data_34580 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34580 _Entry.Title ; Single modified phosphoryl guanidine DNA duplex, Sp 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. . . 34580 2 A. Shernuykov A. V. . . 34580 3 V. Apukhtina V. S. . . 34580 4 D. Pyshnyi D. V. . . 34580 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 34580 PGO . 34580 duplex . 34580 'phosphoryl guanidine' . 34580 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 34580 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 11 34580 '1H chemical shifts' 258 34580 '31P chemical shifts' 16 34580 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 . 34580 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7B71 'BMRB Entry Tracking System' 34580 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34580 _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 ; Single modified phosphoryl guanidine DNA duplex, Sp 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. . . 34580 1 2 A. Shernuykov A. V. . . 34580 1 3 V. Apukhtina V. S. . . 34580 1 4 D. Pyshnyi D. V. . . 34580 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34580 _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*(SGT)P*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 . . . . . . 34580 1 2 unit_2 2 $entity_2 B B yes . . . . . . 34580 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34580 _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 . 34580 1 2 . DA . 34580 1 3 . DC . 34580 1 4 . DG . 34580 1 5 . DC . 34580 1 6 . DC . 34580 1 7 . DG . 34580 1 8 . DC . 34580 1 9 . DT . 34580 1 10 . DG . 34580 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 34580 1 . DA 2 2 34580 1 . DC 3 3 34580 1 . DG 4 4 34580 1 . DC 5 5 34580 1 . DC 6 6 34580 1 . DG 7 7 34580 1 . DC 8 8 34580 1 . DT 9 9 34580 1 . DG 10 10 34580 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 34580 _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 'Single modified by phosphoryl guanidine moiety (SGT) DNA duplex, Sp diastereomer.' _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 . 34580 2 2 . DA . 34580 2 3 . DG . 34580 2 4 . DC . 34580 2 5 . DG . 34580 2 6 . DG . 34580 2 7 . DC . 34580 2 8 . DG . 34580 2 9 . T0Q . 34580 2 10 . DG . 34580 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 34580 2 . DA 2 2 34580 2 . DG 3 3 34580 2 . DC 4 4 34580 2 . DG 5 5 34580 2 . DG 6 6 34580 2 . DC 7 7 34580 2 . DG 8 8 34580 2 . T0Q 9 9 34580 2 . DG 10 10 34580 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 34580 _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 . . . . . . . . . . . . . 34580 1 2 2 $entity_2 . 32630 'no natural source' . 'synthetic construct' . . . . . synthetic construct . . . . . . . . . . . . . 34580 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 34580 _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' . . . . . . . . . . . . . . . . 34580 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34580 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_T0Q _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_T0Q _Chem_comp.Entry_ID 34580 _Chem_comp.ID T0Q _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 T0Q _Chem_comp.PDB_code T0Q _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 T0Q _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, Sp-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 7B71 _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 34580 T0Q 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 34580 T0Q 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 34580 T0Q CN1CCN(C)C1N[PH](O)(O)OC[CH]2O[CH](C[CH]2O)N3C=C(C)C(=O)NC3=O SMILES CACTVS 3.385 34580 T0Q ; 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 34580 T0Q RVISCMTUUPQDHK-QJPTWQEYSA-N InChIKey InChI 1.03 34580 T0Q 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 34580 T0Q 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 O5' O5' O5' O1 . O . . N 0 . . . 