data_30054 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30054 _Entry.Title ; NMR solution structure of [Sp, Sp]-PT dsDNA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-03-30 _Entry.Accession_date 2016-03-30 _Entry.Last_release_date 2016-11-14 _Entry.Original_release_date 2016-11-14 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.2.6 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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.ORCID _Entry_author.Entry_ID 1 Wenxian Lan W. . . . 30054 2 Zhongpei Hu Z. . . . 30054 3 Chunyang Cao C. . . . 30054 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 30054 'Sp]-PT dsDNA' . 30054 [Sp . 30054 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 30054 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 112 30054 '31P chemical shifts' 18 30054 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2016-11-14 . original BMRB . 30054 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 30052 '[Rp, Rp]-PT dsDNA' 30054 BMRB 30053 'PT-free dsDNA from Streptomyces lividans' 30054 PDB 5J3I 'BMRB Entry Tracking System' 30054 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30054 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1038/srep25737 _Citation.PubMed_ID 27169778 _Citation.Full_citation . _Citation.Title ; Structural investigation into physiological DNA phosphorothioate modification ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Rep.' _Citation.Journal_name_full . _Citation.Journal_volume 6 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 25737 _Citation.Page_last 25737 _Citation.Year 2016 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Wenxian Lan W. . . . 30054 1 2 Zhongpei Hu Z. . . . 30054 1 3 Chunyang Cao C. . . . 30054 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30054 _Assembly.ID 1 _Assembly.Name "DNA (5'-D(*CP*GP*(SSG)P*CP*CP*GP*CP*CP*GP*A)-3'), DNA (5'-D(*TP*CP*GP*GP*CP*GP*(SSG)P*CP*CP*G)-3')" _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 30054 1 2 entity_2 2 $entity_2 B B yes . . . . . . 30054 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30054 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name "DNA (5'-D(*CP*GP*(SSG)P*CP*CP*GP*CP*CP*GP*A)-3')" _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 ; CGXCCGCCGA ; _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 yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 10 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3047.047 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 DC . 30054 1 2 2 DG . 30054 1 3 3 GS . 30054 1 4 4 DC . 30054 1 5 5 DC . 30054 1 6 6 DG . 30054 1 7 7 DC . 30054 1 8 8 DC . 30054 1 9 9 DG . 30054 1 10 10 DA . 30054 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 . DC 1 1 30054 1 . DG 2 2 30054 1 . GS 3 3 30054 1 . DC 4 4 30054 1 . DC 5 5 30054 1 . DG 6 6 30054 1 . DC 7 7 30054 1 . DC 8 8 30054 1 . DG 9 9 30054 1 . DA 10 10 30054 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 30054 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name "DNA (5'-D(*TP*CP*GP*GP*CP*GP*(SSG)P*CP*CP*G)-3')" _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; TCGGCGXCCG ; _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 yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 10 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3078.058 _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 11 DT . 