data_34581 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34581 _Entry.Title ; DNA duplex with phosphoryl guanidine moiety, Rp-diastereomer ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-12-09 _Entry.Accession_date 2020-12-09 _Entry.Last_release_date 2021-01-06 _Entry.Original_release_date 2021-01-06 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_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 A. Lomzov A. A. . . 34581 2 D. Pyshnyi D. V. . . 34581 3 A. Shernuykov A. V. . . 34581 4 V. Apukhtina V. S. . . 34581 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 34581 PGO . 34581 duplex . 34581 'phosphoryl guanidine oligonucleotide' . 34581 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 34581 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 6 34581 '1H chemical shifts' 212 34581 '31P chemical shifts' 17 34581 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 . . 2021-01-25 . original BMRB . 34581 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7B72 'BMRB Entry Tracking System' 34581 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34581 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; DNA duplex with phosphoryl guanidine moiety, Rp-diastereomer ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _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 . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 A. Lomzov A. A. . . 34581 1 2 D. Pyshnyi D. V. . . 34581 1 3 A. Shernuykov A. V. . . 34581 1 4 V. Apukhtina V. S. . . 34581 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34581 _Assembly.ID 1 _Assembly.Name "DNA (5'-D(*CP*AP*CP*GP*CP*CP*GP*CP*TP*G)-3'), DNA (5'-D(*CP*AP*GP*CP*GP*GP*CP*GP*TP*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 unit_1 1 $entity_1 A A yes . . . . . . 34581 1 2 unit_2 2 $entity_2 B B yes . . . . . . 34581 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34581 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; CACGCCGCTG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 10 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3005.969 _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 . DC . 34581 1 2 . DA . 34581 1 3 . DC . 34581 1 4 . DG . 34581 1 5 . DC . 34581 1 6 . DC . 34581 1 7 . DG . 34581 1 8 . DC . 34581 1 9 . DT . 34581 1 10 . DG . 34581 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 34581 1 . DA 2 2 34581 1 . DC 3 3 34581 1 . DG 4 4 34581 1 . DC 5 5 34581 1 . DC 6 6 34581 1 . DG 7 7 34581 1 . DC 8 8 34581 1 . DT 9 9 34581 1 . DG 10 10 34581 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 34581 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _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 ; CAGCGGCGXG ; _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 syn _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3185.194 _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 . DC . 34581 2 2 . DA . 34581 2 3 . DG . 34581 2 4 . DC . 34581 2 5 . DG . 34581 2 6 . DG . 34581 2 7 . DC . 34581 2 8 . DG . 34581 2 9 . T0N . 34581 2 10 . DG . 34581 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 34581 2 . DA 2 2 34581 2 . DG 3 3 34581 2 . DC 4 4 34581 2 . DG 5 5 34581 2 . DG 6 6 34581 2 . DC 7 7 34581 2 . DG 8 8 34581 2 . T0N 9 9 34581 2 . DG 10 10 34581 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 34581 _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 . 32630 'no natural source' . 'synthetic construct' . . . . . synthetic construct . . . . . . . . . . . . . 34581 1 2 2 $entity_2 . 32630 'no natural source' . 'synthetic construct' . . . . . synthetic construct . . . . . . . . . . . . . 34581 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 34581 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34581 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34581 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_T0N _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_T0N _Chem_comp.Entry_ID 34581 _Chem_comp.ID T0N _Chem_comp.Provenance PDB _Chem_comp.Name ; ~{N}-(1,3-dimethylimidazolidin-2-yl)-[[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy]phosphonamidous acid ; _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code T0N _Chem_comp.PDB_code T0N _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-12-09 _Chem_comp.Modified_date 2020-12-09 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code G _Chem_comp.Three_letter_code T0N _Chem_comp.Number_atoms_all 56 _Chem_comp.Number_atoms_nh 