . 36160 9F0 C20 C20 C20 C40 . C . . N 0 . . . 1 yes no . . . . -25.324 . -7.410 . -4.234 . 4.079 -3.930 0.078 51 . 36160 9F0 C26 C26 C26 C41 . C . . N 0 . . . 1 yes no . . . . -25.047 . -8.813 . -6.169 . 6.390 -4.539 -0.061 52 . 36160 9F0 N25 N25 N25 N10 . N . . N 1 . . . 1 yes no . . . . -25.394 . -9.910 . -5.428 . 6.066 -5.812 0.060 53 . 36160 9F0 PT3 PT3 PT3 PT3 . PT . . N 0 . . . 0 no no . . . . -25.438 . -11.764 . -6.312 . 7.583 -7.249 0.051 54 . 36160 9F0 N43 N43 N43 N11 . N . . N 1 . . . 1 no no . . . . -23.639 . -12.239 . -5.450 . 8.451 -7.792 1.918 55 . 36160 9F0 C57 C57 C57 C42 . C . . N 0 . . . 1 no no . . . . -23.354 . -13.696 . -5.874 . 9.759 -7.058 1.684 56 . 36160 9F0 C56 C56 C56 C43 . C . . N 0 . . . 1 no no . . . . -24.668 . -14.433 . -6.247 . 10.345 -7.178 0.284 57 . 36160 9F0 N45 N45 N45 N12 . N . . N 1 . . . 1 no no . . . . -25.483 . -13.571 . -7.174 . 9.479 -6.793 -0.898 58 . 36160 9F0 C55 C55 C55 C44 . C . . N 0 . . . 1 no no . . . . -26.959 . -13.871 . -7.339 . 9.530 -8.041 -1.756 59 . 36160 9F0 C54 C54 C54 C45 . C . . N 0 . . . 1 no no . . . . -27.551 . -12.600 . -8.014 . 8.218 -8.689 -2.176 60 . 36160 9F0 N44 N44 N44 N13 . N . . N 1 . . . 1 no no . . . . -27.232 . -11.344 . -7.184 . 7.245 -9.047 -1.038 61 . 36160 9F0 H5 H5 H5 H1 . H . . N 0 . . . 1 no no . . . . -23.651 . -3.083 . -3.838 . 2.565 0.435 -0.119 62 . 36160 9F0 H8 H8 H8 H2 . H . . N 0 . . . 1 no no . . . . -26.804 . -6.508 . -2.132 . 1.423 -4.349 0.316 63 . 36160 9F0 H10 H10 H10 H3 . H . . N 0 . . . 1 no no . . . . -23.228 . -0.331 . -1.622 . -1.693 0.177 2.146 64 . 36160 9F0 H14 H14 H14 H4 . H . . N 0 . . . 1 no no . . . . -26.797 . -1.496 . -3.703 . -1.323 -1.146 -1.906 65 . 36160 9F0 H23 H23 H23 H5 . H . . N 0 . . . 1 no no . . . . -25.923 . -8.436 . -2.444 . 2.759 -5.619 0.318 66 . 36160 9F0 H24 H24 H24 H6 . H . . N 0 . . . 1 no no . . . . -25.982 . -10.655 . -3.526 . 4.593 -7.258 0.289 67 . 36160 9F0 H27 H27 H27 H7 . H . . N 0 . . . 1 no no . . . . -24.733 . -6.692 . -6.170 . 5.692 -2.518 -0.164 68 . 36160 9F0 H28 H28 H28 H8 . H . . N 0 . . . 1 no no . . . . -24.402 . 3.801 . -3.314 . -5.452 -2.352 -1.899 69 . 36160 9F0 H32 H32 H32 H9 . H . . N 0 . . . 1 no no . . . . -25.083 . 1.461 . -6.829 . -5.813 -1.058 2.181 70 . 36160 9F0 H34 H34 H34 H10 . H . . N 0 . . . 1 no no . . . . -24.596 . 0.482 . 6.419 . 2.554 7.886 2.067 71 . 36160 9F0 H9X H9X H9X H11 . H . . N 0 . . . 1 no no . . . . -22.103 . -1.946 . 8.247 . 0.984 11.806 1.713 72 . 36160 9F0 H50 H50 H50 H12 . H . . N 0 . . . 1 no no . . . . -21.692 . -1.832 . 10.493 . 0.469 13.363 -0.278 73 . 36160 9F0 H9L H9L H9L H13 . H . . N 0 . . . 1 no no . . . . -21.325 . -0.121 . 10.085 . 2.149 13.161 0.226 74 . 36160 9F0 H51 H51 H51 H14 . H . . N 0 . . . 1 no no . . . . -22.994 . -0.482 . 12.028 . 0.766 11.763 -2.071 75 . 36160 9F0 H9M H9M H9M H15 . H . . N 0 . . . 1 no no . . . . -23.554 . 0.604 . 10.711 . 1.931 13.077 -2.191 76 . 36160 9F0 H9N H9N H9N H16 . H . . N 0 . . . 1 no no . . . . -25.939 . 0.225 . 10.881 . 4.642 12.105 -2.133 77 . 36160 9F0 H52 H52 H52 H17 . H . . N 0 . . . 1 no no . . . . -25.967 . -0.965 . 12.226 . 3.722 12.839 -0.825 78 . 36160 9F0 H9O H9O H9O H18 . H . . N 0 . . . 1 no no . . . . -27.900 . -1.138 . 10.512 . 5.266 10.243 -0.707 79 . 36160 9F0 H53 H53 H53 H19 . H . . N 0 . . . 1 no no . . . . -26.998 . -2.655 . 10.843 . 5.736 11.788 0.007 80 . 36160 9F0 H9Y H9Y H9Y H20 . H . . N 0 . . . 1 no no . . . . -27.107 . -1.099 . 8.367 . 4.644 10.008 1.521 81 . 36160 9F0 H36 H36 H36 H21 . H . . N 0 . . . 1 no no . . . . -24.816 . -3.739 . 6.726 . 1.196 8.204 -1.842 82 . 36160 9F0 H37 H37 H37 H22 . H . . N 0 . . . 1 no no . . . . -24.949 . -3.933 . 4.271 . 0.618 5.814 -1.913 83 . 36160 9F0 H33 H33 H33 H23 . H . . N 0 . . . 1 no no . . . . -24.722 . 0.329 . 3.959 . 2.023 5.484 2.133 84 . 36160 9F0 H18 H18 H18 H24 . H . . N 0 . . . 1 no no . . . . -26.112 . -0.141 . 2.226 . 0.202 4.018 -1.910 85 . 36160 9F0 H19 H19 H19 H25 . H . . N 0 . . . 1 no no . . . . -26.222 . -0.322 . -0.244 . -0.359 1.625 -1.906 86 . 36160 9F0 H16 H16 H16 H26 . H . . N 0 . . . 1 no no . . . . -23.748 . -3.721 . 2.380 . 1.596 3.691 2.130 87 . 36160 9F0 H15 H15 H15 H27 . H . . N 0 . . . 1 no no . . . . -23.855 . -3.900 . -0.081 . 1.033 1.299 2.127 88 . 36160 9F0 H13 H13 H13 H28 . H . . N 0 . . . 1 no no . . . . -26.646 . 0.551 . -5.098 . -3.682 -1.836 -1.901 89 . 36160 9F0 H11 H11 H11 H29 . H . . N 0 . . . 1 no no . . . . -23.082 . 1.712 . -3.009 . -4.050 -0.522 2.163 90 . 36160 9F0 H31 H31 H31 H30 . H . . N 0 . . . 1 no no . . . . -24.918 . 3.508 . -8.200 . -8.161 -1.792 2.130 91 . 36160 9F0 H29 H29 H29 H31 . H . . N 0 . . . 1 no no . . . . -24.244 . 5.827 . -4.717 . -7.815 -3.030 -1.817 92 . 36160 9F0 H91 H91 H91 H32 . H . . N 0 . . . 1 no no . . . . -22.084 . 5.476 . -8.018 . -9.700 -5.500 1.133 93 . 36160 9F0 H9V H9V H9V H33 . H . . N 0 . . . 1 no no . . . . -21.010 . 7.190 . -9.095 . -9.899 -5.711 -1.174 94 . 36160 9F0 H60 H60 H60 H34 . H . . N 0 . . . 1 no no . . . . -21.636 . 8.370 . -7.894 . -11.382 -6.451 -0.570 95 . 36160 9F0 H9W H9W H9W H35 . H . . N 0 . . . 1 no no . . . . -23.107 . 7.188 . -10.320 . -11.772 -5.008 -2.491 96 . 36160 9F0 H61 H61 H61 H36 . H . . N 0 . . . 1 no no . . . . -22.715 . 8.911 . -9.997 . -12.653 -4.493 -1.063 97 . 36160 9F0 H59 H59 H59 H37 . H . . N 0 . . . 1 no no . . . . -25.724 . 9.098 . -10.071 . -12.737 -1.801 -2.125 98 . 36160 9F0 H9U H9U H9U H38 . H . . N 0 . . . 1 no no . . . . -25.522 . 7.341 . -10.390 . -13.104 -2.996 -0.892 99 . 36160 9F0 H58 H58 H58 H39 . H . . N 0 . . . 1 no no . . . . -26.999 . 8.689 . -8.061 . -11.473 -0.481 -0.577 100 . 36160 9F0 H9T H9T H9T H40 . H . . N 0 . . . 1 no no . . . . -27.665 . 7.568 . -9.296 . -13.078 -0.813 0.073 101 . 36160 9F0 H48 H48 H48 H41 . H . . N 0 . . . 1 no no . . . . -26.853 . 6.768 . -6.837 . -12.124 -2.283 1.707 102 . 36160 9F0 H9 H9 H9 H42 . H . . N 0 . . . 1 no no . . . . -26.704 . -4.271 . -1.064 . -0.360 -2.657 0.326 103 . 36160 9F0 H6 H6 H6 H43 . H . . N 0 . . . 1 no no . . . . -23.746 . -5.312 . -4.902 . 4.351 -1.253 -0.144 104 . 36160 9F0 H26 H26 H26 H44 . H . . N 0 . . . 1 no no . . . . -24.802 . -8.926 . -7.215 . 7.428 -4.261 -0.167 105 . 36160 9F0 H43 H43 H43 H45 . H . . N 0 . . . 1 no no . . . . -22.919 . -11.630 . -5.784 . 7.938 -7.414 2.701 106 . 36160 9F0 H9S H9S H9S H46 . H . . N 0 . . . 1 no no . . . . -22.869 . -14.225 . -5.040 . 9.600 -6.001 1.896 107 . 36160 9F0 H57 H57 H57 H47 . H . . N 0 . . . 1 no no . . . . -22.683 . -13.692 . -6.746 . 10.495 -7.438 2.393 108 . 36160 9F0 H9R H9R H9R H48 . H . . N 0 . . . 1 no no . . . . -25.246 . -14.637 . -5.333 . 11.244 -6.564 0.248 109 . 36160 9F0 H56 H56 H56 H49 . H . . N 0 . . . 1 no no . . . . -24.426 . -15.382 . -6.747 . 10.653 -8.214 0.143 110 . 36160 9F0 H9Q H9Q H9Q H50 . H . . N 0 . . . 1 no no . . . . -27.431 . -14.045 . -6.361 . 10.082 -7.795 -2.664 111 . 36160 9F0 H55 H55 H55 H51 . H . . N 0 . . . 1 no no . . . . -27.106 . -14.753 . -7.979 . 10.110 -8.789 -1.216 112 . 36160 9F0 H54 H54 H54 H52 . H . . N 0 . . . 1 no no . . . . -27.116 . -12.489 . -9.018 . 7.703 -8.008 -2.853 113 . 36160 9F0 H9P H9P H9P H53 . H . . N 0 . . . 1 no no . . . . -28.642 . -12.710 . -8.097 . 8.450 -9.601 -2.726 114 . 36160 9F0 H44 H44 H44 H54 . H . . N 0 . . . 1 no no . . . . -27.160 . -10.539 . -7.772 . 7.543 -9.863 -0.524 115 . 36160 9F0 H41 H41 H41 H55 . H . . N 0 . . . 1 no no . . . . -22.372 . -0.347 . 8.060 . -0.062 11.207 0.554 116 . 36160 9F0 H42 H42 H42 H56 . H . . N 0 . . . 1 no no . . . . -26.845 . -2.699 . 8.567 . 4.048 11.564 1.657 117 . 36160 9F0 H9Z H9Z H9Z H57 . H . . N 0 . . . 1 no no . . . . -23.699 . -12.170 . -4.454 . 8.583 -8.789 2.001 118 . 36160 9F0 H90 H90 H90 H58 . H . . N 0 . . . 1 no no . . . . -27.936 . -11.189 . -6.491 . 6.294 -9.135 -1.364 119 . 36160 9F0 H45 H45 H45 H59 . H . . N 0 . . . 1 no no . . . . -25.034 . -13.463 . -8.061 . 9.616 -5.891 -1.329 120 . 36160 9F0 H46 H46 H46 H60 . H . . N 0 . . . 1 no no . . . . -24.277 . 8.882 . -8.170 . -10.687 -2.908 -2.566 121 . 36160 9F0 H47 H47 H47 H61 . H . . N 0 . . . 1 no no . . . . -22.052 . 6.457 . -6.713 . -11.301 -5.079 1.366 122 . 36160 9F0 H92 H92 H92 H62 . H . . N 0 . . . 1 no no . . . . -26.878 . 5.766 . -8.126 . -11.036 -1.014 1.658 123 . 36160 9F0 H49 H49 H49 H63 . H . . N 0 . . . 1 no no . . . . -24.306 . -2.254 . 11.070 . 2.836 10.667 -2.610 124 . 36160 9F0 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C59 N46 no N 1 . 36160 9F0 2 . SING C59 C58 no N 2 . 36160 9F0 3 . SING C61 N46 no N 3 . 36160 9F0 4 . SING C61 C60 no N 4 . 36160 9F0 5 . SING N46 PT1 no N 5 . 36160 9F0 6 . SING C58 N48 no N 6 . 36160 9F0 7 . SING C60 N47 no N 7 . 36160 9F0 8 . SING C54 C55 no N 8 . 36160 9F0 9 . SING C54 N44 no N 9 . 36160 9F0 10 . SING N48 PT1 no N 10 . 36160 9F0 11 . SING PT1 N47 no N 11 . 36160 9F0 12 . SING PT1 N30 no N 12 . 36160 9F0 13 . SING C55 N45 no N 13 . 36160 9F0 14 . SING N44 PT3 no N 14 . 36160 9F0 15 . SING N45 PT3 no N 15 . 36160 9F0 16 . SING N45 C56 no N 16 . 36160 9F0 17 . DOUB C31 N30 yes N 17 . 36160 9F0 18 . SING C31 C32 yes N 18 . 36160 9F0 19 . SING N30 C29 yes N 19 . 36160 9F0 20 . DOUB C32 C22 yes N 20 . 36160 9F0 21 . SING PT3 N43 no N 21 . 36160 9F0 22 . SING PT3 N25 no N 22 . 36160 9F0 23 . SING C56 C57 no N 23 . 