data_36159 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36159 _Entry.Title ; Solution structure for the 1:1 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 2018-01-30 _Entry.Accession_date 2019-01-27 _Entry.Last_release_date 2019-01-27 _Entry.Original_release_date 2019-01-27 _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' 36159 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. . . 36159 2 Y. Zhong Y. F. . . 36159 3 L. Liu L. Y. . . 36159 4 W. Zeng W. J. . . 36159 5 F. Wang F. Y. . . 36159 6 D. Yang D. Z. . . 36159 7 Z. Mao Z. W. . . 36159 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 36159 'Human Telomeric G-quadruplex' . 36159 'Intramolecular G-quadruplex' . 36159 'Ligand-DNA complex' . 36159 'Platinum(II) complex' . 36159 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36159 spectral_peak_list 2 36159 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 260 36159 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 . 36159 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 36160 ; Solution structure for the unique dimeric 4:2 complex of a platinum(II)-based tripod bound to a hybrid-1 human telomeric G-quadruplex ; 36159 PDB 5Z80 'BMRB Entry Tracking System' 36159 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36159 _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. . . . 36159 1 2 Yi-Fang Zhong Y. F. . . 36159 1 3 Liu-Yi Liu L. Y. . . 36159 1 4 Chu-Tong Shen C. T. . . 36159 1 5 Wenjuan Zeng W. . . . 36159 1 6 Fuyi Wang F. . . . 36159 1 7 Danzhou Yang D. . . . 36159 1 8 Zong-Wan Mao Z. W. . . 36159 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36159 _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 $entity_1 A A yes . . . . . . 36159 1 2 entity_9F0 2 $entity_9F0 B A no . . . . . . 36159 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36159 _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 _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 . 36159 1 2 2 DA . 36159 1 3 3 DA . 36159 1 4 4 DG . 36159 1 5 5 DG . 36159 1 6 6 DG . 36159 1 7 7 DT . 36159 1 8 8 DT . 36159 1 9 9 DA . 36159 1 10 10 DG . 36159 1 11 11 DG . 36159 1 12 12 DG . 36159 1 13 13 DT . 36159 1 14 14 DT . 36159 1 15 15 DA . 36159 1 16 16 DG . 36159 1 17 17 DG . 36159 1 18 18 DG . 36159 1 19 19 DT . 36159 1 20 20 DT . 36159 1 21 21 DA . 36159 1 22 22 DG . 36159 1 23 23 DG . 36159 1 24 24 DG . 36159 1 25 25 DA . 36159 1 26 26 DA . 36159 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 36159 1 . DA 2 2 36159 1 . DA 3 3 36159 1 . DG 4 4 36159 1 . DG 5 5 36159 1 . DG 6 6 36159 1 . DT 7 7 36159 1 . DT 8 8 36159 1 . DA 9 9 36159 1 . DG 10 10 36159 1 . DG 11 11 36159 1 . DG 12 12 36159 1 . DT 13 13 36159 1 . DT 14 14 36159 1 . DA 15 15 36159 1 . DG 16 16 36159 1 . DG 17 17 36159 1 . DG 18 18 36159 1 . DT 19 19 36159 1 . DT 20 20 36159 1 . DA 21 21 36159 1 . DG 22 22 36159 1 . DG 23 23 36159 1 . DG 24 24 36159 1 . DA 25 25 36159 1 . DA 26 26 36159 1 stop_ save_ save_entity_9F0 _Entity.Sf_category entity _Entity.Sf_framecode entity_9F0 _Entity.Entry_ID 36159 _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$l^4-platinabicyclo[3.3.0]octan-1-yl)pyridin-1-ium-4-yl]phenyl]aniline ; BMRB 36159 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID ; 4-[1-(2,5,8-triazonia-1$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 36159 2 9F0 'Three letter code' 36159 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 36159 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 36159 _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 . . . . . . . . . . . . . 36159 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 36159 _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 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 36159 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_9F0 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_9F0 _Chem_comp.Entry_ID 36159 _Chem_comp.ID 9F0 _Chem_comp.Provenance PDB _Chem_comp.Name ; 4-[1-(2,5,8-triazonia-1$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 36159 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 36159 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 36159 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 36159 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 36159 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 36159 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 36159 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 . 36159 9F0 C3 C3 C3 C2 . C . . N 0 . . . 1 yes no . . . . -25.168 . -3.531 . -2.382 . 0.992 -1.005 0.107 2 . 36159 9F0 C4 C4 C4 C3 . C . . N 0 . . . 1 yes no . . . . -25.022 . -1.047 . -2.573 . -1.360 -0.443 0.120 3 . 36159 9F0 C5 C5 C5 C4 . C . . N 0 . . . 1 yes no . . . . -24.337 . -3.829 . -3.465 . 2.319 -0.612 -0.025 4 . 36159 9F0 C7 C7 C7 C5 . C . . N 0 . . . 1 yes no . . . . -25.279 . -6.058 . -3.588 . 3.003 -2.911 0.084 5 . 36159 9F0 C8 C8 C8 C6 . C . . N 0 . . . 1 yes no . . . . -26.116 . -5.762 . -2.503 . 1.671 -3.302 0.222 6 . 36159 9F0 C10 C10 C10 C7 . C . . N 0 . . . 1 yes no . . . . -23.974 . -0.139 . -2.379 . -2.131 -0.267 1.264 7 . 36159 9F0 C12 C12 C12 C8 . C . . N 0 . . . 1 yes no . . . . -24.852 . 1.263 . -4.143 . -4.019 -1.223 0.132 8 . 36159 9F0 C14 C14 C14 C9 . C . . N 0 . . . 1 yes no . . . . -25.987 . -0.798 . -3.553 . -1.923 -1.010 -1.018 9 . 36159 9F0 C21 C21 C21 C10 . C . . N 0 . . . 1 yes no . . . . -24.845 . -1.814 . 3.949 . 1.275 5.453 0.109 10 . 36159 9F0 C22 C22 C22 C11 . C . . N 0 . . . 1 yes no . . . . -24.755 . 2.494 . -4.978 . -5.440 -1.645 0.139 11 . 36159 9F0 C23 C23 C23 C12 . C . . N 0 . . . 1 yes no . . . . -25.676 . -8.534 . -3.491 . 3.782 -5.290 0.209 12 . 36159 9F0 C24 C24 C24 C13 . C . . N 0 . . . 1 yes no . . . . -25.708 . -9.782 . -4.101 . 4.813 -6.205 0.193 13 . 36159 9F0 C27 C27 C27 C14 . C . . N 0 . . . 1 yes no . . . . -25.008 . -7.555 . -5.582 . 5.420 -3.558 -0.060 14 . 36159 9F0 C28 C28 C28 C15 . C . . N 0 . . . 1 yes no . . . . -24.517 . 3.728 . -4.385 . -6.028 -2.212 -0.996 15 . 36159 9F0 N30 N30 N30 N1 . N . . N 1 . . . 1 yes no . . . . -24.573 . 4.775 . -6.532 . -8.061 -2.434 0.157 16 . 36159 9F0 C32 C32 C32 C16 . C . . N 0 . . . 1 yes no . . . . -24.899 . 2.415 . -6.357 . -6.229 -1.491 1.284 17 . 36159 9F0 C34 C34 C34 C17 . C . . N 0 . . . 1 yes no . . . . -24.672 . -0.484 . 5.942 . 2.125 7.407 1.199 18 . 36159 9F0 N41 N41 N41 N2 . N . . N 1 . . . 1 no no . . . . -22.565 . -1.146 . 8.629 . 0.871 11.540 0.746 19 . 36159 9F0 C50 C50 C50 C18 . C . . N 0 . . . 1 no no . . . . -22.104 . -0.898 . 10.082 . 1.289 12.648 -0.204 20 . 36159 9F0 C51 C51 C51 C19 . C . . N 0 . . . 1 no no . . . . -23.288 . -0.432 . 10.969 . 1.657 12.193 -1.614 21 . 36159 9F0 N49 N49 N49 N3 . N . . N 1 . . . 1 no no . . . . -24.476 . -1.327 . 10.736 . 2.775 11.190 -1.749 22 . 36159 9F0 C52 C52 C52 C20 . C . . N 0 . . . 1 no no . . . . -25.841 . -0.839 . 11.140 . 4.021 11.887 -1.264 23 . 36159 9F0 C53 C53 C53 C21 . C . . N 0 . . . 1 no no . . . . -26.934 . -1.651 . 10.399 . 4.886 11.153 -0.242 24 . 36159 9F0 N42 N42 N42 N4 . N . . N 1 . . . 1 no no . . . . -26.607 . -1.785 . 8.896 . 4.182 10.771 1.048 25 . 36159 9F0 PT2 PT2 PT2 PT1 . PT . . N 0 . . . 0 no no . . . . -24.586 . -1.473 . 8.744 . 2.365 10.155 0.114 26 . 36159 9F0 N35 N35 N35 N5 . N . . N 1 . . . 1 yes no . . . . -24.697 . -1.619 . 6.703 . 1.892 8.119 0.112 27 . 36159 9F0 C36 C36 C36 C22 . C . . N 0 . . . 1 yes no . . . . -24.796 . -2.850 . 6.114 . 1.370 7.585 -0.975 28 . 36159 9F0 C37 C37 C37 C23 . C . . N 0 . . . 1 yes no . . . . -24.871 . -2.960 . 4.734 . 1.044 6.245 -1.020 29 . 36159 9F0 C33 C33 C33 C24 . C . . N 0 . . . 1 yes no . . . . -24.744 . -0.569 . 4.559 . 1.830 6.061 1.240 30 . 36159 9F0 C17 C17 C17 C25 . C . . N 0 . . . 1 yes no . . . . -24.920 . -1.920 . 2.463 . 0.936 4.010 0.110 31 . 36159 9F0 C18 C18 C18 C26 . C . . N 0 . . . 1 yes no . . . . -25.620 . -0.960 . 1.722 . 0.383 3.422 -1.028 32 . 36159 9F0 C19 C19 C19 C27 . C . . N 0 . . . 1 yes no . . . . -25.682 . -1.062 . 0.328 . 0.069 2.080 -1.025 33 . 36159 9F0 C16 C16 C16 C28 . C . . N 0 . . . 1 yes no . . . . -24.286 . -2.979 . 1.809 . 1.168 3.238 1.248 34 . 36159 9F0 C15 C15 C15 C29 . C . . N 0 . . . 1 yes no . . . . -24.347 . -3.080 . 0.421 . 0.853 1.897 1.246 35 . 36159 9F0 N1 N1 N1 N6 . N . . N 0 . . . 1 no no . . . . -25.097 . -2.233 . -1.761 . -0.022 -0.045 0.112 36 . 36159 9F0 C13 C13 C13 C30 . C . . N 0 . . . 1 yes no . . . . -25.902 . 0.358 . -4.340 . -3.245 -1.399 -1.015 37 . 36159 9F0 C11 C11 C11 C31 . C . . N 0 . . . 1 yes no . . . . -23.891 . 1.013 . -3.162 . -3.452 -0.659 1.274 38 . 36159 9F0 C31 C31 C31 C32 . C . . N 0 . . . 1 yes no . . . . -24.806 . 3.567 . -7.127 . -7.545 -1.902 1.249 39 . 36159 9F0 C29 C29 C29 C33 . C . . N 0 . . . 1 yes no . . . . -24.428 . 4.867 . -5.175 . -7.353 -2.591 -0.945 40 . 36159 9F0 PT1 PT1 PT1 PT2 . PT . . N 0 . . . 0 no no . . . . -24.438 . 6.466 . -7.684 . -10.064 -3.028 0.168 41 . 36159 9F0 N47 N47 N47 N7 . N . . N 1 . . . 1 no no . . . . -22.392 . 6.352 . -7.648 . -10.505 -5.029 0.748 42 . 36159 9F0 C60 C60 C60 C34 . C . . N 0 . . . 1 no no . . . . -21.899 . 7.516 . -8.535 . -10.835 -5.512 -0.653 43 . 36159 9F0 C61 C61 C61 C35 . C . . N 0 . . . 1 no no . . . . -22.999 . 7.953 . -9.537 . -11.660 -4.557 -1.505 44 . 36159 9F0 N46 N46 N46 N8 . N . . N 1 . . . 1 no no . . . . -24.307 . 8.114 . -8.810 . -11.154 -3.142 -1.703 45 . 36159 9F0 C59 C59 C59 C36 . C . . N 0 . . . 1 no no . . . . -25.583 . 8.111 . -9.606 . -12.336 -2.310 -1.249 46 . 36159 9F0 C58 C58 C58 C37 . C . . N 0 . . . 1 no no . . . . -26.786 . 7.804 . -8.678 . -12.115 -1.262 -0.168 47 . 36159 9F0 N48 N48 N48 N9 . N . . N 1 . . . 1 no no . . . . -26.483 . 6.605 . -7.752 . -11.473 -1.761 1.140 48 . 36159 9F0 C9 C9 C9 C38 . C . . N 0 . . . 1 yes no . . . . -26.060 . -4.499 . -1.900 . 0.672 -2.353 0.228 49 . 36159 9F0 C6 C6 C6 C39 . C . . N 0 . . . 1 yes no . . . . -24.391 . -5.087 . -4.066 . 3.321 -1.558 -0.037 50 . 36159 9F0 C20 C20 C20 C40 . C . . N 0 . . . 1 yes no . . . . -25.324 . -7.410 . -4.234 . 4.079 -3.930 0.078 51 . 36159 9F0 C26 C26 C26 C41 . C . . N 0 . . . 1 yes no . . . . -25.047 . -8.813 . -6.169 . 6.390 -4.539 -0.061 52 . 36159 9F0 N25 N25 N25 N10 . N . . N 1 . . . 1 yes no . . . . -25.394 . -9.910 . -5.428 . 6.066 -5.812 0.060 53 . 36159 9F0 PT3 PT3 PT3 PT3 . PT . . N 0 . . . 0 no no . . . . -25.438 . -11.764 . -6.312 . 7.583 -7.249 0.051 54 . 36159 9F0 N43 N43 N43 N11 . N . . N 1 . . . 1 no no . . . . -23.639 . -12.239 . -5.450 . 8.451 -7.792 1.918 55 . 36159 9F0 C57 C57 C57 C42 . C . . N 0 . . . 1 no no . . . . -23.354 . -13.696 . -5.874 . 9.759 -7.058 1.684 56 . 36159 9F0 C56 C56 C56 C43 . C . . N 0 . . . 1 no no . . . . -24.668 . -14.433 . -6.247 . 10.345 -7.178 0.284 57 . 36159 9F0 N45 N45 N45 N12 . N . . N 1 . . . 1 no no . . . . -25.483 . -13.571 . -7.174 . 9.479 -6.793 -0.898 58 . 36159 9F0 C55 C55 C55 C44 . C . . N 0 . . . 1 no no . . . . -26.959 . -13.871 . -7.339 . 9.530 -8.041 -1.756 59 . 36159 9F0 C54 C54 C54 C45 . C . . N 0 . . . 1 no no . . . . -27.551 . -12.600 . -8.014 . 8.218 -8.689 -2.176 60 . 36159 9F0 N44 N44 N44 N13 . N . . N 1 . . . 1 no no . . . . -27.232 . -11.344 . -7.184 . 7.245 -9.047 -1.038 61 . 36159 9F0 H5 H5 H5 H1 . H . . N 0 . . . 1 no no . . . . -23.651 . -3.083 . -3.838 . 2.565 0.435 -0.119 62 . 36159 9F0 H8 H8 H8 H2 . H . . N 0 . . . 1 no no . . . . -26.804 . -6.508 . -2.132 . 1.423 -4.349 0.316 63 . 36159 9F0 H10 H10 H10 H3 . H . . N 0 . . . 1 no no . . . . -23.228 . -0.331 . -1.622 . -1.693 0.177 2.146 64 . 36159 9F0 H14 H14 H14 H4 . H . . N 0 . . . 1 no no . . . . -26.797 . -1.496 . -3.703 . -1.323 -1.146 -1.906 65 . 36159 9F0 H23 H23 H23 H5 . H . . N 0 . . . 1 no no . . . . -25.923 . -8.436 . -2.444 . 2.759 -5.619 0.318 66 . 36159 9F0 H24 H24 H24 H6 . H . . N 0 . . . 1 no no . . . . -25.982 . -10.655 . -3.526 . 4.593 -7.258 0.289 67 . 36159 9F0 H27 H27 H27 H7 . H . . N 0 . . . 1 no no . . . . -24.733 . -6.692 . -6.170 . 5.692 -2.518 -0.164 68 . 36159 9F0 H28 H28 H28 H8 . H . . N 0 . . . 1 no no . . . . -24.402 . 3.801 . -3.314 . -5.452 -2.352 -1.899 69 . 36159 9F0 H32 H32 H32 H9 . H . . N 0 . . . 1 no no . . . . -25.083 . 1.461 . -6.829 . -5.813 -1.058 2.181 70 . 36159 9F0 H34 H34 H34 H10 . H . . N 0 . . . 1 no no . . . . -24.596 . 0.482 . 6.419 . 2.554 7.886 2.067 71 . 36159 9F0 H9X H9X H9X H11 . H . . N 0 . . . 1 no no . . . . -22.103 . -1.946 . 8.247 . 0.984 11.806 1.713 72 . 36159 9F0 H50 H50 H50 H12 . H . . N 0 . . . 1 no no . . . . -21.692 . -1.832 . 10.493 . 0.469 13.363 -0.278 73 . 36159 9F0 H9L H9L H9L H13 . H . . N 0 . . . 1 no no . . . . -21.325 . -0.121 . 10.085 . 2.149 13.161 0.226 74 . 36159 9F0 H51 H51 H51 H14 . H . . N 0 . . . 1 no no . . . . -22.994 . -0.482 . 12.028 . 0.766 11.763 -2.071 75 . 36159 9F0 H9M H9M H9M H15 . H . . N 0 . . . 1 no no . . . . -23.554 . 0.604 . 10.711 . 1.931 13.077 -2.191 76 . 36159 9F0 H9N H9N H9N H16 . H . . N 0 . . . 1 no no . . . . -25.939 . 0.225 . 10.881 . 4.642 12.105 -2.133 77 . 36159 9F0 H52 H52 H52 H17 . H . . N 0 . . . 1 no no . . . . -25.967 . -0.965 . 12.226 . 3.722 12.839 -0.825 78 . 