data_4415 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4415 _Entry.Title ; Solution-state structure of a DNA dodecamer duplex containing a cis-syn thymine cyclobutane dimer. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1999-09-20 _Entry.Accession_date 1999-09-21 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _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 K. McAteer . . . 4415 2 Y. Jing . . . 4415 3 J. Kao . . . 4415 4 J. Taylor . -S. . 4415 5 M. Kennedy . A. . 4415 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 4415 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 193 4415 '31P chemical shifts' 22 4415 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 3 . . 2013-08-16 1999-09-20 update BMRB 'update non-standard residue' 4415 2 . . 2010-07-15 1999-09-20 update BMRB 'update DNA residue label to two-letter code' 4415 1 . . 1999-12-06 1999-09-20 original author 'original release' 4415 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4415 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 98428625 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; McAteer, K., Jing, Y., Kao, J., Taylor, J. -., and Kennedy, M. A., "Solution-state Structure of a DNA Dodecamer Duplex Containing a Cis-Syn Thymine Cyclobutane Dimer, the Major UV photoproduct of DNA," Journal of Molecular Biology 282, 1013-1032 (1998). ; _Citation.Title ; Solution-state Structure of a DNA Dodecamer Duplex Containing a Cis-Syn Thmine Cyclobutane Dimer, the Major UV photoproduct of DNA ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of Molecular Biology' _Citation.Journal_volume 282 _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 1013 _Citation.Page_last 1032 _Citation.Year 1998 _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 K. McAteer . . . 4415 1 2 Y. Jing . . . 4415 1 3 J. Kao . . . 4415 1 4 J. Taylor . -S. . 4415 1 5 M. Kennedy . A. . 4415 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'BII backbone' 4415 1 'DNA structure' 4415 1 NMR 4415 1 UV-photoproducts 4415 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_DNA _Assembly.Sf_category assembly _Assembly.Sf_framecode DNA _Assembly.Entry_ID 4415 _Assembly.ID 1 _Assembly.Name 'DNA dodecamer duplex' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID dodecamer 4415 1 stop_ 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 strand+ 1 $strand+ . . yes native . . . . . 4415 1 2 strand- 2 $strand- . . yes native . . . . . 4415 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1ttd . . . . . . 4415 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID DNA abbreviation 4415 1 'DNA dodecamer duplex' system 4415 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_strand+ _Entity.Sf_category entity _Entity.Sf_framecode strand+ _Entity.Entry_ID 4415 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DNA _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code GCACGAATXAAG _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID DNA abbreviation 4415 1 DNA common 4415 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . DG . 4415 1 2 . DC . 4415 1 3 . DA . 4415 1 4 . DC . 4415 1 5 . DG . 4415 1 6 . DA . 4415 1 7 . DA . 4415 1 8 . DT . 4415 1 9 . TTD . 4415 1 10 . DA . 4415 1 11 . DA . 4415 1 12 . DG . 4415 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 . DG 1 1 4415 1 . DC 2 2 4415 1 . DA 3 3 4415 1 . DC 4 4 4415 1 . DG 5 5 4415 1 . DA 6 6 4415 1 . DA 7 7 4415 1 . DT 8 8 4415 1 . TTD 9 9 4415 1 . DA 10 10 4415 1 . DA 11 11 4415 1 . DG 12 12 4415 1 stop_ save_ save_strand- _Entity.Sf_category entity _Entity.Sf_framecode strand- _Entity.Entry_ID 4415 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name DNA _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code CTTAATTCGTGC _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID DNA abbreviation 4415 2 DNA common 4415 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 13 DC . 4415 2 2 14 DT . 4415 2 3 15 DT . 4415 2 4 16 DA . 4415 2 5 17 DA . 4415 2 6 18 DT . 4415 2 7 19 DT . 4415 2 8 20 DC . 4415 2 9 21 DG . 4415 2 10 22 DT . 4415 2 11 23 DG . 4415 2 12 24 DC . 