36160 9F0 24 . DOUB C26 C27 yes N 24 . 36160 9F0 25 . SING C26 N25 yes N 25 . 36160 9F0 26 . SING C57 N43 no N 26 . 36160 9F0 27 . SING C27 C20 yes N 27 . 36160 9F0 28 . DOUB N25 C24 yes N 28 . 36160 9F0 29 . DOUB C29 C28 yes N 29 . 36160 9F0 30 . SING C22 C28 yes N 30 . 36160 9F0 31 . SING C22 C12 no N 31 . 36160 9F0 32 . DOUB C13 C12 yes N 32 . 36160 9F0 33 . SING C13 C14 yes N 33 . 36160 9F0 34 . SING C20 C7 no N 34 . 36160 9F0 35 . DOUB C20 C23 yes N 35 . 36160 9F0 36 . SING C12 C11 yes N 36 . 36160 9F0 37 . SING C24 C23 yes N 37 . 36160 9F0 38 . DOUB C6 C7 yes N 38 . 36160 9F0 39 . SING C6 C5 yes N 39 . 36160 9F0 40 . SING C7 C8 yes N 40 . 36160 9F0 41 . DOUB C14 C4 yes N 41 . 36160 9F0 42 . DOUB C5 C3 yes N 42 . 36160 9F0 43 . DOUB C11 C10 yes N 43 . 36160 9F0 44 . SING C4 C10 yes N 44 . 36160 9F0 45 . SING C4 N1 no N 45 . 36160 9F0 46 . DOUB C8 C9 yes N 46 . 36160 9F0 47 . SING C3 C9 yes N 47 . 36160 9F0 48 . SING C3 N1 no N 48 . 36160 9F0 49 . SING N1 C2 no N 49 . 36160 9F0 50 . DOUB C2 C19 yes N 50 . 36160 9F0 51 . SING C2 C15 yes N 51 . 36160 9F0 52 . SING C19 C18 yes N 52 . 36160 9F0 53 . DOUB C15 C16 yes N 53 . 36160 9F0 54 . DOUB C18 C17 yes N 54 . 36160 9F0 55 . SING C16 C17 yes N 55 . 36160 9F0 56 . SING C17 C21 no N 56 . 36160 9F0 57 . DOUB C21 C33 yes N 57 . 36160 9F0 58 . SING C21 C37 yes N 58 . 36160 9F0 59 . SING C33 C34 yes N 59 . 36160 9F0 60 . DOUB C37 C36 yes N 60 . 36160 9F0 61 . DOUB C34 N35 yes N 61 . 36160 9F0 62 . SING C36 N35 yes N 62 . 36160 9F0 63 . SING N35 PT2 no N 63 . 36160 9F0 64 . SING N41 PT2 no N 64 . 36160 9F0 65 . SING N41 C50 no N 65 . 36160 9F0 66 . SING PT2 N42 no N 66 . 36160 9F0 67 . SING PT2 N49 no N 67 . 36160 9F0 68 . SING N42 C53 no N 68 . 36160 9F0 69 . SING C50 C51 no N 69 . 36160 9F0 70 . SING C53 C52 no N 70 . 36160 9F0 71 . SING N49 C51 no N 71 . 36160 9F0 72 . SING N49 C52 no N 72 . 36160 9F0 73 . SING C5 H5 no N 73 . 36160 9F0 74 . SING C8 H8 no N 74 . 36160 9F0 75 . SING C10 H10 no N 75 . 36160 9F0 76 . SING C14 H14 no N 76 . 36160 9F0 77 . SING C23 H23 no N 77 . 36160 9F0 78 . SING C24 H24 no N 78 . 36160 9F0 79 . SING C27 H27 no N 79 . 36160 9F0 80 . SING C28 H28 no N 80 . 36160 9F0 81 . SING C32 H32 no N 81 . 36160 9F0 82 . SING C34 H34 no N 82 . 36160 9F0 83 . SING N41 H9X no N 83 . 36160 9F0 84 . SING C50 H50 no N 84 . 36160 9F0 85 . SING C50 H9L no N 85 . 36160 9F0 86 . SING C51 H51 no N 86 . 36160 9F0 87 . SING C51 H9M no N 87 . 36160 9F0 88 . SING C52 H9N no N 88 . 36160 9F0 89 . SING C52 H52 no N 89 . 36160 9F0 90 . SING C53 H9O no N 90 . 36160 9F0 91 . SING C53 H53 no N 91 . 36160 9F0 92 . SING N42 H9Y no N 92 . 36160 9F0 93 . SING C36 H36 no N 93 . 36160 9F0 94 . SING C37 H37 no N 94 . 36160 9F0 95 . SING C33 H33 no N 95 . 36160 9F0 96 . SING C18 H18 no N 96 . 36160 9F0 97 . SING C19 H19 no N 97 . 36160 9F0 98 . SING C16 H16 no N 98 . 36160 9F0 99 . SING C15 H15 no N 99 . 36160 9F0 100 . SING C13 H13 no N 100 . 36160 9F0 101 . SING C11 H11 no N 101 . 36160 9F0 102 . SING C31 H31 no N 102 . 36160 9F0 103 . SING C29 H29 no N 103 . 36160 9F0 104 . SING N47 H91 no N 104 . 36160 9F0 105 . SING C60 H9V no N 105 . 36160 9F0 106 . SING C60 H60 no N 106 . 36160 9F0 107 . SING C61 H9W no N 107 . 36160 9F0 108 . SING C61 H61 no N 108 . 36160 9F0 109 . SING C59 H59 no N 109 . 36160 9F0 110 . SING C59 H9U no N 110 . 36160 9F0 111 . SING C58 H58 no N 111 . 36160 9F0 112 . SING C58 H9T no N 112 . 36160 9F0 113 . SING N48 H48 no N 113 . 36160 9F0 114 . SING C9 H9 no N 114 . 36160 9F0 115 . SING C6 H6 no N 115 . 36160 9F0 116 . SING C26 H26 no N 116 . 36160 9F0 117 . SING N43 H43 no N 117 . 36160 9F0 118 . SING C57 H9S no N 118 . 36160 9F0 119 . SING C57 H57 no N 119 . 36160 9F0 120 . SING C56 H9R no N 120 . 36160 9F0 121 . SING C56 H56 no N 121 . 36160 9F0 122 . SING C55 H9Q no N 122 . 36160 9F0 123 . SING C55 H55 no N 123 . 36160 9F0 124 . SING C54 H54 no N 124 . 36160 9F0 125 . SING C54 H9P no N 125 . 36160 9F0 126 . SING N44 H44 no N 126 . 36160 9F0 127 . SING N41 H41 no N 127 . 36160 9F0 128 . SING N42 H42 no N 128 . 36160 9F0 129 . SING N43 H9Z no N 129 . 36160 9F0 130 . SING N44 H90 no N 130 . 36160 9F0 131 . SING N45 H45 no N 131 . 36160 9F0 132 . SING N46 H46 no N 132 . 36160 9F0 133 . SING N47 H47 no N 133 . 36160 9F0 134 . SING N48 H92 no N 134 . 36160 9F0 135 . SING N49 H49 no N 135 . 36160 9F0 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36160 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM 15N Thymine G-quadruplex DNA (26-MER), 3 mM Pt-tripod, 25 mM potassium phosphate, 70 mM potassium chloride, 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 'G-quadruplex DNA (26-MER)' [U-15N]-Thy 1 $assembly 1 $entity_1 . protein 1 . . mM . . . . 36160 1 2 Pt-tripod 'natural abundance' 1 $assembly 2 $entity_9F0 . . 3 . . mM . . . . 36160 1 3 'potassium chloride' 'natural abundance' . . . . . salt 70 . . mM . . . . 36160 1 4 'potassium phosphate' 'natural abundance' . . . . . buffer 25 . . mM . . . . 36160 1 5 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36160 1 6 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36160 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 36160 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM G-quadruplex DNA (26-MER), 3 mM Pt-tripod, 25 mM potassium phosphate, 70 mM potassium chloride, 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 'G-quadruplex DNA (26-MER)' 'natural abundance' 1 $assembly 1 $entity_1 . protein 1 . . mM . . . . 36160 2 2 Pt-tripod 'natural abundance' 1 $assembly 2 $entity_9F0 . . 3 . . mM . . . . 36160 2 3 'potassium chloride' 'natural abundance' . . . . . salt 70 . . mM . . . . 36160 2 4 'potassium phosphate' 'natural abundance' . . . . . buffer 25 . . mM . . . . 36160 2 5 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36160 2 6 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36160 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 36160 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 95 . mM 36160 1 pH 7.0 . pH 36160 1 pressure 1 . atm 36160 1 temperature 298 . K 36160 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 36160 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 95 . mM 36160 2 pH 7.0 . pH 36160 2 pressure 1 . atm 36160 2 temperature 288 . K 36160 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 36160 _Sample_condition_list.ID 3 _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' 95 . mM 36160 3 pH 7.0 . pH 36160 3 pressure 1 . atm 36160 3 temperature 278 . K 36160 3 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36160 _Software.ID 1 _Software.Type . _Software.Name DISCOVER _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 36160 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 36160 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36160 _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 . . 36160 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 36160 2 'peak picking' 36160 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36160 _Software.ID 3 _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' . . 36160 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 36160 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 36160 _Software.ID 4 _Software.Type . _Software.Name X-PLOR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Brunger . . 36160 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 36160 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 36160 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 36160 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 36160 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AvanceIII . 600 . . . 36160 1 2 NMR_spectrometer_2 Bruker AvanceIII . 700 . . . 36160 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 36160 _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 . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 36160 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 36160 1 3 '2D 1H-1H COSY' no . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 36160 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 anisotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36160 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 anisotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36160 1 6 '2D 1H-1H COSY' no . . . . . . . . . . 2 $sample_2 anisotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36160 1 7 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36160 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 36160 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 36160 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 36160 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $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' 2 $sample_2 anisotropic 36160 1 2 '2D 1H-1H TOCSY' 2 $sample_2 anisotropic 36160 1 3 '2D 1H-1H COSY' 2 $sample_2 anisotropic 36160 1 4 '2D 1H-1H NOESY' 2 $sample_2 anisotropic 36160 1 5 '2D 1H-1H TOCSY' 2 $sample_2 anisotropic 36160 1 6 '2D 1H-1H COSY' 2 $sample_2 anisotropic 36160 1 7 '2D 1H-15N HSQC' 1 $sample_1 isotropic 36160 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 DA H1' H 1 5.769 0.001 . . . . . . A 1 DA H1' . 36160 1 2 . 1 1 1 1 DA H2 H 1 7.731 0.000 . . . . . . A 1 DA H2 . 36160 1 3 . 