data_15860 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15860 _Entry.Title ; NMR solution structure of modified DNA containing imidazole nucleosides at acidic, neutral and basic pH ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-07-04 _Entry.Accession_date 2008-07-04 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.116 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'This entry corresponds to the PDB IDs of 2K67, 2K68, 2K69 (codes of RCSB100726 RCSB100727, RCSB100728).' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Silke Johannsen . . . 15860 2 Dominik Boehme . . . 15860 3 Nicole Duepre . . . 15860 4 Jens Mueller . . . 15860 5 Roland Sigel . 'K. O.' . 15860 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' . 15860 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'artificial nucleobase' . 15860 'DNA 17-mer' . 15860 hairpin . 15860 'imidazole nucleoside' . 15860 NMR . 15860 'shifted pKa' . 15860 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 15860 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 502 15860 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 . . 2010-07-15 2008-07-04 update BMRB 'update DNA residue label to two-letter code' 15860 1 . . 2009-10-12 2008-07-04 original author 'original release' 15860 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2K67 'BMRB Entry Tracking System' 15860 PDB 2K68 'BMRB Entry Tracking System' 15860 PDB 2K69 'BMRB Entry Tracking System' 15860 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15860 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Solution structure at different pHs of a DNA hairpin containing artificial nucleotides' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Silke Johannsen . . . 15860 1 2 Dominik Boehme . . . 15860 1 3 Nicole Duepre . . . 15860 1 4 Jens Mueller . . . 15860 1 5 Roland Sigel . 'K. O.' . 15860 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15860 _Assembly.ID 1 _Assembly.Name 5'-D(*DTP*DTP*DAP*DAP*DTP*DTP*DTP*(D33)*(D33)*(D33)*DAP*DAP*DAP*DTP*DTP*DAP*DA)-3' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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_17-mer 1 $DNA_17-mer A . yes native no no . . . 15860 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DNA_17-mer _Entity.Sf_category entity _Entity.Sf_framecode DNA_17-mer _Entity.Entry_ID 15860 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DNA_17-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 TTAATTTXXXAAATTAA _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 17 _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 5021.597 _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 . DT . 15860 1 2 . DT . 15860 1 3 . DA . 15860 1 4 . DA . 15860 1 5 . DT . 15860 1 6 . DT . 15860 1 7 . DT . 15860 1 8 . D33 . 15860 1 9 . D33 . 15860 1 10 . D33 . 15860 1 11 . DA . 15860 1 12 . DA . 15860 1 13 . DA . 15860 1 14 . DT . 15860 1 15 . DT . 15860 1 16 . DA . 15860 1 17 . DA . 15860 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 15860 1 . DT 2 2 15860 1 . DA 3 3 15860 1 . DA 4 4 15860 1 . DT 5 5 15860 1 . DT 6 6 15860 1 . DT 7 7 15860 1 . D33 8 8 15860 1 . D33 9 9 15860 1 . D33 10 10 15860 1 . DA 11 11 15860 1 . DA 12 12 15860 1 . DA 13 13 15860 1 . DT 14 14 15860 1 . DT 15 15 15860 1 . DA 16 16 15860 1 . DA 17 17 15860 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 15860 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $DNA_17-mer . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15860 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 15860 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $DNA_17-mer . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15860 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_D33 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_D33 _Chem_comp.Entry_ID 15860 _Chem_comp.ID D33 _Chem_comp.Provenance . _Chem_comp.Name 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-1H-imidazole _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code D33 _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 D33 _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 yes _Chem_comp.Formula 'C8 H13 N2 O6 P' _Chem_comp.Formula_weight 264.140 _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Feb 15 19:27:42 2008 Given name as: 2'-DEOXYIMIDAZOLENUCLEOSIDE-5'-MONOPHOSPHATE ; _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(c2c([nH]1)c(ncn2)O)C3C(C(C(N3)CO)O)O SMILES 'OpenEye OEToolkits' 1.5.0 15860 D33 c1c(c2c([nH]1)c(ncn2)O)[C@H]3[C@@H]([C@@H]([C@H](N3)CO)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 15860 D33 'InChI=1/C8 H13 N2 O6 P/c16-2-5-9(17)10(18)7(15-5)4-1-12-8-6(4)13-3-14-11(8)19/h1,3,5,7,9-10,12,15-18H,2H2,(H,13,14,19)/t5-,7+,9-,10+/m1/s1' InChI InChI 1.01 15860 D33 OC3C(c2c1ncnc(O)c1nc2)NC(CO)C3O SMILES ACDLabs 10.04 15860 D33 OC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c2c[nH]c3c(O)ncnc23 SMILES_CANONICAL CACTVS 3.341 15860 D33 OC[CH]1N[CH]([CH](O)[CH]1O)c2c[nH]c3c(O)ncnc23 SMILES CACTVS 3.341 15860 D33 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 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-1H-imidazole 'SYSTEMATIC NAME' ACDLabs 10.04 15860 D33 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-1H-imidazole 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 15860 D33 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 C1' . C1' . . C . S . 0 . . . . no no . . . . . . . . . . . . . . . 15860 D33 C2 . C2 . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15860 D33 C2' . C2' . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15860 D33 C3' . C3' . . C . R . 0 . . . . no no . . . . . . . . . . . . . . . 15860 D33 C4 . C4 . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15860 D33 C4' . C4' . . C . R . 0 . . . . no no . . . . . . . . . . . . . . . 15860 D33 C5 . C5 . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15860 D33 C5' . C5' . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15860 D33 H1' . H1' . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15860 D33 H1P . H1P . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15860 D33 H2 . H2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15860 D33 H2'1 . H2'1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15860 D33 H2'2 . H2'2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15860 D33 H2P . H2P . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15860 D33 H3' . H3' . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15860 D33 H4 . H4 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15860 D33 H4' . H4' . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15860 D33 H5 . H5 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15860 D33 H5'1 . H5'1 . . H . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15860 D33 H5'2 . H5'2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15860 D33 HO'3 . HO'3 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15860 D33 N1 . N1 . . N . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15860 D33 N3 . N3 . . N . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15860 D33 O1P . O1P . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15860 D33 O2P . O2P . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15860 D33 O3' . O3' . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15860 D33 O3P . O3P . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15860 D33 O4' . O4' . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15860 D33 O5' . O5' . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15860 D33 P . P . . P . N . 0 . . . . no no . . . . . . . . . . . . . . . 15860 D33 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 O5' C5' . . . . 15860 D33 2 . SING O5' P . . . . 15860 D33 3 . SING C5' C4' . . . . 15860 D33 4 . SING C5' H5'1 . . . . 15860 D33 5 . SING C5' H5'2 . . . . 15860 D33 6 . SING C4' O4' . . . . 15860 D33 7 . SING C4' C3' . . . . 15860 D33 8 . SING C4' H4' . . . . 15860 D33 9 . SING O4' C1' . . . . 15860 D33 10 . SING C3' O3' . . . . 15860 D33 11 . SING C3' C2' . . . . 15860 D33 12 . SING C3' H3' . . . . 15860 D33 13 . SING O3' HO'3 . . . . 15860 D33 14 . SING C2' H2'1 . . . . 15860 D33 15 . SING C2' H2'2 . . . . 15860 D33 16 . SING C2' C1' . . . . 15860 D33 17 . SING C1' N1 . . . . 15860 D33 18 . SING C1' H1' . . . . 15860 D33 19 . DOUB N1 C2 . . . . 15860 D33 20 . SING N1 C5 . . . . 15860 D33 21 . DOUB C2 N3 . . . . 15860 D33 22 . SING C2 H2 . . . . 15860 D33 23 . SING N3 C4 . . . . 15860 D33 24 . DOUB C4 C5 . . . . 15860 D33 25 . SING C4 H4 . . . . 15860 D33 26 . DOUB C5 H5 . . . . 15860 D33 27 . SING P O1P . . . . 15860 D33 28 . SING P O2P . . . . 15860 D33 29 . SING P O3P . . . . 15860 D33 30 . SING O1P H1P . . . . 15860 D33 31 . SING O2P H2P . . . . 15860 D33 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15860 _Sample.ID 1 _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 17-mer' 'natural abundance' . . 1 $DNA_17-mer . . 0.2-0.8 . . mM . . . . 15860 1 2 'sodium perchlorate' 'natural abundance' . . . . . . 120 . . mM . . . . 15860 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 15860 _Sample.ID 2 _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 17-mer' 'natural abundance' . . 1 $DNA_17-mer . . 0.2-0.8 . . mM . . . . 15860 2 2 'sodium perchlorate' 'natural abundance' . . . . . . 120 . . mM . . . . 15860 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 15860 _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' 0.12 . M 15860 1 pD 4.7 . pH 15860 1 pressure 1 . atm 15860 1 temperature 298 . K 15860 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 15860 _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' 120 . mM 15860 2 pH 4.7 . pH 15860 2 pressure 1 . atm 15860 2 temperature 278 . K 15860 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 15860 _Sample_condition_list.ID 3 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.12 . M 15860 3 pD 7.2 . pH 15860 3 pressure 1 . atm 15860 3 temperature 298 . K 15860 3 stop_ save_ save_sample_conditions_4 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_4 _Sample_condition_list.Entry_ID 15860 _Sample_condition_list.ID 4 _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' 120 . mM 15860 4 pH 7.2 . pH 15860 4 pressure 1 . atm 15860 4 temperature 278 . K 15860 4 stop_ save_ save_sample_conditions_5 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_5 _Sample_condition_list.Entry_ID 15860 _Sample_condition_list.ID 5 _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' 0.12 . M 15860 5 pD 10.2 . pH 15860 5 pressure 1 . atm 15860 5 temperature 298 . K 15860 5 stop_ save_ save_sample_conditions_6 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_6 _Sample_condition_list.Entry_ID 15860 _Sample_condition_list.ID 6 _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' 120 . mM 15860 6 pH 10.2 . pH 15860 6 pressure 1 . atm 15860 6 temperature 278 . K 15860 6 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 15860 _Software.ID 1 _Software.Name TOPSPIN _Software.Version '1.3, 2.0, 2.1' _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 15860 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15860 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 15860 _Software.ID 2 _Software.Name SPARKY _Software.Version 3.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 15860 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15860 2 'data analysis' 15860 2 'peak picking' 15860 2 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 15860 _Software.ID 3 _Software.Name DYANA _Software.Version 1.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Braun and Wuthrich' . . 15860 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15860 3 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 15860 _Software.ID 4 _Software.Name 'X-PLOR NIH' _Software.Version 2.15 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 15860 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 15860 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 15860 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'equipped with a CRYO TXI with an actively shielded z-gradient coil' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 15860 _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 Avance . 