36159 9F0 H9O H9O H9O H18 . H . . N 0 . . . 1 no no . . . . -27.900 . -1.138 . 10.512 . 5.266 10.243 -0.707 79 . 36159 9F0 H53 H53 H53 H19 . H . . N 0 . . . 1 no no . . . . -26.998 . -2.655 . 10.843 . 5.736 11.788 0.007 80 . 36159 9F0 H9Y H9Y H9Y H20 . H . . N 0 . . . 1 no no . . . . -27.107 . -1.099 . 8.367 . 4.644 10.008 1.521 81 . 36159 9F0 H36 H36 H36 H21 . H . . N 0 . . . 1 no no . . . . -24.816 . -3.739 . 6.726 . 1.196 8.204 -1.842 82 . 36159 9F0 H37 H37 H37 H22 . H . . N 0 . . . 1 no no . . . . -24.949 . -3.933 . 4.271 . 0.618 5.814 -1.913 83 . 36159 9F0 H33 H33 H33 H23 . H . . N 0 . . . 1 no no . . . . -24.722 . 0.329 . 3.959 . 2.023 5.484 2.133 84 . 36159 9F0 H18 H18 H18 H24 . H . . N 0 . . . 1 no no . . . . -26.112 . -0.141 . 2.226 . 0.202 4.018 -1.910 85 . 36159 9F0 H19 H19 H19 H25 . H . . N 0 . . . 1 no no . . . . -26.222 . -0.322 . -0.244 . -0.359 1.625 -1.906 86 . 36159 9F0 H16 H16 H16 H26 . H . . N 0 . . . 1 no no . . . . -23.748 . -3.721 . 2.380 . 1.596 3.691 2.130 87 . 36159 9F0 H15 H15 H15 H27 . H . . N 0 . . . 1 no no . . . . -23.855 . -3.900 . -0.081 . 1.033 1.299 2.127 88 . 36159 9F0 H13 H13 H13 H28 . H . . N 0 . . . 1 no no . . . . -26.646 . 0.551 . -5.098 . -3.682 -1.836 -1.901 89 . 36159 9F0 H11 H11 H11 H29 . H . . N 0 . . . 1 no no . . . . -23.082 . 1.712 . -3.009 . -4.050 -0.522 2.163 90 . 36159 9F0 H31 H31 H31 H30 . H . . N 0 . . . 1 no no . . . . -24.918 . 3.508 . -8.200 . -8.161 -1.792 2.130 91 . 36159 9F0 H29 H29 H29 H31 . H . . N 0 . . . 1 no no . . . . -24.244 . 5.827 . -4.717 . -7.815 -3.030 -1.817 92 . 36159 9F0 H91 H91 H91 H32 . H . . N 0 . . . 1 no no . . . . -22.084 . 5.476 . -8.018 . -9.700 -5.500 1.133 93 . 36159 9F0 H9V H9V H9V H33 . H . . N 0 . . . 1 no no . . . . -21.010 . 7.190 . -9.095 . -9.899 -5.711 -1.174 94 . 36159 9F0 H60 H60 H60 H34 . H . . N 0 . . . 1 no no . . . . -21.636 . 8.370 . -7.894 . -11.382 -6.451 -0.570 95 . 36159 9F0 H9W H9W H9W H35 . H . . N 0 . . . 1 no no . . . . -23.107 . 7.188 . -10.320 . -11.772 -5.008 -2.491 96 . 36159 9F0 H61 H61 H61 H36 . H . . N 0 . . . 1 no no . . . . -22.715 . 8.911 . -9.997 . -12.653 -4.493 -1.063 97 . 36159 9F0 H59 H59 H59 H37 . H . . N 0 . . . 1 no no . . . . -25.724 . 9.098 . -10.071 . -12.737 -1.801 -2.125 98 . 36159 9F0 H9U H9U H9U H38 . H . . N 0 . . . 1 no no . . . . -25.522 . 7.341 . -10.390 . -13.104 -2.996 -0.892 99 . 36159 9F0 H58 H58 H58 H39 . H . . N 0 . . . 1 no no . . . . -26.999 . 8.689 . -8.061 . -11.473 -0.481 -0.577 100 . 36159 9F0 H9T H9T H9T H40 . H . . N 0 . . . 1 no no . . . . -27.665 . 7.568 . -9.296 . -13.078 -0.813 0.073 101 . 36159 9F0 H48 H48 H48 H41 . H . . N 0 . . . 1 no no . . . . -26.853 . 6.768 . -6.837 . -12.124 -2.283 1.707 102 . 36159 9F0 H9 H9 H9 H42 . H . . N 0 . . . 1 no no . . . . -26.704 . -4.271 . -1.064 . -0.360 -2.657 0.326 103 . 36159 9F0 H6 H6 H6 H43 . H . . N 0 . . . 1 no no . . . . -23.746 . -5.312 . -4.902 . 4.351 -1.253 -0.144 104 . 36159 9F0 H26 H26 H26 H44 . H . . N 0 . . . 1 no no . . . . -24.802 . -8.926 . -7.215 . 7.428 -4.261 -0.167 105 . 36159 9F0 H43 H43 H43 H45 . H . . N 0 . . . 1 no no . . . . -22.919 . -11.630 . -5.784 . 7.938 -7.414 2.701 106 . 36159 9F0 H9S H9S H9S H46 . H . . N 0 . . . 1 no no . . . . -22.869 . -14.225 . -5.040 . 9.600 -6.001 1.896 107 . 36159 9F0 H57 H57 H57 H47 . H . . N 0 . . . 1 no no . . . . -22.683 . -13.692 . -6.746 . 10.495 -7.438 2.393 108 . 36159 9F0 H9R H9R H9R H48 . H . . N 0 . . . 1 no no . . . . -25.246 . -14.637 . -5.333 . 11.244 -6.564 0.248 109 . 36159 9F0 H56 H56 H56 H49 . H . . N 0 . . . 1 no no . . . . -24.426 . -15.382 . -6.747 . 10.653 -8.214 0.143 110 . 36159 9F0 H9Q H9Q H9Q H50 . H . . N 0 . . . 1 no no . . . . -27.431 . -14.045 . -6.361 . 10.082 -7.795 -2.664 111 . 36159 9F0 H55 H55 H55 H51 . H . . N 0 . . . 1 no no . . . . -27.106 . -14.753 . -7.979 . 10.110 -8.789 -1.216 112 . 36159 9F0 H54 H54 H54 H52 . H . . N 0 . . . 1 no no . . . . -27.116 . -12.489 . -9.018 . 7.703 -8.008 -2.853 113 . 36159 9F0 H9P H9P H9P H53 . H . . N 0 . . . 1 no no . . . . -28.642 . -12.710 . -8.097 . 8.450 -9.601 -2.726 114 . 36159 9F0 H44 H44 H44 H54 . H . . N 0 . . . 1 no no . . . . -27.160 . -10.539 . -7.772 . 7.543 -9.863 -0.524 115 . 36159 9F0 H41 H41 H41 H55 . H . . N 0 . . . 1 no no . . . . -22.372 . -0.347 . 8.060 . -0.062 11.207 0.554 116 . 36159 9F0 H42 H42 H42 H56 . H . . N 0 . . . 1 no no . . . . -26.845 . -2.699 . 8.567 . 4.048 11.564 1.657 117 . 36159 9F0 H9Z H9Z H9Z H57 . H . . N 0 . . . 1 no no . . . . -23.699 . -12.170 . -4.454 . 8.583 -8.789 2.001 118 . 36159 9F0 H90 H90 H90 H58 . H . . N 0 . . . 1 no no . . . . -27.936 . -11.189 . -6.491 . 6.294 -9.135 -1.364 119 . 36159 9F0 H45 H45 H45 H59 . H . . N 0 . . . 1 no no . . . . -25.034 . -13.463 . -8.061 . 9.616 -5.891 -1.329 120 . 36159 9F0 H46 H46 H46 H60 . H . . N 0 . . . 1 no no . . . . -24.277 . 8.882 . -8.170 . -10.687 -2.908 -2.566 121 . 36159 9F0 H47 H47 H47 H61 . H . . N 0 . . . 1 no no . . . . -22.052 . 6.457 . -6.713 . -11.301 -5.079 1.366 122 . 36159 9F0 H92 H92 H92 H62 . H . . N 0 . . . 1 no no . . . . -26.878 . 5.766 . -8.126 . -11.036 -1.014 1.658 123 . 36159 9F0 H49 H49 H49 H63 . H . . N 0 . . . 1 no no . . . . -24.306 . -2.254 . 11.070 . 2.836 10.667 -2.610 124 . 36159 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 . 36159 9F0 2 . SING C59 C58 no N 2 . 36159 9F0 3 . SING C61 N46 no N 3 . 36159 9F0 4 . SING C61 C60 no N 4 . 36159 9F0 5 . SING N46 PT1 no N 5 . 36159 9F0 6 . SING C58 N48 no N 6 . 36159 9F0 7 . SING C60 N47 no N 7 . 36159 9F0 8 . SING C54 C55 no N 8 . 36159 9F0 9 . SING C54 N44 no N 9 . 36159 9F0 10 . SING N48 PT1 no N 10 . 36159 9F0 11 . SING PT1 N47 no N 11 . 36159 9F0 12 . SING PT1 N30 no N 12 . 36159 9F0 13 . SING C55 N45 no N 13 . 36159 9F0 14 . SING N44 PT3 no N 14 . 36159 9F0 15 . SING N45 PT3 no N 15 . 36159 9F0 16 . SING N45 C56 no N 16 . 36159 9F0 17 . DOUB C31 N30 yes N 17 . 36159 9F0 18 . SING C31 C32 yes N 18 . 36159 9F0 19 . SING N30 C29 yes N 19 . 36159 9F0 20 . DOUB C32 C22 yes N 20 . 36159 9F0 21 . SING PT3 N43 no N 21 . 36159 9F0 22 . SING PT3 N25 no N 22 . 36159 9F0 23 . SING C56 C57 no N 23 . 36159 9F0 24 . DOUB C26 C27 yes N 24 . 36159 9F0 25 . SING C26 N25 yes N 25 . 36159 9F0 26 . SING C57 N43 no N 26 . 36159 9F0 27 . SING C27 C20 yes N 27 . 36159 9F0 28 . DOUB N25 C24 yes N 28 . 36159 9F0 29 . DOUB C29 C28 yes N 29 . 36159 9F0 30 . SING C22 C28 yes N 30 . 36159 9F0 31 . SING C22 C12 no N 31 . 36159 9F0 32 . DOUB C13 C12 yes N 32 . 36159 9F0 33 . SING C13 C14 yes N 33 . 36159 9F0 34 . SING C20 C7 no N 34 . 36159 9F0 35 . DOUB C20 C23 yes N 35 . 36159 9F0 36 . SING C12 C11 yes N 36 . 36159 9F0 37 . SING C24 C23 yes N 37 . 36159 9F0 38 . DOUB C6 C7 yes N 38 . 36159 9F0 39 . SING C6 C5 yes N 39 . 36159 9F0 40 . SING C7 C8 yes N 40 . 36159 9F0 41 . DOUB C14 C4 yes N 41 . 36159 9F0 42 . DOUB C5 C3 yes N 42 . 36159 9F0 43 . DOUB C11 C10 yes N 43 . 36159 9F0 44 . SING C4 C10 yes N 44 . 36159 9F0 45 . SING C4 N1 no N 45 . 36159 9F0 46 . DOUB C8 C9 yes N 46 . 36159 9F0 47 . SING C3 C9 yes N 47 . 36159 9F0 48 . SING C3 N1 no N 48 . 36159 9F0 49 . SING N1 C2 no N 49 . 36159 9F0 50 . DOUB C2 C19 yes N 50 . 36159 9F0 51 . SING C2 C15 yes N 51 . 36159 9F0 52 . SING C19 C18 yes N 52 . 36159 9F0 53 . DOUB C15 C16 yes N 53 . 36159 9F0 54 . DOUB C18 C17 yes N 54 . 36159 9F0 55 . SING C16 C17 yes N 55 . 36159 9F0 56 . SING C17 C21 no N 56 . 36159 9F0 57 . DOUB C21 C33 yes N 57 . 36159 9F0 58 . SING C21 C37 yes N 58 . 36159 9F0 59 . SING C33 C34 yes N 59 . 36159 9F0 60 . DOUB C37 C36 yes N 60 . 36159 9F0 61 . DOUB C34 N35 yes N 61 . 36159 9F0 62 . SING C36 N35 yes N 62 . 36159 9F0 63 . SING N35 PT2 no N 63 . 36159 9F0 64 . SING N41 PT2 no N 64 . 36159 9F0 65 . SING N41 C50 no N 65 . 36159 9F0 66 . SING PT2 N42 no N 66 . 36159 9F0 67 . SING PT2 N49 no N 67 . 36159 9F0 68 . SING N42 C53 no N 68 . 36159 9F0 69 . SING C50 C51 no N 69 . 36159 9F0 70 . SING C53 C52 no N 70 . 36159 9F0 71 . SING N49 C51 no N 71 . 36159 9F0 72 . SING N49 C52 no N 72 . 36159 9F0 73 . SING C5 H5 no N 73 . 36159 9F0 74 . SING C8 H8 no N 74 . 36159 9F0 75 . SING C10 H10 no N 75 . 36159 9F0 76 . SING C14 H14 no N 76 . 36159 9F0 77 . SING C23 H23 no N 77 . 36159 9F0 78 . SING C24 H24 no N 78 . 36159 9F0 79 . SING C27 H27 no N 79 . 36159 9F0 80 . SING C28 H28 no N 80 . 36159 9F0 81 . SING C32 H32 no N 81 . 36159 9F0 82 . SING C34 H34 no N 82 . 36159 9F0 83 . SING N41 H9X no N 83 . 36159 9F0 84 . SING C50 H50 no N 84 . 36159 9F0 85 . SING C50 H9L no N 85 . 36159 9F0 86 . SING C51 H51 no N 86 . 36159 9F0 87 . SING C51 H9M no N 87 . 36159 9F0 88 . SING C52 H9N no N 88 . 36159 9F0 89 . SING C52 H52 no N 89 . 36159 9F0 90 . SING C53 H9O no N 90 . 36159 9F0 91 . SING C53 H53 no N 91 . 36159 9F0 92 . SING N42 H9Y no N 92 . 36159 9F0 93 . SING C36 H36 no N 93 . 36159 9F0 94 . SING C37 H37 no N 94 . 36159 9F0 95 . SING C33 H33 no N 95 . 36159 9F0 96 . SING C18 H18 no N 96 . 36159 9F0 97 . SING C19 H19 no N 97 . 36159 9F0 98 . SING C16 H16 no N 98 . 36159 9F0 99 . SING C15 H15 no N 99 . 36159 9F0 100 . SING C13 H13 no N 100 . 36159 9F0 101 . SING C11 H11 no N 101 . 36159 9F0 102 . SING C31 H31 no N 102 . 36159 9F0 103 . SING C29 H29 no N 103 . 36159 9F0 104 . SING N47 H91 no N 104 . 36159 9F0 105 . SING C60 H9V no N 105 . 36159 9F0 106 . SING C60 H60 no N 106 . 36159 9F0 107 . SING C61 H9W no N 107 . 36159 9F0 108 . SING C61 H61 no N 108 . 36159 9F0 109 . SING C59 H59 no N 109 . 36159 9F0 110 . SING C59 H9U no N 110 . 36159 9F0 111 . SING C58 H58 no N 111 . 36159 9F0 112 . SING C58 H9T no N 112 . 36159 9F0 113 . SING N48 H48 no N 113 . 36159 9F0 114 . SING C9 H9 no N 114 . 36159 9F0 115 . SING C6 H6 no N 115 . 36159 9F0 116 . SING C26 H26 no N 116 . 36159 9F0 117 . SING N43 H43 no N 117 . 36159 9F0 118 . SING C57 H9S no N 118 . 36159 9F0 119 . SING C57 H57 no N 119 . 36159 9F0 120 . SING C56 H9R no N 120 . 36159 9F0 121 . SING C56 H56 no N 121 . 36159 9F0 122 . SING C55 H9Q no N 122 . 36159 9F0 123 . SING C55 H55 no N 123 . 36159 9F0 124 . SING C54 H54 no N 124 . 36159 9F0 125 . SING C54 H9P no N 125 . 36159 9F0 126 . SING N44 H44 no N 126 . 36159 9F0 127 . SING N41 H41 no N 127 . 36159 9F0 128 . SING N42 H42 no N 128 . 36159 9F0 129 . SING N43 H9Z no N 129 . 36159 9F0 130 . SING N44 H90 no N 130 . 36159 9F0 131 . SING N45 H45 no N 131 . 36159 9F0 132 . SING N46 H46 no N 132 . 36159 9F0 133 . SING N47 H47 no N 133 . 36159 9F0 134 . SING N48 H92 no N 134 . 36159 9F0 135 . SING N49 H49 no N 135 . 36159 9F0 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36159 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mM G-quadruplex DNA (26-MER), 1.0 mM Pt-tripod, 70 mM potassium chloride, 25 mM potassium phosphate, 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 1.0 . . mM . . . . 36159 1 2 Pt-tripod 'natural abundance' 1 $assembly 2 $entity_9F0 . . 1.0 . . mM . . . . 36159 1 3 'potassium chloride' 'natural abundance' . . . . . salt 70 . . mM . . . . 36159 1 4 'potassium phosphate' 'natural abundance' . . . . . buffer 25 . . mM . . . . 36159 1 5 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36159 1 6 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36159 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 36159 _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 36159 1 pH 7.0 . pH 36159 1 pressure 1 . atm 36159 1 temperature 298 . K 36159 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 36159 _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 36159 2 pH 7.0 . pH 36159 2 pressure 1 . atm 36159 2 temperature 288 . K 36159 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36159 _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.' . . 36159 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 36159 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36159 _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 . . 36159 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 36159 2 'peak picking' 36159 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36159 _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' . . 36159 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 36159 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 36159 _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 . . 36159 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 36159 4 'structure calculation' 36159 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 36159 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVIII _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 36159 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVIII _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 36159 _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 AVIII . 600 . . . 36159 1 2 NMR_spectrometer_2 Bruker AVIII . 700 . . . 36159 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 36159 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 36159 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 36159 1 3 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 36159 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36159 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36159 1 6 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36159 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 36159 _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 . . . . . 