data_18524 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18524 _Entry.Title ; Solution structure of a parallel-stranded oligoisoguanine DNA pentaplex formed by d(T(iG)4T) in the presence of Cs ions ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-06-14 _Entry.Accession_date 2012-06-14 _Entry.Last_release_date 2012-06-19 _Entry.Original_release_date 2012-06-19 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . 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 Mijeong Kang . . . . 18524 2 Ben Heuberger . . . . 18524 3 John Chaput . C. . . 18524 4 Christopher Switzer . . . . 18524 5 Juli Feigon . . . . 18524 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18524 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID isoguanine . 18524 parallel-stranded . 18524 pentaplex . 18524 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18524 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 130 18524 '1H chemical shifts' 325 18524 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2013-02-20 2012-06-14 update BMRB 'update entry citation' 18524 1 . . 2012-07-23 2012-06-14 original author 'original release' 18524 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LUJ 'BMRB Entry Tracking System' 18524 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18524 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22767484 _Citation.Full_citation . _Citation.Title ; Solution structure of a parallel-stranded oligoisoguanine DNA pentaplex formed by d(T(iG)4 T) in the presence of Cs+ ions. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Angew. Chem. Int. Ed. Engl.' _Citation.Journal_name_full 'Angewandte Chemie (International ed. in English)' _Citation.Journal_volume 51 _Citation.Journal_issue 32 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 7952 _Citation.Page_last 7955 _Citation.Year 2012 _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 Mijeong Kang . . . . 18524 1 2 Ben Heuberger . . . . 18524 1 3 John Chaput . C. . . 18524 1 4 Christopher Switzer . . . . 18524 1 5 Juli Feigon . . . . 18524 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18524 _Assembly.ID 1 _Assembly.Name DNA_OUH _Assembly.BMRB_code . _Assembly.Number_of_components 5 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 DNA_1 1 $DNA_OUH A . yes native no no . . . 18524 1 2 DNA_2 1 $DNA_OUH B . yes native no no . . . 18524 1 3 DNA_3 1 $DNA_OUH C . yes native no no . . . 18524 1 4 DNA_4 1 $DNA_OUH D . yes native no no . . . 18524 1 5 DNA_5 1 $DNA_OUH E . yes native no no . . . 18524 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DNA_OUH _Entity.Sf_category entity _Entity.Sf_framecode DNA_OUH _Entity.Entry_ID 18524 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DNA_OUH _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B,C,D,E _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; TXXXXT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 6 _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 1880.268 _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 DT . 18524 1 2 2 IGU . 18524 1 3 3 IGU . 18524 1 4 4 IGU . 18524 1 5 5 IGU . 18524 1 6 6 DT . 18524 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 . DT 1 1 18524 1 . IGU 2 2 18524 1 . IGU 3 3 18524 1 . IGU 4 4 18524 1 . IGU 5 5 18524 1 . DT 6 6 18524 1 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 18524 _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 $DNA_OUH . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . 18524 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 18524 _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 $DNA_OUH . 'chemical synthesis' . . . . . . . . . . . . . . . . 18524 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_IGU _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_IGU _Chem_comp.Entry_ID 18524 _Chem_comp.ID IGU _Chem_comp.Provenance PDB _Chem_comp.Name 2'-DEOXYISOGUANINE-5'-MONOPHOSPHATE _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code IGU _Chem_comp.PDB_code IGU _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2016-11-17 _Chem_comp.Modified_date 2016-11-17 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces 0UH _Chem_comp.One_letter_code G _Chem_comp.Three_letter_code IGU _Chem_comp.Number_atoms_all 37 _Chem_comp.Number_atoms_nh 23 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H14N5O7P/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1 ; _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 DG _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 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H14 N5 O7 P' _Chem_comp.Formula_weight 347.221 _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 yes _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1BHR _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 C1C(C(OC1N2C=NC3=C(NC(=O)N=C32)N)COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.7.6 18524 IGU C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(NC(=O)N=C32)N)COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 18524 IGU GEQDRKVFKBSPSW-KVQBGUIXSA-N InChIKey InChI 1.03 18524 IGU ; InChI=1S/C10H14N5O7P/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1 ; InChI InChI 1.03 18524 IGU NC1=C2N=CN([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)C2=NC(=O)N1 SMILES_CANONICAL CACTVS 3.385 18524 IGU NC1=C2N=CN([CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)C2=NC(=O)N1 SMILES CACTVS 3.385 18524 IGU P(=O)(O)(O)OCC1OC(CC1O)N2C=NC3=C(N)NC(=O)N=C23 SMILES ACDLabs 12.01 18524 IGU 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 "2'-deoxy-2-oxo-2-hydroadenosine 5'-(dihydrogen phosphate)" 'SYSTEMATIC NAME' ACDLabs 12.01 18524 IGU ; [(2R,3S,5R)-5-(6-azanyl-2-oxidanylidene-1H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 18524 IGU 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 P P P P . P . . N 0 . . . 