30054 2 2 12 DC . 30054 2 3 13 DG . 30054 2 4 14 DG . 30054 2 5 15 DC . 30054 2 6 16 DG . 30054 2 7 17 GS . 30054 2 8 18 DC . 30054 2 9 19 DC . 30054 2 10 20 DG . 30054 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 . DT 1 1 30054 2 . DC 2 2 30054 2 . DG 3 3 30054 2 . DG 4 4 30054 2 . DC 5 5 30054 2 . DG 6 6 30054 2 . GS 7 7 30054 2 . DC 8 8 30054 2 . DC 9 9 30054 2 . DG 10 10 30054 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 30054 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 1916 organism . 'Streptomyces lividans' 'high GC Gram+' . . Bacteria . Streptomyces lividans . . . . . . . . . . . . . 30054 1 2 2 $entity_2 . 1916 organism . 'Streptomyces lividans' 'high GC Gram+' . . Bacteria . Streptomyces lividans . . . . . . . . . . . . . 30054 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 30054 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Streptomyces lividans' . . 1916 Streptomyces lividans . . . . . . . . . . 30054 1 2 2 $entity_2 . 'recombinant technology' 'Streptomyces lividans' . . 1916 Streptomyces lividans . . . . . . . . . . 30054 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_GS _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GS _Chem_comp.Entry_ID 30054 _Chem_comp.ID GS _Chem_comp.Provenance PDB _Chem_comp.Name GUANOSINE-5'-THIO-MONOPHOSPHATE _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code GS _Chem_comp.PDB_code GS _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 G _Chem_comp.Three_letter_code GS _Chem_comp.Number_atoms_all 37 _Chem_comp.Number_atoms_nh 23 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H14N5O6PS/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(21-6)2-20-22(18,19)23/h3-6,16H,1-2H2,(H2,18,19,23)(H3,11,13,14,17)/t4-,5+,6+/m0/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID DG _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H14 N5 O6 P S' _Chem_comp.Formula_weight 363.287 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 8PSH _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 ; InChI=1S/C10H14N5O6PS/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(21-6)2-20-22(18,19)23/h3-6,16H,1-2H2,(H2,18,19,23)(H3,11,13,14,17)/t4-,5+,6+/m0/s1 ; InChI InChI 1.03 30054 GS NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P@](O)(S)=O)O3 SMILES_CANONICAL CACTVS 3.341 30054 GS NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(S)=O)O3 SMILES CACTVS 3.341 30054 GS O=P(O)(S)OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O SMILES ACDLabs 10.04 30054 GS PSIUGNOLTIFXCJ-KVQBGUIXSA-N InChIKey InChI 1.03 30054 GS c1nc2c(n1C3CC(C(O3)COP(=O)(O)S)O)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 1.5.0 30054 GS c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO[P@](=O)(O)S)O)N=C(NC2=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30054 GS stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 2'-deoxy-5'-O-thiophosphonoguanosine 'SYSTEMATIC NAME' ACDLabs 10.04 30054 GS '[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-oxolan-2-yl]methoxy-sulfanyl-phosphinic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30054 GS 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 . . S 0 . . . 1 no no . . . . -8.407 . 