1 1 1 1 DA H2' H 1 2.025 0.000 . . . . . . A 1 DA H2' . 36160 1 4 . 1 1 1 1 DA H2'' H 1 2.204 0.000 . . . . . . A 1 DA H2'' . 36160 1 5 . 1 1 1 1 DA H3' H 1 4.572 0.001 . . . . . . A 1 DA H3' . 36160 1 6 . 1 1 1 1 DA H4' H 1 3.967 0.000 . . . . . . A 1 DA H4' . 36160 1 7 . 1 1 1 1 DA H5' H 1 3.870 0.002 . . . . . . A 1 DA H5' . 36160 1 8 . 1 1 1 1 DA H5'' H 1 3.459 0.000 . . . . . . A 1 DA H5'' . 36160 1 9 . 1 1 1 1 DA H8 H 1 7.657 0.000 . . . . . . A 1 DA H8 . 36160 1 10 . 1 1 2 2 DA H1' H 1 5.637 0.001 . . . . . . A 2 DA H1' . 36160 1 11 . 1 1 2 2 DA H2 H 1 7.532 0.001 . . . . . . A 2 DA H2 . 36160 1 12 . 1 1 2 2 DA H2' H 1 2.205 0.001 . . . . . . A 2 DA H2' . 36160 1 13 . 1 1 2 2 DA H2'' H 1 2.205 0.001 . . . . . . A 2 DA H2'' . 36160 1 14 . 1 1 2 2 DA H3' H 1 4.700 0.000 . . . . . . A 2 DA H3' . 36160 1 15 . 1 1 2 2 DA H4' H 1 4.095 0.000 . . . . . . A 2 DA H4' . 36160 1 16 . 1 1 2 2 DA H5' H 1 3.778 0.000 . . . . . . A 2 DA H5' . 36160 1 17 . 1 1 2 2 DA H5'' H 1 4.060 0.000 . . . . . . A 2 DA H5'' . 36160 1 18 . 1 1 2 2 DA H8 H 1 7.662 0.001 . . . . . . A 2 DA H8 . 36160 1 19 . 1 1 3 3 DA H1' H 1 5.624 0.001 . . . . . . A 3 DA H1' . 36160 1 20 . 1 1 3 3 DA H2 H 1 7.461 0.000 . . . . . . A 3 DA H2 . 36160 1 21 . 1 1 3 3 DA H2' H 1 2.271 0.000 . . . . . . A 3 DA H2' . 36160 1 22 . 1 1 3 3 DA H2'' H 1 2.144 0.001 . . . . . . A 3 DA H2'' . 36160 1 23 . 1 1 3 3 DA H3' H 1 4.890 0.000 . . . . . . A 3 DA H3' . 36160 1 24 . 1 1 3 3 DA H4' H 1 4.221 0.000 . . . . . . A 3 DA H4' . 36160 1 25 . 1 1 3 3 DA H5' H 1 4.066 0.000 . . . . . . A 3 DA H5' . 36160 1 26 . 1 1 3 3 DA H5'' H 1 4.066 0.000 . . . . . . A 3 DA H5'' . 36160 1 27 . 1 1 3 3 DA H8 H 1 7.523 0.000 . . . . . . A 3 DA H8 . 36160 1 28 . 1 1 4 4 DG H1 H 1 11.435 0.000 . . . . . . A 4 DG H1 . 36160 1 29 . 1 1 4 4 DG H1' H 1 4.887 0.000 . . . . . . A 4 DG H1' . 36160 1 30 . 1 1 4 4 DG H2' H 1 3.109 0.000 . . . . . . A 4 DG H2' . 36160 1 31 . 1 1 4 4 DG H2'' H 1 2.556 0.000 . . . . . . A 4 DG H2'' . 36160 1 32 . 1 1 4 4 DG H3' H 1 4.569 0.000 . . . . . . A 4 DG H3' . 36160 1 33 . 1 1 4 4 DG H4' H 1 3.851 0.000 . . . . . . A 4 DG H4' . 36160 1 34 . 1 1 4 4 DG H5' H 1 3.641 0.000 . . . . . . A 4 DG H5' . 36160 1 35 . 1 1 4 4 DG H5'' H 1 3.413 0.000 . . . . . . A 4 DG H5'' . 36160 1 36 . 1 1 4 4 DG H8 H 1 6.794 0.001 . . . . . . A 4 DG H8 . 36160 1 37 . 1 1 5 5 DG H1 H 1 11.397 0.000 . . . . . . A 5 DG H1 . 36160 1 38 . 1 1 5 5 DG H1' H 1 5.441 0.003 . . . . . . A 5 DG H1' . 36160 1 39 . 1 1 5 5 DG H2' H 1 2.321 0.001 . . . . . . A 5 DG H2' . 36160 1 40 . 1 1 5 5 DG H2'' H 1 2.471 0.002 . . . . . . A 5 DG H2'' . 36160 1 41 . 1 1 5 5 DG H3' H 1 4.797 0.000 . . . . . . A 5 DG H3' . 36160 1 42 . 1 1 5 5 DG H4' H 1 4.075 0.000 . . . . . . A 5 DG H4' . 36160 1 43 . 1 1 5 5 DG H5' H 1 3.517 0.000 . . . . . . A 5 DG H5' . 36160 1 44 . 1 1 5 5 DG H5'' H 1 3.978 0.006 . . . . . . A 5 DG H5'' . 36160 1 45 . 1 1 5 5 DG H8 H 1 7.584 0.001 . . . . . . A 5 DG H8 . 36160 1 46 . 1 1 5 5 DG H21 H 1 6.48 0.001 . . . . . . A 5 DG H21 . 36160 1 47 . 1 1 5 5 DG H22 H 1 9.58 0.001 . . . . . . A 5 DG H22 . 36160 1 48 . 1 1 6 6 DG H1 H 1 10.923 0.001 . . . . . . A 6 DG H1 . 36160 1 49 . 1 1 6 6 DG H1' H 1 6.241 0.001 . . . . . . A 6 DG H1' . 36160 1 50 . 1 1 6 6 DG H2' H 1 3.203 0.001 . . . . . . A 6 DG H2' . 36160 1 51 . 1 1 6 6 DG H2'' H 1 2.795 0.003 . . . . . . A 6 DG H2'' . 36160 1 52 . 1 1 6 6 DG H3' H 1 5.214 0.003 . . . . . . A 6 DG H3' . 36160 1 53 . 1 1 6 6 DG H4' H 1 4.589 0.000 . . . . . . A 6 DG H4' . 36160 1 54 . 1 1 6 6 DG H5' H 1 4.224 0.000 . . . . . . A 6 DG H5' . 36160 1 55 . 1 1 6 6 DG H5'' H 1 3.828 0.000 . . . . . . A 6 DG H5'' . 36160 1 56 . 1 1 6 6 DG H8 H 1 7.582 0.001 . . . . . . A 6 DG H8 . 36160 1 57 . 1 1 7 7 DT H1' H 1 6.369 0.001 . . . . . . A 7 DT H1' . 36160 1 58 . 1 1 7 7 DT H2' H 1 2.295 0.000 . . . . . . A 7 DT H2' . 36160 1 59 . 1 1 7 7 DT H2'' H 1 2.536 0.000 . . . . . . A 7 DT H2'' . 36160 1 60 . 1 1 7 7 DT H3' H 1 4.709 0.000 . . . . . . A 7 DT H3' . 36160 1 61 . 1 1 7 7 DT H4' H 1 4.448 0.000 . . . . . . A 7 DT H4' . 36160 1 62 . 1 1 7 7 DT H5' H 1 4.216 0.000 . . . . . . A 7 DT H5' . 36160 1 63 . 1 1 7 7 DT H5'' H 1 4.040 0.001 . . . . . . A 7 DT H5'' . 36160 1 64 . 1 1 7 7 DT H6 H 1 7.767 0.001 . . . . . . A 7 DT H6 . 36160 1 65 . 1 1 7 7 DT H71 H 1 1.911 0.000 . . . . . . A 7 DT H71 . 36160 1 66 . 1 1 7 7 DT H72 H 1 1.911 0.000 . . . . . . A 7 DT H72 . 36160 1 67 . 1 1 7 7 DT H73 H 1 1.911 0.000 . . . . . . A 7 DT H73 . 36160 1 68 . 1 1 8 8 DT H1' H 1 6.557 0.001 . . . . . . A 8 DT H1' . 36160 1 69 . 1 1 8 8 DT H2' H 1 2.538 0.000 . . . . . . A 8 DT H2' . 36160 1 70 . 1 1 8 8 DT H2'' H 1 2.538 0.000 . . . . . . A 8 DT H2'' . 36160 1 71 . 1 1 8 8 DT H3' H 1 5.031 0.001 . . . . . . A 8 DT H3' . 36160 1 72 . 1 1 8 8 DT H4' H 1 4.588 0.000 . . . . . . A 8 DT H4' . 36160 1 73 . 1 1 8 8 DT H5' H 1 4.200 0.001 . . . . . . A 8 DT H5' . 36160 1 74 . 1 1 8 8 DT H5'' H 1 4.099 0.000 . . . . . . A 8 DT H5'' . 36160 1 75 . 1 1 8 8 DT H6 H 1 7.940 0.000 . . . . . . A 8 DT H6 . 36160 1 76 . 1 1 8 8 DT H71 H 1 2.038 0.000 . . . . . . A 8 DT H71 . 36160 1 77 . 1 1 8 8 DT H72 H 1 2.038 0.000 . . . . . . A 8 DT H72 . 36160 1 78 . 1 1 8 8 DT H73 H 1 2.038 0.000 . . . . . . A 8 DT H73 . 36160 1 79 . 1 1 9 9 DA H1' H 1 6.245 0.001 . . . . . . A 9 DA H1' . 36160 1 80 . 1 1 9 9 DA H2 H 1 7.921 0.000 . . . . . . A 9 DA H2 . 36160 1 81 . 1 1 9 9 DA H2' H 1 2.267 0.000 . . . . . . A 9 DA H2' . 36160 1 82 . 1 1 9 9 DA H2'' H 1 2.267 0.000 . . . . . . A 9 DA H2'' . 36160 1 83 . 1 1 9 9 DA H3' H 1 4.781 0.001 . . . . . . A 9 DA H3' . 36160 1 84 . 1 1 9 9 DA H4' H 1 4.470 0.000 . . . . . . A 9 DA H4' . 36160 1 85 . 1 1 9 9 DA H5' H 1 4.098 0.000 . . . . . . A 9 DA H5' . 36160 1 86 . 1 1 9 9 DA H5'' H 1 4.098 0.000 . . . . . . A 9 DA H5'' . 36160 1 87 . 1 1 9 9 DA H8 H 1 8.155 0.001 . . . . . . A 9 DA H8 . 36160 1 88 . 1 1 10 10 DG H1 H 1 11.778 0.000 . . . . . . A 10 DG H1 . 36160 1 89 . 1 1 10 10 DG H1' H 1 5.697 0.002 . . . . . . A 10 DG H1' . 36160 1 90 . 1 1 10 10 DG H2' H 1 2.669 0.000 . . . . . . A 10 DG H2' . 36160 1 91 . 1 1 10 10 DG H2'' H 1 3.166 0.001 . . . . . . A 10 DG H2'' . 36160 1 92 . 1 1 10 10 DG H3' H 1 4.721 0.003 . . . . . . A 10 DG H3' . 36160 1 93 . 1 1 10 10 DG H4' H 1 4.245 0.000 . . . . . . A 10 DG H4' . 36160 1 94 . 1 1 10 10 DG H5' H 1 3.962 0.000 . . . . . . A 10 DG H5' . 36160 1 95 . 1 1 10 10 DG H5'' H 1 4.129 0.000 . . . . . . A 10 DG H5'' . 36160 1 96 . 1 1 10 10 DG H8 H 1 7.389 0.002 . . . . . . A 10 DG H8 . 36160 1 97 . 1 1 10 10 DG H21 H 1 6.60 0.002 . . . . . . A 10 DG H21 . 36160 1 98 . 1 1 10 10 DG H22 H 1 9.389 0.002 . . . . . . A 10 DG H22 . 36160 1 99 . 1 1 11 11 DG H1 H 1 12.142 0.001 . . . . . . A 11 DG H1 . 36160 1 100 . 1 1 11 11 DG H1' H 1 5.419 0.001 . . . . . . A 11 DG H1' . 36160 1 101 . 1 1 11 11 DG H2' H 1 2.366 0.000 . . . . . . A 11 DG H2' . 36160 1 102 . 1 1 11 11 DG H2'' H 1 2.366 0.000 . . . . . . A 11 DG H2'' . 36160 1 103 . 1 1 11 11 DG H3' H 1 4.904 0.001 . . . . . . A 11 DG H3' . 36160 1 104 . 1 1 11 11 DG H4' H 1 4.247 0.000 . . . . . . A 11 DG H4' . 36160 1 105 . 1 1 11 11 DG H5' H 1 4.133 0.001 . . . . . . A 11 DG H5' . 36160 1 106 . 1 1 11 11 DG H5'' H 1 4.133 0.001 . . . . . . A 11 DG H5'' . 36160 1 107 . 1 1 11 11 DG H8 H 1 7.746 0.001 . . . . . . A 11 DG H8 . 36160 1 108 . 1 1 11 11 DG H21 H 1 5.952 0.001 . . . . . . A 11 DG H21 . 36160 1 109 . 1 1 11 11 DG H22 H 1 9.974 0.001 . . . . . . A 11 DG H22 . 36160 1 110 . 1 1 12 12 DG H1 H 1 11.219 0.001 . . . . . . A 12 DG H1 . 36160 1 111 . 1 1 12 12 DG H1' H 1 6.109 0.000 . . . . . . A 12 DG H1' . 36160 1 112 . 1 1 12 12 DG H2' H 1 1.788 0.003 . . . . . . A 12 DG H2' . 36160 1 113 . 1 1 12 12 DG H2'' H 1 2.329 0.000 . . . . . . A 12 DG H2'' . 36160 1 114 . 1 1 12 12 DG H3' H 1 4.913 0.000 . . . . . . A 12 DG H3' . 36160 1 115 . 1 1 12 12 DG H4' H 1 4.222 0.000 . . . . . . A 12 DG H4' . 36160 1 116 . 1 1 12 12 DG H5' H 1 4.138 0.001 . . . . . . A 12 DG H5' . 36160 1 117 . 1 1 12 12 DG H5'' H 1 3.753 0.000 . . . . . . A 12 DG H5'' . 36160 1 118 . 1 1 12 12 DG H8 H 1 7.828 0.002 . . . . . . A 12 DG H8 . 36160 1 119 . 1 1 12 12 DG H21 H 1 6.708 0.002 . . . . . . A 12 DG H21 . 36160 1 120 . 1 1 12 12 DG H22 H 1 9.838 0.002 . . . . . . A 12 DG H22 . 36160 1 121 . 1 1 13 13 DT H1' H 1 5.281 0.000 . . . . . . A 13 DT H1' . 36160 1 122 . 1 1 13 13 DT H2' H 1 2.248 0.001 . . . . . . A 13 DT H2' . 36160 1 123 . 1 1 13 13 DT H2'' H 1 2.307 0.001 . . . . . . A 13 DT H2'' . 36160 1 124 . 1 1 13 13 DT H3 H 1 12.597 0.000 . . . . . . A 13 DT H3 . 36160 1 125 . 1 1 13 13 DT H3' H 1 4.329 0.001 . . . . . . A 13 DT H3' . 36160 1 126 . 1 1 13 13 DT H4' H 1 3.999 0.001 . . . . . . A 13 DT H4' . 36160 1 127 . 1 1 13 13 DT H5' H 1 3.079 0.000 . . . . . . A 13 DT H5' . 36160 1 128 . 1 1 13 13 DT H5'' H 1 3.766 0.000 . . . . . . A 13 DT H5'' . 36160 1 129 . 1 1 13 13 DT H6 H 1 7.076 0.001 . . . . . . A 13 DT H6 . 36160 1 130 . 1 1 13 13 DT H71 H 1 1.899 0.001 . . . . . . A 13 DT H71 . 36160 1 131 . 1 1 13 13 DT H72 H 1 1.899 0.001 . . . . . . A 13 DT H72 . 36160 1 132 . 1 1 13 13 DT H73 H 1 1.899 0.001 . . . . . . A 13 DT H73 . 36160 1 133 . 1 1 14 14 DT H1' H 1 6.263 0.001 . . . . . . A 14 DT H1' . 36160 1 134 . 1 1 14 14 DT H2' H 1 1.656 0.002 . . . . . . A 14 DT H2' . 36160 1 135 . 