1 no no . . . . 9.313 . -3.551 . -29.892 . -4.812 -1.132 0.199 1 . 18524 IGU OP1 OP1 OP1 O1P . O . . N 0 . . . 1 no no . . . . 9.007 . -4.709 . -29.021 . -5.947 -0.210 -0.025 2 . 18524 IGU OP2 OP2 OP2 O2P . O . . N 0 . . . 1 no no . . . . 10.655 . -3.415 . -30.500 . -5.150 -2.111 1.432 3 . 18524 IGU OP3 OP3 OP3 O3P . O . . N 0 . . . 1 no yes . . . . . . . . . . -4.562 -2.009 -1.128 4 . 18524 IGU O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . 8.964 . -2.208 . -29.087 . -3.487 -0.282 0.537 5 . 18524 IGU C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . 8.939 . -0.975 . -29.811 . -2.987 0.751 -0.315 6 . 18524 IGU C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . 8.119 . 0.104 . -29.101 . -1.722 1.352 0.301 7 . 18524 IGU O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . 6.743 . -0.322 . -28.932 . -0.654 0.380 0.319 8 . 18524 IGU C3' C3' C3' C3' . C . . S 0 . . . 1 no no . . . . 8.706 . 0.408 . -27.716 . -1.163 2.485 -0.596 9 . 18524 IGU O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . 8.887 . 1.810 . -27.448 . -1.786 3.734 -0.289 10 . 18524 IGU C2' C2' C2' C2' . C . . N 0 . . . 1 no no . . . . 7.695 . -0.317 . -26.848 . 0.334 2.503 -0.202 11 . 18524 IGU C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . 6.355 . -0.133 . -27.563 . 0.579 1.112 0.414 12 . 18524 IGU N9 N9 N9 N9 . N . . N 0 . . . 1 no no . . . . 5.332 . -1.123 . -27.144 . 1.631 0.415 -0.331 13 . 18524 IGU C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . 5.507 . -2.414 . -26.707 . 1.568 0.020 -1.638 14 . 18524 IGU N7 N7 N7 N7 . N . . N 0 . . . 1 no no . . . . 4.408 . -3.069 . -26.479 . 2.675 -0.570 -1.978 15 . 18524 IGU C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 2.021 . -2.176 . -26.653 . 4.810 -1.083 -0.702 16 . 18524 IGU N6 N6 N6 N6 . N . . N 0 . . . 1 no no . . . . 1.325 . -3.252 . -26.286 . 5.496 -1.706 -1.708 17 . 18524 IGU C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 3.420 . -2.129 . -26.731 . 3.519 -0.592 -0.914 18 . 18524 IGU N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 1.324 . -1.021 . -26.983 . 5.370 -0.927 0.533 19 . 18524 IGU C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 1.917 . 0.176 . -27.374 . 4.689 -0.314 1.517 20 . 18524 IGU O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 1.224 . 1.153 . -27.640 . 5.215 -0.188 2.612 21 . 18524 IGU N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 3.276 . 0.198 . -27.440 . 3.468 0.170 1.329 22 . 18524 IGU C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 3.964 . -0.934 . -27.125 . 2.857 0.047 0.154 23 . 18524 IGU HOP2 HOP2 HOP2 HOP2 . H . . N 0 . . . 0 no no . . . . 11.199 . -4.147 . -30.235 . -5.938 -2.655 1.297 24 . 18524 IGU HOP3 HOP3 HOP3 HOP3 . H . . N 0 . . . 0 no yes . . . . . . . . . . -3.831 -2.637 -1.053 25 . 18524 IGU H5' H5' H5' H5'1 . H . . N 0 . . . 1 no no . . . . 9.971 . -0.614 . -29.928 . -2.751 0.332 -1.293 26 . 18524 IGU H5'' H5'' H5'' H5'2 . H . . N 0 . . . 0 no no . . . . 8.499 . -1.157 . -30.803 . -3.742 1.529 -0.425 27 . 18524 IGU H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . 8.151 . 1.023 . -29.704 . -1.923 1.719 1.307 28 . 18524 IGU H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . 9.673 . -0.110 . -27.631 . -1.285 2.241 -1.652 29 . 18524 IGU HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 no yes . . . . 9.252 . 1.922 . -26.578 . -1.470 4.474 -0.824 30 . 18524 IGU H2' H2' H2' H2'1 . H . . N 0 . . . 1 no no . . . . 7.948 . -1.385 . -26.770 . 0.959 2.645 -1.084 31 . 18524 IGU H2'' H2'' H2'' H2'2 . H . . N 0 . . . 0 no no . . . . 7.661 . 0.127 . -25.842 . 0.526 3.285 0.533 32 . 18524 IGU H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . 5.985 . 0.890 . -27.397 . 0.869 1.216 1.460 33 . 18524 IGU H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 6.484 . -2.851 . -26.564 . 0.723 0.175 -2.292 34 . 18524 IGU HN61 HN61 HN61 HN61 . H . . N 0 . . . 0 no no . . . . 0.348 . -3.041 . -26.308 . 5.086 -1.811 -2.582 35 . 18524 IGU HN62 HN62 HN62 HN62 . H . . N 0 . . . 0 no no . . . . 1.517 . -4.004 . -26.916 . 6.391 -2.043 -1.549 36 . 18524 IGU HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 0.326 . -1.051 . -26.936 . 6.265 -1.260 0.701 37 . 18524 IGU 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 . DOUB P OP1 no N 1 . 18524 IGU 2 . SING P OP2 no N 2 . 18524 IGU 3 . SING P OP3 no N 3 . 18524 IGU 4 . SING P O5' no N 4 . 18524 IGU 5 . SING OP2 HOP2 no N 5 . 18524 IGU 6 . SING OP3 HOP3 no N 6 . 18524 IGU 7 . SING O5' C5' no N 7 . 18524 IGU 8 . SING C5' C4' no N 8 . 18524 IGU 9 . SING C5' H5' no N 9 . 18524 IGU 10 . SING C5' H5'' no N 10 . 18524 IGU 11 . SING C4' O4' no N 11 . 18524 IGU 12 . SING C4' C3' no N 12 . 18524 IGU 13 . SING C4' H4' no N 13 . 18524 IGU 14 . SING O4' C1' no N 14 . 18524 IGU 15 . SING C3' O3' no N 15 . 18524 IGU 16 . SING C3' C2' no N 16 . 18524 IGU 17 . SING C3' H3' no N 17 . 18524 IGU 18 . SING O3' HO3' no N 18 . 18524 IGU 19 . SING C2' C1' no N 19 . 18524 IGU 20 . SING C2' H2' no N 20 . 18524 IGU 21 . SING C2' H2'' no N 21 . 18524 IGU 22 . SING C1' N9 no N 22 . 18524 IGU 23 . SING C1' H1' no N 23 . 18524 IGU 24 . SING N9 C8 no N 24 . 18524 IGU 25 . SING N9 C4 no N 25 . 18524 IGU 26 . DOUB C8 N7 no N 26 . 18524 IGU 27 . SING C8 H8 no N 27 . 18524 IGU 28 . SING N7 C5 no N 28 . 18524 IGU 29 . SING C6 N6 no N 29 . 18524 IGU 30 . DOUB C6 C5 no N 30 . 18524 IGU 31 . SING C6 N1 no N 31 . 18524 IGU 32 . SING N6 HN61 no N 32 . 18524 IGU 33 . SING N6 HN62 no N 33 . 18524 IGU 34 . SING C5 C4 no N 34 . 18524 IGU 35 . SING N1 C2 no N 35 . 18524 IGU 36 . DOUB C2 O2 no N 36 . 18524 IGU 37 . SING C2 N3 no N 37 . 18524 IGU 38 . DOUB N3 C4 no N 38 . 18524 IGU 39 . SING N1 HN1 no N 39 . 