28 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C15H28N5O7P/c1-9-7-20(15(23)16-13(9)22)12-6-10(21)11(27-12)8-26-28(24,25)17-14-18(2)4-5-19(14)3/h7,10-12,14,17,21,24-25,28H,4-6,8H2,1-3H3,(H,16,22,23)/t10-,11+,12+/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 'phosphoryl guanidine moiety, Rp-diastereomer' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C15 H28 N5 O7 P' _Chem_comp.Formula_weight 421.386 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag yes _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 7B72 _Chem_comp.Processing_site PDBE _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 CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(NC3N(CCN3C)C)(O)O)O SMILES 'OpenEye OEToolkits' 2.0.7 34581 T0N CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(NC3N(CCN3C)C)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.7 34581 T0N CN1CCN(C)C1N[PH](O)(O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O SMILES_CANONICAL CACTVS 3.385 34581 T0N CN1CCN(C)C1N[PH](O)(O)OC[CH]2O[CH](C[CH]2O)N3C=C(C)C(=O)NC3=O SMILES CACTVS 3.385 34581 T0N ; InChI=1S/C15H28N5O7P/c1-9-7-20(15(23)16-13(9)22)12-6-10(21)11(27-12)8-26-28(24,25)17-14-18(2)4-5-19(14)3/h7,10-12,14,17,21,24-25,28H,4-6,8H2,1-3H3,(H,16,22,23)/t10-,11+,12+/m0/s1 ; InChI InChI 1.03 34581 T0N RVISCMTUUPQDHK-QJPTWQEYSA-N InChIKey InChI 1.03 34581 T0N stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ; 1-[(2~{R},4~{S},5~{R})-5-[[[(1,3-dimethylimidazolidin-2-yl)amino]-bis(oxidanyl)-$l^{5}-phosphanyl]oxymethyl]-4-oxidanyl-oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.7 34581 T0N 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 P1 . P . . N 0 . . . 1 no no . . . . -8.675 . -4.671 . 11.584 . 3.346 -1.163 -0.121 1 . 34581 T0N OP1 OP1 OP1 O1 . O . . N 0 . . . 1 no no . . . . -9.788 . -5.262 . 10.803 . 4.853 -1.372 0.680 2 . 34581 T0N C6 C6 C6 C1 . C . . N 0 . . . 1 no no . . . . -10.010 . -1.189 . 8.079 . -4.087 0.269 1.196 3 . 34581 T0N C5 C5 C5 C2 . C . . N 0 . . . 1 no no . . . . -10.194 . -1.412 . 6.752 . -4.797 1.363 0.847 4 . 34581 T0N C4 C4 C4 C3 . C . . N 0 . . . 1 no no . . . . -10.062 . -0.317 . 5.793 . -4.578 1.950 -0.423 5 . 34581 T0N N3 N3 N3 N1 . N . . N 0 . . . 1 no no . . . . -9.787 . 0.911 . 6.349 . -3.668 1.405 -1.255 6 . 34581 T0N C2 C2 C2 C4 . C . . N 0 . . . 1 no no . . . . -9.610 . 1.166 . 7.688 . -2.974 0.314 -0.881 7 . 34581 T0N N1 N1 N1 N2 . N . . N 0 . . . 1 no no . . . . -9.703 . 0.070 . 8.558 . -3.172 -0.253 0.323 8 . 34581 T0N C1' C1' C1' C5 . C . . R 0 . . . 1 no no . . . . -9.463 . 0.294 . 10.011 . -2.398 -1.436 0.704 9 . 34581 T0N C2' C2' C2' C6 . C . . N 0 . . . 1 no no . . . . -10.587 . -0.221 . 10.906 . -2.698 -2.608 -0.258 10 . 34581 T0N C3' C3' C3' C7 . C . . S 0 . . . 1 no no . . . . -9.866 . -0.368 . 12.243 . -1.335 -3.316 -0.423 11 . 34581 T0N O3' O3' O3' O2 . O . . N 0 . . . 1 no no . . . . -9.908 . 0.823 . 13.026 . -1.411 -4.664 0.047 12 . 34581 T0N O4' O4' O4' O3 . O . . N 0 . . . 1 no no . . . . -8.295 . -0.386 . 10.430 . -0.985 -1.184 0.549 13 . 34581 T0N C4' C4' C4' C8 . C . . R 0 . . . 1 no no . . . . -8.419 . -0.677 . 11.817 . -0.373 -2.489 0.459 14 . 34581 T0N C5' C5' C5' C9 . C . . N 0 . . . 1 no no . . . . -8.014 . -2.137 . 12.078 . 1.003 -2.388 -0.204 15 . 34581 T0N O5' O5' O5' O4 . O . . N 0 . . . 1 no no . . . . -8.850 . -3.077 . 11.401 . 1.888 -1.657 0.647 16 . 34581 T0N C7 C7 C7 C10 . C . . N 0 . . . 1 no no . . . . -10.536 . -2.813 . 6.271 . -5.809 1.952 1.796 17 . 34581 T0N O4 O4 O4 O5 . O . . N 0 . . . 1 no no . . . . -10.155 . -0.400 . 4.571 . -5.207 2.937 -0.761 18 . 34581 T0N O2 O2 O2 O6 . O . . N 0 . . . 1 no no . . . . -9.387 . 2.320 . 8.053 . -2.156 -0.166 -1.642 19 . 34581 T0N NP NP NP N3 . N . . N 0 . . . 1 no no . . . . -8.704 . -5.102 . 13.102 . 3.180 0.480 0.620 20 . 34581 T0N CN CN CN C11 . C . . N 0 . . . 1 no no . . . . -7.470 . -5.011 . 13.715 . 3.594 1.528 -0.323 21 . 34581 T0N NC1 NC1 NC1 N4 . N . . N 0 . . . 1 no no . . . . -7.344 . -4.425 . 14.979 . 2.413 2.059 -1.029 22 . 34581 T0N NC2 NC2 NC2 N5 . N . . N 0 . . . 1 no no . . . . -6.471 . -5.990 . 13.576 . 4.223 2.645 0.415 23 . 34581 T0N C31 C31 C31 C12 . C . . N 0 . . . 1 no no . . . . -6.188 . -4.960 . 15.710 . 2.338 3.506 -0.720 24 . 34581 T0N C32 C32 C32 C13 . C . . N 0 . . . 1 no no . . . . -8.466 . -3.860 . 15.759 . 1.189 1.366 -0.605 25 . 34581 T0N C33 C33 C33 C14 . C . . N 0 . . . 1 no no . . . . -6.695 . -7.305 . 