1 1 14 14 DT H2'' H 1 2.459 0.002 . . . . . . A 14 DT H2'' . 36160 1 136 . 1 1 14 14 DT H3 H 1 13.345 0.000 . . . . . . A 14 DT H3 . 36160 1 137 . 1 1 14 14 DT H3' H 1 5.043 0.001 . . . . . . A 14 DT H3' . 36160 1 138 . 1 1 14 14 DT H4' H 1 4.443 0.000 . . . . . . A 14 DT H4' . 36160 1 139 . 1 1 14 14 DT H5' H 1 3.656 0.001 . . . . . . A 14 DT H5' . 36160 1 140 . 1 1 14 14 DT H5'' H 1 3.967 0.001 . . . . . . A 14 DT H5'' . 36160 1 141 . 1 1 14 14 DT H6 H 1 7.105 0.001 . . . . . . A 14 DT H6 . 36160 1 142 . 1 1 14 14 DT H71 H 1 0.700 0.002 . . . . . . A 14 DT H71 . 36160 1 143 . 1 1 14 14 DT H72 H 1 0.700 0.002 . . . . . . A 14 DT H72 . 36160 1 144 . 1 1 14 14 DT H73 H 1 0.700 0.002 . . . . . . A 14 DT H73 . 36160 1 145 . 1 1 15 15 DA H1' H 1 6.257 0.005 . . . . . . A 15 DA H1' . 36160 1 146 . 1 1 15 15 DA H2 H 1 7.262 0.001 . . . . . . A 15 DA H2 . 36160 1 147 . 1 1 15 15 DA H2' H 1 1.424 0.000 . . . . . . A 15 DA H2' . 36160 1 148 . 1 1 15 15 DA H2'' H 1 2.241 0.000 . . . . . . A 15 DA H2'' . 36160 1 149 . 1 1 15 15 DA H3' H 1 5.106 0.001 . . . . . . A 15 DA H3' . 36160 1 150 . 1 1 15 15 DA H4' H 1 4.409 0.003 . . . . . . A 15 DA H4' . 36160 1 151 . 1 1 15 15 DA H5' H 1 3.082 0.003 . . . . . . A 15 DA H5' . 36160 1 152 . 1 1 15 15 DA H5'' H 1 3.755 0.002 . . . . . . A 15 DA H5'' . 36160 1 153 . 1 1 15 15 DA H8 H 1 7.550 0.002 . . . . . . A 15 DA H8 . 36160 1 154 . 1 1 16 16 DG H1 H 1 10.952 0.001 . . . . . . A 16 DG H1 . 36160 1 155 . 1 1 16 16 DG H1' H 1 5.712 0.004 . . . . . . A 16 DG H1' . 36160 1 156 . 1 1 16 16 DG H2' H 1 2.256 0.000 . . . . . . A 16 DG H2' . 36160 1 157 . 1 1 16 16 DG H2'' H 1 2.004 0.000 . . . . . . A 16 DG H2'' . 36160 1 158 . 1 1 16 16 DG H3' H 1 4.853 0.001 . . . . . . A 16 DG H3' . 36160 1 159 . 1 1 16 16 DG H4' H 1 4.402 0.002 . . . . . . A 16 DG H4' . 36160 1 160 . 1 1 16 16 DG H5' H 1 4.003 0.000 . . . . . . A 16 DG H5' . 36160 1 161 . 1 1 16 16 DG H5'' H 1 4.067 0.000 . . . . . . A 16 DG H5'' . 36160 1 162 . 1 1 16 16 DG H8 H 1 6.827 0.003 . . . . . . A 16 DG H8 . 36160 1 163 . 1 1 17 17 DG H1 H 1 10.745 0.001 . . . . . . A 17 DG H1 . 36160 1 164 . 1 1 17 17 DG H1' H 1 5.638 0.001 . . . . . . A 17 DG H1' . 36160 1 165 . 1 1 17 17 DG H2' H 1 2.293 0.001 . . . . . . A 17 DG H2' . 36160 1 166 . 1 1 17 17 DG H2'' H 1 2.216 0.000 . . . . . . A 17 DG H2'' . 36160 1 167 . 1 1 17 17 DG H3' H 1 4.826 0.002 . . . . . . A 17 DG H3' . 36160 1 168 . 1 1 17 17 DG H4' H 1 4.127 0.000 . . . . . . A 17 DG H4' . 36160 1 169 . 1 1 17 17 DG H5' H 1 4.066 0.000 . . . . . . A 17 DG H5' . 36160 1 170 . 1 1 17 17 DG H5'' H 1 4.066 0.000 . . . . . . A 17 DG H5'' . 36160 1 171 . 1 1 17 17 DG H8 H 1 7.259 0.001 . . . . . . A 17 DG H8 . 36160 1 172 . 1 1 17 17 DG H21 H 1 6.152 0.001 . . . . . . A 17 DG H21 . 36160 1 173 . 1 1 17 17 DG H22 H 1 9.153 0.001 . . . . . . A 17 DG H22 . 36160 1 174 . 1 1 18 18 DG H1 H 1 11.606 0.000 . . . . . . A 18 DG H1 . 36160 1 175 . 1 1 18 18 DG H1' H 1 5.988 0.002 . . . . . . A 18 DG H1' . 36160 1 176 . 1 1 18 18 DG H2' H 1 2.644 0.003 . . . . . . A 18 DG H2' . 36160 1 177 . 1 1 18 18 DG H2'' H 1 2.644 0.003 . . . . . . A 18 DG H2'' . 36160 1 178 . 1 1 18 18 DG H3' H 1 5.079 0.001 . . . . . . A 18 DG H3' . 36160 1 179 . 1 1 18 18 DG H4' H 1 4.390 0.001 . . . . . . A 18 DG H4' . 36160 1 180 . 1 1 18 18 DG H5' H 1 4.067 0.003 . . . . . . A 18 DG H5' . 36160 1 181 . 1 1 18 18 DG H5'' H 1 4.117 0.000 . . . . . . A 18 DG H5'' . 36160 1 182 . 1 1 18 18 DG H8 H 1 7.659 0.001 . . . . . . A 18 DG H8 . 36160 1 183 . 1 1 18 18 DG H21 H 1 6.881 0.001 . . . . . . A 18 DG H21 . 36160 1 184 . 1 1 18 18 DG H22 H 1 9.653 0.001 . . . . . . A 18 DG H22 . 36160 1 185 . 1 1 19 19 DT H1' H 1 6.284 0.001 . . . . . . A 19 DT H1' . 36160 1 186 . 1 1 19 19 DT H2' H 1 2.331 0.000 . . . . . . A 19 DT H2' . 36160 1 187 . 1 1 19 19 DT H2'' H 1 2.463 0.000 . . . . . . A 19 DT H2'' . 36160 1 188 . 1 1 19 19 DT H3' H 1 4.867 0.000 . . . . . . A 19 DT H3' . 36160 1 189 . 1 1 19 19 DT H4' H 1 4.353 0.001 . . . . . . A 19 DT H4' . 36160 1 190 . 1 1 19 19 DT H5' H 1 4.149 0.001 . . . . . . A 19 DT H5' . 36160 1 191 . 1 1 19 19 DT H5'' H 1 4.210 0.000 . . . . . . A 19 DT H5'' . 36160 1 192 . 1 1 19 19 DT H6 H 1 7.757 0.001 . . . . . . A 19 DT H6 . 36160 1 193 . 1 1 19 19 DT H71 H 1 1.864 0.000 . . . . . . A 19 DT H71 . 36160 1 194 . 1 1 19 19 DT H72 H 1 1.864 0.000 . . . . . . A 19 DT H72 . 36160 1 195 . 1 1 19 19 DT H73 H 1 1.864 0.000 . . . . . . A 19 DT H73 . 36160 1 196 . 1 1 20 20 DT H1' H 1 5.796 0.000 . . . . . . A 20 DT H1' . 36160 1 197 . 1 1 20 20 DT H2' H 1 0.917 0.001 . . . . . . A 20 DT H2' . 36160 1 198 . 1 1 20 20 DT H2'' H 1 1.541 0.000 . . . . . . A 20 DT H2'' . 36160 1 199 . 1 1 20 20 DT H3' H 1 4.602 0.000 . . . . . . A 20 DT H3' . 36160 1 200 . 1 1 20 20 DT H4' H 1 4.067 0.000 . . . . . . A 20 DT H4' . 36160 1 201 . 1 1 20 20 DT H5' H 1 3.882 0.000 . . . . . . A 20 DT H5' . 36160 1 202 . 1 1 20 20 DT H5'' H 1 3.882 0.000 . . . . . . A 20 DT H5'' . 36160 1 203 . 1 1 20 20 DT H6 H 1 6.870 0.000 . . . . . . A 20 DT H6 . 36160 1 204 . 1 1 20 20 DT H71 H 1 1.074 0.000 . . . . . . A 20 DT H71 . 36160 1 205 . 1 1 20 20 DT H72 H 1 1.074 0.000 . . . . . . A 20 DT H72 . 36160 1 206 . 1 1 20 20 DT H73 H 1 1.074 0.000 . . . . . . A 20 DT H73 . 36160 1 207 . 1 1 21 21 DA H1' H 1 6.043 0.003 . . . . . . A 21 DA H1' . 36160 1 208 . 1 1 21 21 DA H2 H 1 7.411 0.000 . . . . . . A 21 DA H2 . 36160 1 209 . 1 1 21 21 DA H2' H 1 2.869 0.003 . . . . . . A 21 DA H2' . 36160 1 210 . 1 1 21 21 DA H2'' H 1 2.689 0.001 . . . . . . A 21 DA H2'' . 36160 1 211 . 1 1 21 21 DA H3' H 1 4.957 0.002 . . . . . . A 21 DA H3' . 36160 1 212 . 1 1 21 21 DA H4' H 1 4.366 0.000 . . . . . . A 21 DA H4' . 36160 1 213 . 1 1 21 21 DA H5' H 1 3.979 0.000 . . . . . . A 21 DA H5' . 36160 1 214 . 1 1 21 21 DA H5'' H 1 4.135 0.000 . . . . . . A 21 DA H5'' . 36160 1 215 . 1 1 21 21 DA H8 H 1 7.973 0.001 . . . . . . A 21 DA H8 . 36160 1 216 . 1 1 22 22 DG H1 H 1 10.894 0.000 . . . . . . A 22 DG H1 . 36160 1 217 . 1 1 22 22 DG H1' H 1 5.807 0.005 . . . . . . A 22 DG H1' . 36160 1 218 . 1 1 22 22 DG H2' H 1 2.759 0.000 . . . . . . A 22 DG H2' . 36160 1 219 . 1 1 22 22 DG H2'' H 1 3.350 0.005 . . . . . . A 22 DG H2'' . 36160 1 220 . 1 1 22 22 DG H3' H 1 4.874 0.003 . . . . . . A 22 DG H3' . 36160 1 221 . 1 1 22 22 DG H4' H 1 4.563 0.001 . . . . . . A 22 DG H4' . 36160 1 222 . 1 1 22 22 DG H5' H 1 4.067 0.000 . . . . . . A 22 DG H5' . 36160 1 223 . 1 1 22 22 DG H5'' H 1 4.129 0.000 . . . . . . A 22 DG H5'' . 36160 1 224 . 1 1 22 22 DG H8 H 1 6.791 0.001 . . . . . . A 22 DG H8 . 36160 1 225 . 1 1 23 23 DG H1 H 1 11.462 0.001 . . . . . . A 23 DG H1 . 36160 1 226 . 1 1 23 23 DG H1' H 1 5.561 0.004 . . . . . . A 23 DG H1' . 36160 1 227 . 1 1 23 23 DG H2' H 1 2.395 0.001 . . . . . . A 23 DG H2' . 36160 1 228 . 1 1 23 23 DG H2'' H 1 2.512 0.002 . . . . . . A 23 DG H2'' . 36160 1 229 . 1 1 23 23 DG H3' H 1 4.921 0.000 . . . . . . A 23 DG H3' . 36160 1 230 . 1 1 23 23 DG H4' H 1 4.292 0.001 . . . . . . A 23 DG H4' . 36160 1 231 . 1 1 23 23 DG H5' H 1 4.062 0.001 . . . . . . A 23 DG H5' . 36160 1 232 . 1 1 23 23 DG H5'' H 1 4.175 0.007 . . . . . . A 23 DG H5'' . 36160 1 233 . 1 1 23 23 DG H8 H 1 7.871 0.003 . . . . . . A 23 DG H8 . 36160 1 234 . 1 1 23 23 DG H21 H 1 5.752 0.003 . . . . . . A 23 DG H21 . 36160 1 235 . 1 1 23 23 DG H22 H 1 9.439 0.003 . . . . . . A 23 DG H22 . 36160 1 236 . 1 1 24 24 DG H1 H 1 10.362 0.000 . . . . . . A 24 DG H1 . 36160 1 237 . 1 1 24 24 DG H1' H 1 5.808 0.003 . . . . . . A 24 DG H1' . 36160 1 238 . 1 1 24 24 DG H2' H 1 1.405 0.007 . . . . . . A 24 DG H2' . 36160 1 239 . 1 1 24 24 DG H2'' H 1 1.943 0.001 . . . . . . A 24 DG H2'' . 36160 1 240 . 1 1 24 24 DG H3' H 1 4.555 0.000 . . . . . . A 24 DG H3' . 36160 1 241 . 1 1 24 24 DG H4' H 1 4.399 0.000 . . . . . . A 24 DG H4' . 36160 1 242 . 1 1 24 24 DG H5' H 1 3.766 0.000 . . . . . . A 24 DG H5' . 36160 1 243 . 1 1 24 24 DG H5'' H 1 3.957 0.000 . . . . . . A 24 DG H5'' . 36160 1 244 . 1 1 24 24 DG H8 H 1 7.294 0.003 . . . . . . A 24 DG H8 . 36160 1 245 . 1 1 25 25 DA H1' H 1 5.840 0.003 . . . . . . A 25 DA H1' . 36160 1 246 . 1 1 25 25 DA H2 H 1 7.240 0.001 . . . . . . A 25 DA H2 . 36160 1 247 . 1 1 25 25 DA H2' H 1 1.911 0.000 . . . . . . A 25 DA H2' . 36160 1 248 . 1 1 25 25 DA H2'' H 1 2.223 0.000 . . . . . . A 25 DA H2'' . 36160 1 249 . 1 1 25 25 DA H3' H 1 4.792 0.000 . . . . . . A 25 DA H3' . 36160 1 250 . 1 1 25 25 DA H4' H 1 4.354 0.000 . . . . . . A 25 DA H4' . 36160 1 251 . 1 1 25 25 DA H5' H 1 3.008 0.000 . . . . . . A 25 DA H5' . 36160 1 252 . 1 1 25 25 DA H5'' H 1 3.906 0.000 . . . . . . A 25 DA H5'' . 36160 1 253 . 1 1 25 25 DA H8 H 1 7.444 0.002 . . . . . . A 25 DA H8 . 36160 1 254 . 1 1 26 26 DA H1' H 1 5.913 0.001 . . . . . . A 26 DA H1' . 36160 1 255 . 1 1 26 26 DA H2 H 1 7.658 0.001 . . . . . . A 26 DA H2 . 36160 1 256 . 1 1 26 26 DA H2' H 1 2.414 0.001 . . . . . . A 26 DA H2' . 36160 1 257 . 1 1 26 26 DA H2'' H 1 2.202 0.001 . . . . . . A 26 DA H2'' . 36160 1 258 . 1 1 26 26 DA H3' H 1 4.819 0.000 . . . . . . A 26 DA H3' . 36160 1 259 . 1 1 26 26 DA H4' H 1 4.539 0.000 . . . . . . A 26 DA H4' . 36160 1 260 . 1 1 26 26 DA H5' H 1 3.752 0.027 . . . . . . A 26 DA H5' . 36160 1 261 . 1 1 26 26 DA H5'' H 1 3.942 0.027 . . . . . . A 26 DA H5'' . 