18524 IGU stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18524 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 DNA 'natural abundance' . . 1 $DNA_OUH . . 0.7 . . mM . . . . 18524 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18524 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18524 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 18524 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 DNA 'natural abundance' . . 1 $DNA_OUH . . 0.7 . . mM . . . . 18524 2 2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 18524 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18524 _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' 50 . mM 18524 1 pH 6.3 . pH 18524 1 pressure 1 . atm 18524 1 temperature 300 . K 18524 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18524 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 18524 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18524 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18524 _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 . . 18524 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18524 2 'data analysis' 18524 2 'peak picking' 18524 2 stop_ save_ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 18524 _Software.ID 3 _Software.Type . _Software.Name xwinnmr _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 18524 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18524 3 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 18524 _Software.ID 4 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 18524 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18524 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18524 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18524 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 18524 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18524 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 500 . . . 18524 1 2 spentrometer_2 Bruker DRX . 600 . . . 18524 1 3 spectrometer_3 Bruker Avance . 800 . . . 18524 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 18524 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18524 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18524 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18524 1 4 '2D DQF-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18524 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18524 _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 18524 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 18524 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18524 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _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' . . . 18524 1 2 '2D 1H-1H NOESY' . . . 18524 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 DT H1' H 1 5.88 0.01 . 1 . . . . A 1 DT H1' . 18524 1 2 . 1 1 1 1 DT H2' H 1 1.66 0.01 . 1 . . . . A 1 DT H2' . 18524 1 3 . 1 1 1 1 DT H2'' H 1 2.07 0.01 . 1 . . . . A 1 DT H2'' . 18524 1 4 . 1 1 1 1 DT H3' H 1 4.57 0.01 . 1 . . . . A 1 DT H3' . 18524 1 5 . 1 1 1 1 DT H4' H 1 3.99 0.01 . 1 . . . . A 1 DT H4' . 18524 1 6 . 1 1 1 1 DT H5' H 1 3.89 0.01 . 1 . . . . A 1 DT H5' . 18524 1 7 . 1 1 1 1 DT H5'' H 1 3.59 0.01 . 1 . . . . A 1 DT H5'' . 18524 1 8 . 1 1 1 1 DT H6 H 1 7.26 0.01 . 1 . . . . A 1 DT H6 . 18524 1 9 . 1 1 1 1 DT H71 H 1 1.55 0.01 . 1 . . . . A 1 DT H71 . 18524 1 10 . 1 1 1 1 DT H72 H 1 1.55 0.01 . 1 . . . . A 1 DT H72 . 18524 1 11 . 1 1 1 1 DT H73 H 1 1.55 0.01 . 1 . . . . A 1 DT H73 . 18524 1 12 . 1 1 1 1 DT C1' C 13 87.8 0.1 . 1 . . . . A 1 DT C1' . 18524 1 13 . 1 1 1 1 DT C3' C 13 79 0.1 . 1 . . . . A 1 DT C3' . 18524 1 14 . 1 1 1 1 DT C4' C 13 88.6 0.1 . 1 . . . . A 1 DT C4' . 18524 1 15 . 1 1 1 1 DT C5' C 13 64.2 0.1 . 1 . . . . A 1 DT C5' . 18524 1 16 . 1 1 1 1 DT C6 C 13 139.4 0.1 . 1 . . . . A 1 DT C6 . 18524 1 17 . 1 1 2 2 IGU C1' C 13 85.3 0.1 . 1 . . . . A 2 0UH C1' . 18524 1 18 . 1 1 2 2 IGU C3' C 13 78.5 0.1 . 1 . . . . A 2 0UH C3' . 18524 1 19 . 1 1 2 2 IGU C4' C 13 88.1 0.1 . 1 . . . . A 2 0UH C4' . 18524 1 20 . 1 1 2 2 IGU H1' H 1 4.83 0.01 . 1 . . . . A 2 0UH H1' . 18524 1 21 . 1 1 2 2 IGU H2' H 1 2.8 0.01 . 1 . . . . A 2 0UH H2' . 18524 1 22 . 1 1 2 2 IGU H2'' H 1 2.93 0.01 . 1 . . . . A 2 0UH H2'' . 18524 1 23 . 1 1 2 2 IGU H3' H 1 4.94 0.01 . 1 . . . . A 2 0UH H3' . 18524 1 24 . 1 1 2 2 IGU H4' H 1 4.46 0.01 . 1 . . . . A 2 0UH H4' . 18524 1 25 . 1 1 2 2 IGU H5' H 1 3.88 0.01 . 1 . . . . A 2 0UH H5' . 18524 1 26 . 1 1 2 2 IGU H5'' H 1 3.97 0.01 . 1 . . . . A 2 0UH H5'' . 18524 1 27 . 1 1 2 2 IGU H8 H 1 8.21 0.01 . 1 . . . . A 2 0UH H8 . 18524 1 28 . 1 1 2 2 IGU HN1 H 1 13.42 0.01 . 1 . . . . A 2 0UH HN1 . 18524 1 29 . 1 1 2 2 IGU HN61 H 1 6.1 0.01 . 1 . . . . A 2 0UH HN61 . 18524 1 30 . 1 1 2 2 IGU HN62 H 1 10.3 0.01 . 1 . . . . A 2 0UH HN62 . 18524 1 31 . 1 1 3 3 IGU C1' C 13 87.4 0.1 . 1 . . . . A 3 0UH C1' . 18524 1 32 . 1 1 3 3 IGU C3' C 13 78.1 0.1 . 1 . . . . A 3 0UH C3' . 18524 1 33 . 1 1 3 3 IGU C4' C 13 87.5 0.1 . 1 . . . . A 3 0UH C4' . 18524 1 34 . 1 1 3 3 IGU C5' C 13 68.1 0.1 . 1 . . . . A 3 0UH C5' . 18524 1 35 . 1 1 3 3 IGU C8 C 13 140.3 0.1 . 1 . . . . A 3 0UH C8 . 18524 1 36 . 1 1 3 3 IGU H1' H 1 4.68 0.01 . 1 . . . . A 3 0UH H1' . 18524 1 37 . 1 1 3 3 IGU H2' H 1 2.73 0.01 . 1 . . . . A 3 0UH H2' . 18524 1 38 . 1 1 3 3 IGU H2'' H 1 2.85 0.01 . 1 . . . . A 3 0UH H2'' . 18524 1 39 . 1 1 3 3 IGU H3' H 1 5.03 0.01 . 1 . . . . A 3 0UH H3' . 18524 1 40 . 1 1 3 3 IGU H4' H 1 4.55 0.01 . 1 . . . . A 3 0UH H4' . 18524 1 41 . 1 1 3 3 IGU H5' H 1 4.24 0.01 . 1 . . . . A 3 0UH H5' . 18524 1 42 . 1 1 3 3 IGU H5'' H 1 4.32 0.01 . 1 . . . . A 3 0UH H5'' . 18524 1 43 . 1 1 3 3 IGU H8 H 1 8.15 0.01 . 1 . . . . A 3 0UH H8 . 18524 1 44 . 1 1 3 3 IGU HN1 H 1 14.11 0.01 . 1 . . . . A 3 0UH HN1 . 18524 1 45 . 