36159 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 36159 _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' 1 $sample_1 anisotropic 36159 1 2 '2D 1H-1H TOCSY' 1 $sample_1 anisotropic 36159 1 3 '2D 1H-1H COSY' 1 $sample_1 anisotropic 36159 1 4 '2D 1H-1H NOESY' 1 $sample_1 anisotropic 36159 1 5 '2D 1H-1H TOCSY' 1 $sample_1 anisotropic 36159 1 6 '2D 1H-1H COSY' 1 $sample_1 anisotropic 36159 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 5.810 0.005 . . . . . . A 1 DA H1' . 36159 1 2 . 1 1 1 1 DA H2 H 1 7.767 0.004 . . . . . . A 1 DA H2 . 36159 1 3 . 1 1 1 1 DA H2' H 1 2.033 0.007 . . . . . . A 1 DA H2' . 36159 1 4 . 1 1 1 1 DA H2'' H 1 2.236 0.002 . . . . . . A 1 DA H2'' . 36159 1 5 . 1 1 1 1 DA H3' H 1 4.592 0.002 . . . . . . A 1 DA H3' . 36159 1 6 . 1 1 1 1 DA H4' H 1 4.000 0.003 . . . . . . A 1 DA H4' . 36159 1 7 . 1 1 1 1 DA H5' H 1 3.906 0.003 . . . . . . A 1 DA H5' . 36159 1 8 . 1 1 1 1 DA H5'' H 1 3.512 0.003 . . . . . . A 1 DA H5'' . 36159 1 9 . 1 1 1 1 DA H8 H 1 7.696 0.005 . . . . . . A 1 DA H8 . 36159 1 10 . 1 1 2 2 DA H1' H 1 5.627 0.005 . . . . . . A 2 DA H1' . 36159 1 11 . 1 1 2 2 DA H2 H 1 7.597 0.006 . . . . . . A 2 DA H2 . 36159 1 12 . 1 1 2 2 DA H2' H 1 2.238 0.004 . . . . . . A 2 DA H2' . 36159 1 13 . 1 1 2 2 DA H2'' H 1 2.238 0.004 . . . . . . A 2 DA H2'' . 36159 1 14 . 1 1 2 2 DA H3' H 1 4.746 0.003 . . . . . . A 2 DA H3' . 36159 1 15 . 1 1 2 2 DA H4' H 1 4.170 0.005 . . . . . . A 2 DA H4' . 36159 1 16 . 1 1 2 2 DA H5' H 1 3.841 0.003 . . . . . . A 2 DA H5' . 36159 1 17 . 1 1 2 2 DA H5'' H 1 4.119 0.003 . . . . . . A 2 DA H5'' . 36159 1 18 . 1 1 2 2 DA H8 H 1 7.788 0.004 . . . . . . A 2 DA H8 . 36159 1 19 . 1 1 3 3 DA H1' H 1 5.725 0.005 . . . . . . A 3 DA H1' . 36159 1 20 . 1 1 3 3 DA H2 H 1 7.496 0.004 . . . . . . A 3 DA H2 . 36159 1 21 . 1 1 3 3 DA H2' H 1 2.288 0.005 . . . . . . A 3 DA H2' . 36159 1 22 . 1 1 3 3 DA H2'' H 1 2.144 0.004 . . . . . . A 3 DA H2'' . 36159 1 23 . 1 1 3 3 DA H3' H 1 4.939 0.009 . . . . . . A 3 DA H3' . 36159 1 24 . 1 1 3 3 DA H4' H 1 4.290 0.005 . . . . . . A 3 DA H4' . 36159 1 25 . 1 1 3 3 DA H5' H 1 4.123 0.004 . . . . . . A 3 DA H5' . 36159 1 26 . 1 1 3 3 DA H5'' H 1 4.123 0.004 . . . . . . A 3 DA H5'' . 36159 1 27 . 1 1 3 3 DA H8 H 1 7.560 0.005 . . . . . . A 3 DA H8 . 36159 1 28 . 1 1 4 4 DG H1 H 1 11.355 0.005 . . . . . . A 4 DG H1 . 36159 1 29 . 1 1 4 4 DG H1' H 1 4.912 0.006 . . . . . . A 4 DG H1' . 36159 1 30 . 1 1 4 4 DG H2' H 1 3.145 0.003 . . . . . . A 4 DG H2' . 36159 1 31 . 1 1 4 4 DG H2'' H 1 2.536 0.000 . . . . . . A 4 DG H2'' . 36159 1 32 . 1 1 4 4 DG H3' H 1 4.602 0.003 . . . . . . A 4 DG H3' . 36159 1 33 . 1 1 4 4 DG H4' H 1 3.988 0.001 . . . . . . A 4 DG H4' . 36159 1 34 . 1 1 4 4 DG H5' H 1 3.681 0.004 . . . . . . A 4 DG H5' . 36159 1 35 . 1 1 4 4 DG H5'' H 1 3.440 0.004 . . . . . . A 4 DG H5'' . 36159 1 36 . 1 1 4 4 DG H8 H 1 6.887 0.002 . . . . . . A 4 DG H8 . 36159 1 37 . 1 1 4 4 DG H21 H 1 7.190 0.002 . . . . . . A 4 DG H21 . 36159 1 38 . 1 1 5 5 DG H1 H 1 11.533 0.001 . . . . . . A 5 DG H1 . 36159 1 39 . 1 1 5 5 DG H1' H 1 5.501 0.003 . . . . . . A 5 DG H1' . 36159 1 40 . 1 1 5 5 DG H2' H 1 2.438 0.003 . . . . . . A 5 DG H2' . 36159 1 41 . 1 1 5 5 DG H2'' H 1 2.519 0.002 . . . . . . A 5 DG H2'' . 36159 1 42 . 1 1 5 5 DG H3' H 1 4.832 0.002 . . . . . . A 5 DG H3' . 36159 1 43 . 1 1 5 5 DG H4' H 1 4.069 0.005 . . . . . . A 5 DG H4' . 36159 1 44 . 1 1 5 5 DG H5' H 1 3.496 0.001 . . . . . . A 5 DG H5' . 36159 1 45 . 1 1 5 5 DG H5'' H 1 3.982 0.006 . . . . . . A 5 DG H5'' . 36159 1 46 . 1 1 5 5 DG H8 H 1 7.679 0.005 . . . . . . A 5 DG H8 . 36159 1 47 . 1 1 5 5 DG H21 H 1 6.542 0.000 . . . . . . A 5 DG H21 . 36159 1 48 . 1 1 5 5 DG H22 H 1 9.740 0.000 . . . . . . A 5 DG H22 . 36159 1 49 . 1 1 6 6 DG H1 H 1 10.915 0.005 . . . . . . A 6 DG H1 . 36159 1 50 . 1 1 6 6 DG H1' H 1 6.229 0.009 . . . . . . A 6 DG H1' . 36159 1 51 . 1 1 6 6 DG H2' H 1 2.412 0.003 . . . . . . A 6 DG H2' . 36159 1 52 . 1 1 6 6 DG H2'' H 1 2.471 0.003 . . . . . . A 6 DG H2'' . 36159 1 53 . 1 1 6 6 DG H3' H 1 5.011 0.002 . . . . . . A 6 DG H3' . 36159 1 54 . 1 1 6 6 DG H4' H 1 4.075 0.000 . . . . . . A 6 DG H4' . 36159 1 55 . 1 1 6 6 DG H5' H 1 4.007 0.000 . . . . . . A 6 DG H5' . 36159 1 56 . 1 1 6 6 DG H5'' H 1 4.007 0.000 . . . . . . A 6 DG H5'' . 36159 1 57 . 1 1 6 6 DG H8 H 1 7.611 0.004 . . . . . . A 6 DG H8 . 36159 1 58 . 1 1 6 6 DG H21 H 1 7.510 0.004 . . . . . . A 6 DG H21 . 36159 1 59 . 1 1 7 7 DT H1' H 1 6.376 0.004 . . . . . . A 7 DT H1' . 36159 1 60 . 1 1 7 7 DT H2' H 1 2.256 0.000 . . . . . . A 7 DT H2' . 36159 1 61 . 1 1 7 7 DT H2'' H 1 2.537 0.005 . . . . . . A 7 DT H2'' . 36159 1 62 . 1 1 7 7 DT H3' H 1 4.754 0.004 . . . . . . A 7 DT H3' . 36159 1 63 . 1 1 7 7 DT H4' H 1 4.460 0.000 . . . . . . A 7 DT H4' . 36159 1 64 . 1 1 7 7 DT H5' H 1 4.223 0.002 . . . . . . A 7 DT H5' . 36159 1 65 . 1 1 7 7 DT H5'' H 1 4.047 0.000 . . . . . . A 7 DT H5'' . 36159 1 66 . 1 1 7 7 DT H6 H 1 7.791 0.004 . . . . . . A 7 DT H6 . 36159 1 67 . 1 1 7 7 DT H71 H 1 1.927 0.004 . . . . . . A 7 DT H71 . 36159 1 68 . 1 1 7 7 DT H72 H 1 1.927 0.004 . . . . . . A 7 DT H72 . 36159 1 69 . 1 1 7 7 DT H73 H 1 1.927 0.004 . . . . . . A 7 DT H73 . 36159 1 70 . 1 1 8 8 DT H1' H 1 6.597 0.002 . . . . . . A 8 DT H1' . 36159 1 71 . 1 1 8 8 DT H2' H 1 2.555 0.002 . . . . . . A 8 DT H2' . 36159 1 72 . 1 1 8 8 DT H2'' H 1 2.555 0.002 . . . . . . A 8 DT H2'' . 36159 1 73 . 1 1 8 8 DT H3' H 1 5.043 0.003 . . . . . . A 8 DT H3' . 36159 1 74 . 1 1 8 8 DT H4' H 1 4.611 0.001 . . . . . . A 8 DT H4' . 36159 1 75 . 1 1 8 8 DT H5' H 1 4.225 0.002 . . . . . . A 8 DT H5' . 36159 1 76 . 1 1 8 8 DT H5'' H 1 4.058 0.005 . . . . . . A 8 DT H5'' . 36159 1 77 . 1 1 8 8 DT H6 H 1 7.912 0.003 . . . . . . A 8 DT H6 . 36159 1 78 . 1 1 8 8 DT H71 H 1 2.062 0.002 . . . . . . A 8 DT H71 . 36159 1 79 . 1 1 8 8 DT H72 H 1 2.062 0.002 . . . . . . A 8 DT H72 . 36159 1 80 . 1 1 8 8 DT H73 H 1 2.062 0.002 . . . . . . A 8 DT H73 . 36159 1 81 . 1 1 9 9 DA H1' H 1 6.271 0.005 . . . . . . A 9 DA H1' . 36159 1 82 . 1 1 9 9 DA H2 H 1 7.955 0.005 . . . . . . A 9 DA H2 . 36159 1 83 . 1 1 9 9 DA H2' H 1 2.172 0.000 . . . . . . A 9 DA H2' . 36159 1 84 . 1 1 9 9 DA H2'' H 1 2.241 0.005 . . . . . . A 9 DA H2'' . 36159 1 85 . 1 1 9 9 DA H3' H 1 4.797 0.003 . . . . . . A 9 DA H3' . 36159 1 86 . 1 1 9 9 DA H4' H 1 4.485 0.000 . . . . . . A 9 DA H4' . 36159 1 87 . 1 1 9 9 DA H5' H 1 4.112 0.001 . . . . . . A 9 DA H5' . 36159 1 88 . 1 1 9 9 DA H5'' H 1 4.112 0.001 . . . . . . A 9 DA H5'' . 36159 1 89 . 1 1 9 9 DA H8 H 1 8.151 0.005 . . . . . . A 9 DA H8 . 36159 1 90 . 1 1 10 10 DG H1 H 1 11.894 0.004 . . . . . . A 10 DG H1 . 36159 1 91 . 1 1 10 10 DG H1' H 1 5.761 0.006 . . . . . . A 10 DG H1' . 36159 1 92 . 1 1 10 10 DG H2' H 1 2.777 0.005 . . . . . . A 10 DG H2' . 36159 1 93 . 1 1 10 10 DG H2'' H 1 3.290 0.003 . . . . . . A 10 DG H2'' . 36159 1 94 . 1 1 10 10 DG H3' H 1 4.741 0.015 . . . . . . A 10 DG H3' . 36159 1 95 . 1 1 10 10 DG H4' H 1 4.282 0.000 . . . . . . A 10 DG H4' . 36159 1 96 . 1 1 10 10 DG H5' H 1 3.962 0.006 . . . . . . A 10 DG H5' . 36159 1 97 . 1 1 10 10 DG H5'' H 1 4.184 0.001 . . . . . . A 10 DG H5'' . 36159 1 98 . 1 1 10 10 DG H8 H 1 7.496 0.003 . . . . . . A 10 DG H8 . 36159 1 99 . 1 1 10 10 DG H21 H 1 6.549 0.003 . . . . . . A 10 DG H21 . 36159 1 100 . 1 1 11 11 DG H1 H 1 12.011 0.002 . . . . . . A 11 DG H1 . 36159 1 101 . 1 1 11 11 DG H1' H 1 5.582 0.003 . . . . . . A 11 DG H1' . 36159 1 102 . 1 1 11 11 DG H2' H 1 2.436 0.004 . . . . . . A 11 DG H2' . 36159 1 103 . 1 1 11 11 DG H2'' H 1 2.537 0.001 . . . . . . A 11 DG H2'' . 36159 1 104 . 1 1 11 11 DG H3' H 1 4.922 0.000 . . . . . . A 11 DG H3' . 36159 1 105 . 1 1 11 11 DG H4' H 1 4.292 0.003 . . . . . . A 11 DG H4' . 36159 1 106 . 1 1 11 11 DG H5' H 1 4.184 0.006 . . . . . . A 11 DG H5' . 36159 1 107 . 1 1 11 11 DG H5'' H 1 4.184 0.006 . . . . . . A 11 DG H5'' . 36159 1 108 . 1 1 11 11 DG H8 H 1 7.789 0.004 . . . . . . A 11 DG H8 . 36159 1 109 . 1 1 11 11 DG H21 H 1 5.974 0.000 . . . . . . A 11 DG H21 . 36159 1 110 . 1 1 11 11 DG H22 H 1 9.961 0.000 . . . . . . A 11 DG H22 . 36159 1 111 . 1 1 12 12 DG H1 H 1 11.269 0.002 . . . . . . A 12 DG H1 . 36159 1 112 . 1 1 12 12 DG H1' H 1 6.212 0.005 . . . . . . A 12 DG H1' . 36159 1 113 . 1 1 12 12 DG H2' H 1 2.572 0.003 . . . . . . A 12 DG H2' . 36159 1 114 . 1 1 12 12 DG H2'' H 1 2.515 0.003 . . . . . . A 12 DG H2'' . 36159 1 115 . 1 1 12 12 DG H3' H 1 4.973 0.004 . . . . . . A 12 DG H3' . 36159 1 116 . 1 1 12 12 DG H4' H 1 4.463 0.002 . . . . . . A 12 DG H4' . 36159 1 117 . 1 1 12 12 DG H5' H 1 4.149 0.009 . . . . . . A 12 DG H5' . 36159 1 118 . 1 1 12 12 DG H5'' H 1 4.200 0.005 . . . . . . A 12 DG H5'' . 36159 1 119 . 1 1 12 12 DG H8 H 1 7.809 0.005 . . . . . . A 12 DG H8 . 36159 1 120 . 1 1 12 12 DG H21 H 1 7.849 0.005 . . . . . . A 12 DG H21 . 36159 1 121 . 1 1 13 13 DT H1' H 1 6.159 0.005 . . . . . . A 13 DT H1' . 36159 1 122 . 1 1 13 13 DT H2' H 1 2.295 0.007 . . . . . . A 13 DT H2' . 36159 1 123 . 1 1 13 13 DT H2'' H 1 2.409 0.006 . . . . . . A 13 DT H2'' . 36159 1 124 . 1 1 13 13 DT H3' H 1 4.655 0.003 . . . . . . A 13 DT H3' . 36159 1 125 . 1 1 13 13 DT H4' H 1 4.140 0.001 . . . . . . A 13 DT H4' . 36159 1 126 . 1 1 13 13 DT H5' H 1 4.004 0.000 . . . . . . A 13 DT H5' . 36159 1 127 . 1 1 13 13 DT H5'' H 1 4.095 0.000 . . . . . . A 13 DT H5'' . 36159 1 128 . 1 1 13 13 DT H6 H 1 7.488 0.003 . . . . . . A 13 DT H6 . 36159 1 129 . 1 1 13 13 DT H71 H 1 1.795 0.000 . . . . . . A 13 DT H71 . 36159 1 130 . 1 1 13 13 DT H72 H 1 1.795 0.000 . . . . . . A 13 DT H72 . 36159 1 131 . 1 1 13 13 DT H73 H 1 1.795 0.000 . . . . . . A 13 DT H73 . 36159 1 132 . 1 1 14 14 DT H1' H 1 5.267 0.000 . . . . . . A 14 DT H1' . 36159 1 133 . 1 1 14 14 DT H2' H 1 1.259 0.006 . . . . . . A 14 DT H2' . 36159 1 134 . 1 1 14 14 DT H2'' H 1 2.060 0.002 . . . . . . A 14 DT H2'' . 36159 1 135 . 1 1 14 14 DT H3' H 1 4.420 0.001 . . . . . . A 14 DT H3' . 36159 1 136 . 1 1 14 14 DT H4' H 1 3.902 0.001 . . . . . . A 14 DT H4' . 36159 1 137 . 1 1 14 14 DT H5' H 1 3.512 0.000 . . . . . . A 14 DT H5' . 36159 1 138 . 1 1 14 14 DT H5'' H 1 3.725 0.000 . . . . . . A 14 DT H5'' . 36159 1 139 . 1 1 14 14 DT H6 H 1 6.589 0.004 . . . . . . A 14 DT H6 . 36159 1 140 . 1 1 14 14 DT H71 H 1 1.233 0.002 . . . . . . A 14 DT H71 . 36159 1 141 . 1 1 14 14 DT H72 H 1 1.233 0.002 . . . . . . A 14 DT H72 . 36159 1 142 . 1 1 14 14 DT H73 H 1 1.233 0.002 . . . . . . A 14 DT H73 . 36159 1 143 . 1 1 15 15 DA H1' H 1 6.070 0.005 . . . . . . A 15 DA H1' . 36159 1 144 . 1 1 15 15 DA H2' H 1 2.167 0.001 . . . . . . A 15 DA H2' . 36159 1 145 . 1 1 15 15 DA H2'' H 1 2.456 0.000 . . . . . . A 15 DA H2'' . 36159 1 146 . 1 1 15 15 DA H3' H 1 4.590 0.004 . . . . . . A 15 DA H3' . 36159 1 147 . 1 1 15 15 DA H4' H 1 3.929 0.006 . . . . . . A 15 DA H4' . 36159 1 148 . 1 1 15 15 DA H5' H 1 2.793 0.001 . . . . . . A 15 DA H5' . 36159 1 149 . 1 1 15 15 DA H5'' H 1 3.273 0.001 . . . . . . A 15 DA H5'' . 36159 1 150 . 1 1 15 15 DA H8 H 1 7.668 0.002 . . . . . . A 15 DA H8 . 36159 1 151 . 1 1 16 16 DG H1 H 1 11.133 0.004 . . . . . . A 16 DG H1 . 36159 1 152 . 1 1 16 16 DG H1' H 1 5.971 0.000 . . . . . . A 16 DG H1' . 36159 1 153 . 1 1 16 16 DG H2' H 1 3.403 0.000 . . . . . . A 16 DG H2' . 36159 1 154 . 1 1 16 16 DG H2'' H 1 2.886 0.000 . . . . . . A 16 DG H2'' . 36159 1 155 . 1 1 16 16 DG H3' H 1 4.766 0.002 . . . . . . A 16 DG H3' . 36159 1 156 . 1 1 16 16 DG H4' H 1 4.367 0.000 . . . . . . A 16 DG H4' . 36159 1 157 . 1 1 16 16 DG H5' H 1 4.190 0.000 . . . . . . A 16 DG H5' . 36159 1 158 . 1 1 16 16 DG H5'' H 1 4.265 0.000 . . . . . . A 16 DG H5'' . 36159 1 159 . 1 1 16 16 DG H8 H 1 7.203 0.001 . . . . . . A 16 DG H8 . 36159 1 160 . 1 1 16 16 DG H21 H 1 7.163 0.001 . . . . . . A 16 DG H21 . 36159 1 161 . 1 1 17 17 DG H1 H 1 10.995 0.003 . . . . . . A 17 DG H1 . 36159 1 162 . 1 1 17 17 DG H1' H 1 5.687 0.006 . . . . . . A 17 DG H1' . 36159 1 163 . 1 1 17 17 DG H2' H 1 2.356 0.004 . . . . . . A 17 DG H2' . 36159 1 164 . 1 1 17 17 DG H2'' H 1 2.356 0.004 . . . . . . A 17 DG H2'' . 36159 1 165 . 1 1 17 17 DG H3' H 1 4.914 0.006 . . . . . . A 17 DG H3' . 36159 1 166 . 1 1 17 17 DG H4' H 1 4.130 0.000 . . . . . . A 17 DG H4' . 36159 1 167 . 1 1 17 17 DG H5' H 1 4.095 0.000 . . . . . . A 17 DG H5' . 36159 1 168 . 1 1 17 17 DG H5'' H 1 4.184 0.000 . . . . . . A 17 DG H5'' . 36159 1 169 . 1 1 17 17 DG H8 H 1 7.282 0.003 . . . . . . A 17 DG H8 . 36159 1 170 . 1 1 17 17 DG H21 H 1 6.464 0.000 . . . . . . A 17 DG H21 . 36159 1 171 . 1 1 17 17 DG H22 H 1 8.641 0.000 . . . . . . A 17 DG H22 . 36159 1 172 . 1 1 18 18 DG H1 H 1 11.506 0.004 . . . . . . A 18 DG H1 . 36159 1 173 . 1 1 18 18 DG H1' H 1 6.014 0.002 . . . . . . A 18 DG H1' . 36159 1 174 . 1 1 18 18 DG H2' H 1 2.654 0.003 . . . . . . A 18 DG H2' . 36159 1 175 . 1 1 18 18 DG H2'' H 1 2.654 0.003 . . . . . . A 18 DG H2'' . 