4415 2 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 . DC 1 1 4415 2 . DT 2 2 4415 2 . DT 3 3 4415 2 . DA 4 4 4415 2 . DA 5 5 4415 2 . DT 6 6 4415 2 . DT 7 7 4415 2 . DC 8 8 4415 2 . DG 9 9 4415 2 . DT 10 10 4415 2 . DG 11 11 4415 2 . DC 12 12 4415 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 4415 _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 $strand+ . . . . . . . . Eukaryota . . . . . . . . . . . . . . . . . . . . . . . . 4415 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 4415 _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 $strand+ . 'chemically synthesized' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4415 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_TTD _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TTD _Chem_comp.Entry_ID 4415 _Chem_comp.ID TTD _Chem_comp.Provenance PDB _Chem_comp.Name 'CIS-SYN CYCLOBUTANE THYMINE DIMER' _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code TTD _Chem_comp.PDB_code TTD _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code T _Chem_comp.Three_letter_code TTD _Chem_comp.Number_atoms_all 69 _Chem_comp.Number_atoms_nh 41 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C20H28N4O15P2/c1-19-13-14-20(19,2)16(27)22-18(29)24(14)12-4-8(10(38-12)6-35-40(30,31)32)39-41(33,34)36-5-9-7(25)3-11(37-9)23(13)17(28)21-15(19)26/h7-14,25H,3-6H2,1-2H3,(H,33,34)(H,21,26,28)(H,22,27,29)(H2,30,31,32)/t7-,8-,9+,10+,11+,12+,13+,14-,19-,20+/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 DT _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 '[(3S,4S,9S,10R,12R,15AR,18BS,18CS)-3,7-DIHYDROXY-15A,15B-DIMETHYL-7-OXIDO-13,15,16,18-TETRAOXOHEXADECAHYDRO-1H-1,4-EPOXY-9,12-METHANO-6,8,11-TRIOXA-12A,14,17,18A-TETRAAZA-7-PHOSPHACYCLOHEXADECA[1,2,3,4-DEF]BIPHENYLEN-10-YL]METHYL DIHYDROGEN PHOSPHATE' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C20 H28 N4 O15 P2' _Chem_comp.Formula_weight 626.402 _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 . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1SKS _Chem_comp.Processing_site PDBJ _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 CC12C3C4C1(C(=O)NC(=O)N4C5CC(C(O5)COP(=O)(O)O)OP(=O)(OCC6C(CC(N3C(=O)NC2=O)O6)O)O)C SMILES 'OpenEye OEToolkits' 1.5.0 4415 TTD C[C@@]12[C@H]3[C@H]4[C@@]1(C(=O)NC(=O)N4[C@H]5C[C@@H]([C@H](O5)COP(=O)(O)O)O[P@@](=O)(OC[C@@H]6[C@H](C[C@H](N3C(=O)NC2=O)O6)O)O)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4415 TTD C[C]12[CH]3[CH]4N([CH]5C[CH](O[P](O)(=O)OC[CH]6O[CH](C[CH]6O)N3C(=O)NC1=O)[CH](CO[P](O)(O)=O)O5)C(=O)NC(=O)[C]24C SMILES CACTVS 3.341 4415 TTD C[C@]12[C@H]3[C@@H]4N([C@H]5C[C@H](O[P@](O)(=O)OC[C@H]6O[C@H](C[C@@H]6O)N3C(=O)NC1=O)[C@@H](CO[P](O)(O)=O)O5)C(=O)NC(=O)[C@]24C SMILES_CANONICAL CACTVS 3.341 4415 TTD InChI=1S/C20H28N4O15P2/c1-19-13-14-20(19,2)16(27)22-18(29)24(14)12-4-8(10(38-12)6-35-40(30,31)32)39-41(33,34)36-5-9-7(25)3-11(37-9)23(13)17(28)21-15(19)26/h7-14,25H,3-6H2,1-2H3,(H,33,34)(H,21,26,28)(H,22,27,29)(H2,30,31,32)/t7-,8-,9+,10+,11+,12+,13+,14-,19-,20+/m0/s1 InChI InChI 1.03 4415 TTD LWAHHJJPLXBMFO-MQBJNLFFSA-N InChIKey InChI 1.03 4415 TTD O=C1NC(=O)C5(C4N1C2OC(C(O)C2)COP(=O)(O)OC6C(OC(N3C(=O)NC(=O)C5(C34)C)C6)COP(=O)(O)O)C SMILES ACDLabs 10.04 4415 TTD 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 '[(1R,3R,4S,6S,9R,10S,12R,15aS,15bR,18bR,18cS)-6,10-dihydroxy-15a,15b-dimethyl-6-oxido-13,15,16,18-tetraoxohexadecahydro-8H-9,12-epoxy-1,4-methano-2,5,7-trioxa-12a,14,17,18a-tetraaza-6-phosphacyclohexadeca[1,2,3,4-def]biphenylen-3-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' ACDLabs 10.04 4415 TTD 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 . . . . 44.974 . 34.117 . 22.754 . 3.395 -5.992 1.952 1 . 4415 TTD OP1 OP1 OP1 O1P . O . . N 0 . . . 1 no no . . . . 44.423 . 33.598 . 24.035 . 4.834 -6.355 2.179 2 . 4415 TTD OP2 OP2 OP2 O2P . O . . N 0 . . . 1 no no . . . . 46.404 . 33.880 . 22.420 . 2.701 -6.689 0.668 3 . 4415 TTD OP3 OP3 OP3 O3P . O . . N 0 . . . 1 no yes . . . . . . . . . . 2.396 -6.370 3.166 4 . 4415 TTD O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . 44.083 . 33.560 . 21.554 . 3.115 -4.413 1.730 5 . 4415 TTD C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . 43.721 . 32.176 . 21.480 . 1.782 -3.987 1.509 6 . 4415 TTD C4R C4R C4R C4R . C . . R 0 . . . 