12.935 . 3.767 2.677 1.811 26 . 34581 T0N C34 C34 C34 C15 . C . . N 0 . . . 1 no no . . . . -5.577 . -5.988 . 14.749 . 3.789 3.866 -0.316 27 . 34581 T0N H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . -9.750 . -6.209 . 10.864 . 4.987 -0.775 1.429 28 . 34581 T0N H6 H6 H6 H2 . H . . N 0 . . . 1 no no . . . . -10.105 . -2.011 . 8.773 . -4.238 -0.189 2.163 29 . 34581 T0N H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . -9.709 . 1.687 . 5.723 . -3.512 1.801 -2.127 30 . 34581 T0N H1' H1' H1' H4 . H . . N 0 . . . 1 no no . . . . -9.349 . 1.374 . 10.188 . -2.622 -1.721 1.732 31 . 34581 T0N H2' H2' H2' H5 . H . . N 0 . . . 1 no no . . . . -11.412 . 0.503 . 10.972 . -3.430 -3.285 0.182 32 . 34581 T0N H2'' H2'' H2'' H6 . H . . N 0 . . . 0 no no . . . . -10.974 . -1.187 . 10.550 . -3.052 -2.233 -1.218 33 . 34581 T0N H3' H3' H3' H7 . H . . N 0 . . . 1 no no . . . . -10.279 . -1.224 . 12.797 . -1.016 -3.293 -1.465 34 . 34581 T0N H2 H2 H2 H8 . H . . N 0 . . . 1 no no . . . . -9.448 . 0.681 . 13.845 . -2.046 -5.212 -0.433 35 . 34581 T0N H4' H4' H4' H9 . H . . N 0 . . . 1 no no . . . . -7.746 . -0.026 . 12.394 . -0.284 -2.936 1.449 36 . 34581 T0N H5' H5' H5' H10 . H . . N 0 . . . 1 no no . . . . -8.074 . -2.330 . 13.159 . 1.401 -3.389 -0.368 37 . 34581 T0N H5'' H5'' H5'' H11 . H . . N 0 . . . 0 no no . . . . -6.978 . -2.280 . 11.737 . 0.908 -1.873 -1.160 38 . 34581 T0N H73 H73 H73 H12 . H . . N 0 . . . 1 no no . . . . -10.591 . -3.494 . 7.133 . -5.325 2.695 2.428 39 . 34581 T0N H72 H72 H72 H13 . H . . N 0 . . . 1 no no . . . . -11.507 . -2.796 . 5.754 . -6.609 2.425 1.226 40 . 34581 T0N H71 H71 H71 H14 . H . . N 0 . . . 1 no no . . . . -9.757 . -3.163 . 5.577 . -6.226 1.161 2.419 41 . 34581 T0N H4 H4 H4 H15 . H . . N 0 . . . 1 no no . . . . -9.346 . -4.509 . 13.589 . 2.237 0.637 0.943 42 . 34581 T0N H5 H5 H5 H16 . H . . N 0 . . . 1 no no . . . . -7.023 . -4.213 . 13.103 . 4.301 1.116 -1.043 43 . 34581 T0N H12 H12 H12 H19 . H . . N 0 . . . 1 no no . . . . -6.507 . -5.442 . 16.646 . 2.034 4.071 -1.601 44 . 34581 T0N H11 H11 H11 H20 . H . . N 0 . . . 1 no no . . . . -5.466 . -4.161 . 15.937 . 1.651 3.687 0.106 45 . 34581 T0N H23 H23 H23 H21 . H . . N 0 . . . 1 no no . . . . -8.088 . -3.465 . 16.714 . 0.874 1.747 0.367 46 . 34581 T0N H21 H21 H21 H22 . H . . N 0 . . . 1 no no . . . . -8.937 . -3.047 . 15.187 . 0.400 1.540 -1.336 47 . 34581 T0N H22 H22 H22 H23 . H . . N 0 . . . 1 no no . . . . -9.208 . -4.647 . 15.956 . 1.385 0.296 -0.529 48 . 34581 T0N H33 H33 H33 H24 . H . . N 0 . . . 1 no no . . . . -5.761 . -7.886 . 12.952 . 4.148 1.802 2.338 49 . 34581 T0N H31 H31 H31 H25 . H . . N 0 . . . 1 no no . . . . -7.476 . -7.852 . 13.483 . 4.137 3.581 2.293 50 . 34581 T0N H32 H32 H32 H26 . H . . N 0 . . . 1 no no . . . . -7.015 . -7.155 . 11.893 . 2.677 2.671 1.837 51 . 34581 T0N H42 H42 H42 H27 . H . . N 0 . . . 1 no no . . . . -5.548 . -6.984 . 15.215 . 3.805 4.737 0.340 52 . 34581 T0N H41 H41 H41 H28 . H . . N 0 . . . 1 no no . . . . -4.559 . -5.689 . 14.459 . 4.409 4.032 -1.197 53 . 34581 T0N OP2 OP2 OP2 O7 . O . . N 0 . . . 1 no yes . . . . . . . . . . 3.504 -2.724 -0.825 54 . 34581 T0N H7 H7 H7 H29 . H . . N 0 . . . 1 no no . . . . . . . . . . 3.303 -0.562 -1.462 55 . 34581 T0N H8 H8 H8 H30 . H . . N 0 . . . 1 no no . . . . . . . . . . 3.106 -2.802 -1.703 56 . 34581 T0N 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 O4 C4 no N 1 . 34581 T0N 2 . SING C4 N3 no N 2 . 34581 T0N 3 . SING C4 C5 no N 3 . 34581 T0N 4 . SING C7 C5 no N 4 . 34581 T0N 5 . SING N3 C2 no N 5 . 34581 T0N 6 . DOUB C5 C6 no N 6 . 34581 T0N 7 . DOUB C2 O2 no N 7 . 34581 T0N 8 . SING C2 N1 no N 8 . 34581 T0N 9 . SING C6 N1 no N 9 . 34581 T0N 10 . SING N1 C1' no N 10 . 34581 T0N 11 . SING C1' O4' no N 11 . 34581 T0N 12 . SING C1' C2' no N 12 . 34581 T0N 13 . SING O4' C4' no N 13 . 34581 T0N 14 . SING OP1 P no N 14 . 34581 T0N 15 . SING C2' C3' no N 15 . 34581 T0N 16 . SING O5' P no N 16 . 34581 T0N 17 . SING O5' C5' no N 17 . 34581 T0N 18 . SING P NP no N 18 . 34581 T0N 19 . SING C4' C5' no N 19 . 34581 T0N 20 . SING C4' C3' no N 20 . 34581 T0N 21 . SING C3' O3' no N 21 . 34581 T0N 22 . SING C33 NC2 no N 22 . 34581 T0N 23 . SING NP CN no N 23 . 34581 T0N 24 . SING NC2 CN no N 24 . 34581 T0N 25 . SING NC2 C34 no N 25 . 34581 T0N 26 . SING CN NC1 no N 26 . 34581 T0N 27 . SING C34 C31 no N 27 . 34581 T0N 28 . SING NC1 C31 no N 28 . 34581 T0N 29 . SING NC1 C32 no N 29 . 34581 T0N 30 . SING OP1 H1 no N 30 . 