1 1 3 3 IGU HN61 H 1 5.87 0.01 . 1 . . . . A 3 0UH HN61 . 18524 1 46 . 1 1 3 3 IGU HN62 H 1 10.17 0.01 . 1 . . . . A 3 0UH HN62 . 18524 1 47 . 1 1 4 4 IGU C1' C 13 84.3 0.1 . 1 . . . . A 4 0UH C1' . 18524 1 48 . 1 1 4 4 IGU C3' C 13 76.9 0.1 . 1 . . . . A 4 0UH C3' . 18524 1 49 . 1 1 4 4 IGU C4' C 13 84.5 0.1 . 1 . . . . A 4 0UH C4' . 18524 1 50 . 1 1 4 4 IGU C5' C 13 60.7 0.1 . 1 . . . . A 4 0UH C5' . 18524 1 51 . 1 1 4 4 IGU C8 C 13 140.8 0.1 . 1 . . . . A 4 0UH C8 . 18524 1 52 . 1 1 4 4 IGU H1' H 1 4.92 0.01 . 1 . . . . A 4 0UH H1' . 18524 1 53 . 1 1 4 4 IGU H2' H 1 2.34 0.01 . 1 . . . . A 4 0UH H2' . 18524 1 54 . 1 1 4 4 IGU H2'' H 1 2.54 0.01 . 1 . . . . A 4 0UH H2'' . 18524 1 55 . 1 1 4 4 IGU H3' H 1 5.06 0.01 . 1 . . . . A 4 0UH H3' . 18524 1 56 . 1 1 4 4 IGU H4' H 1 4.7 0.01 . 1 . . . . A 4 0UH H4' . 18524 1 57 . 1 1 4 4 IGU H5' H 1 4.17 0.01 . 1 . . . . A 4 0UH H5' . 18524 1 58 . 1 1 4 4 IGU H5'' H 1 4.28 0.01 . 1 . . . . A 4 0UH H5'' . 18524 1 59 . 1 1 4 4 IGU H8 H 1 8.02 0.01 . 1 . . . . A 4 0UH H8 . 18524 1 60 . 1 1 4 4 IGU HN1 H 1 14.36 0.01 . 1 . . . . A 4 0UH HN1 . 18524 1 61 . 1 1 4 4 IGU HN61 H 1 6.61 0.01 . 1 . . . . A 4 0UH HN61 . 18524 1 62 . 1 1 4 4 IGU HN62 H 1 10.27 0.01 . 1 . . . . A 4 0UH HN62 . 18524 1 63 . 1 1 5 5 IGU C1' C 13 84.7 0.1 . 1 . . . . A 5 0UH C1' . 18524 1 64 . 1 1 5 5 IGU C3' C 13 78.4 0.1 . 1 . . . . A 5 0UH C3' . 18524 1 65 . 1 1 5 5 IGU C4' C 13 86.6 0.1 . 1 . . . . A 5 0UH C4' . 18524 1 66 . 1 1 5 5 IGU C8 C 13 140.4 0.1 . 1 . . . . A 5 0UH C8 . 18524 1 67 . 1 1 5 5 IGU H1' H 1 5.72 0.01 . 1 . . . . A 5 0UH H1' . 18524 1 68 . 1 1 5 5 IGU H2' H 1 2.69 0.01 . 1 . . . . A 5 0UH H2' . 18524 1 69 . 1 1 5 5 IGU H2'' H 1 2.81 0.01 . 1 . . . . A 5 0UH H2'' . 18524 1 70 . 1 1 5 5 IGU H3' H 1 5.07 0.01 . 1 . . . . A 5 0UH H3' . 18524 1 71 . 1 1 5 5 IGU H4' H 1 4.7 0.01 . 1 . . . . A 5 0UH H4' . 18524 1 72 . 1 1 5 5 IGU H5' H 1 4.04 0.01 . 1 . . . . A 5 0UH H5' . 18524 1 73 . 1 1 5 5 IGU H5'' H 1 4.24 0.01 . 1 . . . . A 5 0UH H5'' . 18524 1 74 . 1 1 5 5 IGU H8 H 1 8.09 0.01 . 1 . . . . A 5 0UH H8 . 18524 1 75 . 1 1 5 5 IGU HN1 H 1 13.7 0.01 . 1 . . . . A 5 0UH HN1 . 18524 1 76 . 1 1 5 5 IGU HN61 H 1 7.08 0.01 . 1 . . . . A 5 0UH HN61 . 18524 1 77 . 1 1 5 5 IGU HN62 H 1 10.36 0.01 . 1 . . . . A 5 0UH HN62 . 18524 1 78 . 1 1 6 6 DT H1' H 1 5.96 0.01 . 1 . . . . A 6 DT H1' . 18524 1 79 . 1 1 6 6 DT H2' H 1 2.16 0.01 . 1 . . . . A 6 DT H2' . 18524 1 80 . 1 1 6 6 DT H3' H 1 4.46 0.01 . 1 . . . . A 6 DT H3' . 18524 1 81 . 1 1 6 6 DT H4' H 1 4.04 0.01 . 1 . . . . A 6 DT H4' . 18524 1 82 . 1 1 6 6 DT H5' H 1 4.18 0.01 . 1 . . . . A 6 DT H5' . 18524 1 83 . 1 1 6 6 DT H5'' H 1 4.06 0.01 . 1 . . . . A 6 DT H5'' . 18524 1 84 . 1 1 6 6 DT H6 H 1 7.48 0.01 . 1 . . . . A 6 DT H6 . 18524 1 85 . 1 1 6 6 DT H71 H 1 1.65 0.01 . 1 . . . . A 6 DT H71 . 18524 1 86 . 1 1 6 6 DT H72 H 1 1.65 0.01 . 1 . . . . A 6 DT H72 . 18524 1 87 . 1 1 6 6 DT H73 H 1 1.65 0.01 . 1 . . . . A 6 DT H73 . 18524 1 88 . 1 1 6 6 DT C1' C 13 87.2 0.1 . 1 . . . . A 6 DT C1' . 18524 1 89 . 1 1 6 6 DT C3' C 13 73 0.1 . 1 . . . . A 6 DT C3' . 18524 1 90 . 1 1 6 6 DT C4' C 13 87.6 0.1 . 1 . . . . A 6 DT C4' . 18524 1 91 . 1 1 6 6 DT C5' C 13 67.8 0.1 . 1 . . . . A 6 DT C5' . 18524 1 92 . 1 1 6 6 DT C6 C 13 139.6 0.1 . 1 . . . . A 6 DT C6 . 18524 1 93 . 2 1 1 1 DT H1' H 1 5.88 0.01 . 1 . . . . . 7 DT H1' . 18524 1 94 . 2 1 1 1 DT H2' H 1 1.66 0.01 . 1 . . . . . 7 DT H2' . 18524 1 95 . 2 1 1 1 DT H2'' H 1 2.07 0.01 . 1 . . . . . 7 DT H2'' . 18524 1 96 . 2 1 1 1 DT H3' H 1 4.57 0.01 . 1 . . . . . 7 DT H3' . 18524 1 97 . 2 1 1 1 DT H4' H 1 3.99 0.01 . 1 . . . . . 7 DT H4' . 18524 1 98 . 2 1 1 1 DT H5' H 1 3.89 0.01 . 1 . . . . . 7 DT H5' . 18524 1 99 . 2 1 1 1 DT H5'' H 1 3.59 0.01 . 1 . . . . . 7 DT H5'' . 18524 1 100 . 2 1 1 1 DT H6 H 1 7.26 0.01 . 1 . . . . . 7 DT H6 . 18524 1 101 . 2 1 1 1 DT H71 H 1 1.55 0.01 . 1 . . . . . 7 DT H71 . 18524 1 102 . 2 1 1 1 DT H72 H 1 1.55 0.01 . 1 . . . . . 7 DT H71 . 18524 1 103 . 2 1 1 1 DT H73 H 1 1.55 0.01 . 1 . . . . . 7 DT H71 . 18524 1 104 . 2 1 1 1 DT C1' C 13 87.8 0.1 . 1 . . . . . 7 DT C1' . 18524 1 105 . 2 1 1 1 DT C3' C 13 79 0.1 . 1 . . . . . 7 DT C3' . 18524 1 106 . 2 1 1 1 DT C4' C 13 88.6 0.1 . 1 . . . . . 7 DT C4' . 18524 1 107 . 2 1 1 1 DT C5' C 13 64.2 0.1 . 1 . . . . . 7 DT C5' . 18524 1 108 . 2 1 1 1 DT C6 C 13 139.4 0.1 . 1 . . . . . 7 DT C6 . 18524 1 109 . 2 1 2 2 IGU C1' C 13 85.3 0.1 . 1 . . . . . 8 IGU C1' . 18524 1 110 . 2 1 2 2 IGU C3' C 13 78.5 0.1 . 1 . . . . . 8 IGU C3' . 18524 1 111 . 2 1 2 2 IGU C4' C 13 88.1 0.1 . 1 . . . . . 8 IGU C4' . 18524 1 112 . 2 1 2 2 IGU H1' H 1 4.83 0.01 . 1 . . . . . 8 IGU H1' . 18524 1 113 . 2 1 2 2 IGU H2' H 1 2.8 0.01 . 1 . . . . . 8 IGU H2' . 18524 1 114 . 2 1 2 2 IGU H2'' H 1 2.93 0.01 . 1 . . . . . 8 IGU H2'' . 18524 1 115 . 2 1 2 2 IGU H3' H 1 4.94 0.01 . 1 . . . . . 8 IGU H3' . 18524 1 116 . 2 1 2 2 IGU H4' H 1 4.46 0.01 . 1 . . . . . 8 IGU H4' . 18524 1 117 . 2 1 2 2 IGU H5' H 1 3.88 0.01 . 1 . . . . . 8 IGU H5' . 18524 1 118 . 2 1 2 2 IGU H5'' H 1 3.97 0.01 . 1 . . . . . 8 IGU H5'' . 18524 1 119 . 2 1 2 2 IGU H61 H 1 10.3 0.01 . 1 . . . . . 8 IGU H61 . 18524 1 120 . 2 1 2 2 IGU H62 H 1 6.1 0.01 . 1 . . . . . 8 IGU H62 . 18524 1 121 . 2 1 2 2 IGU H8 H 1 8.21 0.01 . 1 . . . . . 8 IGU H8 . 18524 1 122 . 2 1 2 2 IGU HN1 H 1 13.42 0.01 . 1 . . . . . 8 IGU HN1 . 18524 1 123 . 2 1 3 3 IGU C1' C 13 87.4 0.1 . 1 . . . . . 9 IGU C1' . 18524 1 124 . 2 1 3 3 IGU C3' C 13 78.1 0.1 . 1 . . . . . 9 IGU C3' . 18524 1 125 . 2 1 3 3 IGU C4' C 13 87.5 0.1 . 1 . . . . . 9 IGU C4' . 18524 1 126 . 2 1 3 3 IGU C5' C 13 68.1 0.1 . 1 . . . . . 9 IGU C5' . 18524 1 127 . 2 1 3 3 IGU C8 C 13 140.3 0.1 . 1 . . . . . 9 IGU C8 . 18524 1 128 . 2 1 3 3 IGU H1' H 1 4.68 0.01 . 1 . . . . . 9 IGU H1' . 