1 no no . . . . 42.875 . 31.901 . 20.214 . 1.777 -2.481 1.332 7 . 4415 TTD O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . 41.463 . 32.019 . 20.410 . 2.556 -2.111 0.176 8 . 4415 TTD C3R C3R C3R C3R . C . . S 0 . . . 1 no no . . . . 43.340 . 32.850 . 19.086 . 0.401 -1.890 1.074 9 . 4415 TTD O3R O3R O3R O3R . O . . N 0 . . . 1 no no . . . . 44.013 . 31.900 . 18.151 . -0.367 -1.741 2.249 10 . 4415 TTD C2' C2' C2' C2* . C . . N 0 . . . 1 no no . . . . 41.939 . 33.463 . 18.719 . 0.798 -0.553 0.489 11 . 4415 TTD C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . 40.983 . 32.313 . 19.088 . 1.946 -0.942 -0.423 12 . 4415 TTD N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 39.492 . 32.476 . 19.390 . 1.549 -1.214 -1.824 13 . 4415 TTD C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 38.939 . 31.199 . 19.708 . 1.866 -0.236 -2.782 14 . 4415 TTD O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 39.604 . 30.166 . 19.707 . 2.082 0.948 -2.511 15 . 4415 TTD N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 37.649 . 31.143 . 20.023 . 2.025 -0.707 -4.091 16 . 4415 TTD C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 36.762 . 32.177 . 20.092 . 2.113 -2.028 -4.537 17 . 4415 TTD O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 35.610 . 31.912 . 20.413 . 2.529 -2.299 -5.668 18 . 4415 TTD C5 C5 C5 C5 . C . . R 0 . . . 1 no no . . . . 37.282 . 33.546 . 19.775 . 1.668 -3.089 -3.502 19 . 4415 TTD C5A C5A C5A C5A . C . . N 0 . . . 1 no no . . . . 37.112 . 34.198 . 21.243 . 2.833 -3.997 -3.153 20 . 4415 TTD C6 C6 C6 C6 . C . . R 0 . . . 1 no no . . . . 38.653 . 33.664 . 19.399 . 1.048 -2.561 -2.201 21 . 4415 TTD PB PB PB PB . P . . S 0 . . . 1 no no . . . . 44.894 . 32.047 . 16.774 . -1.850 -2.393 2.325 22 . 4415 TTD O5P O5P O5P O5P . O . . N 0 . . . 1 no no . . . . 45.040 . 33.260 . 15.971 . -2.634 -1.999 3.544 23 . 4415 TTD O4P O4P O4P O4P . O . . N 0 . . . 1 no no . . . . 45.126 . 30.599 . 16.363 . -1.573 -3.983 2.202 24 . 4415 TTD O5R O5R O5R O5R . O . . N 0 . . . 1 no no . . . . 43.554 . 31.920 . 15.856 . -2.545 -2.031 0.908 25 . 4415 TTD C5R C5R C5R C5R . C . . N 0 . . . 1 no no . . . . 42.675 . 33.043 . 15.611 . -2.889 -0.679 0.642 26 . 4415 TTD O4R O4R O4R O4R . O . . N 0 . . . 1 no no . . . . 40.473 . 32.845 . 16.394 . -1.663 -0.657 -1.483 27 . 4415 TTD C2R C2R C2R C2R . C . . N 0 . . . 1 no no . . . . 39.646 . 34.260 . 14.801 . -3.400 -1.041 -3.061 28 . 4415 TTD C1R C1R C1R C1R . C . . R 0 . . . 1 no no . . . . 39.305 . 33.194 . 15.800 . -1.904 -0.717 -2.898 29 . 4415 TTD N1T N1T N1T N1T . N . . N 0 . . . 1 no no . . . . 38.182 . 33.620 . 16.723 . -1.043 -1.680 -3.599 30 . 4415 TTD C2T C2T C2T C2T . C . . N 0 . . . 1 no no . . . . 36.952 . 33.215 . 16.205 . -1.164 -1.661 -5.007 31 . 4415 TTD O2T O2T O2T O2T . O . . N 0 . . . 1 no no . . . . 36.816 . 32.602 . 15.165 . -1.664 -0.721 -5.636 32 . 4415 TTD N3T N3T N3T N3T . N . . N 0 . . . 1 no no . . . . 35.847 . 33.524 . 16.901 . -0.761 -2.811 -5.687 33 . 4415 TTD C4T C4T C4T C4T . C . . N 0 . . . 1 no no . . . . 35.800 . 34.214 . 18.093 . -0.153 -3.956 -5.191 34 . 4415 TTD O4T O4T O4T O4T . O . . N 0 . . . 1 no no . . . . 34.661 . 34.368 . 18.522 . 0.006 -4.965 -5.883 35 . 4415 TTD C5T C5T C5T C5T . C . . S 0 . . . 1 no no . . . . 37.128 . 34.660 . 18.665 . 0.314 -3.831 -3.741 36 . 4415 TTD C5M C5M C5M C5M . C . . N 0 . . . 1 no no . . . . 36.886 . 36.124 . 19.248 . 0.269 -5.202 -3.079 37 . 4415 TTD C6T C6T C6T C6T . C . . S 0 . . . 1 no no . . . . 38.226 . 34.362 . 18.002 . -0.367 -2.772 -2.831 38 . 4415 TTD C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . 41.270 . 32.603 . 15.259 . -2.936 -0.421 -0.857 39 . 4415 TTD C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . 40.770 . 33.511 . 14.140 . -3.871 -1.311 -1.646 40 . 4415 TTD O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . 40.328 . 32.738 . 13.021 . -5.222 -0.953 -1.453 41 . 4415 TTD HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 46.755 . 34.211 . 21.602 . 2.798 -7.657 0.543 42 . 4415 TTD HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . 0.351 . 0.331 . -0.817 . 2.441 -7.269 3.556 43 . 4415 TTD H5' H5' H5' 1H5* . H . . N 0 . . . 