1 no no . . . . -6.063 . 6.499 . 2.915 . 1.097 0.996 -0.630 1 . 34580 T0Q C5' C5' C5' C1 . C . . N 0 . . . 1 no no . . . . -5.210 . 7.602 . 3.205 . 0.179 1.758 0.156 2 . 34580 T0Q C4' C4' C4' C2 . C . . R 0 . . . 1 no no . . . . -3.796 . 7.413 . 2.634 . -1.134 1.924 -0.613 3 . 34580 T0Q O4' O4' O4' O2 . O . . N 0 . . . 1 no no . . . . -3.216 . 6.234 . 3.188 . -1.796 0.650 -0.769 4 . 34580 T0Q C3' C3' C3' C3 . C . . S 0 . . . 1 no no . . . . -3.777 . 7.274 . 1.101 . -2.147 2.759 0.211 5 . 34580 T0Q O3' O3' O3' O3 . O . . N 0 . . . 1 no no . . . . -2.761 . 8.113 . 0.558 . -1.954 4.158 -0.010 6 . 34580 T0Q C2' C2' C2' C4 . C . . N 0 . . . 1 no no . . . . -3.485 . 5.791 . 0.912 . -3.503 2.289 -0.368 7 . 34580 T0Q C1' C1' C1' C5 . C . . R 0 . . . 1 no no . . . . -2.631 . 5.482 . 2.140 . -3.185 0.927 -1.016 8 . 34580 T0Q C5 C5 C5 C6 . C . . N 0 . . . 1 no no . . . . -3.694 . 1.983 . 2.985 . -5.713 -1.731 -0.618 9 . 34580 T0Q C6 C6 C6 C7 . C . . N 0 . . . 1 no no . . . . -3.737 . 3.297 . 2.645 . -4.948 -0.768 -1.174 10 . 34580 T0Q N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . -2.578 . 4.038 . 2.507 . -4.016 -0.117 -0.412 11 . 34580 T0Q C2 C2 C2 C8 . C . . N 0 . . . 1 no no . . . . -1.320 . 3.449 . 2.711 . -3.856 -0.429 0.887 12 . 34580 T0Q N3 N3 N3 N2 . N . . N 0 . . . 1 no no . . . . -1.307 . 2.115 . 3.049 . -4.605 -1.385 1.467 13 . 34580 T0Q C4 C4 C4 C9 . C . . N 0 . . . 1 no no . . . . -2.416 . 1.321 . 3.226 . -5.537 -2.045 0.752 14 . 34580 T0Q P P P P1 . P . . N 0 . . . 1 no no . . . . -7.545 . 6.400 . 3.533 . 2.620 0.738 0.127 15 . 34580 T0Q OP1 OP1 OP1 O4 . O . . N 0 . . . 1 no no . . . . -8.285 . 7.682 . 3.462 . 3.217 2.187 -0.580 16 . 34580 T0Q C7 C7 C7 C10 . C . . N 0 . . . 1 no no . . . . -4.988 . 1.202 . 3.118 . -6.745 -2.458 -1.441 17 . 34580 T0Q O4 O4 O4 O5 . O . . N 0 . . . 1 no no . . . . -2.256 . 0.157 . 3.581 . -6.220 -2.906 1.277 18 . 34580 T0Q O2 O2 O2 O6 . O . . N 0 . . . 1 no no . . . . -0.250 . 4.048 . 2.604 . -3.022 0.162 1.547 19 . 34580 T0Q NP NP NP N3 . N . . N 0 . . . 1 no no . . . . -8.451 . 5.191 . 3.080 . 3.906 -0.208 -0.725 20 . 34580 T0Q CN CN CN C11 . C . . N 0 . . . 1 no no . . . . -7.919 . 4.399 . 2.079 . 4.399 -1.305 0.119 21 . 34580 T0Q NC1 NC1 NC1 N4 . N . . N 0 . . . 1 no no . . . . -8.155 . 3.027 . 2.037 . 5.048 -2.329 -0.722 22 . 34580 T0Q NC2 NC2 NC2 N5 . N . . N 0 . . . 1 no no . . . . -7.495 . 4.832 . 0.811 . 5.408 -0.791 1.070 23 . 34580 T0Q C31 C31 C31 C12 . C . . N 0 . . . 1 no no . . . . -7.409 . 3.682 . -0.112 . 6.409 -1.886 1.181 24 . 34580 T0Q C32 C32 C32 C13 . C . . N 0 . . . 1 no no . . . . -7.860 . 6.139 . 0.214 . 6.029 0.440 0.563 25 . 34580 T0Q C33 C33 C33 C14 . C . . N 0 . . . 1 no no . . . . -8.971 . 2.264 . 3.004 . 4.980 -1.963 -2.143 26 . 34580 T0Q C34 C34 C34 C15 . C . . N 0 . . . 1 no no . . . . -7.891 . 2.472 . 0.704 . 6.454 -2.436 -0.267 27 . 34580 T0Q H5'' H5'' H5'' H1 . H . . N 0 . . . 0 no no . . . . -5.138 . 7.716 . 4.297 . -0.013 1.240 1.095 28 . 34580 T0Q H5' H5' H5' H2 . H . . N 0 . . . 1 no no . . . . -5.648 . 8.512 . 2.770 . 0.605 2.739 0.363 29 . 34580 T0Q H4' H4' H4' H3 . H . . N 0 . . . 1 no no . . . . -3.192 . 8.290 . 2.909 . -0.953 2.384 -1.584 30 . 34580 T0Q H3' H3' H3' H4 . H . . N 0 . . . 1 no no . . . . -4.767 . 7.520 . 0.690 . -2.074 2.522 1.273 31 . 34580 T0Q H1 H1 H1 H5 . H . . N 0 . . . 1 no no . . . . -2.991 . 9.023 . 0.702 . -2.564 4.722 0.484 32 . 34580 T0Q H2'' H2'' H2'' H6 . H . . N 0 . . . 0 no no . . . . -4.411 . 5.198 . 0.909 . -4.238 2.171 0.428 33 . 34580 T0Q H2' H2' H2' H7 . H . . N 0 . . . 1 no no . . . . -2.929 . 5.608 . -0.019 . -3.862 2.993 -1.119 34 . 34580 T0Q H1' H1' H1' H8 . H . . N 0 . . . 1 no no . . . . -1.608 . 5.838 . 1.950 . -3.371 0.974 -2.089 35 . 34580 T0Q H6 H6 H6 H9 . H . . N 0 . . . 1 no no . . . . -4.693 . 3.771 . 2.480 . -5.070 -0.512 -2.216 36 . 34580 T0Q H3 H3 H3 H10 . H . . N 0 . . . 1 no no . . . . -0.413 . 1.685 . 3.177 . -4.476 -1.597 2.405 37 . 