34581 T0N 31 . SING C6 H6 no N 31 . 34581 T0N 32 . SING N3 H3 no N 32 . 34581 T0N 33 . SING C1' H1' no N 33 . 34581 T0N 34 . SING C2' H2' no N 34 . 34581 T0N 35 . SING C2' H2'' no N 35 . 34581 T0N 36 . SING C3' H3' no N 36 . 34581 T0N 37 . SING O3' H2 no N 37 . 34581 T0N 38 . SING C4' H4' no N 38 . 34581 T0N 39 . SING C5' H5' no N 39 . 34581 T0N 40 . SING C5' H5'' no N 40 . 34581 T0N 41 . SING C7 H73 no N 41 . 34581 T0N 42 . SING C7 H72 no N 42 . 34581 T0N 43 . SING C7 H71 no N 43 . 34581 T0N 44 . SING NP H4 no N 44 . 34581 T0N 45 . SING CN H5 no N 45 . 34581 T0N 46 . SING C31 H12 no N 46 . 34581 T0N 47 . SING C31 H11 no N 47 . 34581 T0N 48 . SING C32 H23 no N 48 . 34581 T0N 49 . SING C32 H21 no N 49 . 34581 T0N 50 . SING C32 H22 no N 50 . 34581 T0N 51 . SING C33 H33 no N 51 . 34581 T0N 52 . SING C33 H31 no N 52 . 34581 T0N 53 . SING C33 H32 no N 53 . 34581 T0N 54 . SING C34 H42 no N 54 . 34581 T0N 55 . SING C34 H41 no N 55 . 34581 T0N 56 . SING P OP2 no N 56 . 34581 T0N 57 . SING P H7 no N 57 . 34581 T0N 58 . SING OP2 H8 no N 58 . 34581 T0N stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34581 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1 mM NA-H DNA (5'-D(*CP*AP*CP*GP*CP*CP*GP*CP*TP*G)-3'), 1 mM NA-H (DC)(DA)(DG)(DC)(DG)(DG)(DC)(DG)(RGT)(DG), 10 mM sodium phosphate, 100 mM sodium chloride, 1 mM EDTA, 100% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 "DNA (5'-D(*CP*AP*CP*GP*CP*CP*GP*CP*TP*G)-3')" NA-H . . 1 $entity_1 . . 1 . . mM 0.05 . . . 34581 1 2 (DC)(DA)(DG)(DC)(DG)(DG)(DC)(DG)(RGT)(DG) NA-H . . 2 $entity_2 . . 1 . . mM 0.05 . . . 34581 1 3 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM 0.5 . . . 34581 1 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM 5 . . . 34581 1 5 EDTA 'natural abundance' . . . . . . 1 . . mM 0.05 . . . 34581 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34581 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1 mM NA-H DNA (5'-D(*CP*AP*CP*GP*CP*CP*GP*CP*TP*G)-3'), 1 mM NA-H (DC)(DA)(DG)(DC)(DG)(DG)(DC)(DG)(RGT)(DG), 10 mM sodium phosphate, 100 mM sodium chloride, 1 mM EDTA, 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 "DNA (5'-D(*CP*AP*CP*GP*CP*CP*GP*CP*TP*G)-3')" NA-H . . 1 $entity_1 . . 1 . . mM 0.05 . . . 34581 2 2 (DC)(DA)(DG)(DC)(DG)(DG)(DC)(DG)(RGT)(DG) NA-H . . 2 $entity_2 . . 1 . . mM 0.05 . . . 34581 2 3 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM 0.5 . . . 34581 2 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM 5 . . . 34581 2 5 EDTA 'natural abundance' . . . . . . 1 . . mM 0.05 . . . 34581 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 34581 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 111 5.5 mM 34581 1 pH 7.2 . pH 34581 1 pressure 1 . atm 34581 1 temperature 278.65 0.1 K 34581 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 34581 _Sample_condition_list.ID 2 _Sample_condition_list.Name . _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' 111 5.5 M 34581 2 pH 7.2 . pH 34581 2 pressure 1 . atm 34581 2 temperature 303.65 0.1 K 34581 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34581 _Software.ID 1 _Software.Type . _Software.Name Amber _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 34581 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34581 1 'structure calculation' . 34581 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34581 _Software.ID 2 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.4.2 _Software.DOI . _Software.Details ; Wim F. Vranken, Wayne Boucher, Tim J. Stevens, Rasmus H. Fogh, Anne Pajon, Miguel Llinas, Eldon L. Ulrich, John L. Markley, John Ionides and Ernest D. Laue. ; loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CcpNmr . . 34581 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34581 2 'peak picking' . 34581 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 34581 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 34581 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AVIII . 600 . . . 34581 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 34581 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34581 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34581 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34581 1 4 '2D 31P-1H HETCOR' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34581 1 5 '2D 1H-13C HMBC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34581 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 34581 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 34581 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34581 1 P 31 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.40480742 . . . . . 