18524 1 129 . 2 1 3 3 IGU H2' H 1 2.73 0.01 . 1 . . . . . 9 IGU H2' . 18524 1 130 . 2 1 3 3 IGU H2'' H 1 2.85 0.01 . 1 . . . . . 9 IGU H2'' . 18524 1 131 . 2 1 3 3 IGU H3' H 1 5.03 0.01 . 1 . . . . . 9 IGU H3' . 18524 1 132 . 2 1 3 3 IGU H4' H 1 4.55 0.01 . 1 . . . . . 9 IGU H4' . 18524 1 133 . 2 1 3 3 IGU H5' H 1 4.24 0.01 . 1 . . . . . 9 IGU H5' . 18524 1 134 . 2 1 3 3 IGU H5'' H 1 4.32 0.01 . 1 . . . . . 9 IGU H5'' . 18524 1 135 . 2 1 3 3 IGU H61 H 1 10.17 0.01 . 1 . . . . . 9 IGU H61 . 18524 1 136 . 2 1 3 3 IGU H62 H 1 5.87 0.01 . 1 . . . . . 9 IGU H62 . 18524 1 137 . 2 1 3 3 IGU H8 H 1 8.15 0.01 . 1 . . . . . 9 IGU H8 . 18524 1 138 . 2 1 3 3 IGU HN1 H 1 14.11 0.01 . 1 . . . . . 9 IGU HN1 . 18524 1 139 . 2 1 4 4 IGU C1' C 13 84.3 0.1 . 1 . . . . . 10 IGU C1' . 18524 1 140 . 2 1 4 4 IGU C3' C 13 76.9 0.1 . 1 . . . . . 10 IGU C3' . 18524 1 141 . 2 1 4 4 IGU C4' C 13 84.5 0.1 . 1 . . . . . 10 IGU C4' . 18524 1 142 . 2 1 4 4 IGU C5' C 13 60.7 0.1 . 1 . . . . . 10 IGU C5' . 18524 1 143 . 2 1 4 4 IGU C8 C 13 140.8 0.1 . 1 . . . . . 10 IGU C8 . 18524 1 144 . 2 1 4 4 IGU H1' H 1 4.92 0.01 . 1 . . . . . 10 IGU H1' . 18524 1 145 . 2 1 4 4 IGU H2' H 1 2.34 0.01 . 1 . . . . . 10 IGU H2' . 18524 1 146 . 2 1 4 4 IGU H2'' H 1 2.54 0.01 . 1 . . . . . 10 IGU H2'' . 18524 1 147 . 2 1 4 4 IGU H3' H 1 5.06 0.01 . 1 . . . . . 10 IGU H3' . 18524 1 148 . 2 1 4 4 IGU H4' H 1 4.7 0.01 . 1 . . . . . 10 IGU H4' . 18524 1 149 . 2 1 4 4 IGU H5' H 1 4.17 0.01 . 1 . . . . . 10 IGU H5' . 18524 1 150 . 2 1 4 4 IGU H5'' H 1 4.28 0.01 . 1 . . . . . 10 IGU H5'' . 18524 1 151 . 2 1 4 4 IGU H61 H 1 10.27 0.01 . 1 . . . . . 10 IGU H61 . 18524 1 152 . 2 1 4 4 IGU H62 H 1 6.61 0.01 . 1 . . . . . 10 IGU H62 . 18524 1 153 . 2 1 4 4 IGU H8 H 1 8.02 0.01 . 1 . . . . . 10 IGU H8 . 18524 1 154 . 2 1 4 4 IGU HN1 H 1 14.36 0.01 . 1 . . . . . 10 IGU HN1 . 18524 1 155 . 2 1 5 5 IGU C1' C 13 84.7 0.1 . 1 . . . . . 11 IGU C1' . 18524 1 156 . 2 1 5 5 IGU C3' C 13 78.4 0.1 . 1 . . . . . 11 IGU C3' . 18524 1 157 . 2 1 5 5 IGU C4' C 13 86.6 0.1 . 1 . . . . . 11 IGU C4' . 18524 1 158 . 2 1 5 5 IGU C8 C 13 140.4 0.1 . 1 . . . . . 11 IGU C8 . 18524 1 159 . 2 1 5 5 IGU H1' H 1 5.72 0.01 . 1 . . . . . 11 IGU H1' . 18524 1 160 . 2 1 5 5 IGU H2' H 1 2.69 0.01 . 1 . . . . . 11 IGU H2' . 18524 1 161 . 2 1 5 5 IGU H2'' H 1 2.81 0.01 . 1 . . . . . 11 IGU H2'' . 18524 1 162 . 2 1 5 5 IGU H3' H 1 5.07 0.01 . 1 . . . . . 11 IGU H3' . 18524 1 163 . 2 1 5 5 IGU H4' H 1 4.7 0.01 . 1 . . . . . 11 IGU H4' . 18524 1 164 . 2 1 5 5 IGU H5' H 1 4.04 0.01 . 1 . . . . . 11 IGU H5' . 18524 1 165 . 2 1 5 5 IGU H5'' H 1 4.24 0.01 . 1 . . . . . 11 IGU H5'' . 18524 1 166 . 2 1 5 5 IGU H61 H 1 10.36 0.01 . 1 . . . . . 11 IGU H61 . 18524 1 167 . 2 1 5 5 IGU H62 H 1 7.08 0.01 . 1 . . . . . 11 IGU H62 . 18524 1 168 . 2 1 5 5 IGU H8 H 1 8.09 0.01 . 1 . . . . . 11 IGU H8 . 18524 1 169 . 2 1 5 5 IGU HN1 H 1 13.7 0.01 . 1 . . . . . 11 IGU HN1 . 18524 1 170 . 2 1 6 6 DT H1' H 1 5.96 0.01 . 1 . . . . . 12 DT H1' . 18524 1 171 . 2 1 6 6 DT H2' H 1 2.16 0.01 . 1 . . . . . 12 DT H2' . 18524 1 172 . 2 1 6 6 DT H3' H 1 4.46 0.01 . 1 . . . . . 12 DT H3' . 18524 1 173 . 2 1 6 6 DT H4' H 1 4.04 0.01 . 1 . . . . . 12 DT H4' . 18524 1 174 . 2 1 6 6 DT H5' H 1 4.18 0.01 . 1 . . . . . 12 DT H5' . 18524 1 175 . 2 1 6 6 DT H5'' H 1 4.06 0.01 . 1 . . . . . 12 DT H5'' . 18524 1 176 . 2 1 6 6 DT H6 H 1 7.48 0.01 . 1 . . . . . 12 DT H6 . 18524 1 177 . 2 1 6 6 DT H71 H 1 1.65 0.01 . 1 . . . . . 12 DT H71 . 18524 1 178 . 2 1 6 6 DT H72 H 1 1.65 0.01 . 1 . . . . . 12 DT H71 . 18524 1 179 . 2 1 6 6 DT H73 H 1 1.65 0.01 . 1 . . . . . 12 DT H71 . 18524 1 180 . 2 1 6 6 DT C1' C 13 87.2 0.1 . 1 . . . . . 12 DT C1' . 18524 1 181 . 2 1 6 6 DT C3' C 13 73 0.1 . 1 . . . . . 12 DT C3' . 18524 1 182 . 2 1 6 6 DT C4' C 13 87.6 0.1 . 1 . . . . . 12 DT C4' . 18524 1 183 . 2 1 6 6 DT C5' C 13 67.8 0.1 . 1 . . . . . 12 DT C5' . 18524 1 184 . 2 1 6 6 DT C6 C 13 139.6 0.1 . 1 . . . . . 12 DT C6 . 18524 1 185 . 3 1 1 1 DT H1' H 1 5.88 0.01 . 1 . . . . . 13 DT H1' . 18524 1 186 . 3 1 1 1 DT H2' H 1 1.66 0.01 . 1 . . . . . 13 DT H2' . 18524 1 187 . 3 1 1 1 DT H2'' H 1 2.07 0.01 . 1 . . . . . 13 DT H2'' . 18524 1 188 . 3 1 1 1 DT H3' H 1 4.57 0.01 . 1 . . . . . 13 DT H3' . 18524 1 189 . 3 1 1 1 DT H4' H 1 3.99 0.01 . 1 . . . . . 13 DT H4' . 18524 1 190 . 3 1 1 1 DT H5' H 1 3.89 0.01 . 1 . . . . . 13 DT H5' . 18524 1 191 . 3 1 1 1 DT H5'' H 1 3.59 0.01 . 1 . . . . . 13 DT H5'' . 18524 1 192 . 3 1 1 1 DT H6 H 1 7.26 0.01 . 1 . . . . . 13 DT H6 . 18524 1 193 . 3 1 1 1 DT H71 H 1 1.55 0.01 . 1 . . . . . 13 DT H71 . 18524 1 194 . 3 1 1 1 DT H72 H 1 1.55 0.01 . 1 . . . . . 13 DT H71 . 18524 1 195 . 3 1 1 1 DT H73 H 1 1.55 0.01 . 1 . . . . . 13 DT H71 . 18524 1 196 . 3 1 1 1 DT C1' C 13 87.8 0.1 . 1 . . . . . 13 DT C1' . 18524 1 197 . 3 1 1 1 DT C3' C 13 79 0.1 . 1 . . . . . 13 DT C3' . 18524 1 198 . 3 1 1 1 DT C4' C 13 88.6 0.1 . 1 . . . . . 13 DT C4' . 18524 1 199 . 3 1 1 1 DT C5' C 13 64.2 0.1 . 1 . . . . . 13 DT C5' . 18524 1 200 . 3 1 1 1 DT C6 C 13 139.4 0.1 . 1 . . . . . 13 DT C6 . 18524 1 201 . 3 1 2 2 IGU C1' C 13 85.3 0.1 . 1 . . . . . 14 IGU C1' . 18524 1 202 . 3 1 2 2 IGU C3' C 13 78.5 0.1 . 1 . . . . . 14 IGU C3' . 18524 1 203 . 3 1 2 2 IGU C4' C 13 88.1 0.1 . 1 . . . . . 14 IGU C4' . 18524 1 204 . 3 1 2 2 IGU H1' H 1 4.83 0.01 . 1 . . . . . 14 IGU H1' . 18524 1 205 . 3 1 2 2 IGU H2' H 1 2.8 0.01 . 1 . . . . . 14 IGU H2' . 18524 1 206 . 3 1 2 2 IGU H2'' H 1 2.93 0.01 . 1 . . . . . 14 IGU H2'' . 18524 1 207 . 3 1 2 2 IGU H3' H 1 4.94 0.01 . 1 . . . . . 14 IGU H3' . 18524 1 208 . 3 1 2 2 IGU H4' H 1 4.46 0.01 . 1 . . . . . 14 IGU H4' . 18524 1 209 . 3 1 2 2 IGU H5' H 1 3.88 0.01 . 1 . . . . . 14 IGU H5' . 18524 1 210 . 3 1 2 2 IGU H5'' H 1 3.97 0.01 . 1 . . . . . 14 IGU H5'' . 