34580 T0Q H2 H2 H2 H11 . H . . N 0 . . . 1 no no . . . . -9.150 . 7.570 . 3.838 . 3.393 2.118 -1.529 38 . 34580 T0Q H71 H71 H71 H12 . H . . N 0 . . . 1 no no . . . . -4.762 . 0.162 . 3.397 . -7.259 -3.189 -0.817 39 . 34580 T0Q H73 H73 H73 H13 . H . . N 0 . . . 1 no no . . . . -5.616 . 1.662 . 3.895 . -7.467 -1.742 -1.833 40 . 34580 T0Q H72 H72 H72 H14 . H . . N 0 . . . 1 no no . . . . -5.525 . 1.216 . 2.158 . -6.254 -2.968 -2.270 41 . 34580 T0Q H4 H4 H4 H15 . H . . N 0 . . . 1 no no . . . . -9.320 . 5.562 . 2.752 . 4.663 0.392 -1.016 42 . 34580 T0Q H5 H5 H5 H16 . H . . N 0 . . . 1 no no . . . . -6.912 . 4.327 . 2.515 . 3.569 -1.750 0.668 43 . 34580 T0Q H11 H11 H11 H19 . H . . N 0 . . . 1 no no . . . . -6.372 . 3.533 . -0.447 . 7.382 -1.494 1.478 44 . 34580 T0Q H12 H12 H12 H20 . H . . N 0 . . . 1 no no . . . . -8.057 . 3.840 . -0.987 . 6.069 -2.653 1.878 45 . 34580 T0Q H23 H23 H23 H21 . H . . N 0 . . . 1 no no . . . . -7.890 . 6.907 . 1.001 . 5.279 1.229 0.506 46 . 34580 T0Q H21 H21 H21 H22 . H . . N 0 . . . 1 no no . . . . -7.112 . 6.418 . -0.542 . 6.828 0.748 1.238 47 . 34580 T0Q H22 H22 H22 H23 . H . . N 0 . . . 1 no no . . . . -8.850 . 6.062 . -0.260 . 6.442 0.258 -0.429 48 . 34580 T0Q H31 H31 H31 H24 . H . . N 0 . . . 1 no no . . . . -9.060 . 2.834 . 3.940 . 5.488 -1.011 -2.297 49 . 34580 T0Q H32 H32 H32 H25 . H . . N 0 . . . 1 no no . . . . -9.973 . 2.092 . 2.583 . 5.466 -2.735 -2.740 50 . 34580 T0Q H33 H33 H33 H26 . H . . N 0 . . . 1 no no . . . . -8.488 . 1.297 . 3.208 . 3.937 -1.873 -2.445 51 . 34580 T0Q H42 H42 H42 H27 . H . . N 0 . . . 1 no no . . . . -8.807 . 2.047 . 0.269 . 6.782 -3.475 -0.273 52 . 34580 T0Q H41 H41 H41 H28 . H . . N 0 . . . 1 no no . . . . -7.113 . 1.696 . 0.750 . 7.106 -1.823 -0.890 53 . 34580 T0Q OP2 OP2 OP2 O7 . O . . N 0 . . . 1 no yes . . . . . . . . . . 2.920 1.380 1.695 54 . 34580 T0Q H7 H7 H7 H29 . H . . N 0 . . . 1 no no . . . . . . . . . . 2.109 -0.501 0.732 55 . 34580 T0Q H8 H8 H8 H30 . H . . N 0 . . . 1 no no . . . . . . . . . . 2.682 0.782 2.417 56 . 34580 T0Q stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C31 C34 no N 1 . 34580 T0Q 2 . SING C31 NC2 no N 2 . 34580 T0Q 3 . SING C32 NC2 no N 3 . 34580 T0Q 4 . SING O3' C3' no N 4 . 34580 T0Q 5 . SING C34 NC1 no N 5 . 34580 T0Q 6 . SING NC2 CN no N 6 . 34580 T0Q 7 . SING C2' C3' no N 7 . 34580 T0Q 8 . SING C2' C1' no N 8 . 34580 T0Q 9 . SING C3' C4' no N 9 . 34580 T0Q 10 . SING NC1 CN no N 10 . 34580 T0Q 11 . SING NC1 C33 no N 11 . 34580 T0Q 12 . SING CN NP no N 12 . 34580 T0Q 13 . SING C1' N1 no N 13 . 34580 T0Q 14 . SING C1' O4' no N 14 . 34580 T0Q 15 . SING N1 C6 no N 15 . 34580 T0Q 16 . SING N1 C2 no N 16 . 34580 T0Q 17 . DOUB O2 C2 no N 17 . 34580 T0Q 18 . SING C4' O4' no N 18 . 34580 T0Q 19 . SING C4' C5' no N 19 . 34580 T0Q 20 . DOUB C6 C5 no N 20 . 34580 T0Q 21 . SING C2 N3 no N 21 . 34580 T0Q 22 . SING O5' C5' no N 22 . 34580 T0Q 23 . SING O5' P no N 23 . 34580 T0Q 24 . SING C5 C7 no N 24 . 34580 T0Q 25 . SING C5 C4 no N 25 . 34580 T0Q 26 . SING N3 C4 no N 26 . 34580 T0Q 27 . SING NP P no N 27 . 34580 T0Q 28 . DOUB C4 O4 no N 28 . 34580 T0Q 29 . SING OP1 P no N 29 . 34580 T0Q 30 . SING C5' H5'' no N 30 . 34580 T0Q 31 . SING C5' H5' no N 31 . 34580 T0Q 32 . SING C4' H4' no N 32 . 34580 T0Q 33 . SING C3' H3' no N 33 . 34580 T0Q 34 . SING O3' H1 no N 34 . 34580 T0Q 35 . SING C2' H2'' no N 35 . 34580 T0Q 36 . SING C2' H2' no N 36 . 34580 T0Q 37 . SING C1' H1' no N 37 . 34580 T0Q 38 . SING C6 H6 no N 38 . 34580 T0Q 39 . SING N3 H3 no N 39 . 34580 T0Q 40 . SING OP1 H2 no N 40 . 34580 T0Q 41 . SING C7 H71 no N 41 . 34580 T0Q 42 . SING C7 H73 no N 42 . 34580 T0Q 43 . SING C7 H72 no N 43 . 34580 T0Q 44 . SING NP H4 no N 44 . 34580 T0Q 45 . SING CN H5 no N 45 . 34580 T0Q 46 . SING C31 H11 no N 46 . 34580 T0Q 47 . SING C31 H12 no N 47 . 34580 T0Q 48 . SING C32 H23 no N 48 . 34580 T0Q 49 . SING C32 H21 no N 49 . 34580 T0Q 50 . SING C32 H22 no N 50 . 