34581 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 34581 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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' . . . 34581 1 2 '2D 1H-1H NOESY' . . . 34581 1 3 '2D 1H-1H TOCSY' . . . 34581 1 4 '2D 31P-1H HETCOR' . . . 34581 1 5 '2D 1H-13C HMBC' . . . 34581 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 DC H1' H 1 5.665 0.000 . 1 . . . . A 1 DC H1' . 34581 1 2 . 1 . 1 1 1 DC H2' H 1 1.903 0.001 . 1 . . . . A 1 DC H2' . 34581 1 3 . 1 . 1 1 1 DC H2'' H 1 2.365 0.001 . 1 . . . . A 1 DC H2'' . 34581 1 4 . 1 . 1 1 1 DC H3' H 1 4.704 0.003 . 1 . . . . A 1 DC H3' . 34581 1 5 . 1 . 1 1 1 DC H4' H 1 4.059 0.000 . 1 . . . . A 1 DC H4' . 34581 1 6 . 1 . 1 1 1 DC H5 H 1 5.961 0.001 . 1 . . . . A 1 DC H5 . 34581 1 7 . 1 . 1 1 1 DC H5' H 1 3.718 0.000 . 1 . . . . A 1 DC H5' . 34581 1 8 . 1 . 1 1 1 DC H5'' H 1 3.718 0.000 . 1 . . . . A 1 DC H5'' . 34581 1 9 . 1 . 1 1 1 DC H6 H 1 7.675 0.001 . 1 . . . . A 1 DC H6 . 34581 1 10 . 1 . 1 2 2 DA H1' H 1 6.202 0.004 . 1 . . . . A 2 DA H1' . 34581 1 11 . 1 . 1 2 2 DA H2 H 1 7.956 0.000 . 1 . . . . A 2 DA H2 . 34581 1 12 . 1 . 1 2 2 DA H2' H 1 2.773 0.002 . 1 . . . . A 2 DA H2' . 34581 1 13 . 1 . 1 2 2 DA H2'' H 1 2.873 0.000 . 1 . . . . A 2 DA H2'' . 34581 1 14 . 1 . 1 2 2 DA H3' H 1 5.022 0.001 . 1 . . . . A 2 DA H3' . 34581 1 15 . 1 . 1 2 2 DA H4' H 1 4.399 0.001 . 1 . . . . A 2 DA H4' . 34581 1 16 . 1 . 1 2 2 DA H5' H 1 3.990 0.000 . 2 . . . . A 2 DA H5' . 34581 1 17 . 1 . 1 2 2 DA H5'' H 1 4.126 0.000 . 2 . . . . A 2 DA H5'' . 34581 1 18 . 1 . 1 2 2 DA H8 H 1 8.354 0.000 . 1 . . . . A 2 DA H8 . 34581 1 19 . 1 . 1 2 2 DA P P 31 -1.038 0.000 . 1 . . . . A 2 DA P . 34581 1 20 . 1 . 1 3 3 DC H1' H 1 5.600 0.001 . 1 . . . . A 3 DC H1' . 34581 1 21 . 1 . 1 3 3 DC H2' H 1 1.999 0.001 . 1 . . . . A 3 DC H2' . 34581 1 22 . 1 . 1 3 3 DC H2'' H 1 2.357 0.002 . 1 . . . . A 3 DC H2'' . 34581 1 23 . 1 . 1 3 3 DC H3' H 1 4.814 0.002 . 1 . . . . A 3 DC H3' . 34581 1 24 . 1 . 1 3 3 DC H4' H 1 4.177 0.002 . 1 . . . . A 3 DC H4' . 34581 1 25 . 1 . 1 3 3 DC H5 H 1 5.362 0.001 . 1 . . . . A 3 DC H5 . 34581 1 26 . 1 . 1 3 3 DC H6 H 1 7.309 0.000 . 1 . . . . A 3 DC H6 . 34581 1 27 . 1 . 1 3 3 DC P P 31 -1.204 0.000 . 1 . . . . A 3 DC P . 34581 1 28 . 1 . 1 4 4 DG H1' H 1 5.898 0.002 . 1 . . . . A 4 DG H1' . 34581 1 29 . 1 . 1 4 4 DG H2' H 1 2.627 0.002 . 1 . . . . A 4 DG H2' . 34581 1 30 . 1 . 1 4 4 DG H2'' H 1 2.719 0.001 . 1 . . . . A 4 DG H2'' . 34581 1 31 . 1 . 1 4 4 DG H3' H 1 4.976 0.001 . 1 . . . . A 4 DG H3' . 34581 1 32 . 1 . 1 4 4 DG H4' H 1 4.376 0.001 . 1 . . . . A 4 DG H4' . 34581 1 33 . 1 . 1 4 4 DG H8 H 1 7.852 0.000 . 1 . . . . A 4 DG H8 . 34581 1 34 . 1 . 1 4 4 DG P P 31 -0.925 0.001 . 1 . . . . A 4 DG P . 34581 1 35 . 1 . 1 5 5 DC H1' H 1 5.936 0.000 . 1 . . . . A 5 DC H1' . 34581 1 36 . 1 . 1 5 5 DC H2' H 1 2.055 0.002 . 1 . . . . A 5 DC H2' . 34581 1 37 . 1 . 1 5 5 DC H2'' H 1 2.443 0.001 . 1 . . . . A 5 DC H2'' . 34581 1 38 . 1 . 1 5 5 DC H3' H 1 4.809 0.000 . 1 . . . . A 5 DC H3' . 34581 1 39 . 1 . 1 5 5 DC H4' H 1 4.207 0.000 . 1 . . . . A 5 DC H4' . 34581 1 40 . 1 . 1 5 5 DC H5 H 1 5.301 0.001 . 1 . . . . A 5 DC H5 . 34581 1 41 . 1 . 1 5 5 DC H6 H 1 7.337 0.000 . 1 . . . . A 5 DC H6 . 34581 1 42 . 1 . 1 5 5 DC P P 31 -1.051 0.000 . 1 . . . . A 5 DC P . 34581 1 43 . 1 . 1 6 6 DC H1' H 1 5.551 0.001 . 1 . . . . A 6 DC H1' . 34581 1 44 . 1 . 1 6 6 DC H2' H 1 2.052 0.000 . 1 . . . . A 6 DC H2' . 34581 1 45 . 1 . 1 6 6 DC H2'' H 1 2.390 0.001 . 1 . . . . A 6 DC H2'' . 34581 1 46 . 1 . 1 6 6 DC H3' H 1 4.828 0.001 . 1 . . . . A 6 DC H3' . 34581 1 47 . 1 . 1 6 6 DC H4' H 1 4.097 0.000 . 1 . . . . A 6 DC H4' . 34581 1 48 . 1 . 1 6 6 DC H5 H 1 5.547 0.001 . 1 . . . . A 6 DC H5 . 34581 1 49 . 1 . 1 6 6 DC H6 H 1 7.412 0.000 . 1 . . . . A 6 DC H6 . 34581 1 50 . 1 . 1 7 7 DG H1' H 1 5.929 0.001 . 1 . . . . A 7 DG H1' . 34581 1 51 . 1 . 1 7 7 DG H2' H 1 2.679 0.000 . 1 . . . . A 7 DG H2' . 34581 1 52 . 1 . 1 7 7 DG H2'' H 1 2.735 0.003 . 1 . . . . A 7 DG H2'' . 34581 1 53 . 1 . 1 7 7 DG H3' H 1 4.987 0.001 . 1 . . . . A 7 DG H3' . 34581 1 54 . 1 . 1 7 7 DG H4' H 1 4.381 0.000 . 1 . . . . A 7 DG H4' . 34581 1 55 . 1 . 1 7 7 DG H8 H 1 7.912 0.000 . 1 . . . . A 7 DG H8 . 34581 1 56 . 