1 no no . . . . 44.614 . 31.511 . 21.533 . 1.395 -4.472 0.612 44 . 4415 TTD H5'' H5'' H5'' 2H5* . H . . N 0 . . . 0 no no . . . . 43.203 . 31.833 . 22.406 . 1.170 -4.266 2.368 45 . 4415 TTD H4R H4R H4R H4R . H . . N 0 . . . 1 no no . . . . 43.045 . 30.834 . 19.938 . 2.242 -2.028 2.215 46 . 4415 TTD H3R H3R H3R H3R . H . . N 0 . . . 1 no no . . . . 44.062 . 33.689 . 19.212 . -0.139 -2.484 0.330 47 . 4415 TTD H2' H2' H2' 1H2* . H . . N 0 . . . 1 no no . . . . 41.709 . 34.441 . 19.201 . 0.000 0.000 -0.000 48 . 4415 TTD H2'' H2'' H2'' 2H2* . H . . N 0 . . . 0 no no . . . . 41.846 . 33.838 . 17.673 . 1.161 0.098 1.296 49 . 4415 TTD H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . 41.003 . 31.650 . 18.191 . 2.703 -0.151 -0.423 50 . 4415 TTD HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 no no . . . . 37.302 . 30.207 . 20.234 . 2.264 0.001 -4.781 51 . 4415 TTD H5A1 H5A1 H5A1 1H5A . H . . N 0 . . . 0 no no . . . . 37.499 . 35.216 . 21.007 . 3.454 -4.177 -4.036 52 . 4415 TTD H5A2 H5A2 H5A2 2H5A . H . . N 0 . . . 0 no no . . . . 36.096 . 34.142 . 21.700 . 3.459 -3.547 -2.377 53 . 4415 TTD H5A3 H5A3 H5A3 3H5A . H . . N 0 . . . 0 no no . . . . 37.601 . 33.660 . 22.088 . 2.469 -4.962 -2.786 54 . 4415 TTD H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 39.373 . 34.184 . 20.072 . 1.221 -3.289 -1.398 55 . 4415 TTD H4P H4P H4P H4P . H . . N 0 . . . 1 no no . . . . 45.635 . 30.684 . 15.566 . -2.334 -4.600 2.253 56 . 4415 TTD H5R1 H5R1 H5R1 1H5R . H . . N 0 . . . 0 no no . . . . 42.672 . 33.749 . 16.474 . -2.149 -0.021 1.108 57 . 4415 TTD H5R2 H5R2 H5R2 2H5R . H . . N 0 . . . 0 no no . . . . 43.093 . 33.719 . 14.829 . -3.863 -0.478 1.099 58 . 4415 TTD H2R1 H2R1 H2R1 1H2R . H . . N 0 . . . 0 no no . . . . 38.823 . 34.631 . 14.146 . -3.605 -1.891 -3.719 59 . 4415 TTD H2R2 H2R2 H2R2 2H2R . H . . N 0 . . . 0 no no . . . . 39.870 . 35.278 . 15.194 . -3.926 -0.180 -3.492 60 . 4415 TTD H1R H1R H1R H1R . H . . N 0 . . . 1 no no . . . . 38.873 . 32.281 . 15.326 . -1.695 0.277 -3.313 61 . 4415 TTD HT HT HT HT . H . . N 0 . . . 1 no no . . . . 34.969 . 33.207 . 16.489 . -0.969 -2.822 -6.682 62 . 4415 TTD H71 H71 H71 1H5M . H . . N 0 . . . 1 no no . . . . 36.777 . 36.910 . 18.464 . 0.847 -5.930 -3.657 63 . 4415 TTD H72 H72 H72 2H5M . H . . N 0 . . . 1 no no . . . . 36.008 . 36.132 . 19.935 . 0.684 -5.158 -2.068 64 . 4415 TTD H73 H73 H73 3H5M . H . . N 0 . . . 1 no no . . . . 37.691 . 36.397 . 19.968 . -0.764 -5.557 -3.013 65 . 4415 TTD H6T H6T H6T H6T . H . . N 0 . . . 1 no no . . . . 38.860 . 35.109 . 17.471 . -1.078 -3.228 -2.130 66 . 4415 TTD H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . 41.235 . 31.532 . 14.950 . -3.196 0.637 -1.002 67 . 4415 TTD H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 41.548 . 34.192 . 13.722 . -3.736 -2.371 -1.403 68 . 4415 TTD HO3' HO3' HO3' H3T . H . . N 0 . . . 0 no yes . . . . 41.038 . 32.264 . 12.603 . -5.700 -1.244 -2.244 69 . 4415 TTD 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 . 4415 TTD 2 . SING P OP2 no N 2 . 4415 TTD 3 . SING P OP3 no N 3 . 4415 TTD 4 . SING P O5' no N 4 . 4415 TTD 5 . SING OP2 HOP2 no N 5 . 4415 TTD 6 . SING OP3 HOP3 no N 6 . 4415 TTD 7 . SING O5' C5' no N 7 . 4415 TTD 8 . SING C5' C4R no N 8 . 4415 TTD 9 . SING C5' H5' no N 9 . 4415 TTD 10 . SING C5' H5'' no N 10 . 4415 TTD 11 . SING C4R O4' no N 11 . 4415 TTD 12 . SING C4R C3R no N 12 . 4415 TTD 13 . SING C4R H4R no N 13 . 4415 TTD 14 . SING O4' C1' no N 14 . 4415 TTD 15 . SING C3R O3R no N 15 . 4415 TTD 16 . SING C3R C2' no N 16 . 4415 TTD 17 . SING C3R H3R no N 17 . 4415 TTD 18 . SING O3R PB no N 18 . 4415 TTD 19 . SING C2' C1' no N 19 . 4415 TTD 20 . SING C2' H2' no N 20 . 4415 TTD 21 . SING C2' H2'' no N 21 . 4415 TTD 22 . SING C1' N1 no N 22 . 4415 TTD 23 . SING C1' H1' no N 23 . 4415 TTD 24 . SING N1 C2 no N 24 . 4415 TTD 25 . SING N1 C6 no N 25 . 4415 TTD 26 . DOUB C2 O2 no N 26 . 4415 TTD 27 . SING C2 N3 no N 27 . 4415 TTD 28 . SING N3 C4 no N 28 . 4415 TTD 29 . SING N3 HN3 no N 29 . 4415 TTD 30 . DOUB C4 O4 no N 30 . 4415 TTD 31 . SING C4 C5 no N 31 . 4415 TTD 32 . SING C5 C5A no N 32 . 4415 TTD 33 . SING C5 C6 no N 33 . 4415 TTD 34 . SING C5 C5T no N 34 . 