700 'equipped with a CRYO TXI with an actively shielded z-gradient coil' . . 15860 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 15860 _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 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15860 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15860 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15860 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15860 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15860 1 6 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15860 1 7 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15860 1 8 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 4 $sample_conditions_4 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15860 1 9 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 5 $sample_conditions_5 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15860 1 10 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 5 $sample_conditions_5 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15860 1 11 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 5 $sample_conditions_5 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15860 1 12 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 6 $sample_conditions_6 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15860 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 15860 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 15860 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 15860 _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' . . . 15860 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.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 5.927 0.001 . 1 . . . . 1 T H1' . 15860 1 2 . 1 1 1 1 DT H2' H 1 2.044 0.002 . 1 . . . . 1 T H2' . 15860 1 3 . 1 1 1 1 DT H2'' H 1 2.416 0.002 . 1 . . . . 1 T H2'' . 15860 1 4 . 1 1 1 1 DT H3' H 1 4.629 0.002 . 1 . . . . 1 T H3' . 15860 1 5 . 1 1 1 1 DT H4' H 1 4.023 0.002 . 1 . . . . 1 T H4' . 15860 1 6 . 1 1 1 1 DT H5' H 1 3.659 0.002 . 1 . . . . 1 T H5' . 15860 1 7 . 1 1 1 1 DT H5'' H 1 3.658 0.002 . 1 . . . . 1 T H5'' . 15860 1 8 . 1 1 1 1 DT H6 H 1 7.469 0.002 . 1 . . . . 1 T H6 . 15860 1 9 . 1 1 1 1 DT H71 H 1 1.633 0.002 . 1 . . . . 1 T H7 . 15860 1 10 . 1 1 1 1 DT H72 H 1 1.633 0.002 . 1 . . . . 1 T H7 . 15860 1 11 . 1 1 1 1 DT H73 H 1 1.633 0.002 . 1 . . . . 1 T H7 . 15860 1 12 . 1 1 2 2 DT H1' H 1 5.541 0.003 . 1 . . . . 2 T H1' . 15860 1 13 . 1 1 2 2 DT H2' H 1 2.032 0.002 . 1 . . . . 2 T H2' . 15860 1 14 . 1 1 2 2 DT H2'' H 1 2.331 0.002 . 1 . . . . 2 T H2'' . 15860 1 15 . 1 1 2 2 DT H3' H 1 4.784 0.003 . 1 . . . . 2 T H3' . 15860 1 16 . 1 1 2 2 DT H4' H 1 4.075 0.002 . 1 . . . . 2 T H4' . 15860 1 17 . 1 1 2 2 DT H5' H 1 4.011 0.003 . 1 . . . . 2 T H5' . 15860 1 18 . 1 1 2 2 DT H5'' H 1 3.952 0.002 . 1 . . . . 2 T H5'' . 15860 1 19 . 1 1 2 2 DT H6 H 1 7.425 0.002 . 1 . . . . 2 T H6 . 15860 1 20 . 1 1 2 2 DT H71 H 1 1.705 0.002 . 1 . . . . 2 T H7 . 15860 1 21 . 1 1 2 2 DT H72 H 1 1.705 0.002 . 1 . . . . 2 T H7 . 15860 1 22 . 1 1 2 2 DT H73 H 1 1.705 0.002 . 1 . . . . 2 T H7 . 15860 1 23 . 1 1 3 3 DA H1' H 1 5.875 0.002 . 1 . . . . 3 A H1' . 15860 1 24 . 1 1 3 3 DA H2 H 1 7.043 0.002 . 1 . . . . 3 A H2 . 15860 1 25 . 1 1 3 3 DA H2' H 1 2.759 0.003 . 1 . . . . 3 A H2' . 15860 1 26 . 1 1 3 3 DA H2'' H 1 2.861 0.003 . 1 . . . . 3 A H2'' . 15860 1 27 . 1 1 3 3 DA H3' H 1 4.995 0.002 . 1 . . . . 3 A H3' . 15860 1 28 . 1 1 3 3 DA H4' H 1 4.361 0.002 . 1 . . . . 3 A H4' . 15860 1 29 . 1 1 3 3 DA H5' H 1 4.016 0.002 . 1 . . . . 3 A H5' . 15860 1 30 . 1 1 3 3 DA H5'' H 1 4.076 0.003 . 1 . . . . 3 A H5'' . 15860 1 31 . 1 1 3 3 DA H8 H 1 8.257 0.002 . 1 . . . . 3 A H8 . 15860 1 32 . 1 1 4 4 DA H1' H 1 6.147 0.002 . 1 . . . . 4 A H1' . 15860 1 33 . 1 1 4 4 DA H2 H 1 7.587 0.001 . 1 . . . . 4 A H2 . 15860 1 34 . 1 1 4 4 DA H2' H 1 2.566 0.001 . 1 . . . . 4 A H2' . 15860 1 35 . 1 1 4 4 DA H2'' H 1 2.857 0.002 . 1 . . . . 4 A H2'' . 15860 1 36 . 1 1 4 4 DA H3' H 1 4.952 0.002 . 1 . . . . 4 A H3' . 15860 1 37 . 1 1 4 4 DA H4' H 1 4.431 0.003 . 1 . . . . 4 A H4' . 15860 1 38 . 1 1 4 4 DA H5' H 1 4.197 0.002 . 1 . . . . 4 A H5' . 15860 1 39 . 1 1 4 4 DA H5'' H 1 4.217 0.002 . 1 . . . . 4 A H5'' . 15860 1 40 . 1 1 4 4 DA H8 H 1 8.150 0.002 . 1 . . . . 4 A H8 . 15860 1 41 . 1 1 5 5 DT H1' H 1 5.859 0.002 . 1 . . . . 5 T H1' . 15860 1 42 . 1 1 5 5 DT H2' H 1 1.975 0.003 . 1 . . . . 5 T H2' . 15860 1 43 . 1 1 5 5 DT H2'' H 1 2.490 0.002 . 1 . . . . 5 T H2'' . 15860 1 44 . 1 1 5 5 DT H3' H 1 4.759 0.002 . 1 . . . . 5 T H3' . 15860 1 45 . 1 1 5 5 DT H4' H 1 4.129 0.002 . 1 . . . . 5 T H4' . 15860 1 46 . 1 1 5 5 DT H5' H 1 4.087 0.002 . 1 . . . . 5 T H5' . 15860 1 47 . 1 1 5 5 DT H5'' H 1 4.245 0.003 . 1 . . . . 5 T H5'' . 15860 1 48 . 1 1 5 5 DT H6 H 1 7.113 0.002 . 1 . . . . 5 T H6 . 15860 1 49 . 1 1 5 5 DT H71 H 1 1.260 0.003 . 1 . . . . 5 T H7 . 15860 1 50 . 1 1 5 5 DT H72 H 1 1.260 0.003 . 1 . . . . 5 T H7 . 15860 1 51 . 1 1 5 5 DT H73 H 1 1.260 0.003 . 1 . . . . 5 T H7 . 15860 1 52 . 1 1 6 6 DT H1' H 1 6.073 0.002 . 1 . . . . 6 T H1' . 15860 1 53 . 1 1 6 6 DT H2' H 1 2.081 0.003 . 1 . . . . 6 T H2' . 15860 1 54 . 1 1 6 6 DT H2'' H 1 2.495 0.002 . 1 . . . . 6 T H2'' . 15860 1 55 . 1 1 6 6 DT H3' H 1 4.812 0.002 . 1 . . . . 6 T H3' . 15860 1 56 . 1 1 6 6 DT H4' H 1 4.135 0.003 . 1 . . . . 6 T H4' . 15860 1 57 . 1 1 6 6 DT H5' H 1 4.152 0.003 . 1 . . . . 6 T H5' . 15860 1 58 . 1 1 6 6 DT H5'' H 1 4.040 0.003 . 1 . . . . 6 T H5'' . 15860 1 59 . 1 1 6 6 DT H6 H 1 7.389 0.002 . 1 . . . . 6 T H6 . 15860 1 60 . 1 1 6 6 DT H71 H 1 1.517 0.002 . 1 . . . . 6 T H7 . 15860 1 61 . 1 1 6 6 DT H72 H 1 1.517 0.002 . 1 . . . . 6 T H7 . 15860 1 62 . 1 1 6 6 DT H73 H 1 1.517 0.002 . 1 . . . . 6 T H7 . 15860 1 63 . 1 1 7 7 DT H1' H 1 5.966 0.002 . 1 . . . . 7 T H1' . 15860 1 64 . 1 1 7 7 DT H2' H 1 2.094 0.002 . 1 . . . . 7 T H2' . 15860 1 65 . 1 1 7 7 DT H2'' H 1 2.189 0.002 . 1 . . . . 7 T H2'' . 15860 1 66 . 1 1 7 7 DT H3' H 1 4.843 0.002 . 1 . . . . 7 T H3' . 15860 1 67 . 1 1 7 7 DT H4' H 1 4.195 0.002 . 1 . . . . 