36159 1 176 . 1 1 18 18 DG H3' H 1 5.108 0.001 . . . . . . A 18 DG H3' . 36159 1 177 . 1 1 18 18 DG H4' H 1 4.396 0.004 . . . . . . A 18 DG H4' . 36159 1 178 . 1 1 18 18 DG H5' H 1 4.268 0.000 . . . . . . A 18 DG H5' . 36159 1 179 . 1 1 18 18 DG H5'' H 1 4.170 0.000 . . . . . . A 18 DG H5'' . 36159 1 180 . 1 1 18 18 DG H8 H 1 7.695 0.003 . . . . . . A 18 DG H8 . 36159 1 181 . 1 1 19 19 DT H1' H 1 6.320 0.004 . . . . . . A 19 DT H1' . 36159 1 182 . 1 1 19 19 DT H2' H 1 2.358 0.006 . . . . . . A 19 DT H2' . 36159 1 183 . 1 1 19 19 DT H2'' H 1 2.488 0.006 . . . . . . A 19 DT H2'' . 36159 1 184 . 1 1 19 19 DT H3' H 1 4.905 0.004 . . . . . . A 19 DT H3' . 36159 1 185 . 1 1 19 19 DT H4' H 1 4.378 0.003 . . . . . . A 19 DT H4' . 36159 1 186 . 1 1 19 19 DT H5' H 1 4.159 0.002 . . . . . . A 19 DT H5' . 36159 1 187 . 1 1 19 19 DT H5'' H 1 4.255 0.006 . . . . . . A 19 DT H5'' . 36159 1 188 . 1 1 19 19 DT H6 H 1 7.793 0.004 . . . . . . A 19 DT H6 . 36159 1 189 . 1 1 19 19 DT H71 H 1 1.904 0.005 . . . . . . A 19 DT H71 . 36159 1 190 . 1 1 19 19 DT H72 H 1 1.904 0.005 . . . . . . A 19 DT H72 . 36159 1 191 . 1 1 19 19 DT H73 H 1 1.904 0.005 . . . . . . A 19 DT H73 . 36159 1 192 . 1 1 20 20 DT H1' H 1 5.820 0.005 . . . . . . A 20 DT H1' . 36159 1 193 . 1 1 20 20 DT H2' H 1 0.750 0.002 . . . . . . A 20 DT H2' . 36159 1 194 . 1 1 20 20 DT H2'' H 1 1.580 0.005 . . . . . . A 20 DT H2'' . 36159 1 195 . 1 1 20 20 DT H3' H 1 4.574 0.001 . . . . . . A 20 DT H3' . 36159 1 196 . 1 1 20 20 DT H4' H 1 4.073 0.007 . . . . . . A 20 DT H4' . 36159 1 197 . 1 1 20 20 DT H5' H 1 3.870 0.001 . . . . . . A 20 DT H5' . 36159 1 198 . 1 1 20 20 DT H5'' H 1 3.870 0.001 . . . . . . A 20 DT H5'' . 36159 1 199 . 1 1 20 20 DT H6 H 1 6.780 0.003 . . . . . . A 20 DT H6 . 36159 1 200 . 1 1 20 20 DT H71 H 1 1.012 0.005 . . . . . . A 20 DT H71 . 36159 1 201 . 1 1 20 20 DT H72 H 1 1.012 0.005 . . . . . . A 20 DT H72 . 36159 1 202 . 1 1 20 20 DT H73 H 1 1.012 0.005 . . . . . . A 20 DT H73 . 36159 1 203 . 1 1 21 21 DA H1' H 1 6.027 0.006 . . . . . . A 21 DA H1' . 36159 1 204 . 1 1 21 21 DA H2 H 1 7.455 0.004 . . . . . . A 21 DA H2 . 36159 1 205 . 1 1 21 21 DA H2' H 1 2.664 0.004 . . . . . . A 21 DA H2' . 36159 1 206 . 1 1 21 21 DA H2'' H 1 2.871 0.008 . . . . . . A 21 DA H2'' . 36159 1 207 . 1 1 21 21 DA H3' H 1 4.971 0.006 . . . . . . A 21 DA H3' . 36159 1 208 . 1 1 21 21 DA H4' H 1 4.335 0.007 . . . . . . A 21 DA H4' . 36159 1 209 . 1 1 21 21 DA H5' H 1 3.731 0.003 . . . . . . A 21 DA H5' . 36159 1 210 . 1 1 21 21 DA H5'' H 1 3.978 0.005 . . . . . . A 21 DA H5'' . 36159 1 211 . 1 1 21 21 DA H8 H 1 7.978 0.002 . . . . . . A 21 DA H8 . 36159 1 212 . 1 1 22 22 DG H1 H 1 10.998 0.005 . . . . . . A 22 DG H1 . 36159 1 213 . 1 1 22 22 DG H1' H 1 5.861 0.006 . . . . . . A 22 DG H1' . 36159 1 214 . 1 1 22 22 DG H2' H 1 2.809 0.006 . . . . . . A 22 DG H2' . 36159 1 215 . 1 1 22 22 DG H2'' H 1 3.410 0.003 . . . . . . A 22 DG H2'' . 36159 1 216 . 1 1 22 22 DG H3' H 1 4.916 0.003 . . . . . . A 22 DG H3' . 36159 1 217 . 1 1 22 22 DG H4' H 1 4.575 0.000 . . . . . . A 22 DG H4' . 36159 1 218 . 1 1 22 22 DG H5' H 1 4.094 0.005 . . . . . . A 22 DG H5' . 36159 1 219 . 1 1 22 22 DG H5'' H 1 4.146 0.001 . . . . . . A 22 DG H5'' . 36159 1 220 . 1 1 22 22 DG H8 H 1 6.821 0.003 . . . . . . A 22 DG H8 . 36159 1 221 . 1 1 22 22 DG H21 H 1 7.059 0.003 . . . . . . A 22 DG H21 . 36159 1 222 . 1 1 23 23 DG H1 H 1 11.334 0.004 . . . . . . A 23 DG H1 . 36159 1 223 . 1 1 23 23 DG H1' H 1 5.662 0.002 . . . . . . A 23 DG H1' . 36159 1 224 . 1 1 23 23 DG H2' H 1 2.493 0.006 . . . . . . A 23 DG H2' . 36159 1 225 . 1 1 23 23 DG H2'' H 1 2.566 0.005 . . . . . . A 23 DG H2'' . 36159 1 226 . 1 1 23 23 DG H3' H 1 4.938 0.003 . . . . . . A 23 DG H3' . 36159 1 227 . 1 1 23 23 DG H4' H 1 4.328 0.001 . . . . . . A 23 DG H4' . 36159 1 228 . 1 1 23 23 DG H5' H 1 4.126 0.000 . . . . . . A 23 DG H5' . 36159 1 229 . 1 1 23 23 DG H5'' H 1 4.126 0.000 . . . . . . A 23 DG H5'' . 36159 1 230 . 1 1 23 23 DG H8 H 1 7.835 0.004 . . . . . . A 23 DG H8 . 36159 1 231 . 1 1 23 23 DG H21 H 1 5.819 0.000 . . . . . . A 23 DG H21 . 36159 1 232 . 1 1 23 23 DG H22 H 1 9.449 0.000 . . . . . . A 23 DG H22 . 36159 1 233 . 1 1 24 24 DG H1 H 1 10.588 0.004 . . . . . . A 24 DG H1 . 36159 1 234 . 1 1 24 24 DG H1' H 1 5.758 0.003 . . . . . . A 24 DG H1' . 36159 1 235 . 1 1 24 24 DG H2' H 1 1.981 0.003 . . . . . . A 24 DG H2' . 36159 1 236 . 1 1 24 24 DG H2'' H 1 2.359 0.005 . . . . . . A 24 DG H2'' . 36159 1 237 . 1 1 24 24 DG H3' H 1 4.802 0.002 . . . . . . A 24 DG H3' . 36159 1 238 . 1 1 24 24 DG H4' H 1 4.276 0.000 . . . . . . A 24 DG H4' . 36159 1 239 . 1 1 24 24 DG H5' H 1 4.123 0.000 . . . . . . A 24 DG H5' . 36159 1 240 . 1 1 24 24 DG H5'' H 1 4.123 0.000 . . . . . . A 24 DG H5'' . 36159 1 241 . 1 1 24 24 DG H8 H 1 7.231 0.001 . . . . . . A 24 DG H8 . 36159 1 242 . 1 1 24 24 DG H21 H 1 7.091 0.001 . . . . . . A 24 DG H21 . 36159 1 243 . 1 1 25 25 DA H1' H 1 5.900 0.006 . . . . . . A 25 DA H1' . 36159 1 244 . 1 1 25 25 DA H2 H 1 7.437 0.005 . . . . . . A 25 DA H2 . 36159 1 245 . 1 1 25 25 DA H2' H 1 2.420 0.007 . . . . . . A 25 DA H2' . 36159 1 246 . 1 1 25 25 DA H2'' H 1 2.420 0.007 . . . . . . A 25 DA H2'' . 36159 1 247 . 1 1 25 25 DA H3' H 1 4.835 0.004 . . . . . . A 25 DA H3' . 36159 1 248 . 1 1 25 25 DA H4' H 1 4.177 0.004 . . . . . . A 25 DA H4' . 36159 1 249 . 1 1 25 25 DA H5' H 1 3.990 0.006 . . . . . . A 25 DA H5' . 36159 1 250 . 1 1 25 25 DA H5'' H 1 4.020 0.006 . . . . . . A 25 DA H5'' . 36159 1 251 . 1 1 25 25 DA H8 H 1 7.694 0.005 . . . . . . A 25 DA H8 . 36159 1 252 . 1 1 26 26 DA H1' H 1 6.125 0.004 . . . . . . A 26 DA H1' . 36159 1 253 . 1 1 26 26 DA H2 H 1 6.954 0.004 . . . . . . A 26 DA H2 . 36159 1 254 . 1 1 26 26 DA H2' H 1 2.559 0.002 . . . . . . A 26 DA H2' . 36159 1 255 . 1 1 26 26 DA H2'' H 1 2.368 0.002 . . . . . . A 26 DA H2'' . 36159 1 256 . 1 1 26 26 DA H3' H 1 4.551 0.000 . . . . . . A 26 DA H3' . 36159 1 257 . 1 1 26 26 DA H4' H 1 4.092 0.001 . . . . . . A 26 DA H4' . 36159 1 258 . 1 1 26 26 DA H5' H 1 4.008 0.005 . . . . . . A 26 DA H5' . 36159 1 259 . 1 1 26 26 DA H5'' H 1 4.008 0.005 . . . . . . A 26 DA H5'' . 36159 1 260 . 1 1 26 26 DA H8 H 1 8.075 0.001 . . . . . . A 26 DA H8 . 36159 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 36159 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.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 Volume Data Height P/H1a-P/H1b 7.057 7.672 -4.73e+010 ga 355857 P/H1a-P/H1c' 7.069 7.728 -1.16e+009 ga 202319 P/H1a-P/H2b 7.067 7.199 1.40e+008 ga 632226 P/H1a-A3b/H2 7.068 7.497 9.23e+006 ga 313451 P/H1a-A9b/H2 7.069 7.962 6.42e+006 ga 179517 P/H1a-A21b/H2 7.068 7.456 1.20e+007 ga 439261 P/H1a'-P/H1b' 7.054 7.673 4.99e+010 ga 355857 P/H1c-P/H1d 7.696 8.687 8.53e+006 ga 276450 P/H1c-P/H2d 7.695 8.366 1.22e+007 ga 314319 P/H1c-P/H2d' 7.707 8.433 1.00e+008 ga 137688 P/H1c-P/H3d 7.696 7.990 1.08e+007 ga 623752 P/H1c-T8b/H6 7.695 7.913 2.06e+008 ga 313598 P/H1c-A9b/H8 7.697 8.154 2.83e+006 ga 203912 P/H1c-A21b/H2 7.697 7.456 1.51e+008 ga 473864 P/H1c'-P/H1d' 7.744 8.664 1.48e+006 ga 177990 P/H1c'-P/H2d' 7.749 8.427 -3.25e+007 ga 121222 P/H1c'-G4b/H2' 7.739 3.150 9.97e+006 ga 38960 P/H1c'-T7b/H1' 7.735 6.376 5.23e+006 ga 101966 P/H1c'-A9b/H1' 7.737 6.277 1.41e+007 ga 90280 P/H1c'-G10b/H2'' 7.738 3.289 1.23e+007 ga 58453 P/H1d-A3b/H2' 8.677 2.292 3.84e+006 ga 32183 P/H1d-A9b/H8 8.685 8.156 1.36e+007 ga 107578 P/H1d-G10b/H2'' 8.676 3.297 1.18e+006 ga 28195 P/H1d-G10b/H8 8.686 7.506 7.32e+005 ga 186776 P/H1d-A21b/H1' 8.676 6.031 3.45e+006 ga 31146 P/H1d'-A9b/H2'' 8.669 2.235 1.52e+005 ga 35634 P/H1d'-G10b/H8 8.662 7.504 3.73e+006 ga 148525 P/H1m1-P/H1d 5.764 8.683 1.91e+007 ga 109160 P/H1m1-P/H3d 5.760 7.991 2.15e+007 ga 162609 P/H1m2-P/H1d 6.013 8.683 6.39e+006 ga 60033 P/H1m2-A9b/H8 6.008 8.151 5.52e+006 ga 76189 P/H2a-P/H1a 6.491 7.068 4.11e+007 ga 629546 P/H2a-P/H1b 6.491 7.673 6.86e+007 ga 278562 P/H2a-P/H1c 6.491 7.697 6.14e+006 ga 250721 P/H2a-P/H2b 6.491 7.198 3.20e+007 ga 311792 P/H2a-P/H2c 6.491 7.280 -3.49e+006 ga 191356 P/H2a-P/H3b 6.492 6.660 6.01e+006 ga 234490 P/H2a-A3b/H2 6.490 7.499 6.34e+006 ga 275800 P/H2a-A9b/H2 6.489 7.958 5.34e+006 ga 157704 P/H2a'-P/H1a' 6.492 7.044 -1.10e+007 ga 416715 P/H2a'-P/H2b' 6.493 7.198 3.59e+007 ga 311792 P/H2a'-P/H3b' 6.492 6.606 5.21e+007 ga 240497 P/H2a'-p/H3c 6.492 6.825 4.53e+007 ga 211196 P/H2a'-A21b/H2 6.492 7.457 4.65e+006 ga 400656 P/H2b-P/H1b 7.199 7.673 2.81e+007 ga 663403 P/H2b-P/H1c 7.198 7.697 1.39e+007 ga 675627 P/H2b-P/H1d 7.208 8.682 7.37e+006 ga 138112 P/H2b-P/H2d 7.189 8.364 6.24e+007 ga 172274 P/H2b-P/H3d 7.197 7.989 2.91e+007 ga 185454 P/H2b-A9b/H8 7.198 8.152 2.09e+006 ga 137104 P/H2b-A21b/H2 7.197 7.457 4.07e+007 ga 409955 P/H2b'-P/H1c' 7.198 7.738 4.49e+006 ga 330303 P/H2b'-P/H2d' 7.202 8.439 2.10e+006 ga 136513 P/H2c-P/H1c 7.280 7.693 4.59e+007 ga 792323 P/H2c-P/H1d 7.284 8.692 5.23e+006 ga 269879 P/H2c-P/H2d 7.284 8.366 5.02e+006 ga 345063 P/H2c-P/H3d 7.279 7.991 6.50e+006 ga 345850 P/H2c-A9b/H8 7.283 8.154 1.93e+006 ga 147733 P/H2c'-P/H1c' 7.306 7.738 9.33e+006 ga 623945 P/H2c'-P/H1d' 7.310 8.668 3.40e+006 ga 273750 P/H2c'-P/H2d' 7.302 8.439 5.42e+006 ga 293254 P/H2c'-G10b/H8 7.306 7.505 2.57e+008 ga 404823 P/H2c'-A21b/H2 7.307 7.456 9.50e+007 ga 416912 P/H2d-P/H1d 8.366 8.687 4.53e+007 ga 1175236 P/H2d-P/H2d' 8.367 8.434 2.45e+007 ga 634398 P/H2d-A3b/H8 8.371 7.567 3.28e+006 ga 101979 P/H2d-G4b/H8 8.369 6.890 8.93e+006 ga 115667 P/H2d-G10b/H8 8.375 7.504 6.73e+006 ga 212494 P/H2d-A21b/H2 8.366 7.456 9.22e+007 ga 96385 P/H2d'-P/H1d' 8.441 8.669 1.29e+007 ga 990591 P/H2d'-G10b/H8 8.425 7.515 4.24e+007 ga 85006 P/H2m1-P/H1d 5.651 8.689 -3.64e+006 ga 106458 P/H2m1-P/H3d 5.656 7.991 1.94e+007 ga 152159 P/H2m1-G22b/H1' 5.658 5.863 2.40e+008 ga 522922 P/H2m2-P/H1d 5.881 8.683 1.13e+007 ga 156778 P/H2m2-P/H3d 5.887 7.983 5.03e+007 ga 239191 P/H2m2-A9b/H8 5.873 8.155 3.88e+006 ga 91650 P/H3a-P/H1a 5.961 7.068 2.85e+007 ga 464073 P/H3a-P/H1b 5.961 7.673 1.08e+008 ga 237367 P/H3a-P/H3b 5.962 6.659 4.64e+008 ga 144286 P/H3a-A21b/H2 5.961 7.455 4.62e+006 ga 334838 P/H3a'-P/H2a' 5.957 6.492 2.12e+007 ga 363444 P/H3a'-P/H3b' 5.961 6.602 -4.71e+008 ga 119126 P/H3a'-A3b/H2 5.957 7.495 1.37e+007 ga 289902 P/H3b-P/H1a 6.662 7.067 1.35e+008 ga 307646 P/H3b-P/H1b 6.663 7.672 -1.15e+007 ga 394157 P/H3b-P/H1c 6.662 7.697 3.20e+007 ga 380093 P/H3b-P/H2b 6.663 7.199 4.20e+007 ga 473595 P/H3b-P/H2c 6.662 7.280 6.20e+007 ga 312739 P/H3b-P/H2c' 6.662 7.306 -6.58e+007 ga 205136 P/H3b-P/H2d 6.670 8.367 1.34e+007 ga 93170 P/H3b-p/H3c 6.662 6.825 3.64e+007 ga 388133 P/H3b-A3b/H2 6.661 7.497 1.91e+008 ga 190303 P/H3b-A9b/H2 6.657 7.951 3.64e+004 ga 119665 P/H3b-A9b/H8 6.670 8.153 1.61e+006 ga 97058 P/H3b-A21b/H2 6.661 7.457 4.54e+006 ga 250048 P/H3b-A21b/H8 6.652 7.974 1.03e+008 ga 93762 P/H3b'-P/H1a 6.606 7.067 3.95e+007 ga 291355 P/H3b'-P/H1a' 6.606 7.044 -1.40e+008 ga 215509 P/H3b'-P/H1c 6.604 7.696 -4.60e+007 ga 259423 P/H3b'-P/H2b 6.606 7.199 -5.86e+006 ga 275332 P/H3b'-P/H2d 6.596 8.361 1.25e+006 ga 104903 P/H3b'-p/H3c 6.604 6.825 1.37e+006 ga 294473 P/H3d-P/H1d 7.992 8.690 2.56e+007 ga 1091431 P/H3d-P/H2d 7.990 8.363 3.15e+007 ga 1245258 P/H3d-P/H2d' 7.991 8.435 1.00e+007 ga 346845 P/H3d-G4b/H8 7.990 6.892 3.54e+007 ga 95859 P/H3d-A21b/H2 7.990 7.456 9.93e+007 ga 168649 P/H3m1-P/H1d 5.483 8.687 5.95e+004 ga 74851 P/H3m1-P/H3d 5.477 7.990 -9.27e+005 ga 94414 P/H3m1-G10b/H8 5.475 7.508 5.10e+005 ga 114713 P/H3m2-P/H1d 5.540 8.686 1.18e+007 ga 83901 P/H3m2-P/H3d 5.537 7.990 3.19e+006 ga 140079 P/H3m2-G10b/H8 5.535 7.503 6.82e+006 ga 173701 P/H4m2-P/H1d 5.283 8.685 1.74e+006 ga 47642 P/H4m2-P/He1 5.276 3.072 1.29e+007 ga 265433 P/He1-P/H1d 3.071 8.680 3.17e+006 ga 93349 P/He1-P/H1m1 3.056 5.751 1.05e+008 ga 291951 P/He1-P/H1m2 3.075 6.012 6.06e+006 ga 238246 P/He1-P/H2m1 3.073 5.665 -1.96e+007 ga 271347 P/He1-P/H2m2 3.072 5.881 3.59e+007 ga 454950 P/He1-P/H3m1 3.068 5.478 3.28e+005 ga 129438 P/He1-P/H3m2 3.064 5.532 1.54e+007 ga 212936 P/He1-P/He2 3.066 3.310 1.57e+008 ga 3877501 P/He1-P/Hn 3.059 6.814 7.05e+006 ga 1103300 P/He1-A2b/H8 3.065 7.789 1.06e+007 ga 79124 P/He1-G10b/H8 3.074 7.502 1.44e+006 ga 139347 P/He1-G22b/H1' 3.057 5.866 -4.39e+007 ga 430922 P/He2-P/H1d 3.303 8.679 3.96e+006 ga 108299 P/He2-P/Hn 3.300 6.820 5.09e+007 ga 712703 P/He2-G22b/H1' 3.300 5.853 1.04e+008 ga 449575 P/Hf1-P/H1d 2.838 8.683 2.37e+006 ga 64414 P/Hf1-P/Hf2 2.842 2.991 3.15e+008 ga 7267790 P/Hf1-P/Hn 2.841 6.818 8.80e+007 ga 1747151 P/Hf1-A9b/H8 2.852 8.153 2.90e+006 ga 97816 P/Hf1-G22b/H1' 2.843 5.863 1.60e+007 ga 329112 P/Hf2-P/H1d 2.991 8.680 3.75e+006 ga 83230 P/Hf2-P/Hn 2.988 6.817 2.77e+008 ga 1171483 P/Hf2-A2b/H8 2.986 7.790 3.72e+006 ga 117174 P/Hf2-A9b/H8 2.989 8.152 2.07e+006 ga 67772 P/Hf2-G10b/H8 2.993 7.502 2.53e+006 ga 141247 P/Hf2-G22b/H1' 2.986 5.873 6.15e+007 ga 379881 p/H3c-P/H1c 6.829 7.695 1.53e+007 ga 810542 p/H3c-P/H1d 6.827 8.689 3.16e+006 ga 303381 p/H3c-P/H2c 6.826 7.280 2.82e+007 ga 749124 p/H3c-P/H2d 6.826 8.360 2.75e+006 ga 354502 p/H3c-P/H2d' 6.817 8.441 7.17e+005 ga 124205 p/H3c-P/H3d 6.826 7.989 8.85e+006 ga 