34580 T0Q 51 . SING C33 H31 no N 51 . 34580 T0Q 52 . SING C33 H32 no N 52 . 34580 T0Q 53 . SING C33 H33 no N 53 . 34580 T0Q 54 . SING C34 H42 no N 54 . 34580 T0Q 55 . SING C34 H41 no N 55 . 34580 T0Q 56 . SING OP2 P no N 56 . 34580 T0Q 57 . SING P H7 no N 57 . 34580 T0Q 58 . SING OP2 H8 no N 58 . 34580 T0Q stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34580 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1.0 mM NA-H DNA (5'-D(*CP*AP*CP*GP*CP*CP*GP*CP*TP*G)-3'), 1.0 mM NA-H DNA (5'-D(*CP*AP*GP*CP*GP*GP*CP*GP*(SGT)P*G)-3'), 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 . . 1.0 . . mM 0.05 . . . 34580 1 2 "DNA (5'-D(*CP*AP*GP*CP*GP*GP*CP*GP*(SGT)P*G)-3')" NA-H . . 2 $entity_2 . . 1.0 . . mM 0.05 . . . 34580 1 3 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM 0.5 . . . 34580 1 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM 5 . . . 34580 1 5 EDTA 'natural abundance' . . . . . . 1 . . mM 0.05 . . . 34580 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34580 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1.0 mM NA-H DNA (5'-D(*CP*AP*CP*GP*CP*CP*GP*CP*TP*G)-3'), 1.0 mM NA-H DNA (5'-D(*CP*AP*GP*CP*GP*GP*CP*GP*(SGT)P*G)-3'), 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 . . 1.0 . . mM 0.05 . . . 34580 2 2 "DNA (5'-D(*CP*AP*GP*CP*GP*GP*CP*GP*(SGT)P*G)-3')" NA-H . . 2 $entity_2 . . 1.0 . . mM 0.05 . . . 34580 2 3 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM 0.5 . . . 34580 2 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM 5 . . . 34580 2 5 EDTA 'natural abundance' . . . . . . 1 . . mM 0.05 . . . 34580 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 34580 _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 34580 1 pH 7.2 . pH 34580 1 pressure 1 . atm 34580 1 temperature 278.75 . K 34580 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 34580 _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 mM 34580 2 pH 7.2 . pH 34580 2 pressure 1 . atm 34580 2 temperature 303.65 . K 34580 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34580 _Software.ID 1 _Software.Type . _Software.Name Amber _Software.Version 16 _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' . . 34580 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34580 1 'structure calculation' . 34580 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34580 _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 . . 34580 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34580 2 'peak picking' . 34580 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 34580 _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 34580 _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 . . . 34580 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 34580 _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 . . . . . . . . . . . . . . . . . 34580 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34580 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34580 1 4 '2D 31P-1H HETCOR' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34580 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34580 1 6 '2D 1H-13C HMBC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34580 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 34580 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details DSS 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 . . . . . 34580 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34580 1 P 31 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.40480742 . . . . . 34580 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 34580 _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' . . . 34580 1 2 '2D 1H-1H NOESY' . . . 34580 1 3 '2D 1H-1H TOCSY' . . . 34580 1 4 '2D 31P-1H HETCOR' . . . 34580 1 5 '2D 1H-13C HSQC' . . . 34580 1 6 '2D 1H-13C HMBC' . . . 34580 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 5.666 0.000 . 1 . . . . A 1 DC H1' . 34580 1 2 . 1 . 1 1 1 DC H2' H 1 1.897 0.002 . 