7 T H4' . 15860 1 68 . 1 1 7 7 DT H5' H 1 4.139 0.003 . 1 . . . . 7 T H5' . 15860 1 69 . 1 1 7 7 DT H5'' H 1 4.039 0.004 . 1 . . . . 7 T H5'' . 15860 1 70 . 1 1 7 7 DT H6 H 1 7.283 0.002 . 1 . . . . 7 T H6 . 15860 1 71 . 1 1 7 7 DT H71 H 1 1.471 0.002 . 1 . . . . 7 T H7 . 15860 1 72 . 1 1 7 7 DT H72 H 1 1.471 0.002 . 1 . . . . 7 T H7 . 15860 1 73 . 1 1 7 7 DT H73 H 1 1.471 0.002 . 1 . . . . 7 T H7 . 15860 1 74 . 1 1 8 8 D33 H1' H 1 6.349 0.002 . 1 . . . . 8 X H1' . 15860 1 75 . 1 1 8 8 D33 H2 H 1 8.960 0.002 . 1 . . . . 8 X H2 . 15860 1 76 . 1 1 8 8 D33 H2'1 H 1 2.585 0.003 . 1 . . . . 8 X H2' . 15860 1 77 . 1 1 8 8 D33 H2'2 H 1 2.741 0.003 . 1 . . . . 8 X H2'' . 15860 1 78 . 1 1 8 8 D33 H4 H 1 7.667 0.002 . 1 . . . . 8 X H4 . 15860 1 79 . 1 1 8 8 D33 H4' H 1 4.433 0.001 . 1 . . . . 8 X H4' . 15860 1 80 . 1 1 8 8 D33 H5 H 1 7.751 0.002 . 1 . . . . 8 X H5 . 15860 1 81 . 1 1 8 8 D33 H5'1 H 1 4.107 0.002 . 1 . . . . 8 X H5' . 15860 1 82 . 1 1 8 8 D33 H5'2 H 1 4.128 0.003 . 1 . . . . 8 X H5'' . 15860 1 83 . 1 1 9 9 D33 H1' H 1 5.776 0.002 . 1 . . . . 9 X H1' . 15860 1 84 . 1 1 9 9 D33 H2 H 1 8.701 0.001 . 1 . . . . 9 X H2 . 15860 1 85 . 1 1 9 9 D33 H2'1 H 1 2.183 0.002 . 1 . . . . 9 X H2' . 15860 1 86 . 1 1 9 9 D33 H2'2 H 1 2.376 0.002 . 1 . . . . 9 X H2'' . 15860 1 87 . 1 1 9 9 D33 H3' H 1 4.629 0.001 . 1 . . . . 9 X H3' . 15860 1 88 . 1 1 9 9 D33 H4 H 1 7.404 0.002 . 1 . . . . 9 X H4 . 15860 1 89 . 1 1 9 9 D33 H4' H 1 3.651 0.002 . 1 . . . . 9 X H4' . 15860 1 90 . 1 1 9 9 D33 H5 H 1 7.453 0.002 . 1 . . . . 9 X H5 . 15860 1 91 . 1 1 9 9 D33 H5'1 H 1 3.878 0.002 . 1 . . . . 9 X H5' . 15860 1 92 . 1 1 9 9 D33 H5'2 H 1 3.755 0.002 . 1 . . . . 9 X H5'' . 15860 1 93 . 1 1 10 10 D33 H1' H 1 5.774 0.002 . 1 . . . . 10 X H1' . 15860 1 94 . 1 1 10 10 D33 H2 H 1 8.579 0.002 . 1 . . . . 10 X H2 . 15860 1 95 . 1 1 10 10 D33 H2'1 H 1 2.134 0.002 . 1 . . . . 10 X H2' . 15860 1 96 . 1 1 10 10 D33 H2'2 H 1 2.406 0.002 . 1 . . . . 10 X H2'' . 15860 1 97 . 1 1 10 10 D33 H3' H 1 4.546 0.002 . 1 . . . . 10 X H3' . 15860 1 98 . 1 1 10 10 D33 H4 H 1 7.305 0.002 . 1 . . . . 10 X H4 . 15860 1 99 . 1 1 10 10 D33 H4' H 1 3.560 0.001 . 1 . . . . 10 X H4' . 15860 1 100 . 1 1 10 10 D33 H5 H 1 7.350 0.001 . 1 . . . . 10 X H5 . 15860 1 101 . 1 1 10 10 D33 H5'1 H 1 2.837 0.002 . 1 . . . . 10 X H5' . 15860 1 102 . 1 1 10 10 D33 H5'2 H 1 3.353 0.002 . 1 . . . . 10 X H5'' . 15860 1 103 . 1 1 11 11 DA H1' H 1 5.869 0.003 . 1 . . . . 11 A H1' . 15860 1 104 . 1 1 11 11 DA H2 H 1 7.448 0.002 . 1 . . . . 11 A H2 . 15860 1 105 . 1 1 11 11 DA H2' H 1 2.793 0.002 . 1 . . . . 11 A H2' . 15860 1 106 . 1 1 11 11 DA H2'' H 1 2.932 0.003 . 1 . . . . 11 A H2'' . 15860 1 107 . 1 1 11 11 DA H3' H 1 4.819 0.002 . 1 . . . . 11 A H3' . 15860 1 108 . 1 1 11 11 DA H4' H 1 4.291 0.003 . 1 . . . . 11 A H4' . 15860 1 109 . 1 1 11 11 DA H5' H 1 3.963 0.002 . 1 . . . . 11 A H5' . 15860 1 110 . 1 1 11 11 DA H5'' H 1 3.828 0.002 . 1 . . . . 11 A H5'' . 15860 1 111 . 1 1 11 11 DA H8 H 1 8.176 0.002 . 1 . . . . 11 A H8 . 15860 1 112 . 1 1 12 12 DA H1' H 1 5.869 0.003 . 1 . . . . 12 A H1' . 15860 1 113 . 1 1 12 12 DA H2 H 1 7.120 0.002 . 1 . . . . 12 A H2 . 15860 1 114 . 1 1 12 12 DA H2' H 1 2.645 0.003 . 1 . . . . 12 A H2' . 15860 1 115 . 1 1 12 12 DA H2'' H 1 2.819 0.002 . 1 . . . . 12 A H2'' . 15860 1 116 . 1 1 12 12 DA H3' H 1 4.982 0.001 . 1 . . . . 12 A H3' . 15860 1 117 . 1 1 12 12 DA H4' H 1 4.375 0.002 . 1 . . . . 12 A H4' . 15860 1 118 . 1 1 12 12 DA H5' H 1 4.140 0.000 . 1 . . . . 12 A H5' . 15860 1 119 . 1 1 12 12 DA H5'' H 1 4.134 0.002 . 1 . . . . 12 A H5'' . 15860 1 120 . 1 1 12 12 DA H8 H 1 8.091 0.002 . 1 . . . . 12 A H8 . 15860 1 121 . 1 1 13 13 DA H1' H 1 6.116 0.002 . 1 . . . . 13 A H1' . 15860 1 122 . 1 1 13 13 DA H2 H 1 7.603 0.002 . 1 . . . . 13 A H2 . 15860 1 123 . 1 1 13 13 DA H2' H 1 2.505 0.002 . 1 . . . . 13 A H2' . 15860 1 124 . 1 1 13 13 DA H2'' H 1 2.843 0.002 . 1 . . . . 13 A H2'' . 15860 1 125 . 1 1 13 13 DA H3' H 1 4.924 0.002 . 1 . . . . 13 A H3' . 15860 1 126 . 1 1 13 13 DA H4' H 1 4.250 0.002 . 1 . . . . 13 A H4' . 15860 1 127 . 1 1 13 13 DA H5' H 1 4.058 0.002 . 1 . . . . 13 A H5' . 15860 1 128 . 1 1 13 13 DA H5'' H 1 4.130 0.002 . 1 . . . . 13 A H5'' . 15860 1 129 . 1 1 13 13 DA H8 H 1 8.058 0.003 . 1 . . . . 13 A H8 . 15860 1 130 . 1 1 14 14 DT H1' H 1 5.826 0.002 . 1 . . . . 14 T H1' . 15860 1 131 . 1 1 14 14 DT H2' H 1 1.861 0.003 . 1 . . . . 14 T H2' . 15860 1 132 . 1 1 14 14 DT H2'' H 1 2.414 0.002 . 1 . . . . 14 T H2'' . 15860 1 133 . 1 1 14 14 DT H3' H 1 4.764 0.001 . 1 . . . . 14 T H3' . 15860 1 134 . 1 1 14 14 DT H4' H 1 4.135 0.002 . 1 . . . . 14 T H4' . 15860 1 135 . 1 1 14 14 DT H5' H 1 4.105 0.002 . 1 . . . . 14 T H5' . 15860 1 136 . 1 1 14 14 DT H5'' H 1 4.270 0.002 . 1 . . . . 14 T H5'' . 15860 1 137 . 1 1 14 14 DT H6 H 1 7.052 0.003 . 1 . . . . 14 T H6 . 15860 1 138 . 1 1 14 14 DT H71 H 1 1.206 0.002 . 1 . . . . 14 T H7 . 15860 1 139 . 1 1 14 14 DT H72 H 1 1.206 0.002 . 1 . . . . 14 T H7 . 15860 1 140 . 1 1 14 14 DT H73 H 1 1.206 0.002 . 1 . . . . 14 T H7 . 15860 1 141 . 1 1 15 15 DT H1' H 1 5.645 0.002 . 1 . . . . 15 T H1' . 15860 1 142 . 1 1 15 15 DT H2' H 1 1.797 0.002 . 1 . . . . 15 T H2' . 15860 1 143 . 1 1 15 15 DT H2'' H 1 2.201 0.003 . 1 . . . . 15 T H2'' . 15860 1 144 . 1 1 15 15 DT H3' H 1 4.766 0.001 . 1 . . . . 15 T H3' . 15860 1 145 . 1 1 15 15 DT H4' H 1 4.024 0.002 . 1 . . . . 15 T H4' . 15860 1 146 . 1 1 15 15 DT H5' H 1 3.989 0.003 . 1 . . . . 15 T H5' . 15860 1 147 . 1 1 15 15 DT H5'' H 1 4.043 0.002 . 1 . . . . 15 T H5'' . 15860 1 148 . 1 1 15 15 DT H6 H 1 7.179 0.002 . 1 . . . . 15 T H6 . 15860 1 149 . 1 1 15 15 DT H71 H 1 1.542 0.002 . 1 . . . . 15 T H7 . 15860 1 150 . 1 1 15 15 DT H72 H 1 1.542 0.002 . 1 . . . . 15 T H7 . 15860 1 151 . 1 1 15 15 DT H73 H 1 1.542 0.002 . 1 . . . . 15 T H7 . 15860 1 152 . 1 1 16 16 DA H1' H 1 5.892 0.003 . 1 . . . . 16 A H1' . 15860 1 153 . 1 1 16 16 DA H2 H 1 7.368 0.001 . 1 . . . . 16 A H2 . 15860 1 154 . 1 1 16 16 DA H2' H 1 2.576 0.002 . 1 . . . . 16 A H2' . 15860 1 155 . 1 1 16 16 DA H2'' H 1 2.647 0.002 . 1 . . . . 16 A H2'' . 