3.626 . -5.514 . -0.429 -0.556 4.767 1 . 30054 GS OP1 OP1 OP1 O1P . O . . N 0 . . . 1 no no . . . . -9.521 . 3.327 . -6.441 . 0.589 0.042 5.659 2 . 30054 GS S2P S2P S2P S2P . S . . N 0 . . . 1 no no . . . . -8.410 . 2.828 . -3.539 . -1.980 0.846 4.423 3 . 30054 GS OP3 OP3 OP3 O3P . O . . N 0 . . . 1 no yes . . . . -8.276 . 5.236 . -5.418 . -1.041 -1.874 5.461 4 . 30054 GS O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . -7.032 . 3.169 . -6.227 . 0.253 -0.956 3.365 5 . 30054 GS C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . -6.863 . 3.264 . -7.630 . 0.775 0.248 2.801 6 . 30054 GS C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . -5.401 . 3.011 . -8.006 . 1.441 -0.063 1.460 7 . 30054 GS O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . -4.539 . 3.822 . -7.231 . 0.464 -0.510 0.493 8 . 30054 GS C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . -4.939 . 1.577 . -7.760 . 2.018 1.227 0.824 9 . 30054 GS O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . -5.327 . 0.719 . -8.822 . 3.336 1.491 1.309 10 . 30054 GS C2' C2' C2' C2* . C . . N 0 . . . 1 no no . . . . -3.433 . 1.797 . -7.731 . 2.045 0.863 -0.680 11 . 30054 GS C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . -3.254 . 3.230 . -7.232 . 1.033 -0.291 -0.808 12 . 30054 GS N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . -2.661 . 3.263 . -5.874 . -0.020 0.072 -1.758 13 . 30054 GS C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . -3.287 . 3.249 . -4.652 . -1.191 0.706 -1.460 14 . 30054 GS N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . -2.482 . 3.393 . -3.638 . -1.892 0.871 -2.544 15 . 30054 GS C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . -1.222 . 3.455 . -4.223 . -1.214 0.354 -3.598 16 . 30054 GS C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 0.064 . 3.556 . -3.613 . -1.479 0.251 -4.984 17 . 30054 GS O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 0.324 . 3.708 . -2.425 . -2.515 0.686 -5.456 18 . 30054 GS N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 1.098 . 3.444 . -4.540 . -0.553 -0.338 -5.772 19 . 30054 GS C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 0.917 . 3.288 . -5.901 . 0.599 -0.826 -5.232 20 . 30054 GS N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 2.015 . 3.174 . -6.655 . 1.519 -1.424 -6.056 21 . 30054 GS N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . -0.294 . 3.233 . -6.479 . 0.857 -0.736 -3.947 22 . 30054 GS C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . -1.318 . 3.315 . -5.585 . -0.010 -0.161 -3.106 23 . 30054 GS HSP2 HSP2 HSP2 2HSP . H . . N 0 . . . 0 no no . . . . -7.694 . 3.020 . -2.943 . -2.775 0.122 3.615 24 . 30054 GS HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . -7.560 . 5.428 . -4.822 . -1.439 -1.591 6.295 25 . 30054 GS H5' H5' H5' 1H5* . H . . N 0 . . . 1 no no . . . . -7.142 . 4.262 . -7.970 . 1.511 0.678 3.481 26 . 30054 GS H5'' H5'' H5'' 2H5* . H . . N 0 . . . 0 no no . . . . -7.496 . 2.527 . -8.126 . -0.036 0.959 2.647 27 . 30054 GS H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . -5.251 . 3.252 . -9.060 . 2.224 -0.811 1.586 28 . 30054 GS H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . -5.295 . 1.233 . -6.788 . 1.361 2.078 1.006 29 . 30054 GS HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 no yes . . . . -5.039 . -0.173 . -8.668 . 