36160 1 262 . 1 1 26 26 DA H8 H 1 7.958 0.002 . . . . . . A 26 DA H8 . 36160 1 263 . 3 2 1 1 9F0 H5 H 1 5.803 0.000 . . . . . . A 101 9F0 H5 . 36160 1 264 . 3 2 1 1 9F0 H6 H 1 6.634 0.000 . . . . . . A 101 9F0 H6 . 36160 1 265 . 3 2 1 1 9F0 H8 H 1 6.634 0.000 . . . . . . A 101 9F0 H8 . 36160 1 266 . 3 2 1 1 9F0 H9 H 1 5.803 0.000 . . . . . . A 101 9F0 H9 . 36160 1 267 . 3 2 1 1 9F0 H10 H 1 6.976 0.000 . . . . . . A 101 9F0 H10 . 36160 1 268 . 3 2 1 1 9F0 H11 H 1 7.577 0.000 . . . . . . A 101 9F0 H11 . 36160 1 269 . 3 2 1 1 9F0 H13 H 1 7.577 0.000 . . . . . . A 101 9F0 H13 . 36160 1 270 . 3 2 1 1 9F0 H14 H 1 6.976 0.000 . . . . . . A 101 9F0 H14 . 36160 1 271 . 3 2 1 1 9F0 H15 H 1 6.432 0.000 . . . . . . A 101 9F0 H15 . 36160 1 272 . 3 2 1 1 9F0 H16 H 1 7.280 0.000 . . . . . . A 101 9F0 H16 . 36160 1 273 . 3 2 1 1 9F0 H18 H 1 7.280 0.000 . . . . . . A 101 9F0 H18 . 36160 1 274 . 3 2 1 1 9F0 H19 H 1 6.432 0.000 . . . . . . A 101 9F0 H19 . 36160 1 275 . 3 2 1 1 9F0 H23 H 1 6.781 0.000 . . . . . . A 101 9F0 H23 . 36160 1 276 . 3 2 1 1 9F0 H24 H 1 7.983 0.000 . . . . . . A 101 9F0 H24 . 36160 1 277 . 3 2 1 1 9F0 H26 H 1 7.983 0.000 . . . . . . A 101 9F0 H26 . 36160 1 278 . 3 2 1 1 9F0 H27 H 1 6.781 0.000 . . . . . . A 101 9F0 H27 . 36160 1 279 . 3 2 1 1 9F0 H28 H 1 7.654 0.000 . . . . . . A 101 9F0 H28 . 36160 1 280 . 3 2 1 1 9F0 H29 H 1 8.668 0.000 . . . . . . A 101 9F0 H29 . 36160 1 281 . 3 2 1 1 9F0 H31 H 1 8.668 0.000 . . . . . . A 101 9F0 H31 . 36160 1 282 . 3 2 1 1 9F0 H32 H 1 7.654 0.000 . . . . . . A 101 9F0 H32 . 36160 1 283 . 3 2 1 1 9F0 H33 H 1 7.244 0.000 . . . . . . A 101 9F0 H33 . 36160 1 284 . 3 2 1 1 9F0 H34 H 1 8.322 0.000 . . . . . . A 101 9F0 H34 . 36160 1 285 . 3 2 1 1 9F0 H36 H 1 8.322 0.000 . . . . . . A 101 9F0 H36 . 36160 1 286 . 3 2 1 1 9F0 H37 H 1 7.244 0.000 . . . . . . A 101 9F0 H37 . 36160 1 287 . 3 2 1 1 9F0 H41 H 1 5.745 0.003 . . . . . . A 101 9F0 H41 . 36160 1 288 . 3 2 1 1 9F0 H42 H 1 5.745 0.003 . . . . . . A 101 9F0 H42 . 36160 1 289 . 3 2 1 1 9F0 H43 H 1 5.429 0.000 . . . . . . A 101 9F0 H43 . 36160 1 290 . 3 2 1 1 9F0 H44 H 1 5.429 0.000 . . . . . . A 101 9F0 H44 . 36160 1 291 . 3 2 1 1 9F0 H45 H 1 6.803 0.001 . . . . . . A 101 9F0 H45 . 36160 1 292 . 3 2 1 1 9F0 H46 H 1 6.803 0.001 . . . . . . A 101 9F0 H46 . 36160 1 293 . 3 2 1 1 9F0 H47 H 1 5.983 0.000 . . . . . . A 101 9F0 H47 . 36160 1 294 . 3 2 1 1 9F0 H48 H 1 5.983 0.000 . . . . . . A 101 9F0 H48 . 36160 1 295 . 3 2 1 1 9F0 H49 H 1 6.803 0.001 . . . . . . A 101 9F0 H49 . 36160 1 296 . 3 2 1 1 9F0 H50 H 1 3.014 0.000 . . . . . . A 101 9F0 H50 . 36160 1 297 . 3 2 1 1 9F0 H51 H 1 2.813 0.001 . . . . . . A 101 9F0 H51 . 36160 1 298 . 3 2 1 1 9F0 H52 H 1 2.813 0.001 . . . . . . A 101 9F0 H52 . 36160 1 299 . 3 2 1 1 9F0 H53 H 1 3.014 0.000 . . . . . . A 101 9F0 H53 . 36160 1 300 . 3 2 1 1 9F0 H54 H 1 3.014 0.000 . . . . . . A 101 9F0 H54 . 36160 1 301 . 3 2 1 1 9F0 H55 H 1 2.813 0.001 . . . . . . A 101 9F0 H55 . 36160 1 302 . 3 2 1 1 9F0 H56 H 1 2.813 0.001 . . . . . . A 101 9F0 H56 . 36160 1 303 . 3 2 1 1 9F0 H57 H 1 3.014 0.000 . . . . . . A 101 9F0 H57 . 36160 1 304 . 3 2 1 1 9F0 H58 H 1 3.014 0.000 . . . . . . A 101 9F0 H58 . 36160 1 305 . 3 2 1 1 9F0 H59 H 1 2.813 0.001 . . . . . . A 101 9F0 H59 . 36160 1 306 . 3 2 1 1 9F0 H60 H 1 3.014 0.000 . . . . . . A 101 9F0 H60 . 36160 1 307 . 3 2 1 1 9F0 H61 H 1 2.813 0.001 . . . . . . A 101 9F0 H61 . 36160 1 308 . 3 2 1 1 9F0 H90 H 1 5.562 0.000 . . . . . . A 101 9F0 H90 . 36160 1 309 . 3 2 1 1 9F0 H91 H 1 6.193 0.002 . . . . . . A 101 9F0 H91 . 36160 1 310 . 3 2 1 1 9F0 H92 H 1 6.193 0.002 . . . . . . A 101 9F0 H92 . 36160 1 311 . 3 2 1 1 9F0 H9L H 1 3.261 0.002 . . . . . . A 101 9F0 H9L . 36160 1 312 . 3 2 1 1 9F0 H9M H 1 2.966 0.000 . . . . . . A 101 9F0 H9M . 36160 1 313 . 3 2 1 1 9F0 H9N H 1 2.966 0.000 . . . . . . A 101 9F0 H9N . 36160 1 314 . 3 2 1 1 9F0 H9O H 1 3.261 0.002 . . . . . . A 101 9F0 H9O . 36160 1 315 . 3 2 1 1 9F0 H9P H 1 3.261 0.002 . . . . . . A 101 9F0 H9P . 36160 1 316 . 3 2 1 1 9F0 H9Q H 1 2.966 0.000 . . . . . . A 101 9F0 H9Q . 36160 1 317 . 3 2 1 1 9F0 H9R H 1 2.966 0.000 . . . . . . A 101 9F0 H9R . 36160 1 318 . 3 2 1 1 9F0 H9S H 1 3.261 0.002 . . . . . . A 101 9F0 H9S . 36160 1 319 . 3 2 1 1 9F0 H9T H 1 3.261 0.002 . . . . . . A 101 9F0 H9T . 36160 1 320 . 3 2 1 1 9F0 H9U H 1 2.966 0.000 . . . . . . A 101 9F0 H9U . 36160 1 321 . 3 2 1 1 9F0 H9V H 1 3.261 0.002 . . . . . . A 101 9F0 H9V . 36160 1 322 . 3 2 1 1 9F0 H9W H 1 2.966 0.000 . . . . . . A 101 9F0 H9W . 36160 1 323 . 3 2 1 1 9F0 H9X H 1 5.885 0.000 . . . . . . A 101 9F0 H9X . 36160 1 324 . 3 2 1 1 9F0 H9Y H 1 5.885 0.000 . . . . . . A 101 9F0 H9Y . 36160 1 325 . 3 2 1 1 9F0 H9Z H 1 5.562 0.000 . . . . . . A 101 9F0 H9Z . 36160 1 326 . 3 2 1 1 9F0 H5 H 1 6.772 0.001 . . . . . . A 102 9F0 H5 . 36160 1 327 . 3 2 1 1 9F0 H6 H 1 7.641 0.001 . . . . . . A 102 9F0 H6 . 36160 1 328 . 3 2 1 1 9F0 H8 H 1 7.641 0.001 . . . . . . A 102 9F0 H8 . 36160 1 329 . 3 2 1 1 9F0 H9 H 1 6.772 0.001 . . . . . . A 102 9F0 H9 . 36160 1 330 . 3 2 1 1 9F0 H10 H 1 6.701 0.002 . . . . . . A 102 9F0 H10 . 36160 1 331 . 3 2 1 1 9F0 H11 H 1 7.271 0.002 . . . . . . A 102 9F0 H11 . 36160 1 332 . 3 2 1 1 9F0 H13 H 1 7.271 0.002 . . . . . . A 102 9F0 H13 . 36160 1 333 . 3 2 1 1 9F0 H14 H 1 6.701 0.002 . . . . . . A 102 9F0 H14 . 36160 1 334 . 3 2 1 1 9F0 H15 H 1 6.570 0.001 . . . . . . A 102 9F0 H15 . 36160 1 335 . 3 2 1 1 9F0 H16 H 1 7.893 0.002 . . . . . . A 102 9F0 H16 . 36160 1 336 . 3 2 1 1 9F0 H18 H 1 7.893 0.001 . . . . . . A 102 9F0 H18 . 36160 1 337 . 3 2 1 1 9F0 H19 H 1 6.570 0.001 . . . . . . A 102 9F0 H19 . 36160 1 338 . 3 2 1 1 9F0 H23 H 1 7.454 0.001 . . . . . . A 102 9F0 H23 . 36160 1 339 . 3 2 1 1 9F0 H24 H 1 8.130 0.001 . . . . . . A 102 9F0 H24 . 36160 1 340 . 3 2 1 1 9F0 H26 H 1 8.130 0.001 . . . . . . A 102 9F0 H26 . 36160 1 341 . 3 2 1 1 9F0 H27 H 1 7.454 0.001 . . . . . . A 102 9F0 H27 . 36160 1 342 . 3 2 1 1 9F0 H28 H 1 7.104 0.002 . . . . . . A 102 9F0 H28 . 36160 1 343 . 3 2 1 1 9F0 H29 H 1 8.572 0.002 . . . . . . A 102 9F0 H29 . 36160 1 344 . 3 2 1 1 9F0 H31 H 1 8.572 0.002 . . . . . . A 102 9F0 H31 . 36160 1 345 . 3 2 1 1 9F0 H32 H 1 7.104 0.002 . . . . . . A 102 9F0 H32 . 36160 1 346 . 3 2 1 1 9F0 H33 H 1 7.661 0.001 . . . . . . A 102 9F0 H33 . 36160 1 347 . 3 2 1 1 9F0 H34 H 1 8.546 0.001 . . . . . . A 102 9F0 H34 . 36160 1 348 . 3 2 1 1 9F0 H36 H 1 8.546 0.001 . . . . . . A 102 9F0 H36 . 36160 1 349 . 3 2 1 1 9F0 H37 H 1 7.661 0.001 . . . . . . A 102 9F0 H37 . 36160 1 350 . 3 2 1 1 9F0 H41 H 1 5.660 0.000 . . . . . . A 102 9F0 H41 . 36160 1 351 . 3 2 1 1 9F0 H42 H 1 5.660 0.000 . . . . . . A 102 9F0 H42 . 36160 1 352 . 3 2 1 1 9F0 H43 H 1 5.486 0.012 . . . . . . A 102 9F0 H43 . 36160 1 353 . 3 2 1 1 9F0 H44 H 1 5.486 0.012 . . . . . . A 102 9F0 H44 . 36160 1 354 . 3 2 1 1 9F0 H45 H 1 6.720 0.001 . . . . . . A 102 9F0 H45 . 36160 1 355 . 3 2 1 1 9F0 H46 H 1 6.720 0.001 . . . . . . A 102 9F0 H46 . 36160 1 356 . 3 2 1 1 9F0 H47 H 1 6.095 0.014 . . . . . . A 102 9F0 H47 . 36160 1 357 . 3 2 1 1 9F0 H48 H 1 6.095 0.014 . . . . . . A 102 9F0 H48 . 36160 1 358 . 3 2 1 1 9F0 H49 H 1 6.720 0.001 . . . . . . A 102 9F0 H49 . 36160 1 359 . 3 2 1 1 9F0 H50 H 1 2.988 0.000 . . . . . . A 102 9F0 H50 . 36160 1 360 . 3 2 1 1 9F0 H51 H 1 2.794 0.005 . . . . . . A 102 9F0 H51 . 36160 1 361 . 3 2 1 1 9F0 H52 H 1 2.794 0.005 . . . . . . A 102 9F0 H52 . 36160 1 362 . 3 2 1 1 9F0 H53 H 1 2.988 0.000 . . . . . . A 102 9F0 H53 . 36160 1 363 . 3 2 1 1 9F0 H54 H 1 2.988 0.000 . . . . . . A 102 9F0 H54 . 36160 1 364 . 3 2 1 1 9F0 H55 H 1 2.794 0.005 . . . . . . A 102 9F0 H55 . 36160 1 365 . 3 2 1 1 9F0 H56 H 1 2.794 0.005 . . . . . . A 102 9F0 H56 . 36160 1 366 . 3 2 1 1 9F0 H57 H 1 2.988 0.000 . . . . . . A 102 9F0 H57 . 36160 1 367 . 3 2 1 1 9F0 H58 H 1 2.988 0.000 . . . . . . A 102 9F0 H58 . 36160 1 368 . 3 2 1 1 9F0 H59 H 1 2.794 0.005 . . . . . . A 102 9F0 H59 . 36160 1 369 . 3 2 1 1 9F0 H60 H 1 2.988 0.000 . . . . . . A 102 9F0 H60 . 36160 1 370 . 3 2 1 1 9F0 H61 H 1 2.794 0.005 . . . . . . A 102 9F0 H61 . 36160 1 371 . 3 2 1 1 9F0 H90 H 1 5.649 0.000 . . . . . . A 102 9F0 H90 . 36160 1 372 . 3 2 1 1 9F0 H91 H 1 6.242 0.000 . . . . . . A 102 9F0 H91 . 36160 1 373 . 3 2 1 1 9F0 H92 H 1 6.242 0.000 . . . . . . A 102 9F0 H92 . 36160 1 374 . 3 2 1 1 9F0 H9L H 1 3.234 0.001 . . . . . . A 102 9F0 H9L . 36160 1 375 . 3 2 1 1 9F0 H9M H 1 2.935 0.000 . . . . . . A 102 9F0 H9M . 36160 1 376 . 3 2 1 1 9F0 H9N H 1 2.935 0.000 . . . . . . A 102 9F0 H9N . 36160 1 377 . 3 2 1 1 9F0 H9O H 1 3.234 0.001 . . . . . . A 102 9F0 H9O . 36160 1 378 . 3 2 1 1 9F0 H9P H 1 3.234 0.001 . . . . . . A 102 9F0 H9P . 36160 1 379 . 3 2 1 1 9F0 H9Q H 1 2.935 0.000 . . . . . . A 102 9F0 H9Q . 36160 1 380 . 3 2 1 1 9F0 H9R H 1 2.935 0.000 . . . . . . A 102 9F0 H9R . 36160 1 381 . 3 2 1 1 9F0 H9S H 1 3.234 0.001 . . . . . . A 102 9F0 H9S . 36160 1 382 . 3 2 1 1 9F0 H9T H 1 3.234 0.001 . . . . . . A 102 9F0 H9T . 36160 1 383 . 3 2 1 1 9F0 H9U H 1 2.935 0.000 . . . . . . A 102 9F0 H9U . 36160 1 384 . 3 2 1 1 9F0 H9V H 1 3.234 0.001 . . . . . . A 102 9F0 H9V . 36160 1 385 . 3 2 1 1 9F0 H9W H 1 2.935 0.000 . . . . . . A 102 9F0 H9W . 36160 1 386 . 3 2 1 1 9F0 H9X H 1 5.800 0.001 . . . . . . A 102 9F0 H9X . 36160 1 387 . 