15860 1 156 . 1 1 16 16 DA H3' H 1 4.916 0.002 . 1 . . . . 16 A H3' . 15860 1 157 . 1 1 16 16 DA H4' H 1 4.244 0.001 . 1 . . . . 16 A H4' . 15860 1 158 . 1 1 16 16 DA H5' H 1 4.017 0.002 . 1 . . . . 16 A H5' . 15860 1 159 . 1 1 16 16 DA H5'' H 1 3.956 0.002 . 1 . . . . 16 A H5'' . 15860 1 160 . 1 1 16 16 DA H8 H 1 8.038 0.002 . 1 . . . . 16 A H8 . 15860 1 161 . 1 1 17 17 DA H1' H 1 6.140 0.002 . 1 . . . . 17 A H1' . 15860 1 162 . 1 1 17 17 DA H2 H 1 7.723 0.002 . 1 . . . . 17 A H2 . 15860 1 163 . 1 1 17 17 DA H2' H 1 2.523 0.002 . 1 . . . . 17 A H2' . 15860 1 164 . 1 1 17 17 DA H2'' H 1 2.307 0.002 . 1 . . . . 17 A H2'' . 15860 1 165 . 1 1 17 17 DA H3' H 1 4.611 0.001 . 1 . . . . 17 A H3' . 15860 1 166 . 1 1 17 17 DA H4' H 1 4.128 0.002 . 1 . . . . 17 A H4' . 15860 1 167 . 1 1 17 17 DA H5' H 1 4.170 0.002 . 1 . . . . 17 A H5' . 15860 1 168 . 1 1 17 17 DA H5'' H 1 4.066 0.002 . 1 . . . . 17 A H5'' . 15860 1 169 . 1 1 17 17 DA H8 H 1 8.057 0.002 . 1 . . . . 17 A H8 . 15860 1 stop_ save_ save_assigned_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 15860 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_3 _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 5 '2D 1H-1H NOESY' . . . 15860 2 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.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 5.938 0.002 . 1 . . . . 1 T H1' . 15860 2 2 . 1 1 1 1 DT H2' H 1 2.052 0.002 . 1 . . . . 1 T H2' . 15860 2 3 . 1 1 1 1 DT H2'' H 1 2.440 0.003 . 1 . . . . 1 T H2'' . 15860 2 4 . 1 1 1 1 DT H3' H 1 4.644 0.003 . 1 . . . . 1 T H3' . 15860 2 5 . 1 1 1 1 DT H4' H 1 4.033 0.002 . 1 . . . . 1 T H4' . 15860 2 6 . 1 1 1 1 DT H5' H 1 3.668 0.001 . 1 . . . . 1 T H5' . 15860 2 7 . 1 1 1 1 DT H5'' H 1 3.668 0.001 . 1 . . . . 1 T H5'' . 15860 2 8 . 1 1 1 1 DT H6 H 1 7.490 0.002 . 1 . . . . 1 T H6 . 15860 2 9 . 1 1 1 1 DT H71 H 1 1.645 0.002 . 1 . . . . 1 T H7 . 15860 2 10 . 1 1 1 1 DT H72 H 1 1.645 0.002 . 1 . . . . 1 T H7 . 15860 2 11 . 1 1 1 1 DT H73 H 1 1.645 0.002 . 1 . . . . 1 T H7 . 15860 2 12 . 1 1 2 2 DT H1' H 1 5.575 0.002 . 1 . . . . 2 T H1' . 15860 2 13 . 1 1 2 2 DT H2' H 1 2.061 0.002 . 1 . . . . 2 T H2' . 15860 2 14 . 1 1 2 2 DT H2'' H 1 2.366 0.003 . 1 . . . . 2 T H2'' . 15860 2 15 . 1 1 2 2 DT H3' H 1 4.804 0.002 . 1 . . . . 2 T H3' . 15860 2 16 . 1 1 2 2 DT H4' H 1 4.086 0.001 . 1 . . . . 2 T H4' . 15860 2 17 . 1 1 2 2 DT H5' H 1 4.024 0.002 . 1 . . . . 2 T H5' . 15860 2 18 . 1 1 2 2 DT H5'' H 1 3.970 0.003 . 1 . . . . 2 T H5'' . 15860 2 19 . 1 1 2 2 DT H6 H 1 7.441 0.001 . 1 . . . . 2 T H6 . 15860 2 20 . 1 1 2 2 DT H71 H 1 1.716 0.003 . 1 . . . . 2 T H7 . 15860 2 21 . 1 1 2 2 DT H72 H 1 1.716 0.003 . 1 . . . . 2 T H7 . 15860 2 22 . 1 1 2 2 DT H73 H 1 1.716 0.003 . 1 . . . . 2 T H7 . 15860 2 23 . 1 1 3 3 DA H1' H 1 5.891 0.003 . 1 . . . . 3 A H1' . 15860 2 24 . 1 1 3 3 DA H2 H 1 7.007 0.001 . 1 . . . . 3 A H2 . 15860 2 25 . 1 1 3 3 DA H2' H 1 2.758 0.002 . 1 . . . . 3 A H2' . 15860 2 26 . 1 1 3 3 DA H2'' H 1 2.869 0.002 . 1 . . . . 3 A H2'' . 15860 2 27 . 1 1 3 3 DA H3' H 1 5.004 0.001 . 1 . . . . 3 A H3' . 15860 2 28 . 1 1 3 3 DA H4' H 1 4.367 0.002 . 1 . . . . 3 A H4' . 15860 2 29 . 1 1 3 3 DA H5' H 1 4.030 0.003 . 1 . . . . 3 A H5' . 15860 2 30 . 1 1 3 3 DA H5'' H 1 4.094 0.002 . 1 . . . . 3 A H5'' . 15860 2 31 . 1 1 3 3 DA H8 H 1 8.266 0.001 . 1 . . . . 3 A H8 . 15860 2 32 . 1 1 4 4 DA H1' H 1 6.154 0.002 . 1 . . . . 4 A H1' . 15860 2 33 . 1 1 4 4 DA H2 H 1 7.581 0.003 . 1 . . . . 4 A H2 . 15860 2 34 . 1 1 4 4 DA H2' H 1 2.560 0.002 . 1 . . . . 4 A H2' . 15860 2 35 . 1 1 4 4 DA H2'' H 1 2.863 0.003 . 1 . . . . 4 A H2'' . 15860 2 36 . 1 1 4 4 DA H3' H 1 4.950 0.001 . 1 . . . . 4 A H3' . 15860 2 37 . 1 1 4 4 DA H4' H 1 4.438 0.001 . 1 . . . . 4 A H4' . 15860 2 38 . 1 1 4 4 DA H5' H 1 4.205 0.001 . 1 . . . . 4 A H5' . 15860 2 39 . 1 1 4 4 DA H5'' H 1 4.226 0.002 . 1 . . . . 4 A H5'' . 15860 2 40 . 1 1 4 4 DA H8 H 1 8.143 0.002 . 1 . . . . 4 A H8 . 15860 2 41 . 1 1 5 5 DT H1' H 1 5.866 0.002 . 1 . . . . 5 T H1' . 15860 2 42 . 1 1 5 5 DT H2' H 1 1.959 0.001 . 1 . . . . 5 T H2' . 15860 2 43 . 1 1 5 5 DT H2'' H 1 2.488 0.002 . 1 . . . . 5 T H2'' . 15860 2 44 . 1 1 5 5 DT H3' H 1 4.772 0.002 . 1 . . . . 5 T H3' . 15860 2 45 . 1 1 5 5 DT H4' H 1 4.138 0.001 . 1 . . . . 5 T H4' . 15860 2 46 . 1 1 5 5 DT H5' H 1 4.104 0.001 . 1 . . . . 5 T H5' . 15860 2 47 . 1 1 5 5 DT H5'' H 1 4.255 0.002 . 1 . . . . 5 T H5'' . 15860 2 48 . 1 1 5 5 DT H6 H 1 7.113 0.002 . 1 . . . . 5 T H6 . 15860 2 49 . 1 1 5 5 DT H71 H 1 1.260 0.002 . 1 . . . . 5 T H7 . 15860 2 50 . 1 1 5 5 DT H72 H 1 1.260 0.002 . 1 . . . . 5 T H7 . 15860 2 51 . 1 1 5 5 DT H73 H 1 1.260 0.002 . 1 . . . . 5 T H7 . 15860 2 52 . 1 1 6 6 DT H1' H 1 6.066 0.002 . 1 . . . . 6 T H1' . 15860 2 53 . 1 1 6 6 DT H2' H 1 2.044 0.002 . 1 . . . . 6 T H2' . 15860 2 54 . 1 1 6 6 DT H2'' H 1 2.478 0.002 . 1 . . . . 6 T H2'' . 15860 2 55 . 1 1 6 6 DT H3' H 1 4.820 0.002 . 1 . . . . 6 T H3' . 15860 2 56 . 1 1 6 6 DT H4' H 1 4.119 0.001 . 1 . . . . 6 T H4' . 15860 2 57 . 1 1 6 6 DT H5' H 1 4.157 0.001 . 1 . . . . 6 T H5' . 15860 2 58 . 1 1 6 6 DT H5'' H 1 4.039 0.002 . 1 . . . . 6 T H5'' . 15860 2 59 . 1 1 6 6 DT H6 H 1 7.377 0.001 . 1 . . . . 6 T H6 . 15860 2 60 . 1 1 6 6 DT H71 H 1 1.541 0.002 . 1 . . . . 6 T H7 . 15860 2 61 . 1 1 6 6 DT H72 H 1 1.541 0.002 . 1 . . . . 6 T H7 . 15860 2 62 . 1 1 6 6 DT H73 H 1 1.541 0.002 . 1 . . . . 6 T H7 . 15860 2 63 . 1 1 7 7 DT H1' H 1 6.009 0.002 . 1 . . . . 7 T H1' . 15860 2 64 . 1 1 7 7 DT H2' H 1 2.090 0.002 . 1 . . . . 7 T H2' . 15860 2 65 . 1 1 7 7 DT H2'' H 1 2.229 0.002 . 1 . . . . 7 T H2'' . 15860 2 66 . 1 1 7 7 DT H3' H 1 4.834 0.003 . 1 . . . . 7 T H3' . 15860 2 67 . 1 1 7 7 DT H4' H 1 4.178 0.001 . 1 . . . . 7 T H4' . 15860 2 68 . 1 1 7 7 DT H5' H 1 4.117 0.001 . 1 . . . . 7 T H5' . 15860 2 69 . 1 1 7 7 DT H5'' H 1 4.032 0.002 . 1 . . . . 7 T H5'' . 15860 2 70 . 1 1 7 7 DT H6 H 1 7.232 0.002 . 1 . . . . 7 T H6 . 15860 2 71 . 1 1 7 7 DT H71 H 1 1.528 0.002 . 1 . . . . 7 T H7 . 15860 2 72 . 1 1 7 7 DT H72 H 1 1.528 0.002 . 1 . . . . 7 T H7 . 15860 2 73 . 1 1 7 7 DT H73 H 1 1.528 0.002 . 1 . . . . 