4415 TTD 35 . SING C5A H5A1 no N 35 . 4415 TTD 36 . SING C5A H5A2 no N 36 . 4415 TTD 37 . SING C5A H5A3 no N 37 . 4415 TTD 38 . SING C6 C6T no N 38 . 4415 TTD 39 . SING C6 H6 no N 39 . 4415 TTD 40 . DOUB PB O5P no N 40 . 4415 TTD 41 . SING PB O4P no N 41 . 4415 TTD 42 . SING PB O5R no N 42 . 4415 TTD 43 . SING O4P H4P no N 43 . 4415 TTD 44 . SING O5R C5R no N 44 . 4415 TTD 45 . SING C5R C4' no N 45 . 4415 TTD 46 . SING C5R H5R1 no N 46 . 4415 TTD 47 . SING C5R H5R2 no N 47 . 4415 TTD 48 . SING O4R C1R no N 48 . 4415 TTD 49 . SING O4R C4' no N 49 . 4415 TTD 50 . SING C2R C1R no N 50 . 4415 TTD 51 . SING C2R C3' no N 51 . 4415 TTD 52 . SING C2R H2R1 no N 52 . 4415 TTD 53 . SING C2R H2R2 no N 53 . 4415 TTD 54 . SING C1R N1T no N 54 . 4415 TTD 55 . SING C1R H1R no N 55 . 4415 TTD 56 . SING N1T C2T no N 56 . 4415 TTD 57 . SING N1T C6T no N 57 . 4415 TTD 58 . DOUB C2T O2T no N 58 . 4415 TTD 59 . SING C2T N3T no N 59 . 4415 TTD 60 . SING N3T C4T no N 60 . 4415 TTD 61 . SING N3T HT no N 61 . 4415 TTD 62 . DOUB C4T O4T no N 62 . 4415 TTD 63 . SING C4T C5T no N 63 . 4415 TTD 64 . SING C5T C5M no N 64 . 4415 TTD 65 . SING C5T C6T no N 65 . 4415 TTD 66 . SING C5M H71 no N 66 . 4415 TTD 67 . SING C5M H72 no N 67 . 4415 TTD 68 . SING C5M H73 no N 68 . 4415 TTD 69 . SING C6T H6T no N 69 . 4415 TTD 70 . SING C4' C3' no N 70 . 4415 TTD 71 . SING C4' H4' no N 71 . 4415 TTD 72 . SING C3' O3' no N 72 . 4415 TTD 73 . SING C3' H1 no N 73 . 4415 TTD 74 . SING O3' HO3' no N 74 . 4415 TTD stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4415 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 . . . 1 $strand+ . . 0.7 . . mM . . . . 4415 1 2 DNA . . . 2 $strand- . . 0.7 . . mM . . . . 4415 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 4415 _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 pH* 6.6 0.1 n/a 4415 1 temperature 278 1 K 4415 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer1 _NMR_spectrometer.Entry_ID 4415 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity+ _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer2 _NMR_spectrometer.Entry_ID 4415 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity+ _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4415 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer1 Varian Unity+ . 750 . . . 4415 1 2 NMR_spectrometer2 Varian Unity+ . 500 . . . 4415 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 4415 _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 NOESY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4415 1 2 DQF-COSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4415 1 3 HELCO . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4415 1 4 hetero-TOCSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4415 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 4415 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name NOESY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4415 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name DQF-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 4415 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HELCO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 4415 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name hetero-TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_ref _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_ref _Chem_shift_reference.Entry_ID 4415 _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 0.0 internal direct 1.0 . . . . . . . . . 4415 1 P 31 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.404808636 . . . . . . . . . 4415 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_chem_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4415 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_ref _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 $sample_1 . 4415 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 DG H8 H 1 7.95 . . 1 . . . . . . . . 4415 1 2 . 1 1 1 1 DG H1' H 1 5.96 . . 1 . . . . . . . . 4415 1 3 . 1 1 1 1 DG H2' H 1 2.83 . . 1 . . . . . . . . 4415 1 4 . 1 1 1 1 DG H2'' H 1 2.76 . . 1 . . . . . . . . 4415 1 5 . 1 1 1 1 DG H3' H 1 4.90 . . 5 . . . . . . . . 4415 1 6 . 1 1 1 1 DG H4' H 1 4.42 . . 1 . . . . . . . . 