3 2 1 1 9F0 H9Y H 1 5.800 0.001 . . . . . . A 102 9F0 H9Y . 36160 1 388 . 3 2 1 1 9F0 H9Z H 1 5.649 0.000 . . . . . . A 102 9F0 H9Z . 36160 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 36160 _Spectral_peak_list.ID 1 _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.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 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 Data Height PH1a-H1b 6.976 7.577 61127932 PH1c-H1d 7.654 8.668 8460341 PH2a-H2b 6.432 7.280 50401412 PH2c-H2d 7.244 8.322 35075108 PH2m1-T14eMe 5.748 0.699 16256811 PH2m2-T13eMe 5.885 1.899 11113770 PH3a-H3b 5.803 6.634 25770046 PH3c-H3d 6.781 7.983 25802338 PHe1-Hn 3.015 6.801 519743264 PHe1-G23cH8 3.015 7.871 8313264 PHe1-G24cH8 3.015 7.297 10773330 PHe2-H1m1 3.266 5.983 53906668 PHe2-H1m2 3.260 6.194 20922614 PHe2-H2m1 3.257 5.743 238574496 PHe2-H2m2 3.259 5.885 163421312 PHe2-H3m1 3.260 5.429 52378200 PHe2-H3m2 3.262 5.562 145254032 PHe2-Hn 3.261 6.803 306155264 PHe2-G23cH8 3.263 7.870 8796784 PHe2-G24cH8 3.260 7.292 4662690 PHf1-Hn 2.811 6.804 528530240 PHf1-G23cH8 2.814 7.870 26060614 PHf2-Hn 2.964 6.803 522858144 PPH1a-H1b 6.699 7.273 65748568 PPH1a-G6cH8 6.701 7.580 42825428 PPH1a-A15eH2 6.701 7.262 60495728 PPH1b-A25eH8 7.271 7.441 41290496 PPH1c-H1d 7.103 8.572 232240880 PPH1c-A15eH2 7.103 7.262 76878400 PPH1c-G24cH8 7.108 7.294 80662824 PPH1c-A25eH8 7.104 7.444 51629812 PPH1d-T14eH2' 8.571 1.657 7863265 PPH1m1-T14eMe 6.121 0.703 10033171 PPH1n-T14eMe 6.764 0.699 4689981 PPH2a-H2b 6.575 7.914 113690056 PPH2a-G6cH8 6.574 7.583 35261784 PPH2a-A15eH2 6.575 7.261 52337604 PPH2a-A25eH2 6.578 7.240 40655804 PPH2a-A25eH8 6.575 7.444 25641910 PPH2a'-H2b' 6.553 7.881 127822552 PPH2b-T14eH6 7.911 7.106 13630313 PPH2b-A15eH2 7.910 7.265 28088066 PPH2c-H2d 7.661 8.543 515416160 PPH2c-A15eH2 7.661 7.262 89686152 PPH2d-G24cH8 8.541 7.297 43027252 PPH2m2-G12cH8 5.800 7.827 15308461 PPH3a-H3b 6.771 7.641 117786488 PPH3a-G6cH8 6.773 7.583 61559536 PPH3a-A25eH2 6.773 7.240 68013456 PPH3a-A25eH8 6.773 7.443 57195012 PPH3b-T13eH6 7.641 7.076 60436324 PPH3b-A25eH2 7.642 7.238 82445928 PPH3b-A25eH8 7.641 7.445 153824304 PPH3c-H3d 7.455 8.130 90609800 PPH3c-T13eH6 7.454 7.076 56756636 PPH3d-T13eH6 8.129 7.075 33147018 PPH3m1-T14eMe 5.465 0.700 10035720 PPH4c-H4d 7.408 8.388 85179680 PPHe1-Hn 2.987 6.720 204244768 PPHe1-G12cH8 2.988 7.824 6122769 PPHe1-T13eH6 2.987 7.075 12702961 PPHe1-T14eMe 2.988 0.699 10811617 PPHe1-G24cH8 2.988 7.297 11177177 PPHe2-H1m1 3.235 6.092 16531268 PPHe2-H1m2 3.233 6.242 41296928 PPHe2-H2m1 3.233 5.660 284884544 PPHe2-H2m2 3.233 5.801 187651600 PPHe2-H3m1 3.233 5.488 200430400 PPHe2-H3m2 3.233 5.649 267427872 PPHe2-Hn 3.235 6.718 120823264 PPHe2-T14eMe 3.236 0.699 7207116 PPHf1-Hn 2.789 6.720 206777008 PPHf1-T13eH6 2.798 7.076 7147367 PPHf1-T14eMe 2.804 0.700 7302102 PPHf1-G24cH8 2.796 7.297 6526870 PPHf2-Hn 2.935 6.720 189847840 PPHf2-T13eH6 2.935 7.076 11058756 PPHf2-T14eMe 2.935 0.699 6866042 PPPH1c-H1d 7.576 8.535 57292128 PPPH2a-H2b 6.244 6.981 36467992 PPPH2c-H1d 7.403 8.533 37779768 PPPH2d-H1d 8.388 8.532 117261304 PPPH3a-H3b 6.145 6.961 23563716 PPPH3c-H1d 6.971 8.531 28446772 PPPH3d-H1d 8.070 8.531 60439980 PPPH4b-H4d 6.633 8.152 14005178 PPPH4c-H4d 7.661 8.152 17689018 A1cH1'-H8 5.768 7.658 161440240 A1cH2'-H1' 2.025 5.771 63578616 A1cH2'-H8 2.025 7.658 88246688 A1cH2''-H1' 2.204 5.769 90990904 A1cH2''-H8 2.204 7.658 143788288 A1cH3'-H1' 4.572 5.769 37343848 A1cH3'-H8 4.573 7.657 44304336 A1cH4'-H1' 3.967 5.770 49516564 A1cH4'-H8 3.967 7.657 51604692 A1cH5'-H1' 3.868 5.770 31795464 A1cH5'-H8 3.872 7.657 23748184 A1cH5''-H8 3.459 7.657 16168840 A2cH1'-H8 5.637 7.663 57874896 A2cH1'-A3cH8 5.638 7.523 42026368 A2cH2'&H2''-H8 2.205 7.662 155891936 A2cH2'&H2''-A3cH8 2.206 7.523 71194016 A2cH3'-H8 4.700 7.663 23542694 A2cH4'-H8 4.095 7.662 49614148 A2cH5'-H8 3.778 7.662 19617792 A2cH5''-H8 4.060 7.661 54486604 A3cH1'-H8 5.623 7.522 45535124 A3cH2'-H1' 2.270 5.625 47057884 A3cH2'-H8 2.271 7.523 73150904 A3cH2''-H1' 2.144 5.625 60307952 A3cH2''-H8 2.145 7.523 56807440 A3cH3'-H1' 4.889 5.624 24300996 A3cH3'-H8 4.890 7.523 29316426 A3cH4'-H1' 4.221 5.624 30662288 A3cH4'-H8 4.221 7.523 11107487 A3cH5'&H5''-H8 4.066 7.524 21837590 G4cH1-G22cH8 11.435 6.792 10933527 G4cH1'-H8 4.887 6.794 66308644 G4cH1'-G5cH8 4.887 7.585 26363570 G4cH2'-H8 3.109 6.793 146362448 G4cH2''-H8 2.556 6.795 29305914 G4cH2''-G5cH8 2.556 7.584 78132960 G4cH3'-H8 4.569 6.794 31683694 G4cH4'-H8 3.851 6.795 12857514 G4cH5'-H8 3.641 6.793 7034057 G4cH5''-H8 3.413 6.793 44793036 G5cH1-G6cH8 11.397 7.581 5572661 G5cH1-G11cH8 11.397 7.746 8380572 G5cH1'-G4cH8 5.439 6.793 48130456 G5cH1'-H8 5.441 7.583 62811988 G5cH2'-H1' 2.320 5.440 18381016 G5cH2'-H8 2.321 7.584 113075376 G5cH2''-H1' 2.473 5.440 30616472 G5cH2''-H8 2.470 7.584 127386600 G5cH3'-H1' 4.797 5.447 17484252 G5cH3'-H8 4.797 7.584 64377508 G5cH4'-H8 4.075 7.584 44972432 G5cH5'-H8 3.517 7.583 8026068 G5cH5''-G4cH8 3.978 6.794 36149696 G5cH5''-H1' 3.985 5.441 21226604 G5cH5''-H8 3.971 7.583 49837900 G6cH1-G11cH8 10.923 7.746 8684895 G6cH1-G12cH8 10.923 7.829 4059378 G6cH1'-PPH2b 6.242 7.914 8610395 G6cH1'-PPH2c 6.239 7.659 40134228 G6cH1'-H8 6.241 7.581 34103208 G6cH2'-PPH2c 3.204 7.662 11387235 G6cH2'-H1' 3.202 6.241 40300100 G6cH2'-H8 3.203 7.581 60893588 G6cH2''-PPH2b' 2.795 7.879 33206798 G6cH2''-PPH2c 2.794 7.661 17597756 G6cH2''-PPH3b 2.795 7.639 12720995 G6cH2''-PPH3d 2.800 8.129 14033429 G6cH2''-PPPH3d 2.798 8.068 9423766 G6cH2''-H1' 2.794 6.242 47884388 G6cH2''-H8 2.788 7.581 42676044 G6cH3'-PPH2a' 5.213 6.554 5393943 G6cH3'-PPH3d 5.215 8.130 2046233 G6cH3'-PPPH3a 5.210 6.145 23950092 G6cH3'-H1' 5.218 6.241 18221266 G6cH3'-H8 5.215 7.582 12496181 G6cH4'-H8 4.589 7.585 34053196 G6cH5'-PPH3d 3.994 8.130 12451431 G6cH5'-PPH4d 3.994 8.389 7749816 G6cH5'-H8 3.994 7.581 53099340 G6cH5''-H8 3.828 7.582 20851628 T7cH1'-H6 6.371 7.767 61397040 T7cH2'-H1' 2.295 6.367 84706904 T7cH2'-H6 2.295 7.766 200672912 T7cH2''-H1' 2.536 6.368 150166112 T7cH2''-H6 2.536 7.767 151852592 T7cH3'-H6 4.709 7.767 23006884 T7cH4'-H1' 4.448 6.369 40929428 T7cH4'-H6 4.448 7.768 18467720 T7cH5'-H1' 4.216 6.367 21318012 T7cH5'-H6 4.216 7.767 61002236 T7cH5''-H1' 4.041 6.371 18476130 T7cH5''-H6 4.040 7.767 46904360 T7cMe-H1' 1.911 6.369 14414575 T7cMe-H6 1.911 7.766 251098512 T8cH1'-H6 6.556 7.940 40661624 T8cH2'&H2''-H1' 2.538 6.556 115408960 T8cH2'&H2''-H6 2.538 7.940 139684800 T8cH3'-H1' 5.030 6.559 25956792 T8cH3'-H6 5.032 7.941 38246360 T8cH4'-H1' 4.587 6.557 27762168 T8cH4'-H6 4.588 7.941 12662935 T8cH5'-H1' 4.199 6.559 14285393 T8cH5'-H6 4.201 7.940 30653884 T8cH5''-H1' 4.099 6.557 16352808 T8cH5''-H6 4.100 7.940 23915520 T8cMe-T7cH1' 2.037 6.369 20361114 T8cMe-H1' 2.038 6.556 9934345 T8cMe-H6 2.038 7.940 122347792 A9cH1'-H2 6.244 7.961 -3048573 A9cH1'-H8 6.246 8.155 24654570 A9cH2'&H2''-H1' 2.267 6.246 113478584 A9cH2'&H2''-H8 2.267 8.155 90881864 A9cH3'-H1' 4.782 6.245 40438668 A9cH3'-H8 4.781 8.155 31299044 A9cH4'-H1' 4.470 6.245 26628540 A9cH4'-H8 4.470 8.156 7724989 A9cH5'&H5''-H1' 4.097 6.244 55668520 A9cH5'&H5''-H8 4.098 8.154 32572754 G10cH1-G4cH8 11.778 6.794 6468674 G10cH1-A21cH2 11.778 7.411 5548120 G10cH1'-H8 5.695 7.391 135830592 G10cH1'-G11cH8 5.695 7.743 23402504 G10cH2'-H1' 2.670 5.701 37095596 G10cH2'-H8 2.669 7.388 18500532 G10cH2'-G11cH8 2.669 7.747 60028680 G10cH2''-H1' 3.167 5.696 79032160 G10cH2''-H8 3.166 7.388 7213909 G10cH2''-G11cH8 3.165 7.745 34513068 G10cH3'-H1' 4.719 5.696 42822568 G10cH3'-H8 4.720 7.389 4391923 G10cH3'-G11cH8 4.725 7.746 27122272 G10cH4'-H1' 4.245 5.698 45032120 G10cH4'-H8 4.245 7.389 17811128 G10cH5'-H8 3.962 7.390 41086356 G10cH5''-H1' 4.129 5.696 78396872 G10cH5''-H8 4.129 7.389 50178380 G11cH1-G17cH8 12.142 7.256 9358933 G11cH1'-H8 5.420 7.748 18972978 G11cH1'-G12cH8 5.419 7.828 18063880 G11cH2'&H2''-H1' 2.366 5.419 37980740 G11cH2'&H2''-H8 2.366 7.746 194507344 G11cH2'&H2''-G12cH8 2.366 7.828 90647440 G11cH3'-H1' 4.905 5.419 16559935 G11cH3'-H8 4.904 7.747 55343484 G11cH3'-G12cH8 4.902 7.829 61438032 G11cH4'-H1' 4.247 5.417 20893028 G11cH4'-H8 4.247 7.746 41873328 G11cH5'&H5''-H1' 4.133 5.419 17154756 G11cH5'&H5''-H8 4.134 7.746 61528896 G12cH1-G16cH8 11.218 6.833 5246655 G12cH1-G17cH8 11.219 7.260 8186089 G12cH1'-PPH1c 6.109 7.103 42444684 G12cH1'-PPH2d 6.109 8.543 6862316 G12cH1'-H8 6.108 7.828 22443566 G12cH2'-H1' 1.791 6.109 12876297 G12cH2'-H8 1.784 7.830 15963790 G12cH2''-H1' 2.329 6.109 47202336 G12cH2''-H8 2.329 7.829 82122208 G12cH3'-H1' 4.913 6.109 39486072 G12cH3'-H8 4.913 7.828 59748540 G12cH5'-H1' 4.139 6.109 31380954 G12cH5'-H8 4.137 7.825 32188962 G12cH5''-H1' 3.753 6.109 17872068 G12cH8-PPH2c 7.830 7.661 78082400 T13cH2''-PPPH2a 2.036 6.243 40241756 T13cH2''-H1' 2.039 5.801 62587088 T13cH4'-H6 4.497 7.402 24341088 T13eH1'-PPH2a 5.282 6.575 18085470 T13eH1'-PPH3b 5.287 7.642 8023275 T13eH1'-PPH3c 5.285 7.452 13394217 T13eH1'-PPH4c 5.283 7.402 8669224 T13eH1'-PPPH2b 5.287 6.981 13725239 T13eH1'-PPPH3a 5.285 6.144 30411312 T13eH1'-H6 5.286 7.075 54818664 T13eH1'-A15eH8 5.288 7.553 6863461 T13eH1'-A26eH2 5.285 7.657 10210622 T13eH2'-H6 2.249 7.074 75884952 T13eH2'-A26eH2 2.248 7.658 121163440 T13eH2''-H6 2.308 7.076 60590440 T13eH2''-A26eH2 2.306 7.658 97781448 T13eH3-A25eH2 12.597 7.239 6906825 T13eH3'-PPH3a 4.328 6.773 9996385 