418429 p/H3c-A9b/H8 6.830 8.153 1.47e+006 ga 153176 p/H3c-A21b/H2 6.828 7.455 6.65e+007 ga 289176 A1/H2-A1b/H2 7.579 7.772 5.72e+006 ga 1622000 A1/H8-A1b/H8 7.489 7.705 7.31e+006 ga 1450586 A1b/H1'-A1b/H2 5.807 7.772 6.41e+007 ga 229958 A1b/H1'-A1b/H8 5.807 7.702 1.38e+007 ga 2557479 A1b/H1'-A2b/H8 5.804 7.788 -9.99e+005 ga 313057 A1b/H2-A2b/H2 7.772 7.598 2.48e+007 ga 623283 A1b/H2'-A1b/H1' 2.031 5.807 6.18e+006 ga 272603 A1b/H2'-A1b/H2'' 2.027 2.241 5.09e+007 ga 2299312 A1b/H2'-A1b/H8 2.028 7.702 1.32e+007 ga 1386198 A1b/H2'-A2b/H8 2.027 7.788 4.20e+006 ga 677160 A1b/H2''-A1b/H1' 2.233 5.813 1.40e+005 ga 428246 A1b/H2''-A1b/H8 2.250 7.714 8.52e+008 ga 470145 A1b/H3'-A1b/H2 4.595 7.772 6.38e+004 ga 82865 A1b/H3'-A1b/H8 4.595 7.702 2.86e+006 ga 435205 A1b/H3'-A2b/H8 4.596 7.791 1.80e+006 ga 301568 A1b/H4'-A1b/H1' 3.991 5.799 -3.15e+006 ga 174534 A1b/H4'-A1b/H8 4.012 7.703 2.02e+004 ga 369291 A1b/H4'-A2b/H8 4.012 7.778 8.50e+008 ga 186183 A1b/H4'-A3b/H8 3.996 7.561 4.21e+009 ga 167265 A1b/H5'-P/H2d 3.905 8.367 1.25e+006 ga 46832 A1b/H5'-A1b/H1' 3.918 5.820 4.54e+008 ga 141866 A1b/H5'-A1b/H8 3.916 7.700 8.44e+006 ga 187616 A1b/H5'-A2b/H8 3.915 7.778 2.97e+008 ga 108301 A1b/H5'-A3b/H8 3.916 7.574 2.30e+008 ga 109380 A1b/H5''-A1b/H2 3.502 7.771 1.43e+005 ga 183243 A1b/H5''-A1b/H8 3.512 7.701 8.63e+005 ga 375450 A1b/H5''-A2b/H8 3.503 7.789 1.77e+006 ga 137223 A1b/H5''-T20b/H6 3.502 6.784 5.34e+005 ga 53285 A2/H2-A2b/H2 7.522 7.597 2.80e+007 ga 2439352 A2b/H1'-A1b/H8 5.625 7.703 -6.53e+006 ga 221631 A2b/H1'-A2b/H2 5.625 7.597 1.49e+006 ga 241470 A2b/H1'-A2b/H8 5.625 7.788 4.69e+006 ga 872550 A2b/H1'-A3b/H8 5.625 7.564 3.31e+006 ga 257233 A2b/H2-P/H1c 7.597 7.697 -5.34e+005 ga 1168168 A2b/H2-P/H2d 7.612 8.376 1.25e+008 ga 109612 A2b/H2-A9b/H2 7.597 7.963 1.85e+007 ga 300991 A2b/H2'&H2''-P/H2d 2.242 8.357 9.09e+005 ga 63560 A2b/H2'&H2''-A2b/H1' 2.242 5.624 8.54e+006 ga 510190 A2b/H2'&H2''-A2b/H8 2.238 7.789 2.91e+007 ga 6136734 A2b/H2'&H2''-A3b/H2 2.241 7.498 6.34e+006 ga 451107 A2b/H2'&H2''-A3b/H8 2.240 7.564 7.76e+006 ga 922059 A2b/H2'&H2''-A9b/H2 2.240 7.962 2.34e+006 ga 302434 A2b/H2'&H2''-G10b/H1 2.247 11.905 1.77e+005 ga 49147 A2b/H3'-A1b/H1' 4.745 5.802 4.74e+008 ga 279874 A2b/H3'-A1b/H8 4.751 7.705 9.82e+007 ga 217015 A2b/H3'-A2b/H1' 4.750 5.624 3.74e+007 ga 293719 A2b/H3'-A2b/H8 4.750 7.788 6.46e+006 ga 1565684 A2b/H3'-A3b/H8 4.750 7.564 7.78e+006 ga 330465 A2b/H3'-A9b/H2 4.751 7.962 2.61e+007 ga 149935 A2b/H4'-P/H2d 4.168 8.367 1.57e+008 ga 66757 A2b/H4'-A2b/H1' 4.163 5.634 9.79e+003 ga 173488 A2b/H4'-A2b/H8 4.159 7.793 -1.87e+008 ga 439258 A2b/H4'-A3b/H8 4.159 7.574 2.72e+008 ga 187250 A2b/H4'-G10b/H1 4.175 11.899 2.42e+005 ga 23363 A2b/H5'-A1b/H1' 3.846 5.805 -2.96e+008 ga 237930 A2b/H5'-A1b/H8 3.845 7.695 3.00e+008 ga 165411 A2b/H5'-A2b/H8 3.844 7.798 -1.57e+005 ga 158674 A2b/H5''-A2b/H1' 4.129 5.634 5.75e+006 ga 127919 A2b/H5''-A2b/H8 4.130 7.781 5.98e+008 ga 200783 A3/H2-A3b/H2 7.391 7.497 1.61e+007 ga 2292015 A3b/H1'-P/H1a 5.727 7.066 3.10e+007 ga 176817 A3b/H1'-P/H2a 5.728 6.491 4.31e+006 ga 126596 A3b/H1'-P/H2c 5.728 7.280 5.11e+006 ga 499727 A3b/H1'-P/H3b 5.727 6.659 1.58e+007 ga 118738 A3b/H1'-A2b/H2 5.728 7.597 7.32e+007 ga 241751 A3b/H1'-A2b/H8 5.728 7.788 -1.46e+006 ga 284842 A3b/H1'-A3b/H2 5.728 7.497 1.84e+006 ga 694532 A3b/H1'-A3b/H8 5.728 7.564 4.76e+006 ga 1192748 A3b/H1'-A9b/H2 5.728 7.963 3.17e+006 ga 278419 A3b/H2-P/H1d 7.499 8.688 -1.33e+006 ga 125310 A3b/H2-A2b/H2 7.497 7.597 -1.09e+007 ga 1000827 A3b/H2-A2b/H8 7.496 7.789 -1.72e+007 ga 360426 A3b/H2-A9b/H2 7.497 7.962 3.87e+006 ga 399002 A3b/H2'-P/H1a 2.285 7.071 9.37e+006 ga 103852 A3b/H2'-P/H1c 2.302 7.692 4.28e+008 ga 418583 A3b/H2'-P/H1c' 2.312 7.737 7.36e+008 ga 300313 A3b/H2'-P/H1d' 2.283 8.677 1.09e+007 ga 10248 A3b/H2'-P/H2b' 2.304 7.210 1.81e+008 ga 141580 A3b/H2'-P/H2c 2.304 7.286 2.48e+006 ga 232832 A3b/H2'-A3b/H1' 2.299 5.723 2.71e+008 ga 240810 A3b/H2'-A3b/H8 2.293 7.564 1.52e+007 ga 1307075 A3b/H2'-A9b/H8 2.282 8.146 4.37e+007 ga 168542 A3b/H2''-P/H1c 2.153 7.707 7.34e+008 ga 259028 A3b/H2''-A2b/H8 2.143 7.788 7.11e+006 ga 290203 A3b/H2''-A3b/H1' 2.143 5.728 5.22e+006 ga 332538 A3b/H2''-A3b/H2' 2.143 2.294 5.46e+007 ga 1380978 A3b/H2''-A3b/H8 2.143 7.564 9.76e+006 ga 847182 A3b/H2''-A9b/H1' 2.144 6.278 2.56e+006 ga 138873 A3b/H2''-A9b/H2 2.144 7.963 3.03e+006 ga 111187 A3b/H2''-A9b/H8 2.153 8.154 3.01e+007 ga 221633 A3b/H2''-G10b/H1 2.148 11.901 2.76e+005 ga 25804 A3b/H3'-P/H1a 4.938 7.068 3.32e+006 ga 198771 A3b/H3'-A3b/H1' 4.939 5.730 5.97e+007 ga 180795 A3b/H3'-A3b/H8 4.940 7.564 4.33e+006 ga 567084 A3b/H3'-G4b/H8 4.940 6.891 4.49e+005 ga 730131 A3b/H4'-P/H1c 4.295 7.687 4.17e+003 ga 119147 A3b/H4'-p/H3c 4.275 6.818 1.39e+008 ga 51766 A3b/H4'-A2b/H2'&H2'' 4.286 2.240 1.36e+007 ga 324188 A3b/H4'-A3b/H1' 4.285 5.728 2.12e+006 ga 251559 A3b/H4'-A3b/H8 4.285 7.564 3.05e+006 ga 250597 A3b/H5'&H5''-A3b/H1' 4.123 5.737 -6.59e+008 ga 146863 A3b/H5'&H5''-A3b/H8 4.132 7.571 3.40e+005 ga 227279 A3b/H5'&H5''-G10b/H1 4.129 11.898 1.18e+005 ga 27133 A3b/H8-P/H1c 7.564 7.697 7.76e+007 ga 820217 A3b/H8-P/H1d 7.564 8.687 5.69e+006 ga 66691 A3b/H8-P/H2d 7.563 8.366 2.38e+007 ga 93364 A3b/H8-P/H3d 7.564 7.990 -3.17e+005 ga 154237 A3b/H8-A2b/H8 7.564 7.788 1.48e+008 ga 424956 A3b/H8-A3/H8 7.564 7.853 1.62e+007 ga 458611 A3b/H8-A9b/H2 7.564 7.962 1.52e+006 ga 387365 G4b/H1-P/H1a 11.367 7.067 1.30e+006 ga 17856 G4b/H1-P/H2a 11.354 6.492 2.90e+005 ga 35913 G4b/H1-G10b/H1 11.355 11.900 9.61e+005 ga 111154 G4b/H1-A21b/H2 11.361 7.456 8.54e+005 ga 125005 G4b/H1-G22b/H8 11.363 6.823 5.94e+005 ga 110419 G4b/H1'-G4b/H2' 4.908 3.150 5.58e+006 ga 205050 G4b/H1'-G4b/H2'' 4.908 2.540 4.33e+007 ga 1617109 G4b/H1'-G4b/H4' 4.917 3.884 -3.94e+005 ga 76360 G4b/H1'-G4b/H5' 4.909 3.682 1.23e+006 ga 58512 G4b/H1'-G4b/H5'' 4.908 3.438 2.95e+006 ga 316076 G4b/H1'-G4b/H8 4.908 6.891 8.04e+006 ga 1442175 G4b/H1'-G5b/H4' 4.917 4.084 1.16e+008 ga 166565 G4b/H1'-G5b/H5' 4.908 3.502 2.95e+006 ga 180561 G4b/H1'-G5b/H5'' 4.918 3.964 -2.75e+003 ga 93184 G4b/H1'-G5b/H8 4.908 7.680 8.73e+006 ga 553025 G4b/H2'-G4b/H8 3.150 6.891 1.96e+006 ga 186259 G4b/H2'-G5b/H8 3.150 7.680 7.63e+006 ga 747529 G4b/H2''-G4b/H2' 2.540 3.150 1.48e+007 ga 611430 G4b/H2''-G4b/H8 2.540 6.895 2.94e+006 ga 304012 G4b/H2''-G5b/H8 2.549 7.670 -3.46e+006 ga 1449896 G4b/H3'-G4b/H8 4.604 6.894 3.71e+005 ga 87065 G4b/H4'-P/H3d 3.890 7.982 7.30e+006 ga 108570 G4b/H4'-G4b/H8 3.905 6.881 1.35e+008 ga 58920 G4b/H4'-G5b/H8 3.904 7.679 3.85e+005 ga 283723 G4b/H5'-P/H1c 3.685 7.707 6.05e+005 ga 127649 G4b/H5'-P/H1d 3.681 8.689 5.66e+005 ga 21736 G4b/H5'-P/H2b 3.696 7.208 1.67e+007 ga 56083 G4b/H5'-P/H2c 3.695 7.278 8.05e+006 ga 79209 G4b/H5'-P/H2d 3.675 8.376 6.30e+006 ga 41189 G4b/H5'-P/H3d 3.693 7.988 6.87e+006 ga 73069 G4b/H5'-p/H3c 3.677 6.828 2.57e+007 ga 57971 G4b/H5'-G4b/H8 3.674 6.895 1.34e+006 ga 84042 G4b/H5'-G5b/H8 3.677 7.680 2.66e+004 ga 130941 G4b/H5''-G4b/H8 3.440 6.895 2.09e+006 ga 92662 G4b/H5''-G5b/H8 3.438 7.679 1.61e+005 ga 164287 G4b/H8-P/H1c 6.889 7.686 3.84e+008 ga 320261 G4b/H8-P/H1d 6.897 8.677 6.96e+007 ga 96093 G4b/H8-P/H2d 6.899 8.375 8.01e+007 ga 120352 G4b/H8-P/H3d 6.881 7.990 5.63e+007 ga 128430 G4b/H8-G4/H8 6.892 6.957 1.48e+007 ga 1141484 G4b/H8-G5b/H1 6.898 11.531 7.67e+007 ga 57939 G4b/H8-G5b/H8 6.895 7.682 -1.43e+009 ga 385340 G4b/NH21-G4b/H1 7.182 11.370 3.25e+007 ga 115915 G5b/H1-T8b/H1' 11.544 6.600 1.74e+005 ga 33021 G5b/H1-G10b/H1 11.537 11.901 2.26e+006 ga 364901 G5b/H1-G11b/H1 11.534 12.012 5.50e+007 ga 131965 G5b/H1-G11b/H8 11.535 7.792 7.79e+005 ga 111859 G5b/H1'-G4b/H8 5.509 6.891 2.54e+006 ga 219470 G5b/H1'-G5b/H8 5.509 7.681 3.75e+006 ga 429958 G5b/H1'-G6b/H8 5.509 7.614 7.07e+006 ga 1002990 G5b/H2'-G4b/H8 2.452 6.901 2.12e+007 ga 71885 G5b/H2'-G5b/H1' 2.442 5.509 5.19e+006 ga 156874 G5b/H2'-G5b/H2'' 2.442 2.520 7.03e+008 ga 4057061 G5b/H2'-G5b/H8 2.433 7.690 3.23e+007 ga 1895920 G5b/H2'-G6b/H8 2.438 7.604 5.23e+004 ga 1120177 G5b/H2''-G4b/H8 2.529 6.894 4.91e+005 ga 284851 G5b/H2''-G5b/H1' 2.520 5.509 3.54e+006 ga 197588 G5b/H2''-G5b/H8 2.510 7.689 9.69e+008 ga 1102012 G5b/H2''-G6b/H8 2.530 7.624 -6.43e+007 ga 842908 G5b/H3'-G4b/H8 4.833 6.891 3.75e+006 ga 178019 G5b/H3'-G5b/H1' 4.833 5.509 2.29e+007 ga 161098 G5b/H3'-G5b/H8 4.833 7.677 6.54e+006 ga 786117 G5b/H3'-G6b/H8 4.833 7.614 5.33e+006 ga 467556 G5b/H4'-G4b/H8 4.080 6.895 3.78e+006 ga 205762 G5b/H4'-G5b/H1' 4.074 5.511 2.21e+006 ga 142378 G5b/H4'-G5b/H8 4.084 7.684 5.80e+008 ga 339978 G5b/H4'-G6b/H8 4.083 7.623 1.13e+009 ga 257368 G5b/H5'-P/H3d 3.501 7.994 1.03e+006 ga 39180 G5b/H5'-G4b/H8 3.503 6.895 1.42e+006 ga 269773 G5b/H5'-G5b/H8 3.493 7.686 6.72e+007 ga 108417 G5b/H5'-G6b/H8 3.504 7.616 1.78e+006 ga 65646 G5b/H5''-P/H1d 3.970 8.677 7.66e+006 ga 54080 G5b/H5''-G4b/H8 3.974 6.893 2.19e+006 ga 240529 G5b/H5''-G5b/H8 3.971 7.690 -1.69e+009 ga 242008 G5b/H5''-G6b/H8 3.990 7.621 1.33e+005 ga 205771 G5b/H8-G4b/H8 7.680 6.891 1.33e+007 ga 361186 G6b/H1-G5b/H1 10.917 11.539 2.39e+006 ga 234602 G6b/H1-G5b/H8 10.912 7.682 4.90e+005 ga 38780 G6b/H1-G11b/H8 10.916 7.792 7.77e+005 ga 101110 G6b/H1-G12b/H1 10.917 11.276 4.28e+006 ga 96325 G6b/H1-G12b/H8 10.917 7.816 6.63e+005 ga 107635 G6b/H1-T13b/H6 10.927 7.499 2.44e+007 ga 28628 G6b/H1-T14b/H6 10.928 6.595 1.07e+006 ga 43615 G6b/H1-G23b/H1 10.919 11.333 1.27e+006 ga 209787 G6b/H1-A25b/H2 10.917 7.446 1.35e+005 ga 64018 G6b/H1'-G6b/H8 6.227 7.614 5.20e+006 ga 579999 G6b/H1'-T7b/H6 6.227 7.796 1.64e+006 ga 196260 G6b/H2'-G6b/H1' 2.411 6.217 3.59e+008 ga 528730 G6b/H2'-G6b/H2'' 2.401 2.474 2.86e+008 ga 4158788 G6b/H2'-G6b/H8 2.410 7.617 2.32e+007 ga 1683751 G6b/H2''-G6b/H1' 2.472 6.230 2.23e+006 ga 1044980 G6b/H2''-G6b/H8 2.483 7.623 9.98e+008 ga 964970 G6b/H3'-G6b/H1' 5.016 6.227 4.60e+006 ga 342980 G6b/H3'-G6b/H4' 5.013 4.072 3.64e+005 ga 124703 G6b/H3'-G6b/H5' 5.026 3.999 -4.79e+005 ga 44402 G6b/H3'-G6b/H5'' 5.006 4.012 1.09e+007 ga 82501 G6b/H3'-G6b/H8 5.016 7.614 2.75e+006 ga 637363 G6b/H3'-T7b/H6 5.016 7.796 1.77e+006 ga 332262 G6b/H3'-T7b/Me 5.016 1.927 1.52e+006 ga 436449 G6b/H4'-G6b/H1' 4.079 6.224 3.64e+006 ga 421590 G6b/H4'-G6b/H8 4.078 7.623 -7.07e+008 ga 257368 G6b/H4'-T7b/H6 4.051 7.788 -1.44e+005 ga 489452 G6b/H5'-G6b/H1' 4.007 6.224 -6.29e+004 ga 229433 G6b/H5'-G6b/H8 3.990 7.597 -1.94e+009 ga 166578 G6b/H5'-T14b/H6 4.000 6.595 2.22e+006 ga 80953 G6b/H5''-G6b/H1' 4.012 6.228 1.34e+006 ga 278199 G6b/H5''-G6b/H8 4.010 7.623 7.28e+006 ga 241555 G6b/H5''-T7b/H6 4.010 7.806 -4.71e+008 ga 220649 G6b/H8-G5b/H8 7.614 7.680 4.02e+007 ga 2342077 T7/H6-T7b/H6 7.685 7.795 1.99e+007 ga 2221388 T7b/H1'-T7b/H6 6.377 7.796 3.97e+006 ga 791495 T7b/H1'-T7b/Me 6.377 1.927 6.74e+005 ga 158698 T7b/H1'-T8b/H6 6.375 7.912 1.53e+006 ga 94784 T7b/H1'-T8b/Me 6.377 2.068 1.02e+006 ga 169635 T7b/H2'-T7b/H1' 2.245 6.379 9.18e+006 ga 613016 T7b/H2'-T7b/H2'' 2.247 2.548 5.61e+007 ga 2593768 T7b/H2'-T7b/H6 2.244 7.796 2.44e+007 ga 5103112 T7b/H2'-T8b/H6 2.247 7.913 4.16e+007 ga 329518 T7b/H2''-T7b/H1' 2.548 6.379 1.54e+007 ga 1032739 T7b/H2''-T7b/H6 2.543 7.796 9.56e+006 ga 2874736 T7b/H2''-T8b/H6 2.551 7.913 -1.11e+007 ga 3250855 T7b/H3'-T7b/H1' 4.758 6.377 7.03e+006 ga 458488 T7b/H3'-T7b/H6 4.758 7.796 3.63e+006 ga 1420690 T7b/H3'-T8b/H6 4.758 7.913 2.14e+006 ga 584118 T7b/H4'-T7b/H1' 4.461 6.380 3.23e+006 ga 271274 T7b/H4'-T7b/H6 4.463 7.793 2.17e+006 ga 297552 T7b/H4'-T8b/H6 4.463 7.915 1.48e+006 ga 186088 T7b/H5'-T7b/H1' 4.224 6.379 3.95e+006 ga 155887 T7b/H5'-T7b/H6 4.209 7.793 7.16e+005 ga 696688 T7b/H5''-T7b/H1' 4.067 6.380 5.31e+006 ga 110916 T7b/H5''-T7b/H6 4.055 7.796 2.51e+006 ga 558420 T7b/Me-P/H1b 1.919 7.670 2.65e+008 ga 302251 T7b/Me-P/H1c 1.926 7.697 -8.72e+007 ga 430167 T7b/Me-T7b/H1' 1.923 6.383 1.33e+006 ga 67464 T7b/Me-T7b/H2' 1.926 2.248 1.04e+007 ga 477849 T7b/Me-T7b/H6 1.926 7.793 1.81e+007 ga 4599692 T8/H1'-T8b/H1' 6.224 6.601 4.81e+006 ga 381184 T8/H6-T8b/H6 7.629 7.913 4.95e+006 ga 545172 T8b/H1'-P/H1d 6.606 8.684 9.98e+006 ga 98957 T8b/H1'-T8b/H6 6.602 7.916 2.14e+006 ga 513016 T8b/H1'-A9b/H8 6.600 8.152 1.10e+006 ga 166797 T8b/H2'&H2''-P/H2c 2.548 7.293 2.06e+008 ga 153411 T8b/H2'&H2''-P/H2d 2.557 8.358 7.44e+006 ga 62780 T8b/H2'&H2''-P/H3d 2.559 7.980 7.81e+008 ga 304004 T8b/H2'&H2''-T8b/H1' 2.559 6.600 2.17e+007 ga 1232716 T8b/H2'&H2''-T8b/H3' 2.560 5.049 1.04e+006 ga 117928 T8b/H2'&H2''-T8b/H6 2.554 7.915 4.78e+007 ga 3250855 T8b/H2'&H2''-A9b/H8 2.560 8.154 2.70e+006 ga 314855 T8b/H3'-P/H2d 5.032 8.349 3.83e+006 ga 72061 T8b/H3'-P/H3d 5.046 7.989 1.09e+007 ga 88026 T8b/H3'-T8b/H1' 5.043 6.598 1.53e+007 ga 292325 T8b/H3'-T8b/H6 5.049 7.913 4.65e+006 ga 708986 T8b/H3'-A9b/H8 5.047 8.152 1.72e+006 ga 131098 T8b/H4'-P/H3d 4.614 7.991 4.76e+006 ga 76780 T8b/H4'-T8b/H1' 4.610 6.601 9.41e+005 ga 230295 T8b/H4'-T8b/H6 4.609 7.916 1.24e+006 ga 185434 T8b/H5'-P/H2d 4.228 8.364 7.95e+007 ga 50794 T8b/H5'-p/H3c 4.237 6.835 3.65e+005 ga 85906 T8b/H5'-T8b/H1' 4.233 6.603 7.51e+005 ga 133636 T8b/H5'-T8b/H6 4.228 7.914 8.72e+006 ga 560389 T8b/H5''-P/H2c 4.074 7.291 1.90e+008 ga 206301 T8b/H5''-P/H2d 4.069 8.366 1.03e+009 ga 88375 T8b/H5''-T8b/H1' 4.080 6.600 8.78e+005 