4415 1 7 . 1 1 1 1 DG P P 31 -4.17 . . 5 . . . . . . . . 4415 1 8 . 1 1 2 2 DC H41 H 1 6.56 . . 1 . . . . . . . . 4415 1 9 . 1 1 2 2 DC H42 H 1 8.47 . . 1 . . . . . . . . 4415 1 10 . 1 1 2 2 DC H5 H 1 5.49 . . 1 . . . . . . . . 4415 1 11 . 1 1 2 2 DC H6 H 1 7.51 . . 1 . . . . . . . . 4415 1 12 . 1 1 2 2 DC H1' H 1 5.64 . . 1 . . . . . . . . 4415 1 13 . 1 1 2 2 DC H2' H 1 2.49 . . 1 . . . . . . . . 4415 1 14 . 1 1 2 2 DC H2'' H 1 2.20 . . 1 . . . . . . . . 4415 1 15 . 1 1 2 2 DC H3' H 1 4.91 . . 1 . . . . . . . . 4415 1 16 . 1 1 2 2 DC H4' H 1 4.23 . . 5 . . . . . . . . 4415 1 17 . 1 1 2 2 DC P P 31 -3.88 . . 1 . . . . . . . . 4415 1 18 . 1 1 3 3 DA H2 H 1 7.81 . . 5 . . . . . . . . 4415 1 19 . 1 1 3 3 DA H8 H 1 8.34 . . 1 . . . . . . . . 4415 1 20 . 1 1 3 3 DA H1' H 1 6.26 . . 1 . . . . . . . . 4415 1 21 . 1 1 3 3 DA H2' H 1 2.74 . . 5 . . . . . . . . 4415 1 22 . 1 1 3 3 DA H2'' H 1 2.91 . . 1 . . . . . . . . 4415 1 23 . 1 1 3 3 DA H3' H 1 4.47 . . 1 . . . . . . . . 4415 1 24 . 1 1 3 3 DA H4' H 1 4.32 . . 1 . . . . . . . . 4415 1 25 . 1 1 3 3 DA P P 31 -4.21 . . 5 . . . . . . . . 4415 1 26 . 1 1 4 4 DC H41 H 1 6.56 . . 1 . . . . . . . . 4415 1 27 . 1 1 4 4 DC H42 H 1 8.20 . . 1 . . . . . . . . 4415 1 28 . 1 1 4 4 DC H5 H 1 5.28 . . 1 . . . . . . . . 4415 1 29 . 1 1 4 4 DC H6 H 1 7.23 . . 1 . . . . . . . . 4415 1 30 . 1 1 4 4 DC H1' H 1 5.46 . . 1 . . . . . . . . 4415 1 31 . 1 1 4 4 DC H2' H 1 1.86 . . 1 . . . . . . . . 4415 1 32 . 1 1 4 4 DC H2'' H 1 2.25 . . 1 . . . . . . . . 4415 1 33 . 1 1 4 4 DC H3' H 1 4.83 . . 5 . . . . . . . . 4415 1 34 . 1 1 4 4 DC H4' H 1 4.13 . . 1 . . . . . . . . 4415 1 35 . 1 1 4 4 DC P P 31 -3.92 . . 1 . . . . . . . . 4415 1 36 . 1 1 5 5 DG H1 H 1 12.54 . . 1 . . . . . . . . 4415 1 37 . 1 1 5 5 DG H8 H 1 7.86 . . 1 . . . . . . . . 4415 1 38 . 1 1 5 5 DG H1' H 1 5.53 . . 1 . . . . . . . . 4415 1 39 . 1 1 5 5 DG H2' H 1 2.66 . . 5 . . . . . . . . 4415 1 40 . 1 1 5 5 DG H2'' H 1 2.78 . . 1 . . . . . . . . 4415 1 41 . 1 1 5 5 DG H3' H 1 4.83 . . 5 . . . . . . . . 4415 1 42 . 1 1 5 5 DG H4' H 1 4.13 . . 1 . . . . . . . . 4415 1 43 . 1 1 5 5 DG P P 31 -4.08 . . 1 . . . . . . . . 4415 1 44 . 1 1 6 6 DA H2 H 1 7.26 . . 1 . . . . . . . . 4415 1 45 . 1 1 6 6 DA H8 H 1 8.16 . . 1 . . . . . . . . 4415 1 46 . 1 1 6 6 DA H1' H 1 6.03 . . 5 . . . . . . . . 4415 1 47 . 1 1 6 6 DA H2' H 1 2.75 . . 1 . . . . . . . . 4415 1 48 . 1 1 6 6 DA H2'' H 1 2.96 . . 1 . . . . . . . . 4415 1 49 . 1 1 6 6 DA H3' H 1 5.09 . . 1 . . . . . . . . 4415 1 50 . 1 1 6 6 DA H4' H 1 4.28 . . 5 . . . . . . . . 4415 1 51 . 1 1 6 6 DA P P 31 -4.17 . . 1 . . . . . . . . 4415 1 52 . 1 1 7 7 DA H2 H 1 7.81 . . 1 . . . . . . . . 4415 1 53 . 1 1 7 7 DA H8 H 1 8.15 . . 5 . . . . . . . . 4415 1 54 . 1 1 7 7 DA H1' H 1 6.28 . . 1 . . . . . . . . 4415 1 55 . 1 1 7 7 DA H2' H 1 2.47 . . 1 . . . . . . . . 4415 1 56 . 1 1 7 7 DA H2'' H 1 2.81 . . 1 . . . . . . . . 4415 1 57 . 1 1 7 7 DA H3' H 1 4.51 . . 5 . . . . . . . . 4415 1 58 . 1 1 7 7 DA H4' H 1 4.23 . . 5 . . . . . . . . 4415 1 59 . 1 1 7 7 DA P P 31 -4.43 . . 1 . . . . . . . . 4415 1 60 . 1 1 8 8 DT H3 H 1 11.87 . . 1 . . . . . . . . 4415 1 61 . 1 1 8 8 DT H6 H 1 4.46 . . 1 . . . . . . . . 4415 1 62 . 1 1 8 8 DT H71 H 1 0.33 . . 1 . . . . . . . . 4415 1 63 . 1 1 8 8 DT H72 H 1 0.33 . . 1 . . . . . . . . 4415 1 64 . 1 1 8 8 DT H73 H 1 0.33 . . 1 . . . . . . . . 4415 1 65 . 1 1 8 8 DT H1' H 1 5.59 . . 1 . . . . . . . . 4415 1 66 . 1 1 8 8 DT H2' H 1 1.91 . . 1 . . . . . . . . 4415 1 67 . 1 1 8 8 DT H2'' H 1 2.59 . . 1 . . . . . . . . 4415 1 68 . 1 1 8 8 DT H3' H 1 4.75 . . 1 . . . . . . . . 4415 1 69 . 1 1 8 8 DT H4' H 1 4.23 . . 5 . . . . . . . . 4415 1 70 . 1 1 8 8 DT P P 31 -4.53 . . 1 . . . . . . . . 4415 1 71 . 1 1 9 9 TTD HT H 1 12.93 . . 1 . . . . . . . . 4415 1 72 . 1 1 9 9 TTD H6 H 1 4.11 . . 1 . . . . . . . . 4415 1 73 . 1 1 9 9 TTD H71 H 1 1.44 . . 1 . . . . . . . . 4415 1 74 . 1 1 9 9 TTD H72 H 1 1.44 . . 1 . . . . . . . . 4415 1 75 . 1 1 9 9 TTD H73 H 1 1.44 . . 1 . . . . . . . . 4415 1 76 . 1 1 9 9 TTD H1' H 1 5.30 . . 1 . . . . . . . . 4415 1 77 . 1 1 9 9 TTD H2' H 1 2.02 . . 2 . . . . . . . . 4415 1 78 . 1 1 9 9 TTD H2'' H 1 2.02 . . 2 . . . . . . . . 