T13eH3'-PPH3c 4.328 7.455 8990381 T13eH3'-H6 4.330 7.075 47112324 T13eH3'-A15eH8 4.328 7.550 13316744 T13eH3'-A26eH2 4.329 7.658 14813313 T13eH4'-PPH3c 3.998 7.455 18762220 T13eH4'-H6 4.000 7.077 29049754 T13eH4'-A26eH2 4.000 7.658 47847504 T13eH5'-PPH3c 3.078 7.455 13462026 T13eH5'-H6 3.079 7.076 27853650 T13eH5'-A26eH2 3.079 7.658 10811459 T13eH5''-PPH3c 3.766 7.454 8546660 T13eH5''-H6 3.765 7.077 31526898 T13eH6-PPH3c 7.075 7.454 54106064 T13eMe-PPH1m2 1.900 6.241 12665639 T13eMe-PPH2m2 1.897 5.799 34024564 T13eMe-PPH3a 1.900 6.772 8097820 T13eMe-PPH3b 1.900 7.641 45451648 T13eMe-PPH3c 1.897 7.456 46634556 T13eMe-PPH3d 1.900 8.128 69086456 T13eMe-H6 1.900 7.074 150634288 T13eMe-A26eH2 1.901 7.660 43209992 T14bH2'-H6 1.163 6.575 24705606 T14bH2''-H6 2.034 6.570 8732915 T14bH4'-H6 3.970 6.572 11956771 T14bMe-H6 1.109 6.575 30286602 T14cH5''-H1' 3.373 5.570 56611148 T14dH2'-H1' 2.244 5.287 9433617 T14eH1'-PPH1d 6.263 8.572 57965484 T14eH1'-PPH3c 6.263 7.454 49248712 T14eH1'-PPPH2d 6.263 8.387 5209962 T14eH1'-H6 6.264 7.106 217308912 T14eH1'-Me 6.265 0.699 51395896 T14eH1'-A15eH8 6.261 7.550 24350590 T14eH1'-A26cH8 6.264 7.959 -2459711 T14eH2'-PH1m2 1.657 6.198 24603888 T14eH2'-PPH1d 1.658 8.572 7565646 T14eH2'-H1' 1.654 6.263 18274312 T14eH2'-H6 1.657 7.104 27897820 T14eH2'-Me 1.653 0.702 11364256 T14eH2'-A26cH8 1.655 7.956 -189348 T14eH2''-PH1m2 2.456 6.199 41830696 T14eH2''-PPH1d 2.460 8.572 4829197 T14eH2''-H6 2.461 7.106 28765502 T14eH2''-Me 2.457 0.706 6050722 T14eH2''-A26cH8 2.459 7.957 49186924 T14eH3-A25eH8 13.345 7.442 28810790 T14eH3'-PPH1d 5.043 8.573 13704347 T14eH3'-H1' 5.042 6.263 17409836 T14eH3'-H6 5.043 7.105 28021424 T14eH3'-Me 5.042 0.700 35000132 T14eH3'-A26cH8 5.044 7.959 8762614 T14eH4'-PPH1d 4.442 8.572 4916141 T14eH4'-H6 4.443 7.105 25045238 T14eH4'-A26cH8 4.443 7.953 7571818 T14eH5'-PPH1d 3.656 8.572 17735480 T14eH5'-H6 3.654 7.108 21127782 T14eH5'-A15eH8 3.658 7.551 35889824 T14eH5'-A26cH8 3.656 7.957 -2248370 T14eH5''-H6 3.966 7.106 25890464 T14eH5''-A26cH8 3.968 7.956 20665914 T14eH6-PPH1d 7.106 8.576 204191648 T14eMe-PH1m2 0.698 6.199 111632560 T14eMe-PPH1d 0.698 8.572 53166512 T14eMe-PPH4c 0.699 7.402 63579908 T14eMe-H1' 0.698 6.263 63331964 T14eMe-H6 0.698 7.105 82932992 A15bH1'-H8 6.163 7.653 36988844 A15cH1'-H8 5.976 7.574 43421412 A15cH2'-H1' 2.149 5.980 20505018 A15cH2''-H1' 2.455 5.979 44235732 A15cH4'-H1' 4.226 5.982 24453264 A15dH1'-PPPH2d 5.892 8.388 22744060 A15dH1'-H8 5.893 7.448 19206920 A15eH1'-PPH1d 6.255 8.570 54689756 A15eH1'-H2 6.264 7.261 22786458 A15eH1'-H8 6.249 7.551 25983474 A15eH1'-G16cH8 6.259 6.828 15466644 A15eH2'-H8 1.424 7.550 52426568 A15eH2''-H8 2.241 7.550 89667880 A15eH3'-PPH1d 5.107 8.572 5880348 A15eH3'-T14eH6 5.104 7.104 10603029 A15eH3'-H1' 5.106 6.260 12715805 A15eH3'-H8 5.107 7.547 19508410 A15eH4'-PPH1d 4.411 8.573 12782840 A15eH4'-H8 4.411 7.549 35778404 A15eH4'-G16cH8 4.405 6.826 7392022 A15eH5'-PPH1d 3.081 8.572 70269136 A15eH5'-T14eH1' 3.086 6.263 69090576 A15eH5'-T14eH6 3.084 7.106 59224996 A15eH5'-T14eMe 3.083 0.699 10629758 A15eH5'-H8 3.078 7.553 24329094 A15eH5'-G16cH8 3.079 6.826 161013712 A15eH5''-PPH1d 3.757 8.573 22701464 A15eH5''-T14eH1' 3.753 6.266 24317958 A15eH5''-T14eH6 3.758 7.104 67556336 A15eH5''-H8 3.753 7.551 31042586 G16cH1-G23cH8 10.952 7.877 1476213 G16cH1-G24cH8 10.952 7.290 7436038 G16cH1'-PPH3d 5.707 8.130 24798802 G16cH1'-H8 5.710 6.820 114740632 G16cH2'-H1' 2.256 5.720 34214496 G16cH2''-H1' 2.004 5.717 21633810 G16cH3'-PPH3d 4.854 8.128 10621185 G16cH3'-PPPH3a 4.852 6.145 7544309 G16cH3'-H1' 4.853 5.712 14764774 G16cH3'-H8 4.853 6.828 7105474 G16cH3'-G17cH8 4.854 7.259 16359061 G16cH4'-H1' 4.400 5.709 18157190 G16cH4'-G17cH1' 4.401 5.639 15351308 G16cH4'-G17cH8 4.404 7.259 24197468 G16cH5'-PPH3d 4.003 8.130 13679980 G16cH5'-H1' 4.003 5.711 60344036 G16cH5'-H8 4.003 6.827 26321732 G16cH5''-PPH3d 4.067 8.130 13635649 G16cH5''-PPH4d 4.067 8.388 7316630 G16cH5''-H1' 4.067 5.710 79299248 G16cH5''-H8 4.067 6.828 30815792 G17cH1-G23cH8 10.746 7.881 4383728 G17cH1'-H8 5.637 7.260 274228096 G17cH2'-H1' 2.293 5.637 52331724 G17cH2'-H8 2.294 7.260 54219448 G17cH2''-H1' 2.216 5.637 91231408 G17cH2''-H8 2.216 7.259 63670260 G17cH3'-H1' 4.828 5.639 27858414 G17cH3'-H8 4.824 7.259 27144408 G17cH3'-G18cH8 4.825 7.659 59125836 G17cH4'-H8 4.127 7.257 46526052 G17cH5'&H5''-H8 4.066 7.259 89306368 G18cH1-G10cH8 11.607 7.385 7827341 G18cH1-G17cH8 11.606 7.259 5837172 G18cH1-A21cH2 11.606 7.411 9374733 G18cH1'-G17cH8 5.986 7.257 28123346 G18cH1'-H8 5.988 7.659 57354252 G18cH2'&H2''-H1' 2.642 5.987 126723384 G18cH2'&H2''-H8 2.647 7.659 113831944 G18cH3'-H1' 5.079 5.990 45793508 G18cH3'-H8 5.080 7.660 38188740 G18cH4'-G17cH8 4.391 7.259 24044794 G18cH4'-H1' 4.391 5.987 57046136 G18cH4'-H8 4.388 7.660 20958770 G18cH5'-H1' 4.064 5.988 33813592 G18cH5'-H8 4.070 7.658 56680320 G18cH5''-H1' 4.117 5.992 34403260 G18cH5''-H8 4.116 7.660 47138220 T19cH1'-H6 6.285 7.757 87436496 T19cH2'-H1' 2.331 6.285 128450536 T19cH2'-H6 2.331 7.756 280437600 T19cH2''-H1' 2.463 6.285 190487120 T19cH2''-H6 2.463 7.757 164834160 T19cH3'-H1' 4.866 6.285 44528680 T19cH3'-H6 4.867 7.757 71484008 T19cH4'-H1' 4.352 6.283 61059272 T19cH4'-H6 4.354 7.759 27632162 T19cH5'-H1' 4.150 6.283 19711154 T19cH5'-H6 4.148 7.757 68876888 T19cH5''-H1' 4.210 6.285 15845041 T19cH5''-H6 4.210 7.757 63627904 T19cMe-H1' 1.864 6.285 16617149 T19cMe-H6 1.864 7.757 335929408 T20cH1'-H6 5.795 6.870 52296568 T20cH1'-A21cH8 5.796 7.973 18040806 T20cH2'-H1' 0.916 5.796 12890616 T20cH2'-H6 0.918 6.870 29671892 T20cH2''-H1' 1.541 5.796 32617370 T20cH2''-H6 1.541 6.870 27289646 T20cH3'-H1' 4.602 5.796 29495098 T20cH3'-H6 4.602 6.870 14698812 T20cH4'-H1' 4.067 5.796 76351272 T20cH4'-H6 4.068 6.869 15603195 T20cH5'&H5''-H1' 3.881 5.796 32940330 T20cH5'&H5''-H6 3.882 6.869 17057812 T20cMe-H6 1.074 6.870 55655788 A21cH1'-H8 6.036 7.973 26362238 A21cH2'-H1' 2.866 6.046 49660236 A21cH2'-H8 2.872 7.971 48680452 A21cH2''-H1' 2.690 6.043 100410800 A21cH2''-H8 2.689 7.972 49188080 A21cH3'-H1' 4.959 6.043 25644894 A21cH3'-H8 4.955 7.976 27415144 A21cH4'-H1' 4.366 6.043 14744815 A21cH4'-H8 4.366 7.972 8145468 A21cH5'-H8 3.979 7.974 19206306 A21cH5''-H1' 4.135 6.043 46132156 G22cH1-G18cH8 10.894 7.659 5970610 G22cH1-A21cH1' 10.894 6.048 12135195 G22cH1-A21cH2 10.894 7.411 18295044 G22cH1-A21cH8 10.893 7.972 3951793 G22cH1'-H8 5.810 6.791 232965408 G22cH1'-G23cH8 5.803 7.873 49557044 G22cH2'-H1' 2.759 5.801 100876112 G22cH2'-H8 2.759 6.791 225136784 G22cH2'-G23cH8 2.759 7.871 56207176 G22cH2''-H1' 3.355 5.803 148246272 G22cH2''-H8 3.352 6.791 103367344 G22cH2''-G23cH8 3.344 7.869 39690944 G22cH3'-H1' 4.873 5.807 23226752 G22cH3'-H8 4.871 6.792 63030660 G22cH3'-G23cH8 4.879 7.869 35453252 G22cH4'-H8 4.564 6.790 32391130 G22cH4'-G23cH8 4.563 7.867 21716794 G22cH5'-H1' 4.068 5.807 93294344 G22cH5'-H8 4.067 6.790 50887484 G22cH5''-H1' 4.129 5.817 73405240 G22cH5''-H8 4.129 6.791 37887632 G23cH1-G5cH8 11.462 7.584 7930465 G23cH1'-G22cH8 5.556 6.791 98702608 G23cH1'-H8 5.556 7.872 55400512 G23cH1'-G24cH8 5.556 7.290 53359108 G23cH2'-H1' 2.395 5.568 17284868 G23cH2'-H8 2.396 7.870 27017974 G23cH2'-G24cH8 2.393 7.289 38639868 G23cH2''-H1' 2.512 5.568 70488080 G23cH2''-H8 2.515 7.872 104391400 G23cH2''-G24cH8 2.509 7.291 50862912 G23cH3'-H1' 4.921 5.562 23524660 G23cH3'-H8 4.921 7.868 44305152 G23cH3'-G24cH8 4.920 7.290 9800146 G23cH4'-G22cH8 4.293 6.791 22982188 G23cH4'-H1' 4.291 5.563 30913224 G23cH4'-H8 4.291 7.872 13551471 G23cH5'-H1' 4.062 5.561 35547316 G23cH5'-H8 4.061 7.872 31373126 G23cH5'-G24cH8 4.063 7.293 33282666 G23cH5''-H1' 4.168 5.563 27147056 G23cH5''-H8 4.182 7.871 21130178 G23cH8-G17cH1 7.870 10.744 2864508 G24cH1-G5cH8 10.362 7.585 5174078 G24cH1-G6cH8 10.362 7.581 5174078 G24cH1'-PPH1a 5.808 6.702 36800764 G24cH1'-PPH1b 5.810 7.272 42875740 G24cH1'-PPH1c 5.808 7.105 23079854 G24cH1'-PPH1d 5.804 8.568 14387926 G24cH1'-H8 5.806 7.290 53311052 G24cH1'-A25cH8 5.808 7.655 86773568 G24cH2'-PPH1c 1.405 7.104 9275421 G24cH2'-PPH1d 1.405 8.572 1526195 G24cH2'-H1' 1.395 5.814 17346006 G24cH2'-H8 1.414 7.298 23077644 G24cH2''-PPH1b 1.945 7.272 16848262 G24cH2''-PPH1d 1.943 8.569 -2947580 G24cH2''-H1' 1.941 5.805 41710700 G24cH2''-H8 1.944 7.293 27758938 G24cH3'-H8 4.555 7.296 11888420 G24cH4'-H8 4.399 7.299 24101808 G24cH5'-H8 3.766 7.300 12696083 G24cH5''-PPH4d 3.958 8.388 5916593 G24cH5''-PPPH4d 3.957 8.152 3170006 G24cH5''-H8 3.957 7.295 26272526 G24cH8-PPH1d 7.293 8.572 15334406 G24cH8-PPPH1d 7.291 8.535 48047320 A25cH1'-A26cH8 5.844 7.960 27906116 A25cH2'-H1' 2.479 5.844 98610856 A25cH2''-H1' 2.256 5.844 128712560 A25cH2''-A26cH8 2.255 7.959 36004408 A25cH3'-PPH3a 4.824 6.772 19051320 A25cH3'-H1' 4.824 5.844 55602836 A25cH3'-H8 4.825 7.655 59125836 A25cH4'-H1' 4.093 5.841 80447944 A25cH5'&H5''-H1' 3.979 5.843 78918776 A25eH1'-PPH1a 5.837 6.704 30748116 A25eH1'-PPH1b 5.838 7.268 32733660 A25eH1'-PPH1c 5.843 7.105 13017141 A25eH1'-PPH3b 5.844 7.642 55027584 A25eH1'-PPH3d 5.841 8.131 34460772 A25eH1'-H2 5.837 7.240 23327362 A25eH1'-H8 5.837 7.442 23302734 A25eH2-A26eH2 7.240 7.658 95599288 A25eH2'-H8 1.911 7.448 42601876 A25eH2''-H8 2.223 7.445 23496666 A25eH2''-A26cH8 2.222 7.960 60796460 A25eH3'-H8 4.792 7.442 8145062 A25eH3'-A26cH8 4.792 7.959 7728843 A25eH4'-H8 4.354 7.445 10258113 A25eH5'-H8 3.008 7.442 9105927 A25eH5''-H8 3.906 7.443 9639622 A26cH1'-H8 5.912 7.958 38982240 A26cH1'-A26eH2 5.912 7.657 30171004 A26cH2'-H1' 2.413 5.914 61640148 A26cH2'-H8 2.414 7.959 87403664 A26cH2''-H1' 2.201 5.915 94152560 A26cH2''-H8 2.203 7.959 66033240 A26cH3'-H8 4.819 7.958 11004162 A26cH5'&H5''-H1' 3.935 5.911 14987986 A26cH5'&H5''-H8 3.989 7.958 24369136 A26cH8-A25eH2 7.960 7.240 24712256 ; 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 2 . . H 1 H-aliphatic . . 