ga 146078 T8b/H5''-T8b/H6 4.067 7.928 6.11e+006 ga 153914 T8b/Me-T7b/H1' 2.067 6.378 1.63e+006 ga 121231 T8b/Me-T7b/H6 2.067 7.796 2.08e+006 ga 500163 T8b/Me-T8b/H2'&H2'' 2.068 2.560 6.01e+006 ga 448947 T8b/Me-T8b/H6 2.067 7.915 1.62e+007 ga 2354163 A9/H2-A9b/H2 8.046 7.961 1.78e+007 ga 1239740 A9b/H1'-P/H1b 6.275 7.674 1.70e+008 ga 218568 A9b/H1'-P/H1c 6.277 7.697 -6.39e+007 ga 183346 A9b/H1'-P/H1c' 6.276 7.736 1.33e+007 ga 143922 A9b/H1'-P/H3d 6.268 7.997 1.03e+007 ga 95579 A9b/H1'-A3b/H2 6.275 7.498 3.51e+006 ga 148535 A9b/H1'-A9b/H2 6.281 7.959 3.82e+005 ga 178861 A9b/H1'-A9b/H8 6.278 8.154 3.48e+006 ga 738073 A9b/H2-A3b/H1' 7.966 5.738 3.77e+006 ga 72609 A9b/H2'&H2''-P/H2d 2.249 8.356 2.41e+006 ga 61490 A9b/H2''-P/H1a 2.234 7.076 2.27e+006 ga 127597 A9b/H2''-P/H2b 2.247 7.197 1.45e+006 ga 164670 A9b/H2''-P/H2c 2.250 7.279 1.51e+007 ga 160121 A9b/H2''-A9b/H1' 2.239 6.279 1.53e+007 ga 931471 A9b/H2''-A9b/H8 2.238 8.154 5.95e+006 ga 1707626 A9b/H2''-G10b/H1 2.247 11.905 3.24e+005 ga 49147 A9b/H2''-G10b/H2' 2.238 2.774 9.10e+006 ga 226024 A9b/H3'-P/H1a 4.801 7.067 1.01e+008 ga 141453 A9b/H3'-P/H1c 4.802 7.698 3.37e+006 ga 679227 A9b/H3'-P/H2a' 4.799 6.495 4.55e+007 ga 136312 A9b/H3'-P/H2b' 4.803 7.200 2.26e+007 ga 148341 A9b/H3'-P/H2c 4.802 7.282 4.79e+007 ga 137342 A9b/H3'-T8b/H1' 4.799 6.600 2.86e+006 ga 231036 A9b/H3'-T8b/H6 4.800 7.914 2.45e+006 ga 211888 A9b/H3'-A9b/H1' 4.800 6.277 7.04e+006 ga 439463 A9b/H3'-A9b/H8 4.800 8.154 3.24e+006 ga 633585 A9b/H4'-A9b/H1' 4.488 6.278 3.30e+006 ga 300262 A9b/H4'-A9b/H8 4.488 8.154 1.24e+006 ga 277151 A9b/H5'&H5''-P/H2c 4.118 7.285 8.74e+006 ga 602316 A9b/H5'&H5''-T8b/H6 4.108 7.903 8.40e+008 ga 114341 A9b/H5'&H5''-A9b/H1' 4.109 6.282 -5.67e+005 ga 126142 A9b/H5'&H5''-A9b/H8 4.114 8.154 4.67e+006 ga 563660 A9b/H5'&H5''-G10b/H1 4.121 11.898 3.25e+004 ga 30198 A9b/H8-P/H2d 8.154 8.366 8.33e+007 ga 160780 A9b/H8-P/H2d' 8.153 8.435 2.94e+007 ga 121770 A9b/H8-A9/H8 8.153 8.269 1.02e+007 ga 659122 G10b/H1-P/H1a 11.903 7.072 1.73e+006 ga 66487 G10b/H1-P/H2a 11.906 6.491 1.09e+006 ga 61733 G10b/H1-P/H2b 11.899 7.200 7.98e+005 ga 44909 G10b/H1-P/H3b 11.905 6.660 9.91e+005 ga 29030 G10b/H1-G4b/H8 11.902 6.891 5.70e+005 ga 67369 G10b/H1-G18b/H1 11.902 11.527 4.10e+006 ga 115787 G10b/H1-A21b/H2 11.903 7.455 3.40e+005 ga 68471 G10b/H1'-G10b/H8 5.763 7.506 1.20e+007 ga 2871665 G10b/H1'-G11b/H8 5.763 7.788 2.81e+006 ga 447296 G10b/H2'-A9b/H8 2.774 8.154 2.26e+006 ga 149362 G10b/H2'-G10b/H1' 2.774 5.763 9.19e+006 ga 296883 G10b/H2'-G10b/H2'' 2.774 3.289 5.56e+007 ga 1359287 G10b/H2'-G10b/H8 2.774 7.505 3.94e+006 ga 455333 G10b/H2'-G11b/H8 2.776 7.795 1.57e+007 ga 1039117 G10b/H2''-G10b/H1' 3.299 5.773 1.09e+008 ga 400127 G10b/H2''-G10b/H8 3.290 7.504 4.99e+006 ga 363942 G10b/H2''-G11b/H8 3.288 7.791 5.57e+006 ga 865339 G10b/H3'-G10b/H1' 4.756 5.765 -6.69e+008 ga 269902 G10b/H3'-G10b/H8 4.758 7.506 5.96e+006 ga 298706 G10b/H4'-G10b/H1' 4.293 5.763 2.17e+006 ga 422376 G10b/H4'-G10b/H8 4.297 7.504 3.99e+006 ga 408670 G10b/H5'-P/H1c 3.976 7.692 2.13e+009 ga 242008 G10b/H5'-P/H2d 3.957 8.366 5.64e+006 ga 70843 G10b/H5'-G10b/H1' 3.950 5.745 -1.02e+005 ga 139358 G10b/H5'-G10b/H8 3.961 7.520 -3.30e+008 ga 79933 G10b/H5''-G10b/H1' 4.178 5.753 -4.53e+003 ga 527456 G10b/H5''-G10b/H8 4.188 7.516 2.24e+006 ga 418706 G10b/H8-P/H1c' 7.506 7.737 2.21e+008 ga 328155 G10b/H8-P/H1d 7.502 8.686 4.45e+006 ga 125310 G10b/H8-P/H1d' 7.506 8.668 -1.45e+005 ga 99294 G10b/H8-G11b/H8 7.506 7.788 2.22e+007 ga 489162 G11/H8-G11b/H8 7.966 7.789 7.83e+006 ga 585570 G11b/H1-G5b/H1 12.025 11.527 1.06e+007 ga 115601 G11b/H1-G17b/H8 12.015 7.288 8.61e+005 ga 121259 G11b/H1'-G10b/H8 5.589 7.506 2.78e+006 ga 490871 G11b/H1'-G11b/H8 5.589 7.788 2.64e+006 ga 725757 G11b/H1'-G12b/H8 5.589 7.813 7.96e+006 ga 836687 G11b/H2'-G10b/H2'' 2.434 3.288 2.09e+006 ga 109954 G11b/H2'-G11b/H1' 2.433 5.589 4.28e+006 ga 245920 G11b/H2'-G11b/H2'' 2.433 2.538 -2.33e+008 ga 2711627 G11b/H2'-G11b/H8 2.442 7.792 1.01e+007 ga 1637834 G11b/H2'-G12b/H8 2.442 7.803 1.19e+008 ga 1064248 G11b/H2''-G10b/H2'' 2.537 3.289 4.25e+006 ga 119382 G11b/H2''-G11b/H1' 2.538 5.589 6.13e+006 ga 356739 G11b/H2''-G11b/H8 2.533 7.792 2.68e+006 ga 1976822 G11b/H2''-G12b/H8 2.539 7.814 2.44e+007 ga 3191439 G11b/H3'-G10b/H8 4.923 7.506 2.74e+006 ga 199945 G11b/H3'-G11b/H1' 4.923 5.589 3.33e+006 ga 172579 G11b/H3'-G11b/H8 4.923 7.788 2.11e+006 ga 810202 G11b/H3'-G12b/H8 4.923 7.813 3.01e+006 ga 773975 G11b/H4'-G11b/H1' 4.297 5.589 2.84e+006 ga 270258 G11b/H4'-G11b/H8 4.292 7.779 -3.32e+006 ga 170097 G11b/H4'-G12b/H8 4.282 7.817 2.58e+008 ga 275908 G11b/H5'&H5''-G11b/H1' 4.199 5.599 -1.15e+006 ga 138376 G11b/H5'&H5''-G11b/H8 4.195 7.798 2.47e+007 ga 696688 G12b/H1-G11b/H1 11.273 12.016 2.36e+006 ga 335109 G12b/H1-T14b/H6 11.272 6.599 4.66e+005 ga 46417 G12b/H1-A15b/H2 11.275 7.675 3.54e+005 ga 71365 G12b/H1-G16b/H8 11.272 7.209 8.09e+005 ga 118590 G12b/H1-G17b/H8 11.270 7.288 8.80e+005 ga 68262 G12b/H1'-G12b/H8 6.218 7.813 3.00e+006 ga 770836 G12b/H1'-T13b/H6 6.218 7.497 1.34e+006 ga 218533 G12b/H1'-T13b/Me 6.223 1.804 1.58e+007 ga 48951 G12b/H1'-T14b/Me 6.221 1.234 1.19e+006 ga 143126 G12b/H2'-G12b/H1' 2.567 6.228 7.49e+005 ga 654301 G12b/H2'-G12b/H3' 2.577 4.976 1.80e+006 ga 108026 G12b/H2'-G12b/H8 2.579 7.811 4.02e+006 ga 2977569 G12b/H2'-T13b/H6 2.577 7.498 4.69e+005 ga 336697 G12b/H2''-G12b/H1' 2.505 6.208 3.67e+008 ga 1028652 G12b/H2''-G12b/H2' 2.515 2.576 1.68e+008 ga 5071161 G12b/H2''-G12b/H8 2.524 7.819 9.17e+005 ga 1936964 G12b/H2''-T13b/H6 2.515 7.498 1.86e+007 ga 444214 G12b/H3'-G12b/H1' 4.976 6.218 4.74e+006 ga 405549 G12b/H3'-G12b/H8 4.976 7.813 4.84e+006 ga 961538 G12b/H3'-T13b/H6 4.976 7.497 7.76e+005 ga 209691 G12b/H4'-G12b/H1' 4.467 6.217 4.84e+006 ga 552108 G12b/H4'-G12b/H8 4.467 7.813 1.39e+006 ga 341594 G12b/H4'-T13b/H6 4.468 7.498 5.26e+005 ga 96131 G12b/H5'&H5''-G12b/H1' 4.190 6.221 1.16e+006 ga 203157 G12b/H5'&H5''-G12b/H8 4.193 7.815 -1.38e+006 ga 697793 T13b/H1'-T13b/H6 6.166 7.497 6.82e+006 ga 1173152 T13b/H1'-T13b/Me 6.175 1.793 5.58e+005 ga 129189 T13b/H1'-T14b/H6 6.166 6.596 1.02e+007 ga 140323 T13b/H1'-T14b/Me 6.165 1.235 8.87e+005 ga 118879 T13b/H2'-T13b/H1' 2.304 6.166 8.35e+006 ga 451350 T13b/H2'-T13b/H2'' 2.299 2.409 9.22e+007 ga 3242662 T13b/H2'-T13b/H6 2.301 7.495 1.80e+007 ga 2031177 T13b/H2'-T14b/H6 2.297 6.596 2.24e+006 ga 122956 T13b/H2''-T13b/H1' 2.407 6.172 2.57e+007 ga 949116 T13b/H2''-T13b/H6 2.414 7.490 2.30e+006 ga 1007084 T13b/H2''-T14b/H6 2.419 6.604 7.36e+007 ga 193716 T13b/H3'-G12b/H8 4.652 7.813 4.04e+005 ga 91792 T13b/H3'-T13b/H1' 4.653 6.166 1.11e+006 ga 142608 T13b/H3'-T13b/H6 4.653 7.497 4.10e+006 ga 851157 T13b/H3'-T14b/H6 4.653 6.596 3.02e+006 ga 93975 T13b/H3'-A15b/H8 4.653 7.672 6.98e+005 ga 118984 T13b/H4'-G12b/H1' 4.138 6.229 5.27e+006 ga 195128 T13b/H4'-T13b/H1' 4.147 6.165 -1.29e+005 ga 432034 T13b/H4'-T13b/H6 4.137 7.506 5.29e+008 ga 278001 T13b/H4'-T14b/H6 4.146 6.603 1.81e+007 ga 104021 T13b/H5'-T13b/H1' 4.003 6.158 2.90e+006 ga 103504 T13b/H5'-T13b/H6 4.008 7.502 -1.54e+009 ga 415911 T13b/H5''-G12b/H1' 4.078 6.210 9.29e+006 ga 354984 T13b/H5''-T13b/H1' 4.087 6.174 2.51e+005 ga 118725 T13b/H5''-T13b/H6 4.093 7.489 -2.15e+008 ga 316428 T13b/H5''-T14b/H6 4.075 6.595 -1.10e+005 ga 96305 T13b/H6-G12b/H8 7.498 7.813 9.52e+006 ga 390171 T13b/Me-T13b/H6 1.795 7.495 1.36e+007 ga 2833997 T14b/H1'-G12b/H1 5.272 11.272 4.08e+006 ga 347236 T14b/H1'-T14b/H6 5.271 6.595 3.60e+006 ga 295059 T14b/H1'-T14b/Me 5.271 1.254 9.12e+006 ga 363033 T14b/H1'-A15b/H8 5.270 7.673 3.72e+006 ga 525515 T14b/H2'-T14b/H1' 1.254 5.273 1.97e+006 ga 69602 T14b/H2'-T14b/H2'' 1.256 2.063 2.54e+007 ga 1082435 T14b/H2'-T14b/H6 1.249 6.602 2.62e+007 ga 1537610 T14b/H2'-A15b/H8 1.255 7.673 7.17e+006 ga 768820 T14b/H2''-T14b/H1' 2.063 5.272 2.06e+006 ga 115555 T14b/H2''-T14b/H6 2.065 6.595 4.40e+006 ga 391328 T14b/H2''-A15b/H8 2.066 7.671 1.18e+007 ga 1453996 T14b/H3'-T14b/H6 4.423 6.595 1.87e+006 ga 295709 T14b/H3'-A15b/H8 4.413 7.682 1.32e+005 ga 305369 T14b/H4'-G12b/H1 3.903 11.273 1.81e+006 ga 186087 T14b/H4'-G12b/H1' 3.902 6.218 1.87e+006 ga 110375 T14b/H4'-T13b/H1' 3.904 6.165 1.60e+006 ga 97515 T14b/H4'-T14b/H6 3.902 6.596 1.86e+006 ga 209971 T14b/H4'-A15b/H8 3.911 7.679 -1.28e+005 ga 283723 T14b/H4'-G16b/H8 3.903 7.207 2.29e+006 ga 210047 T14b/H5'-G12b/H1' 3.514 6.216 2.21e+006 ga 165485 T14b/H5'-G12b/H8 3.510 7.813 1.76e+005 ga 113286 T14b/H5'-T14b/H6 3.513 6.595 3.26e+006 ga 302347 T14b/H5''-G12b/H1' 3.726 6.216 1.79e+006 ga 136054 T14b/H5''-T14b/H6 3.727 6.595 2.78e+006 ga 275803 T14b/H5''-A15b/H8 3.737 7.665 3.75e+007 ga 82530 T14b/H6-G12b/H8 6.594 7.813 2.91e+006 ga 165849 T14b/H6-A15b/H8 6.598 7.672 1.08e+008 ga 352003 T14b/Me-G6b/H1 1.233 10.918 3.94e+006 ga 489248 T14b/Me-G12b/H1 1.235 11.276 5.21e+005 ga 64225 T14b/Me-G12b/H1' 1.236 6.218 9.93e+005 ga 71458 T14b/Me-G12b/H8 1.234 7.813 2.62e+006 ga 445472 T14b/Me-T13b/H6 1.234 7.494 1.04e+006 ga 113091 T14b/Me-T14b/H6 1.235 6.595 1.34e+007 ga 2429488 T14b/Me-A15b/H8 1.238 7.675 -8.11e+005 ga 412496 T14b/Me-A25b/H2 1.233 7.446 6.99e+005 ga 116852 A15b/H1'-A15b/H8 6.075 7.672 2.37e+006 ga 661946 A15b/H1'-G16b/H1 6.079 11.144 5.63e+005 ga 106055 A15b/H1'-A26b/H2 6.075 6.959 1.02e+007 ga 125676 A15b/H2'-A15b/H1' 2.161 6.075 8.33e+006 ga 456554 A15b/H2'-A15b/H2'' 2.160 2.452 4.97e+007 ga 1707902 A15b/H2'-A15b/H8 2.160 7.672 1.35e+007 ga 1244706 A15b/H2''-A15b/H1' 2.458 6.074 3.01e+006 ga 721191 A15b/H2''-A15b/H8 2.467 7.670 2.50e+006 ga 1960099 A15b/H3'-A15b/H1' 4.590 6.074 1.28e+006 ga 138103 A15b/H3'-A15b/H8 4.597 7.675 4.92e+006 ga 708556 A15b/H4'-A15b/H1' 3.947 6.079 4.58e+005 ga 122229 A15b/H4'-A15b/H8 3.946 7.674 3.61e+006 ga 333648 A15b/H4'-G16b/H1 3.935 11.134 7.72e+005 ga 107232 A15b/H4'-G16b/H8 3.935 7.208 2.34e+006 ga 178784 A15b/H5'-A15b/H8 2.756 7.672 6.89e+006 ga 542287 A15b/H5'-G16b/H8 2.757 7.207 2.85e+006 ga 193769 A15b/H5''-A15b/H1' 3.283 6.067 2.32e+008 ga 119024 A15b/H5''-A15b/H2 3.273 7.672 4.02e+006 ga 432890 A15b/H5''-G16b/H8 3.278 7.209 3.77e+006 ga 224675 G16b/H1-G12b/H1 11.144 11.276 2.76e+006 ga 342404 G16b/H1-A15b/H1' 11.132 6.078 6.03e+005 ga 59209 G16b/H1-A15b/H8 11.133 7.674 9.00e+005 ga 99898 G16b/H1-G23b/H1 11.132 11.343 5.06e+006 ga 124864 G16b/H1-G23b/H8 11.132 7.842 4.84e+005 ga 58884 G16b/H1-G24b/H8 11.132 7.224 5.63e+006 ga 59108 G16b/H1-A25b/H2 11.131 7.448 2.74e+005 ga 39324 G16b/H1'-G16b/H8 5.971 7.207 2.06e+007 ga 3031774 G16b/H1'-G17b/H8 5.971 7.290 2.31e+007 ga 332278 G16b/H2'-G16b/H1' 3.408 5.977 5.65e+006 ga 244284 G16b/H2'-G16b/H8 3.405 7.209 5.56e+006 ga 364768 G16b/H2'-G17b/H1 3.408 10.999 7.70e+005 ga 178232 G16b/H2'-G17b/H8 3.399 7.281 5.86e+006 ga 77170 G16b/H2''-G16b/H1' 2.886 5.971 7.63e+006 ga 357764 G16b/H2''-G16b/H2' 2.886 3.405 1.87e+007 ga 610101 G16b/H2''-G16b/H8 2.887 7.208 3.79e+006 ga 463603 G16b/H2''-G17b/H1 2.885 11.002 2.20e+006 ga 195416 G16b/H2''-G17b/H8 2.886 7.290 1.48e+006 ga 74016 G16b/H3'-G16b/H1' 4.761 5.971 2.74e+007 ga 317234 G16b/H3'-G16b/H8 4.762 7.207 2.22e+006 ga 299281 G16b/H4'-G16b/H1' 4.375 5.974 4.15e+006 ga 260447 G16b/H4'-G16b/H8 4.376 7.209 1.34e+006 ga 266663 G16b/H5'-G16b/H1' 4.208 5.961 -5.61e+005 ga 524986 G16b/H5'-G16b/H8 4.196 7.216 -5.76e+007 ga 418778 G16b/H5''-G16b/H1' 4.266 5.960 4.40e+004 ga 490600 G16b/H5''-G16b/H8 4.262 7.208 5.37e+006 ga 749288 G16b/H5''-G17b/H8 4.274 7.294 -7.77e+007 ga 195302 G16b/H8-G17b/H8 7.207 7.290 3.46e+007 ga 1447701 G17b/H1-G11b/H1 11.000 12.015 8.81e+005 ga 108997 G17b/H1-G12b/H1 11.000 11.275 1.19e+007 ga 142305 G17b/H1-G16b/H1 11.003 11.135 7.13e+006 ga 544359 G17b/H1-G23b/H1 11.003 11.340 1.69e+006 ga 195681 G17b/H1-G23b/H8 10.999 7.842 8.58e+005 ga 111825 G17b/H1'-G16b/H8 5.696 7.207 6.34e+006 ga 362712 G17b/H1'-G17b/H8 5.696 7.290 1.83e+007 ga 3936647 G17b/H1'-G18b/H8 5.696 7.703 1.21e+007 ga 424675 G17b/H2'&H2''-G17b/H1' 2.353 5.693 7.09e+006 ga 537513 G17b/H2'&H2''-G17b/H8 2.353 7.292 1.57e+006 ga 895924 G17b/H2'&H2''-G18b/H1' 2.358 6.031 -1.16e+006 ga 191193 G17b/H2'&H2''-G18b/H8 2.363 7.702 9.34e+008 ga 2180110 G17b/H3'-G16b/H1' 4.914 5.971 3.51e+007 ga 160786 G17b/H3'-G16b/H8 4.906 7.207 1.89e+006 ga 179360 G17b/H3'-G17b/H1' 4.907 5.696 9.60e+006 ga 226152 G17b/H3'-G17b/H8 4.906 7.290 2.02e+006 ga 291425 G17b/H3'-G18b/H8 4.906 7.703 3.40e+006 ga 588774 G17b/H4'-G16b/H8 4.194 7.217 2.45e+008 ga 418778 G17b/H4'-G17b/H1' 4.197 5.688 2.00e+006 ga 157544 G17b/H4'-G17b/H8 4.177 7.285 1.94e+008 ga 197790 G17b/H5'-G16b/H8 4.108 7.211 6.28e+004 ga 220612 G17b/H5'-G17b/H1' 4.108 5.690 3.49e+005 ga 276765 G17b/H5'-G17b/H8 4.108 7.297 9.25e+004 ga 169603 G17b/H5''-G16b/H1' 4.128 5.974 -5.91e+006 ga 352954 G17b/H5''-G16b/H8 4.132 7.211 7.08e+006 ga 532246 G17b/H5''-G17b/H1' 4.144 5.687 4.74e+007 ga 527457 G17b/H5''-G17b/H8 4.129 7.299 -1.74e+007 ga 275271 G18/H8-G18b/H8 7.376 7.702 5.91e+007 ga 557030 G18b/H1-G10b/H1 11.497 11.909 -1.64e+004 ga 72764 G18b/H1-G10b/H8 11.514 7.505 6.92e+005 ga 95798 G18b/H1-G11b/H1 11.511 12.016 1.71e+006 ga 423251 G18b/H1-G17b/H8 11.511 7.286 4.29e+005 ga 43122 G18b/H1-A21b/H2 11.510 7.457 5.51e+005 ga 118722 G18b/H1'-G17b/H8 6.024 