1 . . . . A 1 DC H2' . 34580 1 3 . 1 . 1 1 1 DC H2'' H 1 2.368 0.001 . 1 . . . . A 1 DC H2'' . 34580 1 4 . 1 . 1 1 1 DC H3' H 1 4.704 0.002 . 1 . . . . A 1 DC H3' . 34580 1 5 . 1 . 1 1 1 DC H4' H 1 4.059 0.001 . 1 . . . . A 1 DC H4' . 34580 1 6 . 1 . 1 1 1 DC H5 H 1 5.963 0.000 . 1 . . . . A 1 DC H5 . 34580 1 7 . 1 . 1 1 1 DC H5' H 1 3.722 0.002 . 1 . . . . A 1 DC H5' . 34580 1 8 . 1 . 1 1 1 DC H5'' H 1 3.722 0.002 . 1 . . . . A 1 DC H5'' . 34580 1 9 . 1 . 1 1 1 DC H6 H 1 7.679 0.001 . 1 . . . . A 1 DC H6 . 34580 1 10 . 1 . 1 1 1 DC C4' C 13 88.446 0.000 . 1 . . . . A 1 DC C4' . 34580 1 11 . 1 . 1 2 2 DA H1' H 1 6.206 0.002 . 1 . . . . A 2 DA H1' . 34580 1 12 . 1 . 1 2 2 DA H2 H 1 7.955 0.000 . 1 . . . . A 2 DA H2 . 34580 1 13 . 1 . 1 2 2 DA H2' H 1 2.776 0.002 . 1 . . . . A 2 DA H2' . 34580 1 14 . 1 . 1 2 2 DA H2'' H 1 2.874 0.001 . 1 . . . . A 2 DA H2'' . 34580 1 15 . 1 . 1 2 2 DA H3' H 1 5.020 0.001 . 1 . . . . A 2 DA H3' . 34580 1 16 . 1 . 1 2 2 DA H4' H 1 4.400 0.001 . 1 . . . . A 2 DA H4' . 34580 1 17 . 1 . 1 2 2 DA H5' H 1 3.985 0.002 . 2 . . . . A 2 DA H5' . 34580 1 18 . 1 . 1 2 2 DA H5'' H 1 4.119 0.001 . 2 . . . . A 2 DA H5'' . 34580 1 19 . 1 . 1 2 2 DA H8 H 1 8.355 0.001 . 1 . . . . A 2 DA H8 . 34580 1 20 . 1 . 1 2 2 DA P P 31 -1.038 0.000 . 1 . . . . A 2 DA P . 34580 1 21 . 1 . 1 3 3 DC H1' H 1 5.591 0.001 . 1 . . . . A 3 DC H1' . 34580 1 22 . 1 . 1 3 3 DC H2' H 1 1.973 0.001 . 1 . . . . A 3 DC H2' . 34580 1 23 . 1 . 1 3 3 DC H2'' H 1 2.346 0.001 . 1 . . . . A 3 DC H2'' . 34580 1 24 . 1 . 1 3 3 DC H3' H 1 4.815 0.001 . 1 . . . . A 3 DC H3' . 34580 1 25 . 1 . 1 3 3 DC H4' H 1 4.170 0.002 . 1 . . . . A 3 DC H4' . 34580 1 26 . 1 . 1 3 3 DC H5 H 1 5.342 0.000 . 1 . . . . A 3 DC H5 . 34580 1 27 . 1 . 1 3 3 DC H5' H 1 4.232 0.000 . 2 . . . . A 3 DC H5' . 34580 1 28 . 1 . 1 3 3 DC H5'' H 1 4.163 0.000 . 2 . . . . A 3 DC H5'' . 34580 1 29 . 1 . 1 3 3 DC H6 H 1 7.294 0.001 . 1 . . . . A 3 DC H6 . 34580 1 30 . 1 . 1 3 3 DC P P 31 -1.227 0.000 . 1 . . . . A 3 DC P . 34580 1 31 . 1 . 1 4 4 DG H1' H 1 5.889 0.001 . 1 . . . . A 4 DG H1' . 34580 1 32 . 1 . 1 4 4 DG H2' H 1 2.636 0.001 . 1 . . . . A 4 DG H2' . 34580 1 33 . 1 . 1 4 4 DG H2'' H 1 2.714 0.002 . 1 . . . . A 4 DG H2'' . 34580 1 34 . 1 . 1 4 4 DG H3' H 1 4.977 0.001 . 1 . . . . A 4 DG H3' . 34580 1 35 . 1 . 1 4 4 DG H4' H 1 4.375 0.001 . 1 . . . . A 4 DG H4' . 34580 1 36 . 1 . 1 4 4 DG H8 H 1 7.866 0.000 . 1 . . . . A 4 DG H8 . 34580 1 37 . 1 . 1 4 4 DG P P 31 -0.926 0.000 . 1 . . . . A 4 DG P . 34580 1 38 . 1 . 1 5 5 DC H1' H 1 5.934 0.000 . 1 . . . . A 5 DC H1' . 34580 1 39 . 1 . 1 5 5 DC H2' H 1 2.048 0.002 . 1 . . . . A 5 DC H2' . 34580 1 40 . 1 . 1 5 5 DC H2'' H 1 2.443 0.001 . 1 . . . . A 5 DC H2'' . 34580 1 41 . 1 . 1 5 5 DC H3' H 1 4.808 0.002 . 1 . . . . A 5 DC H3' . 34580 1 42 . 1 . 1 5 5 DC H4' H 1 4.202 0.001 . 1 . . . . A 5 DC H4' . 34580 1 43 . 1 . 1 5 5 DC H5 H 1 5.311 0.001 . 1 . . . . A 5 DC H5 . 34580 1 44 . 1 . 1 5 5 DC H6 H 1 7.336 0.001 . 1 . . . . A 5 DC H6 . 34580 1 45 . 1 . 1 5 5 DC P P 31 -1.188 0.000 . 1 . . . . A 5 DC P . 34580 1 46 . 1 . 1 6 6 DC H1' H 1 5.544 0.001 . 1 . . . . A 6 DC H1' . 34580 1 47 . 1 . 1 6 6 DC H2' H 1 2.048 0.002 . 1 . . . . A 6 DC H2' . 34580 1 48 . 1 . 1 6 6 DC H2'' H 1 2.389 0.000 . 1 . . . . A 6 DC H2'' . 34580 1 49 . 1 . 1 6 6 DC H3' H 1 4.827 0.001 . 1 . . . . A 6 DC H3' . 34580 1 50 . 1 . 1 6 6 DC H4' H 1 4.091 0.001 . 1 . . . . A 6 DC H4' . 34580 1 51 . 1 . 1 6 6 DC H5 H 1 5.547 0.001 . 1 . . . . A 6 DC H5 . 34580 1 52 . 1 . 1 6 6 DC H6 H 1 7.410 0.000 . 1 . . . . A 6 DC H6 . 34580 1 53 . 1 . 1 6 6 DC P P 31 -1.123 0.000 . 1 . . . . A 6 DC P . 34580 1 54 . 1 . 1 7 7 DG H1' H 1 5.926 0.002 . 1 . . . . A 7 DG H1' . 34580 1 55 . 1 . 1 7 7 DG H2' H 1 2.677 0.001 . 1 . . . . A 7 DG H2' . 34580 1 56 . 1 . 1 7 7 DG H2'' H 1 2.735 0.000 . 1 . . . . A 7 DG H2'' . 34580 1 57 . 1 . 1 7 7 DG H3' H 1 4.985 0.001 . 1 . . . . A 7 DG H3' . 34580 1 58 . 