7 T H7 . 15860 2 74 . 1 1 8 8 D33 H1' H 1 6.162 0.002 . 1 . . . . 8 X H1' . 15860 2 75 . 1 1 8 8 D33 H2'1 H 1 2.414 0.003 . 1 . . . . 8 X H2' . 15860 2 76 . 1 1 8 8 D33 H2'2 H 1 2.570 0.002 . 1 . . . . 8 X H2'' . 15860 2 77 . 1 1 8 8 D33 H4' H 1 4.333 0.002 . 1 . . . . 8 X H4' . 15860 2 78 . 1 1 8 8 D33 H5 H 1 7.488 0.001 . 1 . . . . 8 X H5 . 15860 2 79 . 1 1 8 8 D33 H5'2 H 1 4.034 0.002 . 1 . . . . 8 X H5'' . 15860 2 80 . 1 1 9 9 D33 H1' H 1 5.432 0.002 . 1 . . . . 9 X H1' . 15860 2 81 . 1 1 9 9 D33 H2'1 H 1 1.963 0.002 . 1 . . . . 9 X H2' . 15860 2 82 . 1 1 9 9 D33 H2'2 H 1 2.099 0.002 . 1 . . . . 9 X H2'' . 15860 2 83 . 1 1 9 9 D33 H3' H 1 4.508 0.002 . 1 . . . . 9 X H3' . 15860 2 84 . 1 1 9 9 D33 H4 H 1 6.908 0.002 . 1 . . . . 9 X H4 . 15860 2 85 . 1 1 9 9 D33 H4' H 1 3.687 0.002 . 1 . . . . 9 X H4' . 15860 2 86 . 1 1 9 9 D33 H5 H 1 6.960 0.001 . 1 . . . . 9 X H5 . 15860 2 87 . 1 1 9 9 D33 H5'1 H 1 3.780 0.002 . 1 . . . . 9 X H5' . 15860 2 88 . 1 1 9 9 D33 H5'2 H 1 3.688 0.001 . 1 . . . . 9 X H5'' . 15860 2 89 . 1 1 10 10 D33 H1' H 1 5.573 0.002 . 1 . . . . 10 X H1' . 15860 2 90 . 1 1 10 10 D33 H2'1 H 1 2.092 0.001 . 1 . . . . 10 X H2' . 15860 2 91 . 1 1 10 10 D33 H2'2 H 1 2.218 0.001 . 1 . . . . 10 X H2'' . 15860 2 92 . 1 1 10 10 D33 H3' H 1 4.513 0.002 . 1 . . . . 10 X H3' . 15860 2 93 . 1 1 10 10 D33 H4 H 1 6.820 0.001 . 1 . . . . 10 X H4 . 15860 2 94 . 1 1 10 10 D33 H4' H 1 3.223 0.001 . 1 . . . . 10 X H4' . 15860 2 95 . 1 1 10 10 D33 H5 H 1 7.073 0.001 . 1 . . . . 10 X H5 . 15860 2 96 . 1 1 10 10 D33 H5'1 H 1 2.886 0.001 . 1 . . . . 10 X H5' . 15860 2 97 . 1 1 10 10 D33 H5'2 H 1 3.401 0.002 . 1 . . . . 10 X H5'' . 15860 2 98 . 1 1 11 11 DA H1' H 1 5.832 0.002 . 1 . . . . 11 A H1' . 15860 2 99 . 1 1 11 11 DA H2 H 1 7.412 0.001 . 1 . . . . 11 A H2 . 15860 2 100 . 1 1 11 11 DA H2' H 1 2.793 0.002 . 1 . . . . 11 A H2' . 15860 2 101 . 1 1 11 11 DA H2'' H 1 2.939 0.002 . 1 . . . . 11 A H2'' . 15860 2 102 . 1 1 11 11 DA H3' H 1 4.833 0.001 . 1 . . . . 11 A H3' . 15860 2 103 . 1 1 11 11 DA H4' H 1 4.295 0.002 . 1 . . . . 11 A H4' . 15860 2 104 . 1 1 11 11 DA H5' H 1 3.938 0.002 . 1 . . . . 11 A H5' . 15860 2 105 . 1 1 11 11 DA H5'' H 1 3.835 0.002 . 1 . . . . 11 A H5'' . 15860 2 106 . 1 1 11 11 DA H8 H 1 8.213 0.002 . 1 . . . . 11 A H8 . 15860 2 107 . 1 1 12 12 DA H1' H 1 5.841 0.002 . 1 . . . . 12 A H1' . 15860 2 108 . 1 1 12 12 DA H2 H 1 7.130 0.002 . 1 . . . . 12 A H2 . 15860 2 109 . 1 1 12 12 DA H2' H 1 2.649 0.001 . 1 . . . . 12 A H2' . 15860 2 110 . 1 1 12 12 DA H2'' H 1 2.817 0.002 . 1 . . . . 12 A H2'' . 15860 2 111 . 1 1 12 12 DA H3' H 1 4.983 0.003 . 1 . . . . 12 A H3' . 15860 2 112 . 1 1 12 12 DA H4' H 1 4.375 0.002 . 1 . . . . 12 A H4' . 15860 2 113 . 1 1 12 12 DA H5' H 1 4.143 0.001 . 1 . . . . 12 A H5' . 15860 2 114 . 1 1 12 12 DA H5'' H 1 4.129 0.001 . 1 . . . . 12 A H5'' . 15860 2 115 . 1 1 12 12 DA H8 H 1 8.099 0.002 . 1 . . . . 12 A H8 . 15860 2 116 . 1 1 13 13 DA H1' H 1 6.133 0.002 . 1 . . . . 13 A H1' . 15860 2 117 . 1 1 13 13 DA H2 H 1 7.615 0.001 . 1 . . . . 13 A H2 . 15860 2 118 . 1 1 13 13 DA H2' H 1 2.521 0.001 . 1 . . . . 13 A H2' . 15860 2 119 . 1 1 13 13 DA H2'' H 1 2.842 0.002 . 1 . . . . 13 A H2'' . 15860 2 120 . 1 1 13 13 DA H3' H 1 4.930 0.002 . 1 . . . . 13 A H3' . 15860 2 121 . 1 1 13 13 DA H4' H 1 4.242 0.001 . 1 . . . . 13 A H4' . 15860 2 122 . 1 1 13 13 DA H5' H 1 4.079 0.001 . 1 . . . . 13 A H5' . 15860 2 123 . 1 1 13 13 DA H5'' H 1 4.122 0.002 . 1 . . . . 13 A H5'' . 15860 2 124 . 1 1 13 13 DA H8 H 1 8.079 0.002 . 1 . . . . 13 A H8 . 15860 2 125 . 1 1 14 14 DT H1' H 1 5.817 0.002 . 1 . . . . 14 T H1' . 15860 2 126 . 1 1 14 14 DT H2' H 1 1.852 0.002 . 1 . . . . 14 T H2' . 15860 2 127 . 1 1 14 14 DT H2'' H 1 2.409 0.002 . 1 . . . . 14 T H2'' . 15860 2 128 . 1 1 14 14 DT H3' H 1 4.762 0.002 . 1 . . . . 14 T H3' . 15860 2 129 . 1 1 14 14 DT H4' H 1 4.128 0.002 . 1 . . . . 14 T H4' . 15860 2 130 . 1 1 14 14 DT H5' H 1 4.106 0.002 . 1 . . . . 14 T H5' . 15860 2 131 . 1 1 14 14 DT H5'' H 1 4.268 0.001 . 1 . . . . 14 T H5'' . 15860 2 132 . 1 1 14 14 DT H6 H 1 7.052 0.002 . 1 . . . . 14 T H6 . 15860 2 133 . 1 1 14 14 DT H71 H 1 1.226 0.002 . 1 . . . . 14 T H7 . 15860 2 134 . 1 1 14 14 DT H72 H 1 1.226 0.002 . 1 . . . . 14 T H7 . 15860 2 135 . 1 1 14 14 DT H73 H 1 1.226 0.002 . 1 . . . . 14 T H7 . 15860 2 136 . 1 1 15 15 DT H1' H 1 5.628 0.002 . 1 . . . . 15 T H1' . 15860 2 137 . 1 1 15 15 DT H2' H 1 1.782 0.003 . 1 . . . . 15 T H2' . 15860 2 138 . 1 1 15 15 DT H2'' H 1 2.195 0.002 . 1 . . . . 15 T H2'' . 15860 2 139 . 1 1 15 15 DT H3' H 1 4.763 0.001 . 1 . . . . 15 T H3' . 15860 2 140 . 1 1 15 15 DT H4' H 1 4.021 0.002 . 1 . . . . 15 T H4' . 15860 2 141 . 1 1 15 15 DT H5' H 1 3.991 0.002 . 1 . . . . 15 T H5' . 15860 2 142 . 1 1 15 15 DT H5'' H 1 4.044 0.001 . 1 . . . . 15 T H5'' . 15860 2 143 . 1 1 15 15 DT H6 H 1 7.178 0.001 . 1 . . . . 15 T H6 . 15860 2 144 . 1 1 15 15 DT H71 H 1 1.551 0.002 . 1 . . . . 15 T H7 . 15860 2 145 . 1 1 15 15 DT H72 H 1 1.551 0.002 . 1 . . . . 15 T H7 . 15860 2 146 . 1 1 15 15 DT H73 H 1 1.551 0.002 . 1 . . . . 15 T H7 . 15860 2 147 . 1 1 16 16 DA H1' H 1 5.867 0.003 . 1 . . . . 16 A H1' . 15860 2 148 . 1 1 16 16 DA H2 H 1 7.282 0.002 . 1 . . . . 16 A H2 . 15860 2 149 . 1 1 16 16 DA H2' H 1 2.571 0.003 . 1 . . . . 16 A H2' . 15860 2 150 . 1 1 16 16 DA H2'' H 1 2.676 0.003 . 1 . . . . 16 A H2'' . 15860 2 151 . 1 1 16 16 DA H3' H 1 4.926 0.001 . 1 . . . . 16 A H3' . 15860 2 152 . 1 1 16 16 DA H4' H 1 4.275 0.002 . 1 . . . . 16 A H4' . 15860 2 153 . 1 1 16 16 DA H5' H 1 4.038 0.002 . 1 . . . . 16 A H5' . 15860 2 154 . 1 1 16 16 DA H5'' H 1 3.982 0.003 . 1 . . . . 16 A H5'' . 15860 2 155 . 1 1 16 16 DA H8 H 1 8.031 0.002 . 1 . . . . 16 A H8 . 15860 2 156 . 1 1 17 17 DA H1' H 1 6.121 0.002 . 1 . . . . 17 A H1' . 15860 2 157 . 1 1 17 17 DA H2 H 1 7.640 0.002 . 1 . . . . 17 A H2 . 15860 2 158 . 1 1 17 17 DA H2' H 1 2.485 0.002 . 1 . . . . 17 A H2' . 15860 2 159 . 1 1 17 17 DA H2'' H 1 2.283 0.002 . 1 . . . . 17 A H2'' . 15860 2 160 . 1 1 17 17 DA H3' H 1 4.599 0.003 . 1 . . . . 17 A H3' . 15860 2 161 . 