18524 1 211 . 3 1 2 2 IGU H61 H 1 10.3 0.01 . 1 . . . . . 14 IGU H61 . 18524 1 212 . 3 1 2 2 IGU H62 H 1 6.1 0.01 . 1 . . . . . 14 IGU H62 . 18524 1 213 . 3 1 2 2 IGU H8 H 1 8.21 0.01 . 1 . . . . . 14 IGU H8 . 18524 1 214 . 3 1 2 2 IGU HN1 H 1 13.42 0.01 . 1 . . . . . 14 IGU HN1 . 18524 1 215 . 3 1 3 3 IGU C1' C 13 87.4 0.1 . 1 . . . . . 15 IGU C1' . 18524 1 216 . 3 1 3 3 IGU C3' C 13 78.1 0.1 . 1 . . . . . 15 IGU C3' . 18524 1 217 . 3 1 3 3 IGU C4' C 13 87.5 0.1 . 1 . . . . . 15 IGU C4' . 18524 1 218 . 3 1 3 3 IGU C5' C 13 68.1 0.1 . 1 . . . . . 15 IGU C5' . 18524 1 219 . 3 1 3 3 IGU C8 C 13 140.3 0.1 . 1 . . . . . 15 IGU C8 . 18524 1 220 . 3 1 3 3 IGU H1' H 1 4.68 0.01 . 1 . . . . . 15 IGU H1' . 18524 1 221 . 3 1 3 3 IGU H2' H 1 2.73 0.01 . 1 . . . . . 15 IGU H2' . 18524 1 222 . 3 1 3 3 IGU H2'' H 1 2.85 0.01 . 1 . . . . . 15 IGU H2'' . 18524 1 223 . 3 1 3 3 IGU H3' H 1 5.03 0.01 . 1 . . . . . 15 IGU H3' . 18524 1 224 . 3 1 3 3 IGU H4' H 1 4.55 0.01 . 1 . . . . . 15 IGU H4' . 18524 1 225 . 3 1 3 3 IGU H5' H 1 4.24 0.01 . 1 . . . . . 15 IGU H5' . 18524 1 226 . 3 1 3 3 IGU H5'' H 1 4.32 0.01 . 1 . . . . . 15 IGU H5'' . 18524 1 227 . 3 1 3 3 IGU H61 H 1 10.17 0.01 . 1 . . . . . 15 IGU H61 . 18524 1 228 . 3 1 3 3 IGU H62 H 1 5.87 0.01 . 1 . . . . . 15 IGU H62 . 18524 1 229 . 3 1 3 3 IGU H8 H 1 8.15 0.01 . 1 . . . . . 15 IGU H8 . 18524 1 230 . 3 1 3 3 IGU HN1 H 1 14.11 0.01 . 1 . . . . . 15 IGU HN1 . 18524 1 231 . 3 1 4 4 IGU H1' H 1 4.92 0.01 . 1 . . . . . 16 IGU H1' . 18524 1 232 . 3 1 4 4 IGU H2' H 1 2.34 0.01 . 1 . . . . . 16 IGU H2' . 18524 1 233 . 3 1 4 4 IGU H2'' H 1 2.54 0.01 . 1 . . . . . 16 IGU H2'' . 18524 1 234 . 3 1 4 4 IGU H3' H 1 5.06 0.01 . 1 . . . . . 16 IGU H3' . 18524 1 235 . 3 1 4 4 IGU H4' H 1 4.7 0.01 . 1 . . . . . 16 IGU H4' . 18524 1 236 . 3 1 4 4 IGU H5' H 1 4.17 0.01 . 1 . . . . . 16 IGU H5' . 18524 1 237 . 3 1 4 4 IGU H5'' H 1 4.28 0.01 . 1 . . . . . 16 IGU H5'' . 18524 1 238 . 3 1 4 4 IGU H61 H 1 10.27 0.01 . 1 . . . . . 16 IGU H61 . 18524 1 239 . 3 1 4 4 IGU H62 H 1 6.61 0.01 . 1 . . . . . 16 IGU H62 . 18524 1 240 . 3 1 4 4 IGU H8 H 1 8.02 0.01 . 1 . . . . . 16 IGU H8 . 18524 1 241 . 3 1 4 4 IGU HN1 H 1 14.36 0.01 . 1 . . . . . 16 IGU HN1 . 18524 1 242 . 3 1 5 5 IGU C1' C 13 84.3 0.1 . 1 . . . . . 17 IGU C1' . 18524 1 243 . 3 1 5 5 IGU C3' C 13 76.9 0.1 . 1 . . . . . 17 IGU C3' . 18524 1 244 . 3 1 5 5 IGU C4' C 13 84.5 0.1 . 1 . . . . . 17 IGU C4' . 18524 1 245 . 3 1 5 5 IGU C5' C 13 60.7 0.1 . 1 . . . . . 17 IGU C5' . 18524 1 246 . 3 1 5 5 IGU C8 C 13 140.8 0.1 . 1 . . . . . 17 IGU C8 . 18524 1 247 . 3 1 5 5 IGU H1' H 1 5.72 0.01 . 1 . . . . . 17 IGU H1' . 18524 1 248 . 3 1 5 5 IGU H2' H 1 2.69 0.01 . 1 . . . . . 17 IGU H2' . 18524 1 249 . 3 1 5 5 IGU H2'' H 1 2.81 0.01 . 1 . . . . . 17 IGU H2'' . 18524 1 250 . 3 1 5 5 IGU H3' H 1 5.07 0.01 . 1 . . . . . 17 IGU H3' . 18524 1 251 . 3 1 5 5 IGU H4' H 1 4.7 0.01 . 1 . . . . . 17 IGU H4' . 18524 1 252 . 3 1 5 5 IGU H5' H 1 4.04 0.01 . 1 . . . . . 17 IGU H5' . 18524 1 253 . 3 1 5 5 IGU H5'' H 1 4.24 0.01 . 1 . . . . . 17 IGU H5'' . 18524 1 254 . 3 1 5 5 IGU H61 H 1 10.36 0.01 . 1 . . . . . 17 IGU H61 . 18524 1 255 . 3 1 5 5 IGU H62 H 1 7.08 0.01 . 1 . . . . . 17 IGU H62 . 18524 1 256 . 3 1 5 5 IGU H8 H 1 8.09 0.01 . 1 . . . . . 17 IGU H8 . 18524 1 257 . 3 1 5 5 IGU HN1 H 1 13.7 0.01 . 1 . . . . . 17 IGU HN1 . 18524 1 258 . 3 1 6 6 DT H1' H 1 5.96 0.01 . 1 . . . . . 18 DT H1' . 18524 1 259 . 3 1 6 6 DT H2' H 1 2.16 0.01 . 1 . . . . . 18 DT H2' . 18524 1 260 . 3 1 6 6 DT H3' H 1 4.46 0.01 . 1 . . . . . 18 DT H3' . 18524 1 261 . 3 1 6 6 DT H4' H 1 4.04 0.01 . 1 . . . . . 18 DT H4' . 18524 1 262 . 3 1 6 6 DT H5' H 1 4.18 0.01 . 1 . . . . . 18 DT H5' . 18524 1 263 . 3 1 6 6 DT H5'' H 1 4.06 0.01 . 1 . . . . . 18 DT H5'' . 18524 1 264 . 3 1 6 6 DT H6 H 1 7.48 0.01 . 1 . . . . . 18 DT H6 . 18524 1 265 . 3 1 6 6 DT H71 H 1 1.65 0.01 . 1 . . . . . 18 DT H71 . 18524 1 266 . 3 1 6 6 DT H72 H 1 1.65 0.01 . 1 . . . . . 18 DT H71 . 18524 1 267 . 3 1 6 6 DT H73 H 1 1.65 0.01 . 1 . . . . . 18 DT H71 . 18524 1 268 . 3 1 6 6 DT C1' C 13 87.2 0.1 . 1 . . . . . 18 DT C1' . 18524 1 269 . 3 1 6 6 DT C3' C 13 73 0.1 . 1 . . . . . 18 DT C3' . 18524 1 270 . 3 1 6 6 DT C4' C 13 87.6 0.1 . 1 . . . . . 18 DT C4' . 18524 1 271 . 3 1 6 6 DT C5' C 13 67.8 0.1 . 1 . . . . . 18 DT C5' . 18524 1 272 . 3 1 6 6 DT C6 C 13 139.6 0.1 . 1 . . . . . 18 DT C6 . 18524 1 273 . 4 1 1 1 DT H1' H 1 5.88 0.01 . 1 . . . . . 19 DT H1' . 18524 1 274 . 4 1 1 1 DT H2' H 1 1.66 0.01 . 1 . . . . . 19 DT H2' . 18524 1 275 . 4 1 1 1 DT H2'' H 1 2.07 0.01 . 1 . . . . . 19 DT H2'' . 18524 1 276 . 4 1 1 1 DT H3' H 1 4.57 0.01 . 1 . . . . . 19 DT H3' . 18524 1 277 . 4 1 1 1 DT H4' H 1 3.99 0.01 . 1 . . . . . 19 DT H4' . 18524 1 278 . 4 1 1 1 DT H5' H 1 3.89 0.01 . 1 . . . . . 19 DT H5' . 18524 1 279 . 4 1 1 1 DT H5'' H 1 3.59 0.01 . 1 . . . . . 19 DT H5'' . 18524 1 280 . 4 1 1 1 DT H6 H 1 7.26 0.01 . 1 . . . . . 19 DT H6 . 18524 1 281 . 4 1 1 1 DT H71 H 1 1.55 0.01 . 1 . . . . . 19 DT H71 . 18524 1 282 . 4 1 1 1 DT H72 H 1 1.55 0.01 . 1 . . . . . 19 DT H71 . 18524 1 283 . 4 1 1 1 DT H73 H 1 1.55 0.01 . 1 . . . . . 19 DT H71 . 18524 1 284 . 4 1 1 1 DT C1' C 13 87.8 0.1 . 1 . . . . . 19 DT C1' . 18524 1 285 . 4 1 1 1 DT C3' C 13 79 0.1 . 1 . . . . . 19 DT C3' . 18524 1 286 . 4 1 1 1 DT C4' C 13 88.6 0.1 . 1 . . . . . 19 DT C4' . 18524 1 287 . 4 1 1 1 DT C5' C 13 64.2 0.1 . 1 . . . . . 19 DT C5' . 18524 1 288 . 4 1 1 1 DT C6 C 13 139.4 0.1 . 1 . . . . . 19 DT C6 . 18524 1 289 . 4 1 2 2 IGU C1' C 13 85.3 0.1 . 1 . . . . . 20 IGU C1' . 18524 1 290 . 4 1 2 2 IGU C3' C 13 78.5 0.1 . 1 . . . . . 20 IGU C3' . 18524 1 291 . 4 1 2 2 IGU C4' C 13 88.1 0.1 . 1 . . . . . 20 IGU C4' . 18524 1 292 . 4 1 2 2 IGU H1' H 1 4.83 0.01 . 1 . . . . . 20 IGU H1' . 