1 . 1 7 7 DG H4' H 1 4.378 0.000 . 1 . . . . A 7 DG H4' . 34580 1 59 . 1 . 1 7 7 DG H8 H 1 7.910 0.001 . 1 . . . . A 7 DG H8 . 34580 1 60 . 1 . 1 7 7 DG P P 31 -0.926 0.001 . 1 . . . . A 7 DG P . 34580 1 61 . 1 . 1 8 8 DC H1' H 1 5.945 0.002 . 1 . . . . A 8 DC H1' . 34580 1 62 . 1 . 1 8 8 DC H2' H 1 2.004 0.001 . 1 . . . . A 8 DC H2' . 34580 1 63 . 1 . 1 8 8 DC H2'' H 1 2.451 0.003 . 1 . . . . A 8 DC H2'' . 34580 1 64 . 1 . 1 8 8 DC H3' H 1 4.763 0.002 . 1 . . . . A 8 DC H3' . 34580 1 65 . 1 . 1 8 8 DC H4' H 1 4.193 0.002 . 1 . . . . A 8 DC H4' . 34580 1 66 . 1 . 1 8 8 DC H5 H 1 5.381 0.000 . 1 . . . . A 8 DC H5 . 34580 1 67 . 1 . 1 8 8 DC H5' H 1 4.141 0.001 . 2 . . . . A 8 DC H5' . 34580 1 68 . 1 . 1 8 8 DC H5'' H 1 4.263 0.001 . 2 . . . . A 8 DC H5'' . 34580 1 69 . 1 . 1 8 8 DC H6 H 1 7.401 0.001 . 1 . . . . A 8 DC H6 . 34580 1 70 . 1 . 1 8 8 DC P P 31 -1.146 0.000 . 1 . . . . A 8 DC P . 34580 1 71 . 1 . 1 9 9 DT H1' H 1 5.853 0.000 . 1 . . . . A 9 DT H1' . 34580 1 72 . 1 . 1 9 9 DT H2' H 1 1.980 0.002 . 1 . . . . A 9 DT H2' . 34580 1 73 . 1 . 1 9 9 DT H2'' H 1 2.363 0.000 . 1 . . . . A 9 DT H2'' . 34580 1 74 . 1 . 1 9 9 DT H3' H 1 4.850 0.001 . 1 . . . . A 9 DT H3' . 34580 1 75 . 1 . 1 9 9 DT H4' H 1 4.119 0.002 . 1 . . . . A 9 DT H4' . 34580 1 76 . 1 . 1 9 9 DT H6 H 1 7.338 0.001 . 1 . . . . A 9 DT H6 . 34580 1 77 . 1 . 1 9 9 DT H71 H 1 1.705 0.001 . 1 . . . . A 9 DT H71 . 34580 1 78 . 1 . 1 9 9 DT H72 H 1 1.705 0.001 . 1 . . . . A 9 DT H72 . 34580 1 79 . 1 . 1 9 9 DT H73 H 1 1.705 0.001 . 1 . . . . A 9 DT H73 . 34580 1 80 . 1 . 1 9 9 DT P P 31 -1.275 0.000 . 1 . . . . A 9 DT P . 34580 1 81 . 1 . 1 10 10 DG H1' H 1 6.172 0.001 . 1 . . . . A 10 DG H1' . 34580 1 82 . 1 . 1 10 10 DG H2' H 1 2.631 0.001 . 1 . . . . A 10 DG H2' . 34580 1 83 . 1 . 1 10 10 DG H2'' H 1 2.381 0.001 . 1 . . . . A 10 DG H2'' . 34580 1 84 . 1 . 1 10 10 DG H3' H 1 4.699 0.001 . 1 . . . . A 10 DG H3' . 34580 1 85 . 1 . 1 10 10 DG H4' H 1 4.178 0.001 . 1 . . . . A 10 DG H4' . 34580 1 86 . 1 . 1 10 10 DG H8 H 1 7.939 0.001 . 1 . . . . A 10 DG H8 . 34580 1 87 . 1 . 1 10 10 DG P P 31 -1.013 0.000 . 1 . . . . A 10 DG P . 34580 1 88 . 2 . 2 1 1 DC H1' H 1 5.628 0.001 . 1 . . . . B 11 DC H1' . 34580 1 89 . 2 . 2 1 1 DC H2' H 1 1.850 0.004 . 1 . . . . B 11 DC H2' . 34580 1 90 . 2 . 2 1 1 DC H2'' H 1 2.324 0.001 . 1 . . . . B 11 DC H2'' . 34580 1 91 . 2 . 2 1 1 DC H3' H 1 4.688 0.002 . 1 . . . . B 11 DC H3' . 34580 1 92 . 2 . 2 1 1 DC H4' H 1 4.042 0.000 . 1 . . . . B 11 DC H4' . 34580 1 93 . 2 . 2 1 1 DC H5 H 1 5.950 0.000 . 1 . . . . B 11 DC H5 . 34580 1 94 . 2 . 2 1 1 DC H5' H 1 3.705 0.001 . 1 . . . . B 11 DC H5' . 34580 1 95 . 2 . 2 1 1 DC H5'' H 1 3.705 0.001 . 1 . . . . B 11 DC H5'' . 34580 1 96 . 2 . 2 1 1 DC H6 H 1 7.652 0.000 . 1 . . . . B 11 DC H6 . 34580 1 97 . 2 . 2 1 1 DC C4' C 13 88.449 0.000 . 1 . . . . B 11 DC C4' . 34580 1 98 . 2 . 2 2 2 DA H1' H 1 5.964 0.002 . 1 . . . . B 12 DA H1' . 34580 1 99 . 2 . 2 2 2 DA H2 H 1 7.827 0.000 . 1 . . . . B 12 DA H2 . 34580 1 100 . 2 . 2 2 2 DA H2' H 1 2.791 0.001 . 1 . . . . B 12 DA H2' . 34580 1 101 . 2 . 2 2 2 DA H2'' H 1 2.900 0.001 . 1 . . . . B 12 DA H2'' . 34580 1 102 . 2 . 2 2 2 DA H3' H 1 5.029 0.001 . 1 . . . . B 12 DA H3' . 34580 1 103 . 2 . 2 2 2 DA H4' H 1 4.371 0.001 . 1 . . . . B 12 DA H4' . 34580 1 104 . 2 . 2 2 2 DA H5' H 1 3.970 0.001 . 2 . . . . B 12 DA H5' . 34580 1 105 . 2 . 2 2 2 DA H5'' H 1 4.109 0.002 . 2 . . . . B 12 DA H5'' . 34580 1 106 . 2 . 2 2 2 DA H8 H 1 8.273 0.001 . 1 . . . . B 12 DA H8 . 34580 1 107 . 2 . 2 2 2 DA P P 31 -1.003 0.000 . 1 . . . . B 12 DA P . 34580 1 108 . 2 . 2 3 3 DG H1' H 1 5.786 0.001 . 1 . . . . B 13 DG H1' . 34580 1 109 . 2 . 2 3 3 DG H2' H 1 2.541 0.002 . 1 . . . . B 13 DG H2' . 34580 1 110 . 2 . 2 3 3 DG H2'' H 1 2.647 0.001 . 1 . . . . B 13 DG H2'' . 34580 1 111 . 2 . 2 3 3 DG H3' H 1 4.976 0.001 . 1 . . . . B 13 DG H3' . 34580 1 112 . 2 . 2 3 3 DG H4' H 1 4.395 0.001 . 