20 ppm . . . 4.7 . . 36160 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 36160 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 2 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 _Spectral_peak_list.Experiment_ID 4 _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 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 Data Height PH1a-H1b 6.892 7.495 500282 PH1c-H1d 7.554 8.568 289025 PH2a-H2b 6.333 7.145 255882 PH2c-H2d 7.141 8.207 416967 PH3a-H3b 5.694 6.482 147388 PH3c-H3d 6.687 7.874 385262 PHe1-T8cMe 2.901 1.938 131286 PHe2-Hn 3.155 6.734 1684517 PHe2-T8cMe 3.166 1.939 147400 PHe2-T13eMe 3.180 1.798 193633 PHf1-T8cMe 2.702 1.934 102476 PHf2-T8cMe 2.865 1.935 151539 PPH1a-H1b 6.591 7.149 343814 PPH1c-H1d 6.994 8.470 2289508 PPH2a-H2b 6.464 7.798 1023230 PPH2a'-H2b' 6.444 7.772 973954 PPH2c-H2d 7.551 8.441 5521300 PPH2c'-H2d' 7.161 8.278 493231 PPH3a-H3b 6.665 7.525 881473 PPH3c-H3d 7.339 8.021 827194 PPH4c-H4d 7.313 8.280 1232759 PPHe1-Hn 2.874 6.657 1609310 PPHe1-T13eMe 2.877 1.800 185782 PPHe2-H1m2 3.120 6.133 127775 PPHe2-H2m1 3.120 5.586 949349 PPHe2-H2m2 3.118 5.715 481897 PPHe2-Hn 3.121 6.655 1027784 PPHf1-H1m1 2.687 6.021 170357 PPHf1-T13eMe 2.691 1.805 144027 PPHf2-Hn 2.828 6.657 1549405 PPHf2-T13eMe 2.825 1.798 37278 PPPH1a-H1b 6.336 7.089 259638 PPPH1c-H1d 7.493 8.429 609676 PPPH2a-H2b 6.145 6.895 203438 PPPH2c-H1d 7.302 8.432 231196 PPPH2d-H1d 8.278 8.427 370733 PPPH3a-H3b 6.036 6.895 172280 PPPH3c-H1d 6.879 8.430 242149 PPPH3d-H1d 7.946 8.429 878541 PPPH4c-H4d 7.597 8.058 171053 A1cH1'-H8 5.649 7.526 959480 A1cH2'-H8 1.915 7.527 459084 A1cH2''-H8 2.112 7.526 707667 A1cH3'-H8 4.476 7.525 261680 A1cH4'-H8 3.873 7.527 329956 A1cH5'-H8 3.677 7.526 147868 A1cH5''-H8 3.346 7.526 95731 A2cH1'-H8 5.497 7.561 363205 A2cH2'&H2''-H8 2.104 7.562 1035763 A2cH3'-H8 4.608 7.561 321114 A2cH4'-H8 4.007 7.564 363326 A2cH5'-H8 3.866 7.564 312462 A2cH5''-H8 3.951 7.564 359844 A3cH1'-H8 5.491 7.399 276409 A3cH2'-H8 2.115 7.398 469834 A3cH2''-H8 2.009 7.398 270366 A3cH3'-H8 4.779 7.400 285851 A3cH4'-H8 4.132 7.398 126168 A3cH5'&H5''-H8 3.978 7.399 211003 G4cH1-G22cH8 11.330 6.693 38351 G4cH1'-H8 4.774 6.679 423886 G4cH1'-G5cH8 4.774 7.487 336305 G4cH2'-H8 2.961 6.682 667506 G4cH2''-H8 2.453 6.682 163919 G4cH3'-H8 4.478 6.682 154172 G4cH4'-H8 3.783 6.682 98139 G4cH5'-H8 3.570 6.686 88697 G4cH5''-H8 3.357 6.684 119749 G5cH1-G4cH1 11.309 11.331 992020 G5cH1-G10cH1 11.311 11.703 90213 G5cH1-G11cH8 11.310 7.647 54934 G5cH1'-H8 5.324 7.487 360951 G5cH2'-H8 2.212 7.492 718566 G5cH2''-H8 2.359 7.490 809563 G5cH3'-H8 4.706 7.498 1709606 G5cH4'-H8 3.983 7.497 314609 G5cH5'-H8 3.373 7.496 101508 G5cH5''-H8 3.871 7.498 323387 G6cH1-G5cH1 10.832 11.309 57494 G6cH1-G11cH8 10.832 7.644 52983 G6cH1'-PPH2a 6.147 6.463 172279 G6cH1'-PPH2c 6.146 7.532 223244 G6cH1'-PPH3a 6.148 6.665 361032 G6cH1'-H8 6.147 7.489 269210 G6cH2'-H8 3.101 7.493 327072 G6cH2''-H8 2.705 7.488 239401 G6cH3'-H8 5.118 7.494 58502 G6cH4'-H8 4.483 7.494 281709 G6cH5'-H8 3.910 7.491 336628 G6cH5''-H8 3.736 7.493 153173 T7cH1'-H6 6.268 7.669 461596 T7cH2'-H6 2.208 7.669 1059865 T7cH2''-H6 2.433 7.669 930791 T7cH3'-H6 4.603 7.668 474082 T7cH4'-H6 4.358 7.668 143217 T7cH5'-H6 4.124 7.668 492748 T7cH5''-H6 3.949 7.668 355784 T7cMe-H6 1.808 7.669 1608962 T8cH1'-H6 6.474 7.858 305899 T8cH2'&H2''-H6 2.442 7.853 909028 T8cH3'-H6 4.934 7.857 252618 T8cH4'-H6 4.500 7.857 133765 T8cH5'&H5''-H6 4.115 7.857 222394 T8cMe-H6 1.938 7.854 755460 A9cH1'-H8 6.156 8.073 199159 A9cH2'&H2''-H8 2.143 8.071 883502 A9cH3'-H8 4.692 8.069 769582 A9cH4'-H8 4.370 8.071 74640 A9cH5'&H5''-H8 3.997 8.070 318293 G10cH1-A21cH2 11.703 7.302 40117 G10cH1'-H8 5.599 7.301 878365 G10cH1'-G11cH8 5.599 7.643 161984 G10cH2'-H8 2.557 7.303 119042 G10cH2'-G11cH8 2.556 7.647 409971 G10cH2''-G11cH8 3.061 7.647 201631 G10cH3'-H8 4.618 7.300 76916 G10cH4'-H8 4.141 7.301 127380 G10cH5'-H8 3.853 7.303 483354 G10cH5''-H8 4.017 7.301 319904 G11cH1-G17cH8 12.062 7.163 71623 G11cH1'-H8 5.304 7.648 122300 G11cH1'-G12cH8 5.304 7.769 141481 G11cH2'&H2''-H8 2.251 7.648 1474711 G11cH3'-H8 4.816 7.648 328562 G11cH4'-H8 4.147 7.647 282275 G11cH5'&H5''-H8 4.023 7.648 364067 G12cH1-G11cH1 11.125 12.063 72463 G12cH1-G17cH8 11.125 7.163 43025 G12cH1'-H8 6.028 7.771 460966 G12cH2'-H8 2.449 7.773 638671 G12cH2''-H8 1.693 7.773 146166 G12cH3'-H8 4.821 7.772 515274 G12cH4'-H8 4.378 7.773 179650 G12cH5'-H8 4.037 7.773 286398 G12cH5''-H8 3.638 7.772 48342 T13eH1'-PPH2a 5.172 6.464 143722 T13eH1'-H6 5.165 6.979 449323 T13eH1'-A26eH2 5.165 7.524 119732 T13eH2'-H6 2.134 6.978 490912 T13eH2''-H6 2.213 6.978 393743 T13eH3'-H6 4.220 6.978 391282 T13eH4'-H6 3.904 6.979 258380 T13eH5'-H6 2.965 6.979 431368 T13eH5''-H6 3.665 6.980 323353 T13eMe-PPH3b 1.793 7.530 358243 T13eMe-PPH3c 1.804 7.337 387716 T13eMe-PPH3d 1.800 8.018 820854 T13eMe-H6 1.797 6.979 1248938 T13eMe-A26eH2 1.794 7.525 358243 T14eH1'-H6 6.150 6.998 1561307 T14eH1'-A15eH8 6.149 7.448 222165 T14eH2'-H6 1.559 6.997 193989 T14eH2''-H6 2.370 6.997 187879 T14eH3-PPPH2c 13.295 7.300 61925 T14eH3-A25eH8 13.285 7.345 512179 T14eH3'-H6 4.946 6.999 214912 T14eH3'-Me 4.948 0.574 495909 T14eH4'-H6 4.355 7.004 233510 T14eH5'-H6 3.550 6.997 166706 T14eH5''-H6 3.849 6.999 187324 T14eMe-PPH1d 0.573 8.472 662346 T14eMe-PPH1m2 0.573 6.132 196731 T14eMe-H6 0.573 6.996 719511 T14eMe-A25eH8 0.570 7.343 92036 A15cH1'-H8 5.874 7.476 364119 A15eH1'-H2 6.142 7.152 139781 A15eH1'-H8 6.145 7.450 222165 A15eH1'-G16cH8 6.147 6.734 135929 A15eH2'-H8 1.322 7.449 415884 A15eH2''-H8 2.123 7.450 701829 A15eH3'-H8 4.995 7.451 269857 A15eH4'-H8 4.308 7.451 424125 A15eH5'-H8 2.958 7.449 284147 A15eH5''-H8 3.647 7.450 289709 G16cH1-G23cH8 10.859 7.774 38064 G16cH1'-H8 5.627 6.747 522920 G16cH2'-H1' 1.908 5.627 131229 G16cH2''-H1' 1.553 5.627 -11812 G16cH3'-H8 4.772 6.750 161081 G16cH4'-G17cH8 4.317 7.163 221779 G16cH5'-H8 3.873 6.750 137099 G16cH5''-H8 3.962 6.751 175441 G17cH1'-H8 5.546 7.164 1655743 G17cH2'-H8 2.186 7.163 314451 G17cH2''-H8 2.119 7.163 417977 G17cH3'-H8 4.740 7.162 307013 G17cH4'-H8 4.030 7.162 242784 G17cH5'&H5''-H8 3.966 7.164 618490 G18cH1-G11cH1 11.531 12.060 97935 G18cH1-A21cH2 11.530 7.302 93794 G18cH1'-H8 5.888 7.577 320946 G18cH2'&H2''-H8 2.541 7.575 637561 G18cH3'-H8 4.982 7.573 257880 G18cH4'-H8 4.293 7.574 143753 G18cH5'&H5''-H8 3.981 7.573 383102 T19cH1'-H6 6.183 7.663 683529 T19cH2'-H6 2.230 7.662 1765245 T19cH2''-H6 2.360 7.663 1183522 T19cH3'-H6 4.779 7.663 670941 T19cH4'-H6 4.258 7.661 223630 T19cH5'-H6 4.055 7.663 466576 T19cH5''-H6 4.115 7.663 492748 T19cMe-H6 1.767 7.664 2447981 T20cH1'-H6 5.718 6.785 443695 T20cH2'-H6 0.861 6.792 184409 T20cH2''-H6 1.461 6.794 116161 T20cH3'-H6 4.509 6.788 79649 T20cH4'-H6 3.968 6.787 161848 T20cH5'&H5''-H6 3.823 6.788 127368 T20cMe-H6 0.997 6.794 278867 A21cH1'-H8 5.942 7.878 185480 A21cH2'-H8 2.765 7.890 267492 A21cH2''-H8 2.579 7.886 271758 A21cH3'-H8 4.855 7.885 172800 A21cH4'-H8 4.289 7.884 73351 A21cH5'-H8 3.883 7.883 129096 A21cH5''-H8 3.981 7.882 137256 G22cH1-G18cH8 10.815 7.576 41425 G22cH1-A21cH1' 10.807 5.943 57888 G22cH1-A21cH2 10.816 7.303 69598 G22cH1'-H8 5.717 6.705 766231 G22cH1'-G23cH8 5.707 7.776 491932 G22cH2'-H8 2.653 6.696 838797 G22cH2'-G23cH8 2.652 7.781 387505 G22cH2''-H8 3.256 6.701 528065 G22cH2''-G23cH8 3.246 7.785 325394 G22cH3'-H8 4.786 6.696 343398 G22cH3'-G23cH8 4.786 7.781 384310 G22cH4'-H8 4.474 6.699 146172 G22cH4'-G23cH8 4.474 7.781 151949 G22cH5'-H8 3.970 6.693 223042 G22cH5''-H8 4.035 6.691 152740 G23cH1'-H8 5.484 7.778 312245 G23cH1'-G24cH8 5.471 7.186 196725 G23cH2'-H8 2.345 7.781 359905 G23cH2''-H8 2.411 7.780 741422 G23cH3'-H8 4.831 7.781 418202 G23cH4'-H8 4.151 7.779 213846 G23cH5'-H8 3.972 7.780 300535 G23cH5''-H8 4.126 7.780 225758 G24cH1-G6cH8 10.235 7.496 43596 G24cH1-G23cH1 10.234 11.365 30642 G24cH1-H1 10.236 10.235 754153 G24cH1'-PPH1b 5.706 7.151 319765 G24cH1'-PPH1c 5.705 6.997 193700 G24cH1'-PPH3b 5.707 7.528 316597 G24cH1'-H8 5.704 7.185 243526 G24cH2'-H8 1.318 7.182 7586 G24cH2''-H8 1.899 7.182 89221 G24cH3'-H8 4.478 7.184 23161 G24cH4'-H8 4.295 7.183 71421 G24cH5'-H8 3.679 7.183 -2813 G24cH5''-H8 3.877 7.182 133196 A25cH1'-A26cH8 5.734 7.867 327956 A25eH1'-PPH1b 5.731 7.151 270026 A25eH1'-PPH3b 5.736 7.527 335292 A25eH1'-H8 5.732 7.316 270431 A25eH2'-H8 1.805 7.341 387716 A25eH2''-H8 2.129 7.341 229877 A25eH3'-H8 4.700 7.342 2111901 A25eH4'-H8 4.235 7.343 93667 A25eH5'-H8 2.907 7.341 105962 A25eH5''-H8 3.864 7.342 200433 A26cH1'-H8 5.798 7.866 365179 A26cH1'-A26eH2 5.797 7.525 199933 A26cH2'-H8 2.313 7.867 473573 A26cH2''-H8 2.095 7.865 412366 A26cH3'-H8 4.782 7.865 144390 A26cH4'-H8 4.437 7.864 242148 A26cH5'&H5''-H8 3.898 7.866 238719 ; 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 2 . . H 1 H-aliphatic . . 20 ppm . . . 4.7 . . 36160 2 stop_ save_