7.290 2.99e+005 ga 254851 G18b/H1'-G18b/H8 6.024 7.703 2.24e+006 ga 599185 G18b/H1'-T19b/H6 6.024 7.805 4.90e+006 ga 181181 G18b/H1'-T19b/Me 6.024 1.910 9.27e+005 ga 159538 G18b/H2'&H2''-G17b/H8 2.653 7.291 5.24e+006 ga 155076 G18b/H2'&H2''-G18b/H1' 2.659 6.018 3.31e+007 ga 910064 G18b/H2'&H2''-G18b/H3' 2.653 5.115 2.47e+006 ga 165269 G18b/H2'&H2''-G18b/H8 2.655 7.701 2.32e+007 ga 1945259 G18b/H3'-G17b/H8 5.110 7.286 1.75e+006 ga 103663 G18b/H3'-G18b/H1' 5.115 6.024 3.92e+006 ga 297878 G18b/H3'-G18b/H8 5.115 7.703 4.37e+006 ga 618731 G18b/H3'-T19b/H6 5.125 7.803 4.30e+006 ga 53796 G18b/H3'-T19b/Me 5.110 1.907 1.12e+006 ga 86037 G18b/H3'-A21b/H8 5.113 7.982 1.53e+006 ga 152238 G18b/H4'-G17b/H8 4.403 7.290 1.22e+006 ga 200650 G18b/H4'-G18b/H1' 4.403 6.022 3.29e+006 ga 344544 G18b/H4'-G18b/H8 4.413 7.713 -1.76e+006 ga 58323 G18b/H5'-G18b/H1' 4.090 6.031 -9.04e+008 ga 138655 G18b/H5'-G18b/H8 4.082 7.694 -2.22e+008 ga 407921 G18b/H5''-G18b/H1' 4.148 6.004 2.54e+008 ga 170423 G18b/H5''-G18b/H8 4.124 7.702 1.19e+007 ga 528016 T19b/H1'-T19b/H6 6.327 7.805 4.08e+006 ga 796809 T19b/H1'-T19b/Me 6.327 1.910 5.78e+005 ga 102779 T19b/H1'-T20b/Me 6.328 1.008 1.01e+006 ga 136118 T19b/H2'-G18b/H2'&H2'' 2.361 2.653 3.91e+007 ga 614132 T19b/H2'-T19b/H1' 2.362 6.327 1.03e+007 ga 602180 T19b/H2'-T19b/H2'' 2.362 2.493 2.59e+007 ga 4478045 T19b/H2'-T19b/H6 2.354 7.815 8.03e+004 ga 827461 T19b/H2'-T20b/H6 2.363 6.789 2.40e+006 ga 45841 T19b/H2''-P/H1c' 2.485 7.729 8.84e+008 ga 390405 T19b/H2''-G18b/H1' 2.496 6.034 2.94e+008 ga 220890 T19b/H2''-T19b/H1' 2.494 6.325 1.55e+007 ga 1058349 T19b/H2''-T19b/H6 2.489 7.801 6.25e+006 ga 2192934 T19b/H2''-T20b/H6 2.493 6.783 2.20e+006 ga 103894 T19b/H3'-T19b/H1' 4.909 6.327 2.64e+006 ga 195505 T19b/H3'-T19b/H6 4.909 7.802 8.10e+006 ga 945405 T19b/H3'-T20b/H6 4.909 6.784 2.34e+006 ga 134719 T19b/H3'-T20b/Me 4.906 1.010 5.05e+005 ga 80250 T19b/H3'-A21b/H8 4.908 7.984 3.41e+006 ga 192246 T19b/H4'-P/H1c' 4.365 7.730 1.83e+009 ga 98746 T19b/H4'-T19b/H1' 4.385 6.327 3.22e+006 ga 366604 T19b/H4'-T19b/H6 4.386 7.804 2.12e+006 ga 301624 T19b/H4'-T20b/H6 4.387 6.780 6.14e+005 ga 78005 T19b/H4'-A21b/H8 4.386 7.984 1.06e+006 ga 95349 T19b/H5'-T19b/H6 4.185 7.815 3.58e+006 ga 697793 T19b/H5'-T20b/H6 4.175 6.793 -2.38e+006 ga 68429 T19b/H5'-A21b/H8 4.175 7.984 1.46e+007 ga 130386 T19b/H5''-T19b/H6 4.263 7.808 -8.64e+005 ga 456396 T19b/H5''-A21b/H8 4.268 7.984 9.05e+005 ga 92130 T19b/H6-T19/H6 7.804 7.864 4.75e+007 ga 2094125 T19b/Me-P/H1b 1.916 7.674 -7.12e+008 ga 302251 T19b/Me-P/H1c 1.911 7.697 -1.60e+009 ga 396282 T19b/Me-P/H1c' 1.910 7.737 -2.39e+008 ga 489682 T19b/Me-G18b/H1' 1.907 6.021 2.61e+006 ga 82859 T19b/Me-G18b/H8 1.911 7.707 2.01e+009 ga 360389 T19b/Me-T19b/H6 1.909 7.803 1.78e+007 ga 3528563 T20b/H1'-P/H1c' 5.821 7.737 5.06e+005 ga 286759 T20b/H1'-T20b/H6 5.821 6.784 6.45e+006 ga 530645 T20b/H1'-T20b/Me 5.830 1.008 9.45e+006 ga 117434 T20b/H1'-A21b/H8 5.821 7.984 3.48e+006 ga 250629 T20b/H2'-T20b/H1' 0.740 5.823 3.96e+006 ga 172347 T20b/H2'-T20b/H2'' 0.741 1.572 2.56e+007 ga 639746 T20b/H2'-T20b/H6 0.743 6.780 9.09e+006 ga 887886 T20b/H2'-A21b/H8 0.743 7.983 2.15e+006 ga 217996 T20b/H2''-A1b/H8 1.569 7.703 1.59e+006 ga 52728 T20b/H2''-T20b/H1' 1.570 5.823 7.90e+006 ga 329425 T20b/H2''-T20b/H6 1.574 6.780 6.95e+006 ga 673373 T20b/H2''-A21b/H8 1.573 7.983 3.44e+006 ga 329003 T20b/H3'-T20b/H1' 4.584 5.811 2.50e+006 ga 88669 T20b/H3'-T20b/H6 4.573 6.781 1.97e+006 ga 352640 T20b/H3'-T20b/Me 4.574 1.006 1.66e+006 ga 132405 T20b/H3'-A21b/H8 4.574 7.984 1.47e+006 ga 295718 T20b/H3'-G22b/H1 4.577 10.999 9.03e+005 ga 89592 T20b/H4'-T20b/H1' 4.088 5.818 -2.37e+008 ga 313613 T20b/H4'-T20b/H6 4.076 6.780 2.55e+006 ga 220565 T20b/H4'-A21b/H8 4.098 7.983 2.91e+008 ga 116896 T20b/H5'&H5''-T20b/H1' 3.876 5.817 -1.58e+005 ga 156040 T20b/H5'&H5''-T20b/H6 3.874 6.780 3.80e+006 ga 255028 T20b/H6-P/H1c 6.785 7.694 -5.18e+007 ga 350435 T20b/H6-T20/H6 6.784 7.168 3.28e+007 ga 377032 T20b/H6-A21b/H8 6.790 7.989 1.68e+007 ga 231054 T20b/Me-P/H1a 1.010 7.066 1.37e+006 ga 47569 T20b/Me-P/H1b 1.010 7.675 2.31e+006 ga 61122 T20b/Me-P/H1c 1.017 7.701 3.24e+004 ga 73052 T20b/Me-P/H2a' 1.007 6.497 3.89e+005 ga 35200 T20b/Me-P/H2b 1.011 7.187 3.18e+006 ga 80998 T20b/Me-P/H2c 1.012 7.286 1.29e+006 ga 61022 T20b/Me-A1b/H8 1.010 7.701 2.41e+005 ga 73052 T20b/Me-A2b/H2 1.011 7.599 2.62e+005 ga 42482 T20b/Me-A3b/H2 1.010 7.503 5.72e+005 ga 54748 T20b/Me-T19b/H1' 1.009 6.327 6.79e+005 ga 69438 T20b/Me-T19b/H6 1.007 7.800 5.28e+005 ga 47875 T20b/Me-T20b/H6 1.009 6.780 9.51e+006 ga 1472489 T20b/Me-A21b/H2 1.009 7.458 6.58e+005 ga 139508 A21b/H1'-G18b/H8 6.035 7.704 3.66e+005 ga 599185 A21b/H1'-A21b/H2 6.035 7.456 9.15e+005 ga 215987 A21b/H1'-A21b/H8 6.035 7.984 5.97e+006 ga 547204 A21b/H1'-G22b/H1 6.034 11.011 3.36e+007 ga 237121 A21b/H2-P/H1c 7.455 7.698 6.48e+007 ga 574126 A21b/H2-A3b/H2 7.466 7.506 8.25e+008 ga 3983412 A21b/H2-A21/H2 7.456 8.080 2.45e+006 ga 254255 A21b/H2'-G18b/H8 2.670 7.707 3.11e+006 ga 1799755 A21b/H2'-A21b/H1' 2.674 6.034 3.27e+006 ga 804425 A21b/H2'-A21b/H2'' 2.665 2.873 2.17e+007 ga 855834 A21b/H2'-A21b/H8 2.666 7.984 1.68e+007 ga 1144440 A21b/H2'-G22b/H1 2.670 11.004 2.24e+006 ga 198182 A21b/H2''-G18b/H8 2.873 7.703 3.03e+006 ga 243297 A21b/H2''-A21b/H1' 2.873 6.036 6.74e+006 ga 369379 A21b/H2''-A21b/H8 2.873 7.984 1.23e+007 ga 1217087 A21b/H2''-G22b/H1 2.884 11.001 1.05e+005 ga 195416 A21b/H3'-G18b/H8 4.971 7.703 7.40e+006 ga 223968 A21b/H3'-T20b/H1' 4.973 5.823 3.92e+006 ga 147462 A21b/H3'-A21b/H1' 4.973 6.035 2.90e+006 ga 276048 A21b/H3'-A21b/H8 4.973 7.984 5.60e+006 ga 598342 A21b/H3'-G22b/H1 4.973 10.992 1.34e+006 ga 37241 A21b/H4'-P/H1c' 4.348 7.730 -1.23e+009 ga 107571 A21b/H4'-P/H1d 4.332 8.683 6.71e+005 ga 59480 A21b/H4'-P/H2d 4.337 8.367 1.97e+006 ga 72693 A21b/H4'-P/H3d 4.337 7.991 1.52e+006 ga 219401 A21b/H4'-T20b/H1' 4.329 5.831 4.70e+003 ga 154599 A21b/H4'-T20b/H6 4.333 6.787 2.06e+006 ga 69049 A21b/H4'-A21b/H1' 4.336 6.035 3.51e+006 ga 238552 A21b/H4'-A21b/H8 4.337 7.984 8.72e+005 ga 219401 A21b/H5'-P/H2d 3.740 8.366 1.58e+006 ga 42617 A21b/H5'-T20b/H1' 3.728 5.830 -1.28e+006 ga 202482 A21b/H5'-T20b/H6 3.738 6.781 2.10e+005 ga 95849 A21b/H5'-A21b/H8 3.738 7.984 7.06e+005 ga 151087 A21b/H5''-T20b/H1' 3.993 5.839 2.21e+008 ga 210897 A21b/H5''-T20b/H6 3.972 6.783 2.35e+006 ga 100058 A21b/H5''-A21b/H1' 3.995 6.035 3.65e+008 ga 118316 A21b/H5''-A21b/H8 3.979 7.982 7.09e+006 ga 221754 A21b/H8-G18b/H8 7.984 7.703 1.07e+007 ga 772412 A21b/H8-T19b/H2' 7.984 2.361 7.63e+006 ga 222070 A21b/H8-A21/H8 7.983 8.154 1.09e+007 ga 427848 G22b/H1-P/H1b 10.993 7.671 3.17e+005 ga 41390 G22b/H1-P/H2c 11.003 7.286 6.99e+005 ga 37714 G22b/H1-p/H3c 11.004 6.827 3.53e+005 ga 30046 G22b/H1-G4b/H1 10.992 11.368 5.69e+004 ga 153220 G22b/H1-G18b/H1 11.003 11.512 1.57e+006 ga 94019 G22b/H1-G18b/H8 11.001 7.701 7.60e+005 ga 75746 G22b/H1-A21b/H1' 11.002 6.038 1.05e+006 ga 96079 G22b/H1-A21b/H2 11.003 7.458 7.78e+005 ga 224408 G22b/H1-A21b/H8 11.000 7.983 1.17e+006 ga 50506 G22b/H1'-P/H1d 5.871 8.679 -5.19e+006 ga 134540 G22b/H1'-P/H1m2 5.863 6.006 1.62e+008 ga 359327 G22b/H1'-P/H2d' 5.853 8.424 1.24e+008 ga 112908 G22b/H1'-G22b/H8 5.862 6.825 1.45e+007 ga 2611933 G22b/H1'-G23b/H8 5.862 7.842 5.35e+006 ga 434447 G22b/H2'-G17b/H1 2.795 11.000 1.79e+006 ga 75092 G22b/H2'-G22b/H1' 2.798 5.869 8.18e+006 ga 346532 G22b/H2'-G22b/H2'' 2.796 3.420 1.27e+007 ga 471943 G22b/H2'-G22b/H8 2.792 6.822 8.61e+006 ga 754617 G22b/H2'-G23b/H8 2.798 7.843 1.53e+007 ga 1029465 G22b/H2''-G17b/H1 3.413 11.009 6.16e+006 ga 84979 G22b/H2''-G22b/H1' 3.430 5.856 6.86e+006 ga 162022 G22b/H2''-G22b/H8 3.420 6.825 3.80e+006 ga 275590 G22b/H2''-G23b/H8 3.420 7.842 6.91e+006 ga 711414 G22b/H3'-G17b/H1 4.910 11.000 6.94e+005 ga 94049 G22b/H3'-A21b/H2 4.918 7.456 7.64e+007 ga 106258 G22b/H3'-G22b/H1' 4.920 5.864 6.60e+006 ga 225121 G22b/H3'-G22b/H8 4.918 6.825 3.55e+006 ga 273574 G22b/H3'-G23b/H8 4.918 7.842 5.53e+006 ga 743344 G22b/H4'-G22b/H8 4.577 6.825 1.03e+006 ga 148114 G22b/H5'-P/H2d 4.089 8.366 -1.24e+009 ga 83165 G22b/H5'-G22b/H1' 4.096 5.856 5.58e+008 ga 291769 G22b/H5'-G22b/H8 4.094 6.825 1.51e+006 ga 408187 G22b/H5''-P/H1c 4.159 7.707 -4.43e+006 ga 436792 G22b/H5''-G22b/H1' 4.154 5.872 2.52e+008 ga 321224 G22b/H5''-G22b/H8 4.128 6.818 1.93e+008 ga 130059 G22b/H8-G22/H8 6.827 7.050 3.35e+007 ga 608329 G22b/H8-G23b/H8 6.825 7.843 3.13e+006 ga 212029 G22bb/H4'-G23b/H8 4.577 7.841 1.89e+006 ga 216451 G23b/H1-G4b/H1 11.344 11.348 1.40e+008 ga 3432596 G23b/H1-G5b/H1 11.337 11.551 1.38e+006 ga 138910 G23b/H1-G5b/H8 11.341 7.679 1.72e+006 ga 136547 G23b/H1-G22b/H8 11.355 6.826 5.08e+005 ga 110419 G23b/H1-G24b/H8 11.345 7.235 4.10e+005 ga 33466 G23b/H1'-G22b/H8 5.663 6.825 8.35e+006 ga 505039 G23b/H1'-G23b/H8 5.663 7.841 3.79e+006 ga 428008 G23b/H1'-G24b/H8 5.663 7.235 7.95e+006 ga 1061438 G23b/H2'-G22b/H8 2.510 6.828 1.78e+007 ga 102283 G23b/H2'-G23b/H1' 2.498 5.663 7.91e+006 ga 279993 G23b/H2'-G23b/H2'' 2.498 2.570 -6.27e+007 ga 3832581 G23b/H2'-G23b/H8 2.491 7.841 2.88e+006 ga 1584804 G23b/H2'-G24b/H8 2.494 7.233 3.77e+006 ga 645870 G23b/H2''-G22b/H8 2.559 6.825 1.38e+006 ga 127298 G23b/H2''-G23b/H1' 2.570 5.663 5.40e+006 ga 357373 G23b/H2''-G23b/H8 2.568 7.841 6.22e+006 ga 1220075 G23b/H2''-G24b/H8 2.568 7.235 4.86e+006 ga 924783 G23b/H3'-G23b/H1' 4.939 5.660 4.92e+006 ga 215860 G23b/H3'-G23b/H8 4.939 7.842 2.56e+006 ga 683693 G23b/H3'-G24b/H8 4.939 7.235 3.26e+006 ga 321141 G23b/H4'-G22b/H1' 4.324 5.872 2.40e+008 ga 149620 G23b/H4'-G22b/H8 4.338 6.835 -1.66e+005 ga 149913 G23b/H4'-G23b/H1' 4.332 5.666 3.53e+006 ga 234361 G23b/H4'-G23b/H8 4.342 7.851 -4.60e+008 ga 107834 G23b/H4'-G24b/H8 4.335 7.235 3.81e+006 ga 164622 G23b/H5'-G22b/H8 4.114 6.836 -6.16e+007 ga 123901 G23b/H5'-G23b/H1' 4.106 5.663 2.42e+008 ga 214962 G23b/H5'-G23b/H8 4.093 7.858 -1.37e+005 ga 148058 G23b/H5''-G23b/H1' 4.141 5.680 3.79e+002 ga 469069 G23b/H5''-G23b/H8 4.142 7.847 -9.62e+007 ga 232759 G24b/H1-G5b/H1 10.592 11.548 1.22e+006 ga 52259 G24b/H1-G5b/H8 10.591 7.679 7.60e+005 ga 114451 G24b/H1-G6b/H1 10.590 10.919 1.71e+006 ga 95822 G24b/H1-G6b/H8 10.593 7.615 8.78e+005 ga 124780 G24b/H1-G16b/H1 10.586 11.132 9.70e+005 ga 84791 G24b/H1-G23b/H1 10.592 11.337 1.82e+006 ga 179288 G24b/H1-A25b/H2 10.591 7.446 1.29e+006 ga 301443 G24b/H1-A25b/H8 10.588 7.697 4.83e+004 ga 72067 G24b/H1'-G24b/H8 5.762 7.235 5.78e+006 ga 550015 G24b/H1'-A25b/H2 5.762 7.448 8.94e+006 ga 285888 G24b/H1'-A25b/H8 5.762 7.697 4.40e+006 ga 587627 G24b/H2'-G24b/H1' 1.976 5.764 5.50e+006 ga 364368 G24b/H2'-G24b/H2'' 1.973 2.349 2.54e+007 ga 1377355 G24b/H2'-G24b/H8 1.976 7.236 1.31e+007 ga 1171327 G24b/H2'-A25b/H2 1.975 7.448 2.42e+006 ga 244939 G24b/H2'-A25b/H8 1.974 7.699 3.45e+007 ga 794020 G24b/H2'-A26b/H2 1.971 6.958 3.75e+006 ga 107176 G24b/H2''-G24b/H1' 2.340 5.765 8.15e+005 ga 593621 G24b/H2''-G24b/H8 2.350 7.235 1.45e+006 ga 772018 G24b/H2''-A25b/H2 2.350 7.450 6.65e+006 ga 304696 G24b/H2''-A26b/H2 2.358 6.959 1.51e+007 ga 177318 G24b/H3'-G24b/H1' 4.806 5.762 1.40e+008 ga 331811 G24b/H3'-G24b/H8 4.805 7.235 3.89e+006 ga 629406 G24b/H3'-A25b/H2 4.805 7.448 5.15e+006 ga 217636 G24b/H4'-G24b/H1' 4.267 5.762 2.73e+006 ga 323969 G24b/H4'-G24b/H8 4.260 7.230 3.33e+008 ga 174028 G24b/H4'-A25b/H8 4.260 7.689 2.61e+008 ga 171193 G24b/H5'&H5''-G24b/H1' 4.126 5.770 8.74e+008 ga 169005 G24b/H5'&H5''-G24b/H8 4.118 7.237 2.86e+006 ga 422896 G24b/H8-G23b/H8 7.235 7.841 4.17e+006 ga 317454 A25b/H1'-A25b/H2 5.903 7.448 5.08e+006 ga 279546 A25b/H1'-A25b/H8 5.903 7.697 1.04e+007 ga 1933821 A25b/H1'-A26b/H2 5.903 6.959 5.58e+006 ga 290443 A25b/H1'-A26b/H8 5.901 8.080 1.95e+006 ga 254514 A25b/H2-A26b/H2 7.448 6.959 3.62e+007 ga 170270 A25b/H2'&H2''-G24b/H1' 2.417 5.763 1.14e+007 ga 185874 A25b/H2'&H2''-A25b/H1' 2.419 5.903 2.40e+007 ga 915126 A25b/H2'&H2''-A25b/H2 2.417 7.448 2.52e+007 ga 246053 A25b/H2'&H2''-A25b/H8 2.437 7.698 9.29e+008 ga 2878162 A25b/H2'&H2''-A26b/H2 2.415 6.960 6.48e+006 ga 265385 A25b/H2'&H2''-A26b/H8 2.437 8.060 5.82e+008 ga 104371 A25b/H3'-A25b/H1' 4.838 5.901 3.91e+007 ga 316200 A25b/H3'-A25b/H2 4.840 7.448 -1.88e+007 ga 145871 A25b/H3'-A25b/H8 4.840 7.697 6.88e+006 ga 1075923 A25b/H3'-A26b/H2 4.840 6.958 2.26e+007 ga 120261 A25b/H3'-A26b/H8 4.840 8.079 1.00e+006 ga 269286 A25b/H4'-A25b/H1' 4.176 5.909 -3.17e+006 ga 387571 A25b/H4'-A25b/H8 4.194 7.703 2.77e+006 ga 483061 A25b/H4'-A26b/H8 4.183 8.089 3.38e+006 ga 56539 A25b/H5'-A25b/H1' 3.995 5.909 -1.71e+008 ga 217370 A25b/H5'-A25b/H8 3.986 7.691 2.42e+006 ga 257451 A25b/H5''-A25b/H1' 4.019 5.913 8.26e+005 ga 227913 A25b/H5''-A25b/H8 4.012 7.699 5.08e+006 ga 500673 A25b/H8-G24b/H8 7.697 7.235 7.64e+007 ga 550997 A25b/H8-A26b/H2 7.697 6.959 5.85e+006 ga 471794 A25b/H8-A26b/H8 7.697 8.079 1.56e+006 ga 237873 A26b/H1'-A26b/H2 6.128 6.958 -3.18e+006 ga 83763 A26b/H1'-A26b/H8 6.126 8.078 2.79e+006 ga 823888 A26b/H2-A25b/H2 6.958 7.448 2.77e+007 ga 248754 A26b/H2-A25b/H8 6.958 7.692 3.88e+006 ga 392788 A26b/H2-A26b/H8 6.956 8.079 1.60e+006 ga 132951 A26b/H2'-A26b/H1' 2.558 6.128 6.51e+006 ga 484937 A26b/H2'-A26b/H2 2.558 6.958 4.67e+006 ga 111087 A26b/H2'-A26b/H8 2.557 8.077 1.58e+007 ga 3069230 A26b/H2''-A26b/H1' 2.361 6.127 7.20e+006 ga 1004291 A26b/H2''-A26b/H2 2.353 6.959 -2.43e+006 ga 177318 A26b/H2''-A26b/H2' 2.370 2.558 5.02e+007 ga 3621169 A26b/H2''-A26b/H8 2.376 8.081 1.18e+006 ga 1114733 A26b/H3'-A25b/H8 4.547 7.696 9.89e+005 ga 138262 A26b/H3'-A26b/H1' 4.551 6.128 1.40e+005 ga 75081 A26b/H3'-A26b/H8 4.553 8.077 3.30e+006 ga 1019284 A26b/H4'-A26b/H1' 4.087 6.129 3.60e+005 ga 464829 A26b/H4'-A26b/H8 4.082 8.081 3.57e+006 ga 264591 A26b/H5'&H5''-A26b/H1' 4.004 6.120 4.77e+004 ga 108475 A26b/H5'&H5''-A26b/H8 4.004 8.077 3.28e+006 ga 602053 ; 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 . . 