1 . . . . B 13 DG H4' . 34580 1 113 . 2 . 2 3 3 DG H5' H 1 4.136 0.000 . 2 . . . . B 13 DG H5' . 34580 1 114 . 2 . 2 3 3 DG H5'' H 1 4.192 0.000 . 2 . . . . B 13 DG H5'' . 34580 1 115 . 2 . 2 3 3 DG H8 H 1 7.727 0.001 . 1 . . . . B 13 DG H8 . 34580 1 116 . 2 . 2 3 3 DG P P 31 -1.151 0.001 . 1 . . . . B 13 DG P . 34580 1 117 . 2 . 2 4 4 DC H1' H 1 5.683 0.001 . 1 . . . . B 14 DC H1' . 34580 1 118 . 2 . 2 4 4 DC H2' H 1 1.828 0.001 . 1 . . . . B 14 DC H2' . 34580 1 119 . 2 . 2 4 4 DC H2'' H 1 2.318 0.001 . 1 . . . . B 14 DC H2'' . 34580 1 120 . 2 . 2 4 4 DC H3' H 1 4.807 0.001 . 1 . . . . B 14 DC H3' . 34580 1 121 . 2 . 2 4 4 DC H4' H 1 4.145 0.000 . 1 . . . . B 14 DC H4' . 34580 1 122 . 2 . 2 4 4 DC H5 H 1 5.241 0.000 . 1 . . . . B 14 DC H5 . 34580 1 123 . 2 . 2 4 4 DC H5' H 1 4.131 0.000 . 2 . . . . B 14 DC H5' . 34580 1 124 . 2 . 2 4 4 DC H5'' H 1 4.206 0.002 . 2 . . . . B 14 DC H5'' . 34580 1 125 . 2 . 2 4 4 DC H6 H 1 7.223 0.001 . 1 . . . . B 14 DC H6 . 34580 1 126 . 2 . 2 5 5 DG H1' H 1 5.603 0.000 . 1 . . . . B 15 DG H1' . 34580 1 127 . 2 . 2 5 5 DG H2' H 1 2.655 0.002 . 1 . . . . B 15 DG H2' . 34580 1 128 . 2 . 2 5 5 DG H2'' H 1 2.746 0.001 . 1 . . . . B 15 DG H2'' . 34580 1 129 . 2 . 2 5 5 DG H3' H 1 4.975 0.001 . 1 . . . . B 15 DG H3' . 34580 1 130 . 2 . 2 5 5 DG H4' H 1 4.320 0.001 . 1 . . . . B 15 DG H4' . 34580 1 131 . 2 . 2 5 5 DG H5' H 1 3.983 0.000 . 2 . . . . B 15 DG H5' . 34580 1 132 . 2 . 2 5 5 DG H5'' H 1 4.082 0.001 . 2 . . . . B 15 DG H5'' . 34580 1 133 . 2 . 2 5 5 DG H8 H 1 7.819 0.001 . 1 . . . . B 15 DG H8 . 34580 1 134 . 2 . 2 5 5 DG P P 31 -1.121 0.001 . 1 . . . . B 15 DG P . 34580 1 135 . 2 . 2 6 6 DG H1' H 1 5.873 0.001 . 1 . . . . B 16 DG H1' . 34580 1 136 . 2 . 2 6 6 DG H2' H 1 2.548 0.001 . 1 . . . . B 16 DG H2' . 34580 1 137 . 2 . 2 6 6 DG H2'' H 1 2.716 0.001 . 1 . . . . B 16 DG H2'' . 34580 1 138 . 2 . 2 6 6 DG H3' H 1 4.976 0.000 . 1 . . . . B 16 DG H3' . 34580 1 139 . 2 . 2 6 6 DG H4' H 1 4.394 0.001 . 1 . . . . B 16 DG H4' . 34580 1 140 . 2 . 2 6 6 DG H8 H 1 7.732 0.000 . 1 . . . . B 16 DG H8 . 34580 1 141 . 2 . 2 6 6 DG P P 31 -1.061 0.002 . 1 . . . . B 16 DG P . 34580 1 142 . 2 . 2 7 7 DC H1' H 1 5.696 0.001 . 1 . . . . B 17 DC H1' . 34580 1 143 . 2 . 2 7 7 DC H2' H 1 1.963 0.001 . 1 . . . . B 17 DC H2' . 34580 1 144 . 2 . 2 7 7 DC H2'' H 1 2.358 0.001 . 1 . . . . B 17 DC H2'' . 34580 1 145 . 2 . 2 7 7 DC H3' H 1 4.836 0.001 . 1 . . . . B 17 DC H3' . 34580 1 146 . 2 . 2 7 7 DC H4' H 1 4.147 0.000 . 1 . . . . B 17 DC H4' . 34580 1 147 . 2 . 2 7 7 DC H5 H 1 5.282 0.000 . 1 . . . . B 17 DC H5 . 34580 1 148 . 2 . 2 7 7 DC H6 H 1 7.258 0.001 . 1 . . . . B 17 DC H6 . 34580 1 149 . 2 . 2 8 8 DG H1' H 1 5.942 0.001 . 1 . . . . B 18 DG H1' . 34580 1 150 . 2 . 2 8 8 DG H2' H 1 2.702 0.001 . 1 . . . . B 18 DG H2' . 34580 1 151 . 2 . 2 8 8 DG H2'' H 1 2.702 0.001 . 1 . . . . B 18 DG H2'' . 34580 1 152 . 2 . 2 8 8 DG H3' H 1 5.098 0.001 . 1 . . . . B 18 DG H3' . 34580 1 153 . 2 . 2 8 8 DG H4' H 1 4.390 0.001 . 1 . . . . B 18 DG H4' . 34580 1 154 . 2 . 2 8 8 DG H5' H 1 4.088 0.003 . 2 . . . . B 18 DG H5' . 34580 1 155 . 2 . 2 8 8 DG H5'' H 1 4.035 0.002 . 2 . . . . B 18 DG H5'' . 34580 1 156 . 2 . 2 8 8 DG H8 H 1 7.912 0.000 . 1 . . . . B 18 DG H8 . 34580 1 157 . 2 . 2 8 8 DG C3' C 13 80.345 0.000 . 1 . . . . B 18 DG C3' . 34580 1 158 . 2 . 2 8 8 DG P P 31 -1.214 0.000 . 1 . . . . B 18 DG P . 34580 1 159 . 2 . 2 9 9 T0Q H1' H 1 5.924 0.003 . 1 . . . . B 19 T0Q H1' . 34580 1 160 . 2 . 2 9 9 T0Q H2' H 1 1.879 0.001 . 1 . . . . B 19 T0Q H2' . 34580 1 161 . 2 . 2 9 9 T0Q H2'' H 1 2.350 0.001 . 1 . . . . B 19 T0Q H2'' . 34580 1 162 . 2 . 2 9 9 T0Q H3' H 1 4.836 0.001 . 1 . . . . B 19 T0Q H3' . 34580 1 163 . 2 . 2 9 9 T0Q H4' H 1 4.173 0.001 . 1 . . . . B 19 T0Q H4' . 34580 1 164 . 2 . 2 9 9 T0Q H5' H 1 4.235 0.001 . 2 . . . . B 19 T0Q H5' . 34580 1 165 . 2 . 2 9 9 T0Q H5'' H 1 4.354 0.001 . 2 . . . . B 19 T0Q H5'' . 34580 1 166 . 2 . 