4415 1 79 . 1 1 9 9 TTD H3R H 1 4.93 . . 5 . . . . . . . . 4415 1 80 . 1 1 9 9 TTD H4R H 1 3.91 . . 1 . . . . . . . . 4415 1 81 . 1 1 9 9 TTD P P 31 -2.54 . . 1 . . . . . . . . 4415 1 82 . 1 1 10 10 DA H2 H 1 6.82 . . 1 . . . . . . . . 4415 1 83 . 1 1 10 10 DA H8 H 1 8.31 . . 1 . . . . . . . . 4415 1 84 . 1 1 10 10 DA H1' H 1 6.06 . . 5 . . . . . . . . 4415 1 85 . 1 1 10 10 DA H2' H 1 2.50 . . 1 . . . . . . . . 4415 1 86 . 1 1 10 10 DA H2'' H 1 2.85 . . 5 . . . . . . . . 4415 1 87 . 1 1 10 10 DA H3' H 1 4.93 . . 5 . . . . . . . . 4415 1 88 . 1 1 10 10 DA H4' H 1 4.46 . . 1 . . . . . . . . 4415 1 89 . 1 1 10 10 DA P P 31 -4.21 . . 5 . . . . . . . . 4415 1 90 . 1 1 11 11 DA H2 H 1 7.68 . . 1 . . . . . . . . 4415 1 91 . 1 1 11 11 DA H8 H 1 8.11 . . 1 . . . . . . . . 4415 1 92 . 1 1 11 11 DA H1' H 1 6.06 . . 5 . . . . . . . . 4415 1 93 . 1 1 11 11 DA H2' H 1 2.62 . . 1 . . . . . . . . 4415 1 94 . 1 1 11 11 DA H2'' H 1 2.85 . . 5 . . . . . . . . 4415 1 95 . 1 1 11 11 DA H3' H 1 4.88 . . 1 . . . . . . . . 4415 1 96 . 1 1 11 11 DA H4' H 1 4.43 . . 1 . . . . . . . . 4415 1 97 . 1 1 11 11 DA P P 31 -3.99 . . 1 . . . . . . . . 4415 1 98 . 1 1 12 12 DG H8 H 1 7.67 . . 1 . . . . . . . . 4415 1 99 . 1 1 12 12 DG H1' H 1 6.05 . . 5 . . . . . . . . 4415 1 100 . 1 1 12 12 DG H2' H 1 2.40 . . 1 . . . . . . . . 4415 1 101 . 1 1 12 12 DG H2'' H 1 2.28 . . 1 . . . . . . . . 4415 1 102 . 1 1 12 12 DG H3' H 1 4.64 . . 1 . . . . . . . . 4415 1 103 . 1 1 12 12 DG H4' H 1 4.22 . . 1 . . . . . . . . 4415 1 stop_ save_ save_chem_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set_2 _Assigned_chem_shift_list.Entry_ID 4415 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_ref _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 $sample_1 . 4415 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 . 2 2 1 1 DC H5 H 1 6.00 . . 1 . . . . . . . . 4415 2 2 . 2 2 1 1 DC H6 H 1 7.98 . . 1 . . . . . . . . 4415 2 3 . 2 2 1 1 DC H1' H 1 5.90 . . 1 . . . . . . . . 4415 2 4 . 2 2 1 1 DC H2' H 1 2.66 . . 5 . . . . . . . . 4415 2 5 . 2 2 1 1 DC H2'' H 1 2.42 . . 1 . . . . . . . . 4415 2 6 . 2 2 1 1 DC H3' H 1 4.69 . . 1 . . . . . . . . 4415 2 7 . 2 2 1 1 DC H4' H 1 4.16 . . 1 . . . . . . . . 4415 2 8 . 2 2 1 1 DC P P 31 -4.11 . . 1 . . . . . . . . 4415 2 9 . 2 2 2 2 DT H3 H 1 14.34 . . 1 . . . . . . . . 4415 2 10 . 2 2 2 2 DT H6 H 1 7.75 . . 1 . . . . . . . . 4415 2 11 . 2 2 2 2 DT H71 H 1 1.74 . . 1 . . . . . . . . 4415 2 12 . 2 2 2 2 DT H72 H 1 1.74 . . 1 . . . . . . . . 4415 2 13 . 2 2 2 2 DT H73 H 1 1.74 . . 1 . . . . . . . . 4415 2 14 . 2 2 2 2 DT H1' H 1 6.21 . . 1 . . . . . . . . 4415 2 15 . 2 2 2 2 DT H2' H 1 2.30 . . 5 . . . . . . . . 4415 2 16 . 2 2 2 2 DT H2'' H 1 2.67 . . 1 . . . . . . . . 4415 2 17 . 2 2 2 2 DT H3' H 1 4.95 . . 1 . . . . . . . . 4415 2 18 . 2 2 2 2 DT H4' H 1 4.33 . . 1 . . . . . . . . 4415 2 19 . 2 2 2 2 DT P P 31 -4.26 . . 1 . . . . . . . . 4415 2 20 . 2 2 3 3 DT H3 H 1 13.47 . . 1 . . . . . . . . 4415 2 21 . 2 2 3 3 DT H6 H 1 7.53 . . 5 . . . . . . . . 4415 2 22 . 2 2 3 3 DT H71 H 1 1.79 . . 1 . . . . . . . . 4415 2 23 . 2 2 3 3 DT H72 H 1 1.79 . . 1 . . . . . . . . 4415 2 24 . 2 2 3 3 DT H73 H 1 1.79 . . 1 . . . . . . . . 4415 2 25 . 2 2 3 3 DT H1' H 1 6.03 . . 5 . . . . . . . . 4415 2 26 . 2 2 3 3 DT H2' H 1 2.30 . . 5 . . . . . . . . 4415 2 27 . 2 2 3 3 DT H2'' H 1 2.74 . . 1 . . . . . . . . 4415 2 28 . 2 2 3 3 DT H3' H 1 4.99 . . 5 . . . . . . . . 4415 2 29 . 2 2 3 3 DT H4' H 1 4.51 . . 5 . . . . . . . . 4415 2 30 . 2 2 3 3 DT P P 31 -4.21 . . 5 . . . . . . . . 4415 2 31 . 2 2 4 4 DA H2 H 1 6.05 . . 5 . . . . . . . . 4415 2 32 . 2 2 4 4 DA H8 H 1 8.29 . . 1 . . . . . . . . 4415 2 33 . 2 2 4 4 DA H1' H 1 5.91 . . 1 . . . . . . . . 4415 2 34 . 2 2 4 4 DA H2' H 1 2.65 . . 1 . . . . . . . . 4415 2 35 . 2 2 4 4 DA H2'' H 1 2.79 . . 1 . . . . . . . . 4415 2 36 . 2 2 4 4 DA H3' H 1 4.99 . . 5 . . . . . . . . 4415 2 37 . 2 2 4 4 DA H4' H 1 4.38 . . 1 . . . . . . . . 4415 2 38 . 2 2 4 4 DA P P 31 -3.80 . . 1 . . . . . . . . 4415 2 39 . 2 2 5 5 DA H2 H 1 7.59 . . 1 . . . . . . . . 4415 2 40 . 2 2 5 5 DA H8 H 1 8.15 . . 1 . . . . . . . . 4415 2 41 . 2 2 5 5 DA H1' H 1 6.23 . . 5 . . . . . . . . 4415 2 42 . 