36159 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 36159 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _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 PH1a-H1b 6.989 7.577 PH1a-A3bH2 6.988 7.349 PH1a'-H1b' 6.940 7.576 PH1b'-A3bH2 7.571 7.350 PH1c-H1d 7.611 8.583 PH1c-A3bH2 7.610 7.351 PH1c'-H1d' 7.651 8.553 PH1d-A3bH2 8.582 7.350 PH2a-H2b 6.376 7.085 PH2a-A3bH2 6.377 7.349 PH2a'-H2b' 6.311 7.085 PH2b-A3bH2 7.086 7.349 PH2b'-G10bH8 7.085 7.427 PH2c-H2d 7.178 8.257 PH2c'-H2d' 7.196 8.324 PH2c'-A3bH2 7.197 7.349 PH2d-A3bH2 8.259 7.349 PH3a-H2a 5.852 6.379 PH3a'-H1a 5.849 6.989 PH3b-H2b 6.526 7.087 PH3b'-H2b' 6.486 7.085 PH3c-H3d 6.709 7.863 PH3c-A3bH2 6.710 7.350 PH3d-A3bH2 7.865 7.349 PH3d-A21bH1' 7.864 5.942 PH3d'-H3c' 7.865 6.711 PHe1-He2 2.931 3.190 PHf1-Hf2 2.734 2.873 A1H2-A1bH2 7.402 7.637 A1H8-A1bH8 7.301 7.563 A1bH1'-H2 5.680 7.638 A1bH1'-H8 5.679 7.562 A1bH1'-A2bH8 5.680 7.674 A1bH2'-H1' 1.910 5.680 A1bH2'-H2 1.906 7.636 A1bH2'-H8 1.905 7.565 A1bH2'-A2bH2 1.907 7.472 A1bH2''-H1' 2.143 5.680 A1bH2''-H2 2.141 7.637 A1bH2''-H8 2.141 7.565 A1bH2''-A9bH2 2.142 7.848 A1bH3'-H1' 4.482 5.682 A1bH3'-H8 4.483 7.565 A1bH3'-A2bH8 4.482 7.673 A1bH4'-H1' 3.899 5.681 A1bH4'-H8 3.898 7.565 A1bH4'-A2bH8 3.896 7.675 A1bH5'-H1' 3.813 5.681 A1bH5'-H8 3.813 7.565 A1bH5'-A2bH1' 3.813 5.483 A1bH5'-A2bH8 3.813 7.675 A1bH5''-H1' 3.387 5.681 A1bH5''-H2 3.387 7.637 A1bH5''-H8 3.388 7.565 A1bH5''-A2bH8 3.388 7.675 A1bH8-A2bH2 7.564 7.472 A2H2-A2bH2 7.382 7.471 A2bH1'-A1bH2 5.481 7.638 A2bH1'-A1bH8 5.482 7.564 A2bH1'-H2 5.481 7.472 A2bH1'-H3' 5.483 4.643 A2bH1'-H8 5.482 7.673 A2bH2'&H2''-H1' 2.135 5.481 A2bH2'&H2''-H2 2.136 7.472 A2bH2'&H2''-H8 2.133 7.674 A2bH4'-H1' 4.064 5.481 A2bH4'-H8 4.063 7.673 A2bH5'-A1bH1' 3.738 5.681 A2bH5'-A1bH8 3.737 7.565 A2bH5'-H1' 3.740 5.483 A2bH5'-H8 3.739 7.674 A2bH5''-H1' 4.026 5.481 A2bH5''-H8 4.026 7.674 A2bH8-H3' 7.673 4.642 A3H2-A3bH2 7.246 7.348 A3bH1'-A2bH2 5.595 7.471 A3bH1'-H2 5.594 7.349 A3bH1'-H8 5.594 7.418 A3bH1'-A9bH2 5.595 7.850 A3bH2'-H1' 2.165 5.595 A3bH2'-H8 2.163 7.419 A3bH2''-H1' 2.014 5.594 A3bH2''-H8 2.015 7.419 A3bH3'-PH1a 4.843 6.981 A3bH3'-H1' 4.845 5.594 A3bH3'-H8 4.846 7.418 A3bH4'-H1' 4.185 5.593 A3bH4'-H8 4.186 7.419 A3bH5'&H5''-H2 4.041 7.350 A3bH5'&H5''-H8 4.037 7.421 A3bH8-A3H8 7.419 7.750 G4bH1'-H8 4.804 6.798 G4bH2'-H8 3.045 6.797 G4bH2''-H8 2.429 6.799 G4bH3'-H1' 4.480 4.805 G4bH3'-G5bH8 4.481 7.595 G4bH4'-G5bH8 3.784 7.595 G4bH5'-PH1c 3.602 7.610 G4bH5'-PH1d 3.599 8.584 G4bH5'-PH2b 3.599 7.086 G4bH5'-PH2c 3.600 7.179 G4bH5'-PH2d 3.600 8.258 G4bH5'-PH3c' 3.601 6.711 G4bH5'-PH3d' 3.600 7.865 G4bH5'-H8 3.599 6.798 G4bH5'-G5bH8 3.600 7.594 G4bH5''-PH1a 3.347 6.989 G4bH5''-H8 3.350 6.799 G4bH5''-G5bH8 3.347 7.594 G4bH8-G4H8 6.799 6.901 G5bH1'-G4bH8 5.382 6.799 G5bH1'-H8 5.380 7.595 G5bH1'-G6bH8 5.380 7.501 G5bH2'-H1' 2.344 5.380 G5bH2'-H8 2.340 7.594 G5bH2''-H1' 2.396 5.381 G5bH2''-H8 2.398 7.594 G5bH3'-H8 4.733 7.594 G5bH4'-G4bH8 3.951 6.798 G5bH4'-H1' 3.950 5.380 G5bH4'-H8 3.948 7.595 G5bH5'-G4bH8 3.369 6.799 G5bH5'-H8 3.367 7.595 G5bH5''-G4bH8 3.850 6.798 G5bH5''-H1' 3.853 5.382 G5bH5''-H8 3.853 7.594 G5bH5''-G6bH1' 3.854 6.120 G5bH8-G5H8 7.596 7.671 G6bH1'-H8 6.119 7.502 G6bH2'-H1' 2.282 6.118 G6bH2'-H8 2.278 7.502 G6bH2''-H1' 2.364 6.118 G6bH2''-H8 2.364 7.502 G6bH3'-H1' 4.913 6.119 G6bH3'-H8 4.913 7.503 G6bH3'-T7bH6 4.915 7.697 G6bH4'-H1' 3.954 6.118 G6bH4'-H8 3.953 7.503 G6bH5'&H5''-H8 3.890 7.503 G6bH5'&H5''-T7bH6 3.897 7.698 G6bH8-G6H8 7.503 7.579 T7H6-T7bH6 7.587 7.697 T7bH1'-H6 6.283 7.697 T7bH2'-H1' 2.120 6.284 T7bH2'-H6 2.121 7.697 T7bH2''-H1' 2.440 6.283 T7bH2''-H6 2.438 7.698 T7bH4'-H1' 4.358 6.283 T7bH4'-H6 4.358 7.698 T7bH4'-T8bH6 4.359 7.834 T7bH5'-H1' 4.121 6.283 T7bH5'-H6 4.120 7.697 T7bH5'-T8bH6 4.120 7.835 T7bH5''-H1' 3.950 6.284 T7bH5''-H6 3.952 7.697 T7bH6-H3' 7.694 4.649 T7bMe-G6bH3' 1.819 4.912 T7bMe-H6 1.817 7.697 T8H6-T8bH6 7.521 7.834 T8bH1'-H6 6.521 7.835 T8bH1'-A9bH8 6.522 8.050 T8bH2'&H2''-H1' 2.458 6.521 T8bH2'&H2''-H6 2.458 7.834 T8bH2'&H2''-A9bH8 2.459 8.050 T8bH3'-H1' 4.953 6.522 T8bH3'-H6 4.952 7.835 T8bH3'-A9bH8 4.952 8.052 T8bH4'-PH1d 4.521 8.581 T8bH4'-PH2d 4.518 8.259 T8bH4'-H1' 4.520 6.522 T8bH4'-H6 4.522 7.833 T8bH5'-H1' 4.138 6.522 T8bH5'-H6 4.134 7.835 T8bH5''-H1' 3.950 6.522 T8bH5''-H6 3.954 7.834 T8bMe-T7bH6 1.965 7.698 T8bMe-H6 1.967 7.834 A9bH1'-H2 6.170 7.848 A9bH1'-H8 6.170 8.052 A9bH2-A9H2 7.848 7.966 A9bH2'&H2''-H1' 2.112 6.171 A9bH2'&H2''-H8 2.111 8.051 A9bH3'-H8 4.691 8.053 A9bH4'-H1' 4.373 6.171 A9bH4'-H8 4.376 8.051 A9bH5'-H8 4.016 8.052 A9bH5''-H8 3.997 8.052 A9bH8-A2bH2 8.051 7.472 A9bH8-A9H8 8.051 8.180 G10H8-G10bH8 7.335 7.425 G10bH1'-PH2d 5.673 8.259 G10bH1'-H8 5.671 7.427 G10bH1'-G11bH8 5.669 7.701 G10bH2'-H1' 2.665 5.670 G10bH2'-H8 2.669 7.426 G10bH2'-G11bH8 2.669 7.701 G10bH2''-PH1c' 3.196 7.651 G10bH2''-PH1d' 3.195 8.554 G10bH2''-H1' 3.193 5.670 G10bH2''-H8 3.195 7.426 G10bH2''-G11bH8 3.192 7.701 G10bH4'-H1' 4.184 5.670 G10bH4'-H8 4.185 7.426 G10bH5'-H1' 3.816 5.669 G10bH5'-H8 3.817 7.426 G10bH5'-G11bH8 3.817 7.701 G10bH5''-H1' 4.076 5.670 G10bH5''-H8 4.076 7.427 G10bH8-H3' 7.425 4.645 G11bH1'-G10bH8 5.476 7.425 G11bH1'-H8 5.476 7.703 G11bH1'-G12bH8 5.476 7.731 G11bH2'-H1' 2.329 5.472 G11bH2'-H8 2.328 7.701 G11bH2'-G12bH8 2.328 7.731 G11bH2''-H1' 2.424 5.474 G11bH2''-H8 2.423 7.701 G11bH3'-H1' 4.818 5.476 G11bH3'-G12bH8 4.818 7.731 G11bH4'-H1' 4.185 5.476 G11bH4'-H8 4.184 7.701 G11bH4'-G12bH8 4.183 7.731 G11bH5'&H5''-H8 4.088 7.701 G11bH8-G11H8 7.700 7.892 G12bH1'-H8 6.110 7.731 G12bH2'-H1' 2.481 6.109 G12bH2'-H8 2.482 7.731 G12bH2'-T13bH6 2.480 7.384 G12bH2''-H1' 2.411 6.109 G12bH2''-H8 2.413 7.731 G12bH2''-T13bH6 2.413 7.384 G12bH3'-H1' 4.881 6.109 G12bH3'-H8 4.880 7.731 G12bH3'-T13bH6 4.880 7.386 G12bH4'-H1' 4.369 6.111 G12bH4'-H8 4.369 7.730 G12bH5'-H1' 4.106 6.111 G12bH5'-H8 4.104 7.731 G12bH5''-H1' 4.081 6.111 G12bH5''-H8 4.083 7.731 T13bH1'-H6 6.065 7.384 T13bH2'-H1' 2.196 6.064 T13bH2'-H6 2.194 7.384 T13bH2'-T14bH6 2.191 6.500 T13bH2''-H1' 2.295 6.064 T13bH2''-H6 2.295 7.384 T13bH2''-T14bH6 2.300 6.500 T13bH3'-G12bH1' 4.544 6.110 T13bH3'-H1' 4.545 6.064 T13bH3'-H6 4.544 7.384 T13bH4'-G12bH1' 4.036 6.110 T13bH4'-G12bH8 4.041 7.732 T13bH4'-H1' 4.036 6.064 T13bH4'-H6 4.037 7.385 T13bH5'-G12bH1' 3.906 6.111 T13bH5'-G12bH8 3.910 7.732 T13bH5'-H1' 3.906 6.065 T13bH5'-H6 3.905 7.384 T13bH5''-G12bH1' 3.985 6.109 T13bH5''-G12bH8 3.987 7.732 T13bH5''-H1' 3.987 6.065 T13bH5''-H6 3.985 7.385 T13bH6-H3' 7.385 4.552 T13bMe-H1' 1.678 6.064 T13bMe-H6 1.678 7.384 T14H6-T14bH6 6.444 6.500 T14bH1'-H6 5.173 6.499 T14bH1'-A15bH8 5.171 7.542 T14bH2'-H1' 1.151 5.170 T14bH2'-H6 1.149 6.499 T14bH2'-A15bH8 1.152 7.543 T14bH2''-G6bH3' 1.966 4.912 T14bH2''-H1' 1.959 5.167 T14bH2''-H6 1.962 6.499 T14bH2''-A15bH8 1.963 7.543 T14bH3'-H1' 4.308 5.169 T14bH3'-H6 4.308 6.499 T14bH3'-A15bH8 4.308 7.542 T14bH4'-G12bH1' 3.805 6.111 T14bH4'-T13bH1' 3.804 6.064 T14bH4'-H1' 3.804 5.169 T14bH4'-H6 3.802 6.499 T14bH4'-G16bH8 3.805 7.106 T14bH5'-G12bH1' 3.411 6.109 T14bH5'-H1' 3.414 5.169 T14bH5'-H6 3.413 6.500 T14bH5''-G12bH1' 3.622 6.110 T14bH5''-T13bH1' 3.624 6.066 T14bH5''-H1' 3.625 5.169 T14bH5''-H6 3.622 6.499 T14bMe-G12bH1' 1.122 6.111 T14bMe-G12bH8 1.123 7.730 T14bMe-T13bH6 1.125 7.383 T14bMe-H6 1.125 6.500 T14bMe-A25bH2 1.124 7.311 A15bH1'-H2 5.948 7.543 A15bH1'-H8 5.949 7.542 A15bH2'-H1' 2.052 5.948 A15bH2'-H8 2.056 7.544 A15bH2''-H1' 2.348 5.948 A15bH2''-H8 2.346 7.543 A15bH3'-H1' 4.472 5.947 A15bH3'-H8 4.473 7.543 A15bH4'-H1' 3.812 5.947 A15bH4'-H8 3.811 7.543 A15bH5'-T14bH1' 2.658 5.168 A15bH5'-H1' 2.657 5.947 A15bH5'-H8 2.655 7.543 A15bH5'-G16bH8 2.658 7.104 A15bH5''-T14bH1' 3.154 5.166 A15bH5''-H1' 3.155 5.949 A15bH5''-H8 3.155 7.544 A15bH5''-G16bH8 3.152 7.105 G16bH1'-H3' 5.871 4.655 G16bH1'-H8 5.870 7.105 G16bH2'-H1' 3.307 5.871 G16bH2'-H3' 3.309 4.655 G16bH2'-H8 3.305 7.105 G16bH2''-H1' 2.786 5.873 G16bH2''-H3' 2.788 4.659 G16bH2''-H8 2.784 7.105 G16bH4'-H1' 4.269 5.870 G16bH4'-H8 4.264 7.104 G16bH5'-H1' 4.090 5.870 G16bH5'-H8 4.090 7.106 G16bH5''-H1' 4.166 5.869 G16bH5''-H8 4.168 7.106 G16bH5''-G17bH8 4.168 7.181 G16bH8-G16H8 7.105 7.177 G17bH1'-H8 5.601 7.184 G17bH1'-G18bH8 5.600 7.618 G17bH2'&H2''-H1' 2.247 5.600 G17bH2'&H2''-H8 2.246 7.180 G17bH3'-H1' 4.811 5.600 G17bH3'-H8 4.810 7.183 G17bH4'-H1' 4.088 5.599 G17bH4'-H8 4.090 7.180 G17bH5'-H8 3.948 7.180 G17bH5''-G16bH8 4.020 7.106 G17bH5''-H1' 4.019 5.599 G17bH5''-H8 4.020 7.180 G18H8-G18bH8 7.250 7.617 G18bH1'-H8 5.913 7.619 G18bH1'-T19bH6 5.914 7.707 G18bH2'-H1' 2.568 5.913 G18bH2'-H8 2.571 7.617 G18bH2''-H1' 2.537 5.913 G18bH2''-H8 2.538 7.618 G18bH3'-G17bH8 5.016 7.183 G18bH3'-H1' 5.020 5.912 G18bH3'-H8 5.021 7.617 G18bH3'-T19bH6 5.021 7.707 G18bH4'-G17bH1' 4.303 5.600 G18bH4'-H1' 4.300 5.913 G18bH4'-H8 4.301 7.618 G18bH5'-H1' 4.016 5.913 G18bH5'-H8 4.020 7.618 G18bH5''-H8 4.086 7.617 T19bH1'-H6 6.231 7.707 T19bH2'-H1' 2.262 6.231 T19bH2'-H6 2.258 7.706 T19bH2''-H1' 2.378 6.231 T19bH2''-H6 2.377 7.707 T19bH3'-H1' 4.818 6.231 T19bH3'-H6 4.817 7.706 T19bH4'-H1' 4.274 6.231 T19bH4'-H6 4.276 7.705 T19bH5'-H6 4.080 7.708 T19bH5''-H1' 4.149 6.232 T19bH5''-H6 4.143 7.707 T19bH6-T19H6 7.707 7.776 T19bMe-G18bH1' 1.797 5.912 T19bMe-H1' 1.795 6.231 T19bMe-H6 1.796 7.706 T20bH1'-H6 5.728 6.660 T20bH1'-A21bH8 5.725 7.898 T20bH2'-H1' 0.649 5.725 T20bH2'-H6 0.648 6.660 T20bH2''-H1' 1.501 5.727 T20bH2''-H6 1.495 6.659 T20bH2''-A21bH8 1.499 7.896 T20bH3'-H1' 4.478 5.727 T20bH3'-H6 4.477 6.659 T20bH3'-A21bH8 4.478 7.896 T20bH4'-H1' 3.969 5.727 T20bH4'-H6 3.970 6.659 T20bH5'-H1' 3.744 5.726 T20bH5'-H6 3.745 6.660 T20bH5''-H1' 3.786 5.727 T20bH5''-H6 3.783 6.660 T20bH6-T20H6 6.659 7.087 T20bMe-T19bH1' 0.877 6.231 T20bMe-H6 0.876 6.659 T20bMe-A21bH2 0.877 7.373 A21H2-A21bH2 8.006 7.372 A21bH1'-PH1c 5.942 7.610 A21bH1'-PH2c' 5.941 7.196 A21bH1'-PH3c' 5.942 6.711 A21bH1'-PH3d 5.942 7.865 A21bH1'-H8 5.940 7.897 A21bH2-A21H2 7.373 8.006 A21bH2'-H1' 2.767 5.942 A21bH2'-H8 2.763 7.897 A21bH2''-H1' 2.572 5.941 A21bH2''-H8 2.571 7.897 A21bH3'-H1' 4.871 5.940 A21bH3'-H8 4.871 7.898 A21bH4'-PH2d 4.243 8.258 A21bH4'-PH3d 4.245 7.865 A21bH4'-T20bH1' 4.245 5.725 A21bH4'-T20bH6 4.241 6.661 A21bH4'-H1' 4.245 5.941 A21bH4'-H8 4.244 7.896 A21bH5'-T20bH1' 3.627 5.727 A21bH5'-T20bH6 3.628 6.660 A21bH5'-H1' 3.626 5.941 A21bH5'-H8 3.627 7.897 A21bH5''-T20bH1' 3.867 5.726 A21bH5''-H1' 3.868 5.943 A21bH5''-H8 3.867 7.897 A21bH8-G18bH1' 7.896 5.914 A21bH8-A21H8 7.897 8.112 G22bH1'-H8 5.767 6.704 G22bH1'-G23bH8 5.767 7.753 G22bH2'-H1' 3.325 5.767 G22bH2'-H8 3.327 6.704 G22bH2''-H1' 2.695 5.767 G22bH2''-H8 2.697 6.704 G22bH3'-G23bH8 4.821 7.752 G22bH4'-H1' 4.482 5.766 G22bH4'-H8 4.481 6.705 G22bH4'-G23bH8 4.481 7.755 G22bH5'-H1' 3.975 5.767 G22bH5'-H8 3.980 6.705 G22bH5''-H1' 4.041 5.767 G22bH5''-H8 4.041 6.705 G22bH8-G22H8 6.702 6.947 G23bH1'-G22bH8 5.545 6.705 G23bH1'-H8 5.544 7.752 G23bH1'-G24bH8 5.546 7.136 G23bH2'-H1' 2.399 5.543 G23bH2'-H8 2.400 7.753 G23bH2'-G24bH8 2.395 7.136 G23bH2''-H1' 2.454 5.545 G23bH2''-H8 2.447 7.752 G23bH2''-G24bH8 2.452 7.136 G23bH3'-H1' 4.834 5.546 G23bH3'-H8 4.834 7.752 G23bH3'-G24bH8 4.836 7.136 G23bH4'-G22bH1' 4.216 5.767 G23bH4'-G22bH8 4.220 6.704 G23bH4'-H1' 4.217 5.544 G23bH4'-H8 4.215 7.752 G23bH4'-G24bH8 4.217 7.135 G23bH5'-H1' 3.995 5.545 G23bH5'-H8 3.993 7.754 G23bH5''-H1' 4.043 5.544 G23bH5''-H8 4.043 7.752 G23bH8-G23H8 7.752 7.778 G24bH1'-H8 5.652 7.135 G24bH2'-H1' 1.884 5.653 G24bH2'-H8 1.883 7.135 G24bH2''-H1' 2.239 5.652 G24bH2''-H8 2.239 7.137 G24bH3'-H8 4.721 7.137 G24bH4'-H1' 4.169 5.652 G24bH4'-H8 4.166 7.137 G24bH5'-H8 4.001 7.136 G24bH5''-H8 4.023 7.135 G24bH5''-A25bH8 4.022 7.564 A25bH1'-H2 5.771 7.311 A25bH1'-H3' 5.770 4.736 A25bH1'-H8 5.771 7.564 A25bH1'-A26bH8 5.771 7.931 A25bH2'-H1' 2.244 5.771 A25bH2'-H8 2.244 7.564 A25bH2''-H1' 2.300 5.770 A25bH2''-H3' 2.302 4.735 A25bH2''-H8 2.301 7.563 A25bH2''-A26bH8 2.302 7.932 A25bH4'-H1' 4.076 5.771 A25bH4'-H8 4.072 7.564 A25bH4'-A26bH8 4.077 7.932 A25bH5'-H1' 3.875 5.770 A25bH5'-H8 3.868 7.564 A25bH5''-H1' 3.910 5.772 A25bH5''-H8 3.912 7.564 A26H2-A26bH2 6.788 6.860 A26bH1'-H8 5.972 7.931 A26bH2'-H1' 2.425 5.973 A26bH2'-H8 2.426 7.932 A26bH2''-H1' 2.232 5.973 A26bH2''-H8 2.233 7.932 A26bH3'-H1' 4.417 5.974 A26bH3'-H8 4.420 7.931 A26bH4'-H1' 3.969 5.973 A26bH4'-H8 3.967 7.932 A26bH5'-H1' 3.885 5.974 A26bH5'-H8 3.884 7.932 A26bH5''-H1' 3.906 5.974 A26bH5''-H8 3.905 7.932 ; 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 . . 36159 2 stop_ save_