18524 1 293 . 4 1 2 2 IGU H2' H 1 2.8 0.01 . 1 . . . . . 20 IGU H2' . 18524 1 294 . 4 1 2 2 IGU H2'' H 1 2.93 0.01 . 1 . . . . . 20 IGU H2'' . 18524 1 295 . 4 1 2 2 IGU H3' H 1 4.94 0.01 . 1 . . . . . 20 IGU H3' . 18524 1 296 . 4 1 2 2 IGU H4' H 1 4.46 0.01 . 1 . . . . . 20 IGU H4' . 18524 1 297 . 4 1 2 2 IGU H5' H 1 3.88 0.01 . 1 . . . . . 20 IGU H5' . 18524 1 298 . 4 1 2 2 IGU H5'' H 1 3.97 0.01 . 1 . . . . . 20 IGU H5'' . 18524 1 299 . 4 1 2 2 IGU H61 H 1 10.3 0.01 . 1 . . . . . 20 IGU H61 . 18524 1 300 . 4 1 2 2 IGU H62 H 1 6.1 0.01 . 1 . . . . . 20 IGU H62 . 18524 1 301 . 4 1 2 2 IGU H8 H 1 8.21 0.01 . 1 . . . . . 20 IGU H8 . 18524 1 302 . 4 1 2 2 IGU HN1 H 1 13.42 0.01 . 1 . . . . . 20 IGU HN1 . 18524 1 303 . 4 1 3 3 IGU C1' C 13 87.4 0.1 . 1 . . . . . 21 IGU C1' . 18524 1 304 . 4 1 3 3 IGU C3' C 13 78.1 0.1 . 1 . . . . . 21 IGU C3' . 18524 1 305 . 4 1 3 3 IGU C4' C 13 87.5 0.1 . 1 . . . . . 21 IGU C4' . 18524 1 306 . 4 1 3 3 IGU C5' C 13 68.1 0.1 . 1 . . . . . 21 IGU C5' . 18524 1 307 . 4 1 3 3 IGU C8 C 13 140.3 0.1 . 1 . . . . . 21 IGU C8 . 18524 1 308 . 4 1 3 3 IGU H1' H 1 4.68 0.01 . 1 . . . . . 21 IGU H1' . 18524 1 309 . 4 1 3 3 IGU H2' H 1 2.73 0.01 . 1 . . . . . 21 IGU H2' . 18524 1 310 . 4 1 3 3 IGU H2'' H 1 2.85 0.01 . 1 . . . . . 21 IGU H2'' . 18524 1 311 . 4 1 3 3 IGU H3' H 1 5.03 0.01 . 1 . . . . . 21 IGU H3' . 18524 1 312 . 4 1 3 3 IGU H4' H 1 4.55 0.01 . 1 . . . . . 21 IGU H4' . 18524 1 313 . 4 1 3 3 IGU H5' H 1 4.24 0.01 . 1 . . . . . 21 IGU H5' . 18524 1 314 . 4 1 3 3 IGU H5'' H 1 4.32 0.01 . 1 . . . . . 21 IGU H5'' . 18524 1 315 . 4 1 3 3 IGU H61 H 1 10.17 0.01 . 1 . . . . . 21 IGU H61 . 18524 1 316 . 4 1 3 3 IGU H62 H 1 5.87 0.01 . 1 . . . . . 21 IGU H62 . 18524 1 317 . 4 1 3 3 IGU H8 H 1 8.15 0.01 . 1 . . . . . 21 IGU H8 . 18524 1 318 . 4 1 3 3 IGU HN1 H 1 14.11 0.01 . 1 . . . . . 21 IGU HN1 . 18524 1 319 . 4 1 4 4 IGU H1' H 1 4.92 0.01 . 1 . . . . . 22 IGU H1' . 18524 1 320 . 4 1 4 4 IGU H2' H 1 2.34 0.01 . 1 . . . . . 22 IGU H2' . 18524 1 321 . 4 1 4 4 IGU H2'' H 1 2.54 0.01 . 1 . . . . . 22 IGU H2'' . 18524 1 322 . 4 1 4 4 IGU H3' H 1 5.06 0.01 . 1 . . . . . 22 IGU H3' . 18524 1 323 . 4 1 4 4 IGU H4' H 1 4.7 0.01 . 1 . . . . . 22 IGU H4' . 18524 1 324 . 4 1 4 4 IGU H5' H 1 4.17 0.01 . 1 . . . . . 22 IGU H5' . 18524 1 325 . 4 1 4 4 IGU H5'' H 1 4.28 0.01 . 1 . . . . . 22 IGU H5'' . 18524 1 326 . 4 1 4 4 IGU H61 H 1 10.27 0.01 . 1 . . . . . 22 IGU H61 . 18524 1 327 . 4 1 4 4 IGU H62 H 1 6.61 0.01 . 1 . . . . . 22 IGU H62 . 18524 1 328 . 4 1 4 4 IGU H8 H 1 8.02 0.01 . 1 . . . . . 22 IGU H8 . 18524 1 329 . 4 1 4 4 IGU HN1 H 1 14.36 0.01 . 1 . . . . . 22 IGU HN1 . 18524 1 330 . 4 1 4 4 IGU C1' C 13 84.3 0.1 . 1 . . . . . 23 IGU C1' . 18524 1 331 . 4 1 4 4 IGU C3' C 13 76.9 0.1 . 1 . . . . . 23 IGU C3' . 18524 1 332 . 4 1 4 4 IGU C4' C 13 84.5 0.1 . 1 . . . . . 23 IGU C4' . 18524 1 333 . 4 1 4 4 IGU C8 C 13 140.8 0.1 . 1 . . . . . 23 IGU C8 . 18524 1 334 . 4 1 5 5 IGU H1' H 1 5.72 0.01 . 1 . . . . . 23 IGU H1' . 18524 1 335 . 4 1 5 5 IGU H2' H 1 2.69 0.01 . 1 . . . . . 23 IGU H2' . 18524 1 336 . 4 1 5 5 IGU H2'' H 1 2.81 0.01 . 1 . . . . . 23 IGU H2'' . 18524 1 337 . 4 1 5 5 IGU H3' H 1 5.07 0.01 . 1 . . . . . 23 IGU H3' . 18524 1 338 . 4 1 5 5 IGU H4' H 1 4.7 0.01 . 1 . . . . . 23 IGU H4' . 18524 1 339 . 4 1 5 5 IGU H5' H 1 4.04 0.01 . 1 . . . . . 23 IGU H5' . 18524 1 340 . 4 1 5 5 IGU H5'' H 1 4.24 0.01 . 1 . . . . . 23 IGU H5'' . 18524 1 341 . 4 1 5 5 IGU H61 H 1 10.36 0.01 . 1 . . . . . 23 IGU H61 . 18524 1 342 . 4 1 5 5 IGU H62 H 1 7.08 0.01 . 1 . . . . . 23 IGU H62 . 18524 1 343 . 4 1 5 5 IGU H8 H 1 8.09 0.01 . 1 . . . . . 23 IGU H8 . 18524 1 344 . 4 1 5 5 IGU HN1 H 1 13.7 0.01 . 1 . . . . . 23 IGU HN1 . 18524 1 345 . 4 1 5 5 IGU C1' C 13 84.7 0.1 . 1 . . . . . 23 IGU C1' . 18524 1 346 . 4 1 5 5 IGU C3' C 13 78.4 0.1 . 1 . . . . . 23 IGU C3' . 18524 1 347 . 4 1 5 5 IGU C4' C 13 86.6 0.1 . 1 . . . . . 23 IGU C4' . 18524 1 348 . 4 1 5 5 IGU C8 C 13 140.4 0.1 . 1 . . . . . 23 IGU C8 . 18524 1 349 . 4 1 6 6 DT H1' H 1 5.96 0.01 . 1 . . . . . 24 DT H1' . 18524 1 350 . 4 1 6 6 DT H2' H 1 2.16 0.01 . 1 . . . . . 24 DT H2' . 18524 1 351 . 4 1 6 6 DT H3' H 1 4.46 0.01 . 1 . . . . . 24 DT H3' . 18524 1 352 . 4 1 6 6 DT H4' H 1 4.04 0.01 . 1 . . . . . 24 DT H4' . 18524 1 353 . 4 1 6 6 DT H5' H 1 4.18 0.01 . 1 . . . . . 24 DT H5' . 18524 1 354 . 4 1 6 6 DT H5'' H 1 4.06 0.01 . 1 . . . . . 24 DT H5'' . 18524 1 355 . 4 1 6 6 DT H6 H 1 7.48 0.01 . 1 . . . . . 24 DT H6 . 18524 1 356 . 4 1 6 6 DT H71 H 1 1.65 0.01 . 1 . . . . . 24 DT H71 . 18524 1 357 . 4 1 6 6 DT H72 H 1 1.65 0.01 . 1 . . . . . 24 DT H71 . 18524 1 358 . 4 1 6 6 DT H73 H 1 1.65 0.01 . 1 . . . . . 24 DT H71 . 18524 1 359 . 4 1 6 6 DT C1' C 13 87.2 0.1 . 1 . . . . . 24 DT C1' . 18524 1 360 . 4 1 6 6 DT C3' C 13 73 0.1 . 1 . . . . . 24 DT C3' . 18524 1 361 . 4 1 6 6 DT C4' C 13 87.6 0.1 . 1 . . . . . 24 DT C4' . 18524 1 362 . 4 1 6 6 DT C5' C 13 67.8 0.1 . 1 . . . . . 24 DT C5' . 18524 1 363 . 4 1 6 6 DT C6 C 13 139.6 0.1 . 1 . . . . . 24 DT C6 . 18524 1 364 . 5 1 1 1 DT H1' H 1 5.88 0.01 . 1 . . . . . 25 DT H1' . 18524 1 365 . 5 1 1 1 DT H2' H 1 1.66 0.01 . 1 . . . . . 25 DT H2' . 18524 1 366 . 5 1 1 1 DT H2'' H 1 2.07 0.01 . 1 . . . . . 25 DT H2'' . 18524 1 367 . 5 1 1 1 DT H3' H 1 4.57 0.01 . 1 . . . . . 25 DT H3' . 18524 1 368 . 5 1 1 1 DT H4' H 1 3.99 0.01 . 1 . . . . . 25 DT H4' . 18524 1 369 . 5 1 1 1 DT H5' H 1 3.89 0.01 . 1 . . . . . 25 DT H5' . 18524 1 370 . 5 1 1 1 DT H5'' H 1 3.59 0.01 . 1 . . . . . 25 DT H5'' . 18524 1 371 . 5 1 1 1 DT H6 H 1 7.26 0.01 . 1 . . . . . 25 DT H6 . 18524 1 372 . 5 1 1 1 DT H71 H 1 1.55 0.01 . 1 . . . . . 25 DT H71 . 18524 1 373 . 5 1 1 1 DT H72 H 1 1.55 0.01 . 1 . . . . . 25 DT H71 . 18524 1 374 . 5 1 1 1 DT H73 H 1 1.55 0.01 . 