1 . 1 7 7 DG P P 31 -0.923 0.000 . 1 . . . . A 7 DG P . 34581 1 57 . 1 . 1 8 8 DC H1' H 1 5.946 0.001 . 1 . . . . A 8 DC H1' . 34581 1 58 . 1 . 1 8 8 DC H2' H 1 2.004 0.001 . 1 . . . . A 8 DC H2' . 34581 1 59 . 1 . 1 8 8 DC H2'' H 1 2.449 0.002 . 1 . . . . A 8 DC H2'' . 34581 1 60 . 1 . 1 8 8 DC H3' H 1 4.765 0.002 . 1 . . . . A 8 DC H3' . 34581 1 61 . 1 . 1 8 8 DC H4' H 1 4.193 0.001 . 1 . . . . A 8 DC H4' . 34581 1 62 . 1 . 1 8 8 DC H5 H 1 5.383 0.001 . 1 . . . . A 8 DC H5 . 34581 1 63 . 1 . 1 8 8 DC H6 H 1 7.402 0.001 . 1 . . . . A 8 DC H6 . 34581 1 64 . 1 . 1 8 8 DC P P 31 -1.145 0.000 . 1 . . . . A 8 DC P . 34581 1 65 . 1 . 1 9 9 DT H1' H 1 5.854 0.001 . 1 . . . . A 9 DT H1' . 34581 1 66 . 1 . 1 9 9 DT H2' H 1 1.979 0.001 . 1 . . . . A 9 DT H2' . 34581 1 67 . 1 . 1 9 9 DT H2'' H 1 2.364 0.001 . 1 . . . . A 9 DT H2'' . 34581 1 68 . 1 . 1 9 9 DT H3' H 1 4.853 0.001 . 1 . . . . A 9 DT H3' . 34581 1 69 . 1 . 1 9 9 DT H4' H 1 4.115 0.001 . 1 . . . . A 9 DT H4' . 34581 1 70 . 1 . 1 9 9 DT H6 H 1 7.338 0.000 . 1 . . . . A 9 DT H6 . 34581 1 71 . 1 . 1 9 9 DT H71 H 1 1.706 0.001 . 1 . . . . A 9 DT H71 . 34581 1 72 . 1 . 1 9 9 DT H72 H 1 1.706 0.001 . 1 . . . . A 9 DT H72 . 34581 1 73 . 1 . 1 9 9 DT H73 H 1 1.706 0.001 . 1 . . . . A 9 DT H73 . 34581 1 74 . 1 . 1 9 9 DT P P 31 -1.272 0.002 . 1 . . . . A 9 DT P . 34581 1 75 . 1 . 1 10 10 DG H1' H 1 6.173 0.001 . 1 . . . . A 10 DG H1' . 34581 1 76 . 1 . 1 10 10 DG H2' H 1 2.633 0.000 . 1 . . . . A 10 DG H2' . 34581 1 77 . 1 . 1 10 10 DG H2'' H 1 2.383 0.000 . 1 . . . . A 10 DG H2'' . 34581 1 78 . 1 . 1 10 10 DG H3' H 1 4.700 0.000 . 1 . . . . A 10 DG H3' . 34581 1 79 . 1 . 1 10 10 DG H4' H 1 4.178 0.001 . 1 . . . . A 10 DG H4' . 34581 1 80 . 1 . 1 10 10 DG H8 H 1 7.939 0.000 . 1 . . . . A 10 DG H8 . 34581 1 81 . 1 . 1 10 10 DG P P 31 -1.009 0.000 . 1 . . . . A 10 DG P . 34581 1 82 . 2 . 2 1 1 DC H1' H 1 5.628 0.001 . 1 . . . . B 11 DC H1' . 34581 1 83 . 2 . 2 1 1 DC H2' H 1 1.848 0.001 . 1 . . . . B 11 DC H2' . 34581 1 84 . 2 . 2 1 1 DC H2'' H 1 2.324 0.001 . 1 . . . . B 11 DC H2'' . 34581 1 85 . 2 . 2 1 1 DC H3' H 1 4.689 0.003 . 1 . . . . B 11 DC H3' . 34581 1 86 . 2 . 2 1 1 DC H4' H 1 4.041 0.000 . 1 . . . . B 11 DC H4' . 34581 1 87 . 2 . 2 1 1 DC H5 H 1 5.950 0.001 . 1 . . . . B 11 DC H5 . 34581 1 88 . 2 . 2 1 1 DC H5' H 1 3.704 0.000 . 1 . . . . B 11 DC H5' . 34581 1 89 . 2 . 2 1 1 DC H5'' H 1 3.704 0.000 . 1 . . . . B 11 DC H5'' . 34581 1 90 . 2 . 2 1 1 DC H6 H 1 7.652 0.001 . 1 . . . . B 11 DC H6 . 34581 1 91 . 2 . 2 2 2 DA H1' H 1 5.965 0.002 . 1 . . . . B 12 DA H1' . 34581 1 92 . 2 . 2 2 2 DA H2 H 1 7.827 0.000 . 1 . . . . B 12 DA H2 . 34581 1 93 . 2 . 2 2 2 DA H2' H 1 2.791 0.003 . 1 . . . . B 12 DA H2' . 34581 1 94 . 2 . 2 2 2 DA H2'' H 1 2.900 0.001 . 1 . . . . B 12 DA H2'' . 34581 1 95 . 2 . 2 2 2 DA H3' H 1 5.030 0.001 . 1 . . . . B 12 DA H3' . 34581 1 96 . 2 . 2 2 2 DA H4' H 1 4.372 0.001 . 1 . . . . B 12 DA H4' . 34581 1 97 . 2 . 2 2 2 DA H5' H 1 3.971 0.000 . 2 . . . . B 12 DA H5' . 34581 1 98 . 2 . 2 2 2 DA H5'' H 1 4.107 0.000 . 2 . . . . B 12 DA H5'' . 34581 1 99 . 2 . 2 2 2 DA H8 H 1 8.273 0.000 . 1 . . . . B 12 DA H8 . 34581 1 100 . 2 . 2 2 2 DA P P 31 -1.001 0.001 . 1 . . . . B 12 DA P . 34581 1 101 . 2 . 2 3 3 DG H1' H 1 5.786 0.001 . 1 . . . . B 13 DG H1' . 34581 1 102 . 2 . 2 3 3 DG H2' H 1 2.541 0.000 . 1 . . . . B 13 DG H2' . 34581 1 103 . 2 . 2 3 3 DG H2'' H 1 2.649 0.001 . 1 . . . . B 13 DG H2'' . 34581 1 104 . 2 . 2 3 3 DG H3' H 1 4.976 0.001 . 1 . . . . B 13 DG H3' . 34581 1 105 . 2 . 2 3 3 DG H4' H 1 4.395 0.000 . 1 . . . . B 13 DG H4' . 34581 1 106 . 2 . 2 3 3 DG H8 H 1 7.727 0.001 . 1 . . . . B 13 DG H8 . 34581 1 107 . 2 . 2 3 3 DG P P 31 -1.148 0.001 . 1 . . . . B 13 DG P . 34581 1 108 . 2 . 2 4 4 DC H1' H 1 5.682 0.000 . 1 . . . . B 14 DC H1' . 34581 1 109 . 2 . 2 4 4 DC H2' H 1 1.830 0.001 . 1 . . . . B 14 DC H2' . 34581 1 110 . 2 . 2 4 4 DC H2'' H 1 2.319 0.001 . 1 . . . . B 14 DC H2'' . 34581 1 111 . 2 . 2 4 4 DC H3' H 1 4.807 0.001 . 1 . . . . B 14 DC H3' . 34581 1 112 . 2 . 2 4 4 DC H4' H 1 4.144 0.000 . 1 . . . . B 14 DC H4' . 34581 1 113 . 2 . 2 4 4 DC H5 H 1 5.242 0.001 . 1 . . . . B 14 DC H5 . 34581 1 114 . 2 . 2 4 4 DC H5' H 1 4.135 0.000 . 2 . . . . B 14 DC H5' . 34581 1 115 . 2 . 2 4 4 DC H5'' H 1 4.205 0.000 . 2 . . . . B 14 DC H5'' . 34581 1 116 . 2 . 2 4 4 DC H6 H 1 7.224 0.000 . 1 . . . . B 14 DC H6 . 34581 1 117 . 2 . 2 4 4 DC P P 31 -1.201 0.000 . 1 . . . . B 14 DC P . 