3.671 2.248 0.809 30 . 30054 GS H2' H2' H2' 1H2* . H . . N 0 . . . 1 no no . . . . -2.952 . 1.083 . -7.076 . 3.041 0.532 -0.974 31 . 30054 GS H2'' H2'' H2'' 2H2* . H . . N 0 . . . 0 no no . . . . -3.022 . 1.724 . -8.738 . 1.731 1.714 -1.284 32 . 30054 GS H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . -2.615 . 3.775 . -7.927 . 1.542 -1.194 -1.146 33 . 30054 GS H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . -4.353 . 3.140 . -4.531 . -1.492 1.024 -0.472 34 . 30054 GS HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 2.040 . 3.473 . -4.168 . -0.712 -0.420 -6.725 35 . 30054 GS HN21 HN21 HN21 1HN2 . H . . N 0 . . . 0 no no . . . . 1.927 . 3.057 . -7.654 . 2.345 -1.773 -5.688 36 . 30054 GS HN22 HN22 HN22 2HN2 . H . . N 0 . . . 0 no no . . . . 2.929 . 3.185 . -6.222 . 1.341 -1.502 -7.007 37 . 30054 GS 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 . 30054 GS 2 . SING P S2P no N 2 . 30054 GS 3 . SING P OP3 no N 3 . 30054 GS 4 . SING P O5' no N 4 . 30054 GS 5 . SING S2P HSP2 no N 5 . 30054 GS 6 . SING OP3 HOP3 no N 6 . 30054 GS 7 . SING O5' C5' no N 7 . 30054 GS 8 . SING C5' C4' no N 8 . 30054 GS 9 . SING C5' H5' no N 9 . 30054 GS 10 . SING C5' H5'' no N 10 . 30054 GS 11 . SING C4' O4' no N 11 . 30054 GS 12 . SING C4' C3' no N 12 . 30054 GS 13 . SING C4' H4' no N 13 . 30054 GS 14 . SING O4' C1' no N 14 . 30054 GS 15 . SING C3' O3' no N 15 . 30054 GS 16 . SING C3' C2' no N 16 . 30054 GS 17 . SING C3' H3' no N 17 . 30054 GS 18 . SING O3' HO3' no N 18 . 30054 GS 19 . SING C2' C1' no N 19 . 30054 GS 20 . SING C2' H2' no N 20 . 30054 GS 21 . SING C2' H2'' no N 21 . 30054 GS 22 . SING C1' N9 no N 22 . 30054 GS 23 . SING C1' H1' no N 23 . 30054 GS 24 . SING N9 C8 yes N 24 . 30054 GS 25 . SING N9 C4 yes N 25 . 30054 GS 26 . DOUB C8 N7 yes N 26 . 30054 GS 27 . SING C8 H8 no N 27 . 30054 GS 28 . SING N7 C5 yes N 28 . 30054 GS 29 . SING C5 C6 no N 29 . 30054 GS 30 . DOUB C5 C4 yes N 30 . 30054 GS 31 . DOUB C6 O6 no N 31 . 30054 GS 32 . SING C6 N1 no N 32 . 30054 GS 33 . SING N1 C2 no N 33 . 30054 GS 34 . SING N1 HN1 no N 34 . 30054 GS 35 . SING C2 N2 no N 35 . 30054 GS 36 . DOUB C2 N3 no N 36 . 30054 GS 37 . SING N2 HN21 no N 37 . 30054 GS 38 . SING N2 HN22 no N 38 . 30054 GS 39 . SING N3 C4 no N 39 . 30054 GS stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30054 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mM Sp dsDNA, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Sp dsDNA' 'natural abundance' . . 1 $entity_1 . . 1.0 . . mM . . . . 30054 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 30054 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 30054 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 30054 _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' 360 . mM 30054 1 pH 7.0 0.1 pH 30054 1 pressure 1.0 . atm 30054 1 temperature 298 . K 30054 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 30054 _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' 360 . mM 30054 2 pH 7.0 . pH 30054 2 pressure 1.0 . atm 30054 2 temperature 298 . K 30054 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30054 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30054 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30054 1 'peak picking' 30054 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30054 _Software.ID 2 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30054 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30054 2 'structure calculation' 30054 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30054 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model DD2 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30054 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model DD2 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 30054 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Agilent DD2 . 600 . . . 30054 1 2 NMR_spectrometer_2 Agilent DD2 . 500 . . . 30054 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 30054 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30054 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30054 1 3 '2D 1H-1H DQCOSY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30054 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30054 1 5 '2D 1H-31P HETCOR' no . . . . . . . . . . 1 $sample_1 anisotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30054 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30054 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30054 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30054 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 30054 1 5 '2D 1H-31P HETCOR' . . . 30054 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 30054 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 DC H1' H 1 5.766 . . . . . . A 1 DC H1' . 30054 1 2 . 1 1 1 1 DC H2'' H 1 1.826 . . . . . . A 1 DC H2'' . 30054 1 3 . 1 1 1 1 DC H3' H 1 4.707 . . . . . . A 1 DC H3' . 30054 1 4 . 1 1 1 1 DC H4' H 1 3.651 . . . . . . A 1 DC H4' . 30054 1 5 . 1 1 1 1 DC H5 H 1 5.919 . . . . . . A 1 DC H5 . 30054 1 6 . 1 1 1 1 DC H6 H 1 7.523 . . . . . . A 1 DC H6 . 30054 1 7 . 1 1 2 2 DG H1' H 1 5.236 . . . . . . A 2 DG H1' . 30054 1 8 . 1 1 2 2 DG H2'' H 1 2.648 . . . . . . A 2 DG H2'' . 30054 1 9 . 1 1 2 2 DG H3' H 1 4.962 . . . . . . A 2 DG H3' . 30054 1 10 . 1 1 2 2 DG H4' H 1 4.273 . . . . . . A 2 DG H4' . 30054 1 11 . 1 1 2 2 DG H5'' H 1 3.935 . . . . . . A 2 DG H5'' . 30054 1 12 . 1 1 2 2 DG H8 H 1 7.921 . . . . . . A 2 DG H8 . 30054 1 13 . 1 1 2 2 DG P P 31 3.808 . . . . . . A 2 DG P . 30054 1 14 . 1 1 3 3 GS H1' H 1 5.726 . . . . . . A 3 GS H1' . 30054 1 15 . 1 1 3 3 GS H2' H 1 2.332 . . . . . . A 3 GS H2' . 30054 1 16 . 1 1 3 3 GS H3' H 1 5.022 . . . . . . A 3 GS H3' . 30054 1 17 . 1 1 3 3 GS P P 31 5.172 . . . . . . A 3 GS P . 30054 1 18 . 1 1 4 4 DC H1' H 1 5.808 . . . . . . A 4 DC H1' . 30054 1 19 . 1 1 4 4 DC H2'' H 1 1.969 . . . . . . A 4 DC H2'' . 30054 1 20 . 1 1 4 4 DC H3' H 1 4.799 . . . . . . A 4 DC H3' . 30054 1 21 . 1 1 4 4 DC H4' H 1 4.189 . . . . . . A 4 DC H4' . 30054 1 22 . 1 1 4 4 DC H5 H 1 6.764 . . . . . . A 4 DC H5 . 30054 1 23 . 1 1 4 4 DC H6 H 1 7.548 . . . . . . A 4 DC H6 . 30054 1 24 . 1 1 4 4 DC H41 H 1 8.554 . . . . . . A 4 DC H41 . 30054 1 25 . 1 1 4 4 DC P P 31 3.467 . . . . . . A 4 DC P . 30054 1 26 . 1 1 5 5 DC H1' H 1 5.69 . . . . . . A 5 DC H1' . 30054 1 27 . 1 1 5 5 DC H2'' H 1 2.043 . . . . . . A 5 DC H2'' . 30054 1 28 . 1 1 5 5 DC H3' H 1 4.812 . . . . . . A 5 DC H3' . 30054 1 29 . 1 1 5 5 DC H4' H 1 4.045 . . . . . . A 5 DC H4' . 30054 1 30 . 1 1 5 5 DC H5 H 1 5.498 . . . . . . A 5 DC H5 . 