1 1 17 17 DA H4' H 1 4.130 0.002 . 1 . . . . 17 A H4' . 15860 2 162 . 1 1 17 17 DA H5' H 1 4.184 0.003 . 1 . . . . 17 A H5' . 15860 2 163 . 1 1 17 17 DA H5'' H 1 4.058 0.002 . 1 . . . . 17 A H5'' . 15860 2 164 . 1 1 17 17 DA H8 H 1 8.011 0.002 . 1 . . . . 17 A H8 . 15860 2 stop_ save_ save_assigned_chem_shift_list_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_3 _Assigned_chem_shift_list.Entry_ID 15860 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 5 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_5 _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 9 '2D 1H-1H NOESY' . . . 15860 3 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.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 5.927 0.001 . 1 . . . . 1 T H1' . 15860 3 2 . 1 1 1 1 DT H2' H 1 2.044 0.002 . 1 . . . . 1 T H2' . 15860 3 3 . 1 1 1 1 DT H2'' H 1 2.416 0.002 . 1 . . . . 1 T H2'' . 15860 3 4 . 1 1 1 1 DT H3' H 1 4.629 0.002 . 1 . . . . 1 T H3' . 15860 3 5 . 1 1 1 1 DT H4' H 1 4.023 0.002 . 1 . . . . 1 T H4' . 15860 3 6 . 1 1 1 1 DT H5' H 1 3.659 0.002 . 1 . . . . 1 T H5' . 15860 3 7 . 1 1 1 1 DT H5'' H 1 3.658 0.002 . 1 . . . . 1 T H5'' . 15860 3 8 . 1 1 1 1 DT H6 H 1 7.469 0.002 . 1 . . . . 1 T H6 . 15860 3 9 . 1 1 1 1 DT H71 H 1 1.633 0.002 . 1 . . . . 1 T H7 . 15860 3 10 . 1 1 1 1 DT H72 H 1 1.633 0.002 . 1 . . . . 1 T H7 . 15860 3 11 . 1 1 1 1 DT H73 H 1 1.633 0.002 . 1 . . . . 1 T H7 . 15860 3 12 . 1 1 2 2 DT H1' H 1 5.541 0.003 . 1 . . . . 2 T H1' . 15860 3 13 . 1 1 2 2 DT H2' H 1 2.032 0.002 . 1 . . . . 2 T H2' . 15860 3 14 . 1 1 2 2 DT H2'' H 1 2.331 0.002 . 1 . . . . 2 T H2'' . 15860 3 15 . 1 1 2 2 DT H3' H 1 4.784 0.003 . 1 . . . . 2 T H3' . 15860 3 16 . 1 1 2 2 DT H4' H 1 4.075 0.002 . 1 . . . . 2 T H4' . 15860 3 17 . 1 1 2 2 DT H5' H 1 4.011 0.003 . 1 . . . . 2 T H5' . 15860 3 18 . 1 1 2 2 DT H5'' H 1 3.952 0.002 . 1 . . . . 2 T H5'' . 15860 3 19 . 1 1 2 2 DT H6 H 1 7.425 0.002 . 1 . . . . 2 T H6 . 15860 3 20 . 1 1 2 2 DT H71 H 1 1.705 0.002 . 1 . . . . 2 T H7 . 15860 3 21 . 1 1 2 2 DT H72 H 1 1.705 0.002 . 1 . . . . 2 T H7 . 15860 3 22 . 1 1 2 2 DT H73 H 1 1.705 0.002 . 1 . . . . 2 T H7 . 15860 3 23 . 1 1 3 3 DA H1' H 1 5.875 0.002 . 1 . . . . 3 A H1' . 15860 3 24 . 1 1 3 3 DA H2 H 1 7.043 0.002 . 1 . . . . 3 A H2 . 15860 3 25 . 1 1 3 3 DA H2' H 1 2.759 0.003 . 1 . . . . 3 A H2' . 15860 3 26 . 1 1 3 3 DA H2'' H 1 2.861 0.003 . 1 . . . . 3 A H2'' . 15860 3 27 . 1 1 3 3 DA H3' H 1 4.995 0.002 . 1 . . . . 3 A H3' . 15860 3 28 . 1 1 3 3 DA H4' H 1 4.361 0.002 . 1 . . . . 3 A H4' . 15860 3 29 . 1 1 3 3 DA H5' H 1 4.016 0.002 . 1 . . . . 3 A H5' . 15860 3 30 . 1 1 3 3 DA H5'' H 1 4.076 0.003 . 1 . . . . 3 A H5'' . 15860 3 31 . 1 1 3 3 DA H8 H 1 8.257 0.002 . 1 . . . . 3 A H8 . 15860 3 32 . 1 1 4 4 DA H1' H 1 6.147 0.002 . 1 . . . . 4 A H1' . 15860 3 33 . 1 1 4 4 DA H2 H 1 7.587 0.001 . 1 . . . . 4 A H2 . 15860 3 34 . 1 1 4 4 DA H2' H 1 2.566 0.001 . 1 . . . . 4 A H2' . 15860 3 35 . 1 1 4 4 DA H2'' H 1 2.857 0.002 . 1 . . . . 4 A H2'' . 15860 3 36 . 1 1 4 4 DA H3' H 1 4.952 0.002 . 1 . . . . 4 A H3' . 15860 3 37 . 1 1 4 4 DA H4' H 1 4.431 0.003 . 1 . . . . 4 A H4' . 15860 3 38 . 1 1 4 4 DA H5' H 1 4.197 0.002 . 1 . . . . 4 A H5' . 15860 3 39 . 1 1 4 4 DA H5'' H 1 4.217 0.002 . 1 . . . . 4 A H5'' . 15860 3 40 . 1 1 4 4 DA H8 H 1 8.150 0.002 . 1 . . . . 4 A H8 . 15860 3 41 . 1 1 5 5 DT H1' H 1 5.859 0.002 . 1 . . . . 5 T H1' . 15860 3 42 . 1 1 5 5 DT H2' H 1 1.975 0.003 . 1 . . . . 5 T H2' . 15860 3 43 . 1 1 5 5 DT H2'' H 1 2.490 0.002 . 1 . . . . 5 T H2'' . 15860 3 44 . 1 1 5 5 DT H3' H 1 4.759 0.002 . 1 . . . . 5 T H3' . 15860 3 45 . 1 1 5 5 DT H4' H 1 4.129 0.002 . 1 . . . . 5 T H4' . 15860 3 46 . 1 1 5 5 DT H5' H 1 4.087 0.002 . 1 . . . . 5 T H5' . 15860 3 47 . 1 1 5 5 DT H5'' H 1 4.245 0.003 . 1 . . . . 5 T H5'' . 15860 3 48 . 1 1 5 5 DT H6 H 1 7.113 0.002 . 1 . . . . 5 T H6 . 15860 3 49 . 1 1 5 5 DT H71 H 1 1.260 0.003 . 1 . . . . 5 T H7 . 15860 3 50 . 1 1 5 5 DT H72 H 1 1.260 0.003 . 1 . . . . 5 T H7 . 15860 3 51 . 1 1 5 5 DT H73 H 1 1.260 0.003 . 1 . . . . 5 T H7 . 15860 3 52 . 1 1 6 6 DT H1' H 1 6.073 0.002 . 1 . . . . 6 T H1' . 15860 3 53 . 1 1 6 6 DT H2' H 1 2.081 0.003 . 1 . . . . 6 T H2' . 15860 3 54 . 1 1 6 6 DT H2'' H 1 2.495 0.002 . 1 . . . . 6 T H2'' . 15860 3 55 . 1 1 6 6 DT H3' H 1 4.812 0.002 . 1 . . . . 6 T H3' . 15860 3 56 . 1 1 6 6 DT H4' H 1 4.135 0.003 . 1 . . . . 6 T H4' . 15860 3 57 . 1 1 6 6 DT H5' H 1 4.152 0.003 . 1 . . . . 6 T H5' . 15860 3 58 . 1 1 6 6 DT H5'' H 1 4.040 0.003 . 1 . . . . 6 T H5'' . 15860 3 59 . 1 1 6 6 DT H6 H 1 7.389 0.002 . 1 . . . . 6 T H6 . 15860 3 60 . 1 1 6 6 DT H71 H 1 1.517 0.002 . 1 . . . . 6 T H7 . 15860 3 61 . 1 1 6 6 DT H72 H 1 1.517 0.002 . 1 . . . . 6 T H7 . 15860 3 62 . 1 1 6 6 DT H73 H 1 1.517 0.002 . 1 . . . . 6 T H7 . 15860 3 63 . 1 1 7 7 DT H1' H 1 5.966 0.002 . 1 . . . . 7 T H1' . 15860 3 64 . 1 1 7 7 DT H2' H 1 2.094 0.002 . 1 . . . . 7 T H2' . 15860 3 65 . 1 1 7 7 DT H2'' H 1 2.189 0.002 . 1 . . . . 7 T H2'' . 15860 3 66 . 1 1 7 7 DT H3' H 1 4.843 0.002 . 1 . . . . 7 T H3' . 15860 3 67 . 1 1 7 7 DT H4' H 1 4.195 0.002 . 1 . . . . 7 T H4' . 15860 3 68 . 1 1 7 7 DT H5' H 1 4.139 0.003 . 1 . . . . 7 T H5' . 15860 3 69 . 1 1 7 7 DT H5'' H 1 4.039 0.004 . 1 . . . . 7 T H5'' . 15860 3 70 . 1 1 7 7 DT H6 H 1 7.283 0.002 . 1 . . . . 7 T H6 . 15860 3 71 . 1 1 7 7 DT H71 H 1 1.471 0.002 . 1 . . . . 7 T H7 . 15860 3 72 . 1 1 7 7 DT H72 H 1 1.471 0.002 . 1 . . . . 7 T H7 . 15860 3 73 . 1 1 7 7 DT H73 H 1 1.471 0.002 . 1 . . . . 7 T H7 . 15860 3 74 . 1 1 8 8 D33 H1' H 1 6.349 0.002 . 1 . . . . 8 X H1' . 15860 3 75 . 1 1 8 8 D33 H2 H 1 8.960 0.002 . 1 . . . . 8 X H2 . 15860 3 76 . 1 1 8 8 D33 H2'1 H 1 2.585 0.003 . 1 . . . . 8 X H2' . 15860 3 77 . 1 1 8 8 D33 H2'2 H 1 2.741 0.003 . 1 . . . . 8 X H2'' . 15860 3 78 . 1 1 8 8 D33 H4 H 1 7.667 0.002 . 1 . . . . 8 X H4 . 15860 3 79 . 1 1 8 8 D33 H4' H 1 4.433 0.001 . 1 . . . . 8 X H4' . 15860 3 80 . 1 1 8 8 D33 H5 H 1 7.751 0.002 . 1 . . . . 8 X H5 . 15860 3 81 . 1 1 8 8 D33 H5'1 H 1 4.107 0.002 . 1 . . . . 8 X H5' . 15860 3 82 . 1 1 8 8 D33 H5'2 H 1 4.128 0.003 . 1 . . . . 8 X H5'' . 