34581 1 118 . 2 . 2 5 5 DG H1' H 1 5.612 0.000 . 1 . . . . B 15 DG H1' . 34581 1 119 . 2 . 2 5 5 DG H2' H 1 2.656 0.001 . 1 . . . . B 15 DG H2' . 34581 1 120 . 2 . 2 5 5 DG H2'' H 1 2.746 0.001 . 1 . . . . B 15 DG H2'' . 34581 1 121 . 2 . 2 5 5 DG H3' H 1 4.974 0.002 . 1 . . . . B 15 DG H3' . 34581 1 122 . 2 . 2 5 5 DG H4' H 1 4.322 0.001 . 1 . . . . B 15 DG H4' . 34581 1 123 . 2 . 2 5 5 DG H5' H 1 4.082 0.000 . 2 . . . . B 15 DG H5' . 34581 1 124 . 2 . 2 5 5 DG H5'' H 1 3.985 0.000 . 2 . . . . B 15 DG H5'' . 34581 1 125 . 2 . 2 5 5 DG H8 H 1 7.817 0.000 . 1 . . . . B 15 DG H8 . 34581 1 126 . 2 . 2 5 5 DG P P 31 -1.117 0.000 . 1 . . . . B 15 DG P . 34581 1 127 . 2 . 2 6 6 DG H1' H 1 5.866 0.001 . 1 . . . . B 16 DG H1' . 34581 1 128 . 2 . 2 6 6 DG H2' H 1 2.552 0.001 . 1 . . . . B 16 DG H2' . 34581 1 129 . 2 . 2 6 6 DG H2'' H 1 2.709 0.000 . 1 . . . . B 16 DG H2'' . 34581 1 130 . 2 . 2 6 6 DG H3' H 1 4.972 0.001 . 1 . . . . B 16 DG H3' . 34581 1 131 . 2 . 2 6 6 DG H4' H 1 4.392 0.000 . 1 . . . . B 16 DG H4' . 34581 1 132 . 2 . 2 6 6 DG H8 H 1 7.727 0.000 . 1 . . . . B 16 DG H8 . 34581 1 133 . 2 . 2 6 6 DG P P 31 -1.057 0.000 . 1 . . . . B 16 DG P . 34581 1 134 . 2 . 2 7 7 DC H1' H 1 5.708 0.000 . 1 . . . . B 17 DC H1' . 34581 1 135 . 2 . 2 7 7 DC H2' H 1 1.996 0.002 . 1 . . . . B 17 DC H2' . 34581 1 136 . 2 . 2 7 7 DC H2'' H 1 2.362 0.002 . 1 . . . . B 17 DC H2'' . 34581 1 137 . 2 . 2 7 7 DC H3' H 1 4.813 0.001 . 1 . . . . B 17 DC H3' . 34581 1 138 . 2 . 2 7 7 DC H4' H 1 4.151 0.001 . 1 . . . . B 17 DC H4' . 34581 1 139 . 2 . 2 7 7 DC H5 H 1 5.276 0.001 . 1 . . . . B 17 DC H5 . 34581 1 140 . 2 . 2 7 7 DC H6 H 1 7.255 0.000 . 1 . . . . B 17 DC H6 . 34581 1 141 . 2 . 2 7 7 DC P P 31 -1.126 0.000 . 1 . . . . B 17 DC P . 34581 1 142 . 2 . 2 8 8 DG H1' H 1 5.916 0.001 . 1 . . . . B 18 DG H1' . 34581 1 143 . 2 . 2 8 8 DG H2' H 1 2.665 0.001 . 1 . . . . B 18 DG H2' . 34581 1 144 . 2 . 2 8 8 DG H2'' H 1 2.665 0.001 . 1 . . . . B 18 DG H2'' . 34581 1 145 . 2 . 2 8 8 DG H3' H 1 5.154 0.002 . 1 . . . . B 18 DG H3' . 34581 1 146 . 2 . 2 8 8 DG H4' H 1 4.387 0.001 . 1 . . . . B 18 DG H4' . 34581 1 147 . 2 . 2 8 8 DG H8 H 1 7.887 0.000 . 1 . . . . B 18 DG H8 . 34581 1 148 . 2 . 2 8 8 DG P P 31 -1.282 0.001 . 1 . . . . B 18 DG P . 34581 1 149 . 2 . 2 9 9 T0N H1' H 1 5.930 0.001 . 1 . . . . B 19 T0N H1' . 34581 1 150 . 2 . 2 9 9 T0N H2' H 1 1.775 0.001 . 1 . . . . B 19 T0N H2' . 34581 1 151 . 2 . 2 9 9 T0N H2'' H 1 2.352 0.000 . 1 . . . . B 19 T0N H2'' . 34581 1 152 . 2 . 2 9 9 T0N H3' H 1 4.809 0.001 . 1 . . . . B 19 T0N H3' . 34581 1 153 . 2 . 2 9 9 T0N H4' H 1 4.196 0.001 . 1 . . . . B 19 T0N H4' . 34581 1 154 . 2 . 2 9 9 T0N H5' H 1 4.240 0.000 . 2 . . . . B 19 T0N H5' . 34581 1 155 . 2 . 2 9 9 T0N H5'' H 1 4.375 0.000 . 2 . . . . B 19 T0N H5'' . 34581 1 156 . 2 . 2 9 9 T0N H6 H 1 7.088 0.000 . 1 . . . . B 19 T0N H6 . 34581 1 157 . 2 . 2 9 9 T0N H21 H 1 2.982 0.000 . 1 . . . . B 19 T0N H21 . 34581 1 158 . 2 . 2 9 9 T0N H22 H 1 2.982 0.000 . 1 . . . . B 19 T0N H22 . 34581 1 159 . 2 . 2 9 9 T0N H23 H 1 2.982 0.000 . 1 . . . . B 19 T0N H23 . 34581 1 160 . 2 . 2 9 9 T0N H31 H 1 2.982 0.000 . 1 . . . . B 19 T0N H31 . 34581 1 161 . 2 . 2 9 9 T0N H32 H 1 2.982 0.000 . 1 . . . . B 19 T0N H32 . 34581 1 162 . 2 . 2 9 9 T0N H33 H 1 2.982 0.000 . 1 . . . . B 19 T0N H33 . 34581 1 163 . 2 . 2 9 9 T0N H71 H 1 1.544 0.001 . 1 . . . . B 19 T0N H71 . 34581 1 164 . 2 . 2 9 9 T0N H72 H 1 1.544 0.001 . 1 . . . . B 19 T0N H72 . 34581 1 165 . 2 . 2 9 9 T0N H73 H 1 1.544 0.001 . 1 . . . . B 19 T0N H73 . 34581 1 166 . 2 . 2 9 9 T0N C4 C 13 168.759 0.000 . 1 . . . . B 19 T0N C4 . 34581 1 167 . 2 . 2 9 9 T0N C5 C 13 113.413 0.000 . 1 . . . . B 19 T0N C5 . 34581 1 168 . 2 . 2 9 9 T0N C6 C 13 138.374 0.000 . 1 . . . . B 19 T0N C6 . 34581 1 169 . 2 . 2 9 9 T0N C31 C 13 49.566 0.000 . 1 . . . . B 19 T0N C31 . 34581 1 170 . 2 . 2 9 9 T0N C34 C 13 49.566 0.000 . 1 . . . . B 19 T0N C34 . 34581 1 171 . 2 . 2 9 9 T0N P P 31 -1.806 0.000 . 1 . . . . B 19 T0N P . 34581 1 172 . 2 . 2 9 9 T0N CN C 13 162.296 0.000 . 1 . . . . B 19 T0N CN . 34581 1 173 . 2 . 2 10 10 DG H1' H 1 6.174 0.001 . 1 . . . . B 20 DG H1' . 34581 1 174 . 2 . 2 10 10 DG H2' H 1 2.621 0.000 . 1 . . . . B 20 DG H2' . 34581 1 175 . 2 . 2 10 10 DG H2'' H 1 2.386 0.001 . 1 . . . . B 20 DG H2'' . 34581 1 176 . 2 . 2 10 10 DG H3' H 1 4.699 0.003 . 1 . . . . B 20 DG H3' . 34581 1 177 . 2 . 2 10 10 DG H4' H 1 4.182 0.002 . 1 . . . . B 20 DG H4' . 