30054 1 31 . 1 1 5 5 DC H6 H 1 7.351 . . . . . . A 5 DC H6 . 30054 1 32 . 1 1 5 5 DC P P 31 4.136 . . . . . . A 5 DC P . 30054 1 33 . 1 1 6 6 DG H1' H 1 6.586 . . . . . . A 6 DG H1' . 30054 1 34 . 1 1 6 6 DG H2'' H 1 2.467 . . . . . . A 6 DG H2'' . 30054 1 35 . 1 1 6 6 DG H3' H 1 4.867 . . . . . . A 6 DG H3' . 30054 1 36 . 1 1 6 6 DG H4' H 1 4.204 . . . . . . A 6 DG H4' . 30054 1 37 . 1 1 6 6 DG H5'' H 1 3.99 . . . . . . A 6 DG H5'' . 30054 1 38 . 1 1 6 6 DG H8 H 1 8.066 . . . . . . A 6 DG H8 . 30054 1 39 . 1 1 6 6 DG P P 31 4.014 . . . . . . A 6 DG P . 30054 1 40 . 1 1 7 7 DC H1' H 1 5.737 . . . . . . A 7 DC H1' . 30054 1 41 . 1 1 7 7 DC H2'' H 1 1.989 . . . . . . A 7 DC H2'' . 30054 1 42 . 1 1 7 7 DC H3' H 1 4.806 . . . . . . A 7 DC H3' . 30054 1 43 . 1 1 7 7 DC H4' H 1 4.148 . . . . . . A 7 DC H4' . 30054 1 44 . 1 1 7 7 DC H5 H 1 5.769 . . . . . . A 7 DC H5 . 30054 1 45 . 1 1 7 7 DC H6 H 1 7.454 . . . . . . A 7 DC H6 . 30054 1 46 . 1 1 7 7 DC P P 31 3.49 . . . . . . A 7 DC P . 30054 1 47 . 1 1 8 8 DC H1' H 1 5.465 . . . . . . A 8 DC H1' . 30054 1 48 . 1 1 8 8 DC H2'' H 1 1.942 . . . . . . A 8 DC H2'' . 30054 1 49 . 1 1 8 8 DC H3' H 1 4.758 . . . . . . A 8 DC H3' . 30054 1 50 . 1 1 8 8 DC H4' H 1 4.019 . . . . . . A 8 DC H4' . 30054 1 51 . 1 1 8 8 DC H5 H 1 5.689 . . . . . . A 8 DC H5 . 30054 1 52 . 1 1 8 8 DC H5'' H 1 4.002 . . . . . . A 8 DC H5'' . 30054 1 53 . 1 1 8 8 DC H6 H 1 7.429 . . . . . . A 8 DC H6 . 30054 1 54 . 1 1 8 8 DC P P 31 4.013 . . . . . . A 8 DC P . 30054 1 55 . 1 1 9 9 DG H1' H 1 5.663 . . . . . . A 9 DG H1' . 30054 1 56 . 1 1 9 9 DG H2'' H 1 2.497 . . . . . . A 9 DG H2'' . 30054 1 57 . 1 1 9 9 DG H3' H 1 4.88 . . . . . . A 9 DG H3' . 30054 1 58 . 1 1 9 9 DG H4' H 1 4.244 . . . . . . A 9 DG H4' . 30054 1 59 . 1 1 9 9 DG H5'' H 1 3.902 . . . . . . A 9 DG H5'' . 30054 1 60 . 1 1 9 9 DG H8 H 1 7.891 . . . . . . A 9 DG H8 . 30054 1 61 . 1 1 9 9 DG P P 31 3.875 . . . . . . A 9 DG P . 30054 1 62 . 1 1 10 10 DA H1' H 1 6.324 . . . . . . A 10 DA H1' . 30054 1 63 . 1 1 10 10 DA H2'' H 1 2.433 . . . . . . A 10 DA H2'' . 30054 1 64 . 1 1 10 10 DA H3' H 1 4.738 . . . . . . A 10 DA H3' . 30054 1 65 . 1 1 10 10 DA H4' H 1 4.146 . . . . . . A 10 DA H4' . 30054 1 66 . 1 1 10 10 DA H8 H 1 8.158 . . . . . . A 10 DA H8 . 30054 1 67 . 1 1 10 10 DA P P 31 3.771 . . . . . . A 10 DA P . 30054 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 30054 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 30054 2 5 '2D 1H-31P HETCOR' . . . 30054 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 30054 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 DT H1' H 1 6.07 . . . . . . B 11 DT H1' . 30054 2 2 . 2 2 1 1 DT H2'' H 1 2.094 . . . . . . B 11 DT H2'' . 30054 2 3 . 2 2 1 1 DT H3' H 1 4.725 . . . . . . B 11 DT H3' . 30054 2 4 . 2 2 1 1 DT H5'' H 1 3.671 . . . . . . B 11 DT H5'' . 30054 2 5 . 2 2 1 1 DT H6 H 1 7.493 . . . . . . B 11 DT H6 . 30054 2 6 . 2 2 2 2 DC H1' H 1 5.562 . . . . . . B 12 DC H1' . 30054 2 7 . 2 2 2 2 DC H2'' H 1 2.125 . . . . . . B 12 DC H2'' . 30054 2 8 . 2 2 2 2 DC H3' H 1 4.803 . . . . . . B 12 DC H3' . 30054 2 9 . 2 2 2 2 DC H4' H 1 4.003 . . . . . . B 12 DC H4' . 30054 2 10 . 2 2 2 2 DC H5 H 1 5.817 . . . . . . B 12 DC H5 . 30054 2 11 . 2 2 2 2 DC H5'' H 1 3.676 . . . . . . B 12 DC H5'' . 30054 2 12 . 