15860 3 83 . 1 1 9 9 D33 H1' H 1 5.776 0.002 . 1 . . . . 9 X H1' . 15860 3 84 . 1 1 9 9 D33 H2 H 1 8.701 0.001 . 1 . . . . 9 X H2 . 15860 3 85 . 1 1 9 9 D33 H2'1 H 1 2.183 0.002 . 1 . . . . 9 X H2' . 15860 3 86 . 1 1 9 9 D33 H2'2 H 1 2.376 0.002 . 1 . . . . 9 X H2'' . 15860 3 87 . 1 1 9 9 D33 H3' H 1 4.629 0.001 . 1 . . . . 9 X H3' . 15860 3 88 . 1 1 9 9 D33 H4 H 1 7.404 0.002 . 1 . . . . 9 X H4 . 15860 3 89 . 1 1 9 9 D33 H4' H 1 3.651 0.002 . 1 . . . . 9 X H4' . 15860 3 90 . 1 1 9 9 D33 H5 H 1 7.453 0.002 . 1 . . . . 9 X H5 . 15860 3 91 . 1 1 9 9 D33 H5'1 H 1 3.878 0.002 . 1 . . . . 9 X H5' . 15860 3 92 . 1 1 9 9 D33 H5'2 H 1 3.755 0.002 . 1 . . . . 9 X H5'' . 15860 3 93 . 1 1 10 10 D33 H1' H 1 5.774 0.002 . 1 . . . . 10 X H1' . 15860 3 94 . 1 1 10 10 D33 H2 H 1 8.579 0.002 . 1 . . . . 10 X H2 . 15860 3 95 . 1 1 10 10 D33 H2'1 H 1 2.134 0.002 . 1 . . . . 10 X H2' . 15860 3 96 . 1 1 10 10 D33 H2'2 H 1 2.406 0.002 . 1 . . . . 10 X H2'' . 15860 3 97 . 1 1 10 10 D33 H3' H 1 4.546 0.002 . 1 . . . . 10 X H3' . 15860 3 98 . 1 1 10 10 D33 H4 H 1 7.305 0.002 . 1 . . . . 10 X H4 . 15860 3 99 . 1 1 10 10 D33 H4' H 1 3.560 0.001 . 1 . . . . 10 X H4' . 15860 3 100 . 1 1 10 10 D33 H5 H 1 7.350 0.001 . 1 . . . . 10 X H5 . 15860 3 101 . 1 1 10 10 D33 H5'1 H 1 2.837 0.002 . 1 . . . . 10 X H5' . 15860 3 102 . 1 1 10 10 D33 H5'2 H 1 3.353 0.002 . 1 . . . . 10 X H5'' . 15860 3 103 . 1 1 11 11 DA H1' H 1 5.869 0.003 . 1 . . . . 11 A H1' . 15860 3 104 . 1 1 11 11 DA H2 H 1 7.448 0.002 . 1 . . . . 11 A H2 . 15860 3 105 . 1 1 11 11 DA H2' H 1 2.793 0.002 . 1 . . . . 11 A H2' . 15860 3 106 . 1 1 11 11 DA H2'' H 1 2.932 0.003 . 1 . . . . 11 A H2'' . 15860 3 107 . 1 1 11 11 DA H3' H 1 4.819 0.002 . 1 . . . . 11 A H3' . 15860 3 108 . 1 1 11 11 DA H4' H 1 4.291 0.003 . 1 . . . . 11 A H4' . 15860 3 109 . 1 1 11 11 DA H5' H 1 3.963 0.002 . 1 . . . . 11 A H5' . 15860 3 110 . 1 1 11 11 DA H5'' H 1 3.828 0.002 . 1 . . . . 11 A H5'' . 15860 3 111 . 1 1 11 11 DA H8 H 1 8.176 0.002 . 1 . . . . 11 A H8 . 15860 3 112 . 1 1 12 12 DA H1' H 1 5.869 0.003 . 1 . . . . 12 A H1' . 15860 3 113 . 1 1 12 12 DA H2 H 1 7.120 0.002 . 1 . . . . 12 A H2 . 15860 3 114 . 1 1 12 12 DA H2' H 1 2.645 0.003 . 1 . . . . 12 A H2' . 15860 3 115 . 1 1 12 12 DA H2'' H 1 2.819 0.002 . 1 . . . . 12 A H2'' . 15860 3 116 . 1 1 12 12 DA H3' H 1 4.982 0.001 . 1 . . . . 12 A H3' . 15860 3 117 . 1 1 12 12 DA H4' H 1 4.375 0.002 . 1 . . . . 12 A H4' . 15860 3 118 . 1 1 12 12 DA H5' H 1 4.140 0.000 . 1 . . . . 12 A H5' . 15860 3 119 . 1 1 12 12 DA H5'' H 1 4.134 0.002 . 1 . . . . 12 A H5'' . 15860 3 120 . 1 1 12 12 DA H8 H 1 8.091 0.002 . 1 . . . . 12 A H8 . 15860 3 121 . 1 1 13 13 DA H1' H 1 6.116 0.002 . 1 . . . . 13 A H1' . 15860 3 122 . 1 1 13 13 DA H2 H 1 7.603 0.002 . 1 . . . . 13 A H2 . 15860 3 123 . 1 1 13 13 DA H2' H 1 2.505 0.002 . 1 . . . . 13 A H2' . 15860 3 124 . 1 1 13 13 DA H2'' H 1 2.843 0.002 . 1 . . . . 13 A H2'' . 15860 3 125 . 1 1 13 13 DA H3' H 1 4.924 0.002 . 1 . . . . 13 A H3' . 15860 3 126 . 1 1 13 13 DA H4' H 1 4.250 0.002 . 1 . . . . 13 A H4' . 15860 3 127 . 1 1 13 13 DA H5' H 1 4.058 0.002 . 1 . . . . 13 A H5' . 15860 3 128 . 1 1 13 13 DA H5'' H 1 4.130 0.002 . 1 . . . . 13 A H5'' . 15860 3 129 . 1 1 13 13 DA H8 H 1 8.058 0.003 . 1 . . . . 13 A H8 . 15860 3 130 . 1 1 14 14 DT H1' H 1 5.826 0.002 . 1 . . . . 14 T H1' . 15860 3 131 . 1 1 14 14 DT H2' H 1 1.861 0.003 . 1 . . . . 14 T H2' . 15860 3 132 . 1 1 14 14 DT H2'' H 1 2.414 0.002 . 1 . . . . 14 T H2'' . 15860 3 133 . 1 1 14 14 DT H3' H 1 4.764 0.001 . 1 . . . . 14 T H3' . 15860 3 134 . 1 1 14 14 DT H4' H 1 4.135 0.002 . 1 . . . . 14 T H4' . 15860 3 135 . 1 1 14 14 DT H5' H 1 4.105 0.002 . 1 . . . . 14 T H5' . 15860 3 136 . 1 1 14 14 DT H5'' H 1 4.270 0.002 . 1 . . . . 14 T H5'' . 15860 3 137 . 1 1 14 14 DT H6 H 1 7.052 0.003 . 1 . . . . 14 T H6 . 15860 3 138 . 1 1 14 14 DT H71 H 1 1.206 0.002 . 1 . . . . 14 T H7 . 15860 3 139 . 1 1 14 14 DT H72 H 1 1.206 0.002 . 1 . . . . 14 T H7 . 15860 3 140 . 1 1 14 14 DT H73 H 1 1.206 0.002 . 1 . . . . 14 T H7 . 15860 3 141 . 1 1 15 15 DT H1' H 1 5.645 0.002 . 1 . . . . 15 T H1' . 15860 3 142 . 1 1 15 15 DT H2' H 1 1.797 0.002 . 1 . . . . 15 T H2' . 15860 3 143 . 1 1 15 15 DT H2'' H 1 2.201 0.003 . 1 . . . . 15 T H2'' . 15860 3 144 . 1 1 15 15 DT H3' H 1 4.766 0.001 . 1 . . . . 15 T H3' . 15860 3 145 . 1 1 15 15 DT H4' H 1 4.024 0.002 . 1 . . . . 15 T H4' . 15860 3 146 . 1 1 15 15 DT H5' H 1 3.989 0.003 . 1 . . . . 15 T H5' . 15860 3 147 . 1 1 15 15 DT H5'' H 1 4.043 0.002 . 1 . . . . 15 T H5'' . 15860 3 148 . 1 1 15 15 DT H6 H 1 7.179 0.002 . 1 . . . . 15 T H6 . 15860 3 149 . 1 1 15 15 DT H71 H 1 1.542 0.002 . 1 . . . . 15 T H7 . 15860 3 150 . 1 1 15 15 DT H72 H 1 1.542 0.002 . 1 . . . . 15 T H7 . 15860 3 151 . 1 1 15 15 DT H73 H 1 1.542 0.002 . 1 . . . . 15 T H7 . 15860 3 152 . 1 1 16 16 DA H1' H 1 5.892 0.003 . 1 . . . . 16 A H1' . 15860 3 153 . 1 1 16 16 DA H2 H 1 7.368 0.001 . 1 . . . . 16 A H2 . 15860 3 154 . 1 1 16 16 DA H2' H 1 2.576 0.002 . 1 . . . . 16 A H2' . 15860 3 155 . 1 1 16 16 DA H2'' H 1 2.647 0.002 . 1 . . . . 16 A H2'' . 15860 3 156 . 1 1 16 16 DA H3' H 1 4.916 0.002 . 1 . . . . 16 A H3' . 15860 3 157 . 1 1 16 16 DA H4' H 1 4.244 0.001 . 1 . . . . 16 A H4' . 15860 3 158 . 1 1 16 16 DA H5' H 1 4.017 0.002 . 1 . . . . 16 A H5' . 15860 3 159 . 1 1 16 16 DA H5'' H 1 3.956 0.002 . 1 . . . . 16 A H5'' . 15860 3 160 . 1 1 16 16 DA H8 H 1 8.038 0.002 . 1 . . . . 16 A H8 . 15860 3 161 . 1 1 17 17 DA H1' H 1 6.140 0.002 . 1 . . . . 17 A H1' . 15860 3 162 . 1 1 17 17 DA H2 H 1 7.723 0.002 . 1 . . . . 17 A H2 . 15860 3 163 . 1 1 17 17 DA H2' H 1 2.523 0.002 . 1 . . . . 17 A H2' . 15860 3 164 . 1 1 17 17 DA H2'' H 1 2.307 0.002 . 1 . . . . 17 A H2'' . 15860 3 165 . 1 1 17 17 DA H3' H 1 4.611 0.001 . 1 . . . . 17 A H3' . 15860 3 166 . 1 1 17 17 DA H4' H 1 4.128 0.002 . 1 . . . . 17 A H4' . 15860 3 167 . 1 1 17 17 DA H5' H 1 4.170 0.002 . 1 . . . . 17 A H5' . 15860 3 168 . 1 1 17 17 DA H5'' H 1 4.066 0.002 . 1 . . . . 17 A H5'' . 15860 3 169 . 1 1 17 17 DA H8 H 1 8.057 0.002 . 1 . . . . 17 A H8 . 15860 3 stop_ save_