34581 1 178 . 2 . 2 10 10 DG H8 H 1 7.922 0.000 . 1 . . . . B 20 DG H8 . 34581 1 179 . 2 . 2 10 10 DG P P 31 -1.207 0.000 . 1 . . . . B 20 DG P . 34581 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 34581 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 34581 2 2 '2D 1H-1H NOESY' . . . 34581 2 3 '2D 1H-1H TOCSY' . . . 34581 2 4 '2D 31P-1H HETCOR' . . . 34581 2 5 '2D 1H-13C HMBC' . . . 34581 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 DC H1' H 1 5.607 0.000 . 1 . . . . A 1 DC H1' . 34581 2 2 . 1 . 1 1 1 DC H2' H 1 1.956 0.000 . 1 . . . . A 1 DC H2' . 34581 2 3 . 1 . 1 1 1 DC H2'' H 1 2.385 0.000 . 1 . . . . A 1 DC H2'' . 34581 2 4 . 1 . 1 1 1 DC H3' H 1 4.715 0.000 . 1 . . . . A 1 DC H3' . 34581 2 5 . 1 . 1 1 1 DC H6 H 1 7.693 0.000 . 1 . . . . A 1 DC H6 . 34581 2 6 . 1 . 1 1 1 DC H41 H 1 8.167 0.000 . 1 . . . . A 1 DC H41 . 34581 2 7 . 1 . 1 1 1 DC H42 H 1 7.067 0.000 . 1 . . . . A 1 DC H42 . 34581 2 8 . 1 . 1 2 2 DA H1' H 1 6.198 0.000 . 1 . . . . A 2 DA H1' . 34581 2 9 . 1 . 1 2 2 DA H2 H 1 7.943 0.000 . 1 . . . . A 2 DA H2 . 34581 2 10 . 1 . 1 2 2 DA H2' H 1 2.775 0.000 . 1 . . . . A 2 DA H2' . 34581 2 11 . 1 . 1 2 2 DA H2'' H 1 2.870 0.000 . 1 . . . . A 2 DA H2'' . 34581 2 12 . 1 . 1 2 2 DA H3' H 1 5.016 0.000 . 1 . . . . A 2 DA H3' . 34581 2 13 . 1 . 1 2 2 DA H4' H 1 4.412 0.000 . 1 . . . . A 2 DA H4' . 34581 2 14 . 1 . 1 2 2 DA H5' H 1 3.988 0.000 . 2 . . . . A 2 DA H5' . 34581 2 15 . 1 . 1 2 2 DA H5'' H 1 4.131 0.000 . 2 . . . . A 2 DA H5'' . 34581 2 16 . 1 . 1 2 2 DA H8 H 1 8.377 0.000 . 1 . . . . A 2 DA H8 . 34581 2 17 . 1 . 1 3 3 DC H5 H 1 5.357 0.004 . 1 . . . . A 3 DC H5 . 34581 2 18 . 1 . 1 3 3 DC H6 H 1 7.325 0.000 . 1 . . . . A 3 DC H6 . 34581 2 19 . 1 . 1 3 3 DC H41 H 1 8.223 0.002 . 1 . . . . A 3 DC H41 . 34581 2 20 . 1 . 1 3 3 DC H42 H 1 6.669 0.002 . 1 . . . . A 3 DC H42 . 34581 2 21 . 1 . 1 4 4 DG H1 H 1 12.960 0.001 . 1 . . . . A 4 DG H1 . 34581 2 22 . 1 . 1 5 5 DC H41 H 1 8.195 0.002 . 1 . . . . A 5 DC H41 . 34581 2 23 . 1 . 1 5 5 DC H42 H 1 6.414 0.002 . 1 . . . . A 5 DC H42 . 34581 2 24 . 1 . 1 6 6 DC H41 H 1 8.558 0.000 . 1 . . . . A 6 DC H41 . 34581 2 25 . 1 . 1 6 6 DC H42 H 1 6.848 0.000 . 1 . . . . A 6 DC H42 . 34581 2 26 . 1 . 1 7 7 DG H1 H 1 12.996 0.001 . 1 . . . . A 7 DG H1 . 34581 2 27 . 1 . 1 8 8 DC H5 H 1 5.379 0.000 . 1 . . . . A 8 DC H5 . 34581 2 28 . 1 . 1 8 8 DC H41 H 1 8.275 0.000 . 1 . . . . A 8 DC H41 . 34581 2 29 . 1 . 1 8 8 DC H42 H 1 6.682 0.001 . 1 . . . . A 8 DC H42 . 34581 2 30 . 1 . 1 9 9 DT H3 H 1 14.233 0.001 . 1 . . . . A 9 DT H3 . 34581 2 31 . 2 . 2 1 1 DC H1' H 1 5.558 0.000 . 1 . . . . B 11 DC H1' . 34581 2 32 . 2 . 2 1 1 DC H2' H 1 1.904 0.000 . 1 . . . . B 11 DC H2' . 34581 2 33 . 2 . 2 1 1 DC H2'' H 1 2.344 0.000 . 1 . . . . B 11 DC H2'' . 34581 2 34 . 2 . 2 1 1 DC H3' H 1 4.699 0.000 . 1 . . . . B 11 DC H3' . 34581 2 35 . 2 . 2 1 1 DC H6 H 1 7.666 0.000 . 1 . . . . B 11 DC H6 . 34581 2 36 . 2 . 2 1 1 DC H41 H 1 8.238 0.000 . 1 . . . . B 11 DC H41 . 34581 2 37 . 2 . 2 1 1 DC H42 H 1 7.078 0.000 . 1 . . . . B 11 DC H42 . 34581 2 38 . 2 . 2 2 2 DA H1' H 1 5.960 0.000 . 1 . . . . B 12 DA H1' . 34581 2 39 . 2 . 2 2 2 DA H2 H 1 7.820 0.000 . 1 . . . . B 12 DA H2 . 34581 2 40 . 2 . 2 2 2 DA H2' H 1 2.807 0.000 . 1 . . . . B 12 DA H2' . 34581 2 41 . 2 . 2 2 2 DA H2'' H 1 2.900 0.000 . 1 . . . . B 12 DA H2'' . 34581 2 42 . 2 . 2 2 2 DA H3' H 1 5.033 0.000 . 1 . . . . B 12 DA H3' . 34581 2 43 . 2 . 2 2 2 DA H4' H 1 4.390 0.000 . 1 . . . . B 12 DA H4' . 34581 2 44 . 2 . 2 2 2 DA H5' H 1 3.974 0.000 . 2 . . . . B 12 DA H5' . 34581 2 45 . 2 . 2 2 2 DA H5'' H 1 4.110 0.000 . 2 . . . . B 12 DA H5'' . 34581 2 46 . 2 . 2 2 2 DA H8 H 1 8.300 0.000 . 1 . . . . B 12 DA H8 . 34581 2 47 . 2 . 2 3 3 DG H1 H 1 12.841 0.001 . 1 . . . . B 13 DG H1 . 34581 2 48 . 2 . 2 3 3 DG H8 H 1 7.761 0.000 . 1 . . . . B 13 DG H8 . 34581 2 49 . 2 . 2 4 4 DC H41 H 1 8.277 0.002 . 1 . . . . B 14 DC H41 . 34581 2 50 . 2 . 2 4 4 DC H42 H 1 6.406 0.000 . 1 . . . . B 14 DC H42 . 34581 2 51 . 2 . 2 5 5 DG H1 H 1 13.135 0.002 . 1 . . . . B 15 DG H1 . 34581 2 52 . 2 . 2 6 6 DG H1 H 1 12.972 0.000 . 1 . . . . B 16 DG H1 . 34581 2 53 . 2 . 2 7 7 DC H41 H 1 8.292 0.000 . 1 . . . . B 17 DC H41 . 34581 2 54 . 2 . 2 7 7 DC H42 H 1 6.421 0.000 . 1 . . . . B 17 DC H42 . 34581 2 55 . 2 . 2 8 8 DG H1 H 1 12.856 0.001 . 1 . . . . B 18 DG H1 . 34581 2 56 . 2 . 2 9 9 T0N H3 H 1 14.002 0.001 . 1 . . . . B 19 T0N H3 . 34581 2 stop_ save_