2 2 5 5 DA H2' H 1 2.60 . . 1 . . . . . . . . 4415 2 43 . 2 2 5 5 DA H2'' H 1 2.90 . . 1 . . . . . . . . 4415 2 44 . 2 2 5 5 DA H3' H 1 4.54 . . 5 . . . . . . . . 4415 2 45 . 2 2 5 5 DA H4' H 1 4.25 . . 1 . . . . . . . . 4415 2 46 . 2 2 5 5 DA P P 31 -4.30 . . 5 . . . . . . . . 4415 2 47 . 2 2 6 6 DT H3 H 1 13.74 . . 1 . . . . . . . . 4415 2 48 . 2 2 6 6 DT H6 H 1 7.16 . . 1 . . . . . . . . 4415 2 49 . 2 2 6 6 DT H71 H 1 1.29 . . 1 . . . . . . . . 4415 2 50 . 2 2 6 6 DT H72 H 1 1.29 . . 1 . . . . . . . . 4415 2 51 . 2 2 6 6 DT H73 H 1 1.29 . . 1 . . . . . . . . 4415 2 52 . 2 2 6 6 DT H1' H 1 5.94 . . 1 . . . . . . . . 4415 2 53 . 2 2 6 6 DT H2' H 1 2.01 . . 1 . . . . . . . . 4415 2 54 . 2 2 6 6 DT H2'' H 1 2.57 . . 1 . . . . . . . . 4415 2 55 . 2 2 6 6 DT H3' H 1 4.83 . . 5 . . . . . . . . 4415 2 56 . 2 2 6 6 DT H4' H 1 4.19 . . 1 . . . . . . . . 4415 2 57 . 2 2 6 6 DT P P 31 -4.35 . . 1 . . . . . . . . 4415 2 58 . 2 2 7 7 DT H3 H 1 13.79 . . 1 . . . . . . . . 4415 2 59 . 2 2 7 7 DT H6 H 1 7.44 . . 1 . . . . . . . . 4415 2 60 . 2 2 7 7 DT H71 H 1 1.55 . . 1 . . . . . . . . 4415 2 61 . 2 2 7 7 DT H72 H 1 1.55 . . 1 . . . . . . . . 4415 2 62 . 2 2 7 7 DT H73 H 1 1.55 . . 1 . . . . . . . . 4415 2 63 . 2 2 7 7 DT H1' H 1 6.16 . . 1 . . . . . . . . 4415 2 64 . 2 2 7 7 DT H2' H 1 2.21 . . 1 . . . . . . . . 4415 2 65 . 2 2 7 7 DT H2'' H 1 2.58 . . 1 . . . . . . . . 4415 2 66 . 2 2 7 7 DT H3' H 1 4.92 . . 5 . . . . . . . . 4415 2 67 . 2 2 7 7 DT H4' H 1 4.28 . . 5 . . . . . . . . 4415 2 68 . 2 2 7 7 DT P P 31 -4.19 . . 1 . . . . . . . . 4415 2 69 . 2 2 8 8 DC H41 H 1 6.86 . . 1 . . . . . . . . 4415 2 70 . 2 2 8 8 DC H42 H 1 8.39 . . 1 . . . . . . . . 4415 2 71 . 2 2 8 8 DC H5 H 1 5.65 . . 1 . . . . . . . . 4415 2 72 . 2 2 8 8 DC H6 H 1 7.53 . . 5 . . . . . . . . 4415 2 73 . 2 2 8 8 DC H1' H 1 5.70 . . 1 . . . . . . . . 4415 2 74 . 2 2 8 8 DC H2' H 1 2.16 . . 1 . . . . . . . . 4415 2 75 . 2 2 8 8 DC H2'' H 1 2.48 . . 1 . . . . . . . . 4415 2 76 . 2 2 8 8 DC H3' H 1 4.92 . . 5 . . . . . . . . 4415 2 77 . 2 2 8 8 DC H4' H 1 4.21 . . 5 . . . . . . . . 4415 2 78 . 2 2 8 8 DC P P 31 -4.06 . . 1 . . . . . . . . 4415 2 79 . 2 2 9 9 DG H1 H 1 12.65 . . 1 . . . . . . . . 4415 2 80 . 2 2 9 9 DG H8 H 1 7.99 . . 1 . . . . . . . . 4415 2 81 . 2 2 9 9 DG H1' H 1 5.98 . . 1 . . . . . . . . 4415 2 82 . 2 2 9 9 DG H2' H 1 2.66 . . 5 . . . . . . . . 4415 2 83 . 2 2 9 9 DG H2'' H 1 2.80 . . 5 . . . . . . . . 4415 2 84 . 2 2 9 9 DG H3' H 1 4.90 . . 5 . . . . . . . . 4415 2 85 . 2 2 9 9 DG H4' H 1 4.40 . . 1 . . . . . . . . 4415 2 86 . 2 2 9 9 DG P P 31 -4.30 . . 5 . . . . . . . . 4415 2 87 . 2 2 10 10 DT H3 H 1 13.81 . . 1 . . . . . . . . 4415 2 88 . 2 2 10 10 DT H6 H 1 7.22 . . 1 . . . . . . . . 4415 2 89 . 2 2 10 10 DT H71 H 1 1.50 . . 1 . . . . . . . . 4415 2 90 . 2 2 10 10 DT H72 H 1 1.50 . . 1 . . . . . . . . 4415 2 91 . 2 2 10 10 DT H73 H 1 1.50 . . 1 . . . . . . . . 4415 2 92 . 2 2 10 10 DT H1' H 1 5.82 . . 1 . . . . . . . . 4415 2 93 . 2 2 10 10 DT H2' H 1 2.06 . . 1 . . . . . . . . 4415 2 94 . 2 2 10 10 DT H2'' H 1 2.44 . . 1 . . . . . . . . 4415 2 95 . 2 2 10 10 DT H3' H 1 4.90 . . 5 . . . . . . . . 4415 2 96 . 2 2 10 10 DT H4' H 1 4.21 . . 5 . . . . . . . . 4415 2 97 . 2 2 10 10 DT P P 31 -3.78 . . 1 . . . . . . . . 4415 2 98 . 2 2 11 11 DG H1 H 1 12.89 . . 1 . . . . . . . . 4415 2 99 . 2 2 11 11 DG H8 H 1 7.96 . . 1 . . . . . . . . 4415 2 100 . 2 2 11 11 DG H1' H 1 5.51 . . 1 . . . . . . . . 4415 2 101 . 2 2 11 11 DG H2' H 1 2.66 . . 5 . . . . . . . . 4415 2 102 . 2 2 11 11 DG H2'' H 1 2.77 . . 1 . . . . . . . . 4415 2 103 . 2 2 11 11 DG H3' H 1 5.02 . . 1 . . . . . . . . 4415 2 104 . 2 2 11 11 DG H4' H 1 4.41 . . 1 . . . . . . . . 4415 2 105 . 2 2 11 11 DG P P 31 -3.83 . . 1 . . . . . . . . 4415 2 106 . 2 2 12 12 DC H5 H 1 5.50 . . 1 . . . . . . . . 4415 2 107 . 2 2 12 12 DC H6 H 1 7.52 . . 1 . . . . . . . . 4415 2 108 . 2 2 12 12 DC H1' H 1 6.23 . . 5 . . . . . . . . 4415 2 109 . 2 2 12 12 DC H2' H 1 2.66 . . 5 . . . . . . . . 4415 2 110 . 2 2 12 12 DC H2'' H 1 2.21 . . 5 . . . . . . . . 4415 2 111 . 2 2 12 12 DC H3' H 1 4.54 . . 5 . . . . . . . . 4415 2 112 . 2 2 12 12 DC H4' H 1 4.09 . . 1 . . . . . . . . 4415 2 stop_ save_