1 . . . . . 25 DT H71 . 18524 1 375 . 5 1 1 1 DT C1' C 13 87.8 0.1 . 1 . . . . . 25 DT C1' . 18524 1 376 . 5 1 1 1 DT C3' C 13 79 0.1 . 1 . . . . . 25 DT C3' . 18524 1 377 . 5 1 1 1 DT C4' C 13 88.6 0.1 . 1 . . . . . 25 DT C4' . 18524 1 378 . 5 1 1 1 DT C5' C 13 64.2 0.1 . 1 . . . . . 25 DT C5' . 18524 1 379 . 5 1 1 1 DT C6 C 13 139.4 0.1 . 1 . . . . . 25 DT C6 . 18524 1 380 . 5 1 2 2 IGU C1' C 13 85.3 0.1 . 1 . . . . . 26 IGU C1' . 18524 1 381 . 5 1 2 2 IGU C3' C 13 78.5 0.1 . 1 . . . . . 26 IGU C3' . 18524 1 382 . 5 1 2 2 IGU C4' C 13 88.1 0.1 . 1 . . . . . 26 IGU C4' . 18524 1 383 . 5 1 2 2 IGU H1' H 1 4.83 0.01 . 1 . . . . . 26 IGU H1' . 18524 1 384 . 5 1 2 2 IGU H2' H 1 2.8 0.01 . 1 . . . . . 26 IGU H2' . 18524 1 385 . 5 1 2 2 IGU H2'' H 1 2.93 0.01 . 1 . . . . . 26 IGU H2'' . 18524 1 386 . 5 1 2 2 IGU H3' H 1 4.94 0.01 . 1 . . . . . 26 IGU H3' . 18524 1 387 . 5 1 2 2 IGU H4' H 1 4.46 0.01 . 1 . . . . . 26 IGU H4' . 18524 1 388 . 5 1 2 2 IGU H5' H 1 3.88 0.01 . 1 . . . . . 26 IGU H5' . 18524 1 389 . 5 1 2 2 IGU H5'' H 1 3.97 0.01 . 1 . . . . . 26 IGU H5'' . 18524 1 390 . 5 1 2 2 IGU H61 H 1 10.3 0.01 . 1 . . . . . 26 IGU H61 . 18524 1 391 . 5 1 2 2 IGU H62 H 1 6.1 0.01 . 1 . . . . . 26 IGU H62 . 18524 1 392 . 5 1 2 2 IGU H8 H 1 8.21 0.01 . 1 . . . . . 26 IGU H8 . 18524 1 393 . 5 1 2 2 IGU HN1 H 1 13.42 0.01 . 1 . . . . . 26 IGU HN1 . 18524 1 394 . 5 1 3 3 IGU C1' C 13 87.4 0.1 . 1 . . . . . 27 IGU C1' . 18524 1 395 . 5 1 3 3 IGU C3' C 13 78.1 0.1 . 1 . . . . . 27 IGU C3' . 18524 1 396 . 5 1 3 3 IGU C4' C 13 87.5 0.1 . 1 . . . . . 27 IGU C4' . 18524 1 397 . 5 1 3 3 IGU C5' C 13 68.1 0.1 . 1 . . . . . 27 IGU C5' . 18524 1 398 . 5 1 3 3 IGU C8 C 13 140.3 0.1 . 1 . . . . . 27 IGU C8 . 18524 1 399 . 5 1 3 3 IGU H1' H 1 4.68 0.01 . 1 . . . . . 27 IGU H1' . 18524 1 400 . 5 1 3 3 IGU H2' H 1 2.73 0.01 . 1 . . . . . 27 IGU H2' . 18524 1 401 . 5 1 3 3 IGU H2'' H 1 2.85 0.01 . 1 . . . . . 27 IGU H2'' . 18524 1 402 . 5 1 3 3 IGU H3' H 1 5.03 0.01 . 1 . . . . . 27 IGU H3' . 18524 1 403 . 5 1 3 3 IGU H4' H 1 4.55 0.01 . 1 . . . . . 27 IGU H4' . 18524 1 404 . 5 1 3 3 IGU H5' H 1 4.24 0.01 . 1 . . . . . 27 IGU H5' . 18524 1 405 . 5 1 3 3 IGU H5'' H 1 4.32 0.01 . 1 . . . . . 27 IGU H5'' . 18524 1 406 . 5 1 3 3 IGU H61 H 1 10.17 0.01 . 1 . . . . . 27 IGU H61 . 18524 1 407 . 5 1 3 3 IGU H62 H 1 5.87 0.01 . 1 . . . . . 27 IGU H62 . 18524 1 408 . 5 1 3 3 IGU H8 H 1 8.15 0.01 . 1 . . . . . 27 IGU H8 . 18524 1 409 . 5 1 3 3 IGU HN1 H 1 14.11 0.01 . 1 . . . . . 27 IGU HN1 . 18524 1 410 . 5 1 4 4 IGU C1' C 13 84.3 0.1 . 1 . . . . . 28 IGU C1' . 18524 1 411 . 5 1 4 4 IGU C3' C 13 76.9 0.1 . 1 . . . . . 28 IGU C3' . 18524 1 412 . 5 1 4 4 IGU C4' C 13 84.5 0.1 . 1 . . . . . 28 IGU C4' . 18524 1 413 . 5 1 4 4 IGU C5' C 13 60.7 0.1 . 1 . . . . . 28 IGU C5' . 18524 1 414 . 5 1 4 4 IGU C8 C 13 140.8 0.1 . 1 . . . . . 28 IGU C8 . 18524 1 415 . 5 1 4 4 IGU H1' H 1 4.92 0.01 . 1 . . . . . 28 IGU H1' . 18524 1 416 . 5 1 4 4 IGU H2' H 1 2.34 0.01 . 1 . . . . . 28 IGU H2' . 18524 1 417 . 5 1 4 4 IGU H2'' H 1 2.54 0.01 . 1 . . . . . 28 IGU H2'' . 18524 1 418 . 5 1 4 4 IGU H3' H 1 5.06 0.01 . 1 . . . . . 28 IGU H3' . 18524 1 419 . 5 1 4 4 IGU H4' H 1 4.7 0.01 . 1 . . . . . 28 IGU H4' . 18524 1 420 . 5 1 4 4 IGU H5' H 1 4.17 0.01 . 1 . . . . . 28 IGU H5' . 18524 1 421 . 5 1 4 4 IGU H5'' H 1 4.28 0.01 . 1 . . . . . 28 IGU H5'' . 18524 1 422 . 5 1 4 4 IGU H61 H 1 10.27 0.01 . 1 . . . . . 28 IGU H61 . 18524 1 423 . 5 1 4 4 IGU H62 H 1 6.61 0.01 . 1 . . . . . 28 IGU H62 . 18524 1 424 . 5 1 4 4 IGU H8 H 1 8.02 0.01 . 1 . . . . . 28 IGU H8 . 18524 1 425 . 5 1 4 4 IGU HN1 H 1 14.36 0.01 . 1 . . . . . 28 IGU HN1 . 18524 1 426 . 5 1 5 5 IGU C1' C 13 84.7 0.1 . 1 . . . . . 29 IGU C1' . 18524 1 427 . 5 1 5 5 IGU C3' C 13 78.4 0.1 . 1 . . . . . 29 IGU C3' . 18524 1 428 . 5 1 5 5 IGU C4' C 13 86.6 0.1 . 1 . . . . . 29 IGU C4' . 18524 1 429 . 5 1 5 5 IGU C8 C 13 140.4 0.1 . 1 . . . . . 29 IGU C8 . 18524 1 430 . 5 1 5 5 IGU H1' H 1 5.72 0.01 . 1 . . . . . 29 IGU H1' . 18524 1 431 . 5 1 5 5 IGU H2' H 1 2.69 0.01 . 1 . . . . . 29 IGU H2' . 18524 1 432 . 5 1 5 5 IGU H2'' H 1 2.81 0.01 . 1 . . . . . 29 IGU H2'' . 18524 1 433 . 5 1 5 5 IGU H3' H 1 5.07 0.01 . 1 . . . . . 29 IGU H3' . 18524 1 434 . 5 1 5 5 IGU H4' H 1 4.7 0.01 . 1 . . . . . 29 IGU H4' . 18524 1 435 . 5 1 5 5 IGU H5' H 1 4.04 0.01 . 1 . . . . . 29 IGU H5' . 18524 1 436 . 5 1 5 5 IGU H5'' H 1 4.24 0.01 . 1 . . . . . 29 IGU H5'' . 18524 1 437 . 5 1 5 5 IGU H61 H 1 10.36 0.01 . 1 . . . . . 29 IGU H61 . 18524 1 438 . 5 1 5 5 IGU H62 H 1 7.08 0.01 . 1 . . . . . 29 IGU H62 . 18524 1 439 . 5 1 5 5 IGU H8 H 1 8.09 0.01 . 1 . . . . . 29 IGU H8 . 18524 1 440 . 5 1 5 5 IGU HN1 H 1 13.7 0.01 . 1 . . . . . 29 IGU HN1 . 18524 1 441 . 5 1 6 6 DT H1' H 1 5.96 0.01 . 1 . . . . . 30 DT H1' . 18524 1 442 . 5 1 6 6 DT H2' H 1 2.16 0.01 . 1 . . . . . 30 DT H2' . 18524 1 443 . 5 1 6 6 DT H3' H 1 4.46 0.01 . 1 . . . . . 30 DT H3' . 18524 1 444 . 5 1 6 6 DT H4' H 1 4.04 0.01 . 1 . . . . . 30 DT H4' . 18524 1 445 . 5 1 6 6 DT H5' H 1 4.18 0.01 . 1 . . . . . 30 DT H5' . 18524 1 446 . 5 1 6 6 DT H5'' H 1 4.06 0.01 . 1 . . . . . 30 DT H5'' . 18524 1 447 . 5 1 6 6 DT H6 H 1 7.48 0.01 . 1 . . . . . 30 DT H6 . 18524 1 448 . 5 1 6 6 DT H71 H 1 1.65 0.01 . 1 . . . . . 30 DT H71 . 18524 1 449 . 5 1 6 6 DT H72 H 1 1.65 0.01 . 1 . . . . . 30 DT H71 . 18524 1 450 . 5 1 6 6 DT H73 H 1 1.65 0.01 . 1 . . . . . 30 DT H71 . 18524 1 451 . 5 1 6 6 DT C1' C 13 87.2 0.1 . 1 . . . . . 30 DT C1' . 18524 1 452 . 5 1 6 6 DT C3' C 13 73 0.1 . 1 . . . . . 30 DT C3' . 18524 1 453 . 5 1 6 6 DT C4' C 13 87.6 0.1 . 1 . . . . . 30 DT C4' . 18524 1 454 . 5 1 6 6 DT C5' C 13 67.8 0.1 . 1 . . . . . 30 DT C5' . 18524 1 455 . 5 1 6 6 DT C6 C 13 139.6 0.1 . 1 . . . . . 30 DT C6 . 18524 1 stop_ save_