2 2 2 2 DC H6 H 1 7.546 . . . . . . B 12 DC H6 . 30054 2 13 . 2 2 2 2 DC P P 31 3.614 . . . . . . B 12 DC P . 30054 2 14 . 2 2 3 3 DG H1' H 1 5.603 . . . . . . B 13 DG H1' . 30054 2 15 . 2 2 3 3 DG H2'' H 1 2.61 . . . . . . B 13 DG H2'' . 30054 2 16 . 2 2 3 3 DG H3' H 1 4.976 . . . . . . B 13 DG H3' . 30054 2 17 . 2 2 3 3 DG H4' H 1 4.37 . . . . . . B 13 DG H4' . 30054 2 18 . 2 2 3 3 DG H8 H 1 7.88 . . . . . . B 13 DG H8 . 30054 2 19 . 2 2 3 3 DG P P 31 4.014 . . . . . . B 13 DG P . 30054 2 20 . 2 2 4 4 DG H1' H 1 5.907 . . . . . . B 14 DG H1' . 30054 2 21 . 2 2 4 4 DG H2'' H 1 2.555 . . . . . . B 14 DG H2'' . 30054 2 22 . 2 2 4 4 DG H3' H 1 4.913 . . . . . . B 14 DG H3' . 30054 2 23 . 2 2 4 4 DG H4' H 1 4.381 . . . . . . B 14 DG H4' . 30054 2 24 . 2 2 4 4 DG H8 H 1 7.773 . . . . . . B 14 DG H8 . 30054 2 25 . 2 2 4 4 DG P P 31 3.817 . . . . . . B 14 DG P . 30054 2 26 . 2 2 5 5 DC H1' H 1 5.747 . . . . . . B 15 DC H1' . 30054 2 27 . 2 2 5 5 DC H2'' H 1 1.771 . . . . . . B 15 DC H2'' . 30054 2 28 . 2 2 5 5 DC H3' H 1 4.808 . . . . . . B 15 DC H3' . 30054 2 29 . 2 2 5 5 DC H4' H 1 4.076 . . . . . . B 15 DC H4' . 30054 2 30 . 2 2 5 5 DC H5 H 1 5.381 . . . . . . B 15 DC H5 . 30054 2 31 . 2 2 5 5 DC H6 H 1 7.16 . . . . . . B 15 DC H6 . 30054 2 32 . 2 2 5 5 DC P P 31 3.537 . . . . . . B 15 DC P . 30054 2 33 . 2 2 6 6 DG H1' H 1 5.322 . . . . . . B 16 DG H1' . 30054 2 34 . 2 2 6 6 DG H2'' H 1 2.616 . . . . . . B 16 DG H2'' . 30054 2 35 . 2 2 6 6 DG H3' H 1 5.059 . . . . . . B 16 DG H3' . 30054 2 36 . 2 2 6 6 DG H4' H 1 4.267 . . . . . . B 16 DG H4' . 30054 2 37 . 2 2 6 6 DG H8 H 1 7.836 . . . . . . B 16 DG H8 . 30054 2 38 . 2 2 6 6 DG P P 31 3.607 . . . . . . B 16 DG P . 30054 2 39 . 2 2 7 7 GS H1' H 1 6.12 . . . . . . B 17 GS H1' . 30054 2 40 . 2 2 7 7 GS H2' H 1 2.485 . . . . . . B 17 GS H2' . 30054 2 41 . 2 2 7 7 GS H3' H 1 4.961 . . . . . . B 17 GS H3' . 30054 2 42 . 2 2 7 7 GS H8 H 1 7.943 . . . . . . B 17 GS H8 . 30054 2 43 . 2 2 7 7 GS P P 31 5.239 . . . . . . B 17 GS P . 30054 2 44 . 2 2 8 8 DC H1' H 1 5.972 . . . . . . B 18 DC H1' . 30054 2 45 . 2 2 8 8 DC H2'' H 1 1.993 . . . . . . B 18 DC H2'' . 30054 2 46 . 2 2 8 8 DC H3' H 1 4.807 . . . . . . B 18 DC H3' . 30054 2 47 . 2 2 8 8 DC H4' H 1 4.076 . . . . . . B 18 DC H4' . 30054 2 48 . 2 2 8 8 DC H5 H 1 5.427 . . . . . . B 18 DC H5 . 30054 2 49 . 2 2 8 8 DC H6 H 1 7.331 . . . . . . B 18 DC H6 . 30054 2 50 . 2 2 8 8 DC P P 31 4.007 . . . . . . B 18 DC P . 30054 2 51 . 2 2 9 9 DC H1' H 1 5.498 . . . . . . B 19 DC H1' . 30054 2 52 . 2 2 9 9 DC H2'' H 1 1.883 . . . . . . B 19 DC H2'' . 30054 2 53 . 2 2 9 9 DC H3' H 1 4.796 . . . . . . B 19 DC H3' . 30054 2 54 . 2 2 9 9 DC H4' H 1 4.269 . . . . . . B 19 DC H4' . 30054 2 55 . 2 2 9 9 DC H5 H 1 5.649 . . . . . . B 19 DC H5 . 30054 2 56 . 2 2 9 9 DC H6 H 1 7.37 . . . . . . B 19 DC H6 . 30054 2 57 . 2 2 9 9 DC P P 31 3.601 . . . . . . B 19 DC P . 30054 2 58 . 2 2 10 10 DG H1' H 1 5.952 . . . . . . B 20 DG H1' . 30054 2 59 . 2 2 10 10 DG H2'' H 1 2.186 . . . . . . B 20 DG H2'' . 30054 2 60 . 2 2 10 10 DG H3' H 1 4.763 . . . . . . B 20 DG H3' . 30054 2 61 . 2 2 10 10 DG H4' H 1 4.173 . . . . . . B 20 DG H4' . 30054 2 62 . 2 2 10 10 DG H8 H 1 7.533 . . . . . . B 20 DG H8 . 30054 2 63 . 2 2 10 10 DG P P 31 4.132 . . . . . . B 20 DG P . 30054 2 stop_ save_