2 9 9 T0Q H6 H 1 7.170 0.001 . 1 . . . . B 19 T0Q H6 . 34580 1 167 . 2 . 2 9 9 T0Q H11 H 1 3.556 0.000 . 1 . . . . B 19 T0Q H11 . 34580 1 168 . 2 . 2 9 9 T0Q H12 H 1 3.556 0.000 . 1 . . . . B 19 T0Q H12 . 34580 1 169 . 2 . 2 9 9 T0Q H21 H 1 2.945 0.001 . 1 . . . . B 19 T0Q H21 . 34580 1 170 . 2 . 2 9 9 T0Q H22 H 1 2.945 0.001 . 1 . . . . B 19 T0Q H22 . 34580 1 171 . 2 . 2 9 9 T0Q H23 H 1 2.945 0.001 . 1 . . . . B 19 T0Q H23 . 34580 1 172 . 2 . 2 9 9 T0Q H31 H 1 2.945 0.001 . 1 . . . . B 19 T0Q H31 . 34580 1 173 . 2 . 2 9 9 T0Q H32 H 1 2.945 0.001 . 1 . . . . B 19 T0Q H32 . 34580 1 174 . 2 . 2 9 9 T0Q H33 H 1 2.945 0.001 . 1 . . . . B 19 T0Q H33 . 34580 1 175 . 2 . 2 9 9 T0Q H41 H 1 3.556 0.000 . 1 . . . . B 19 T0Q H41 . 34580 1 176 . 2 . 2 9 9 T0Q H42 H 1 3.556 0.000 . 1 . . . . B 19 T0Q H42 . 34580 1 177 . 2 . 2 9 9 T0Q H71 H 1 1.581 0.001 . 2 . . . . B 19 T0Q H71 . 34580 1 178 . 2 . 2 9 9 T0Q H72 H 1 1.581 0.001 . 2 . . . . B 19 T0Q H72 . 34580 1 179 . 2 . 2 9 9 T0Q H73 H 1 1.581 0.001 . 2 . . . . B 19 T0Q H73 . 34580 1 180 . 2 . 2 9 9 T0Q C4 C 13 168.871 0.000 . 1 . . . . B 19 T0Q C4 . 34580 1 181 . 2 . 2 9 9 T0Q C5 C 13 113.640 0.000 . 1 . . . . B 19 T0Q C5 . 34580 1 182 . 2 . 2 9 9 T0Q C6 C 13 138.431 0.021 . 1 . . . . B 19 T0Q C6 . 34580 1 183 . 2 . 2 9 9 T0Q C31 C 13 49.558 0.000 . 1 . . . . B 19 T0Q C31 . 34580 1 184 . 2 . 2 9 9 T0Q C32 C 13 35.638 0.000 . 1 . . . . B 19 T0Q C32 . 34580 1 185 . 2 . 2 9 9 T0Q C33 C 13 35.638 0.000 . 1 . . . . B 19 T0Q C33 . 34580 1 186 . 2 . 2 9 9 T0Q C34 C 13 49.558 0.000 . 1 . . . . B 19 T0Q C34 . 34580 1 187 . 2 . 2 9 9 T0Q P P 31 -1.217 0.001 . 1 . . . . B 19 T0Q P . 34580 1 188 . 2 . 2 9 9 T0Q CN C 13 162.527 0.000 . 1 . . . . B 19 T0Q CN . 34580 1 189 . 2 . 2 10 10 DG H1' H 1 6.171 0.001 . 1 . . . . B 20 DG H1' . 34580 1 190 . 2 . 2 10 10 DG H2' H 1 2.629 0.001 . 1 . . . . B 20 DG H2' . 34580 1 191 . 2 . 2 10 10 DG H2'' H 1 2.379 0.003 . 1 . . . . B 20 DG H2'' . 34580 1 192 . 2 . 2 10 10 DG H3' H 1 4.694 0.000 . 1 . . . . B 20 DG H3' . 34580 1 193 . 2 . 2 10 10 DG H4' H 1 4.178 0.001 . 1 . . . . B 20 DG H4' . 34580 1 194 . 2 . 2 10 10 DG H8 H 1 7.925 0.000 . 1 . . . . B 20 DG H8 . 34580 1 195 . 2 . 2 10 10 DG P P 31 -1.196 0.000 . 1 . . . . B 20 DG P . 34580 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 34580 _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' . . . 34580 2 2 '2D 1H-1H NOESY' . . . 34580 2 3 '2D 1H-1H TOCSY' . . . 34580 2 4 '2D 31P-1H HETCOR' . . . 34580 2 5 '2D 1H-13C HSQC' . . . 34580 2 6 '2D 1H-13C HMBC' . . . 34580 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 5.613 0.001 . 1 . . . . A 1 DC H1' . 34580 2 2 . 1 . 1 1 1 DC H2' H 1 1.958 0.004 . 1 . . . . A 1 DC H2' . 34580 2 3 . 1 . 1 1 1 DC H2'' H 1 2.393 0.004 . 1 . . . . A 1 DC H2'' . 34580 2 4 . 1 . 1 1 1 DC H3' H 1 4.719 0.002 . 1 . . . . A 1 DC H3' . 34580 2 5 . 1 . 1 1 1 DC H4' H 1 4.064 0.000 . 1 . . . . A 1 DC H4' . 34580 2 6 . 1 . 1 1 1 DC H5 H 1 5.961 0.001 . 1 . . . . A 1 DC H5 . 34580 2 7 . 1 . 1 1 1 DC H5' H 1 3.727 0.000 . 1 . . . . A 1 DC H5' . 34580 2 8 . 1 . 1 1 1 DC H5'' H 1 3.727 0.000 . 1 . . . . A 1 DC H5'' . 34580 2 9 . 1 . 1 1 1 DC H6 H 1 7.703 0.001 . 1 . . . . A 1 DC H6 . 34580 2 10 . 1 . 1 1 1 DC H41 H 1 8.171 0.001 . 1 . . . . A 1 DC H41 . 34580 2 11 . 1 . 1 1 1 DC H42 H 1 7.075 0.001 . 1 . . . . A 1 DC H42 . 34580 2 12 . 1 . 1 2 2 DA H1' H 1 6.207 0.002 . 1 . . . . A 2 DA H1' . 34580 2 13 . 1 . 1 2 2 DA H2 H 1 7.953 0.001 . 1 . . . . A 2 DA H2 . 34580 2 14 . 1 . 1 2 2 DA H2' H 1 2.785 0.000 . 1 . . . . A 2 DA H2' . 34580 2 15 . 1 . 1 2 2 DA H2'' H 1 2.872 0.000 . 1 . . . . A 2 DA H2'' . 34580 2 16 . 1 . 1 2 2 DA H3' H 1 5.024 0.004 . 1 . . . . A 2 DA H3' . 34580 2 17 . 1 . 1 2 2 DA H4' H 1 4.412 0.000 . 1 . . . . A 2 DA H4' . 34580 2 18 . 1 . 1 2 2 DA H5' H 1 3.990 0.000 . 2 . . . . A 2 DA H5' . 34580 2 19 . 1 . 1 2 2 DA H5'' H 1 4.138 0.000 . 2 . . . . A 2 DA H5'' . 34580 2 20 . 1 . 1 2 2 DA H8 H 1 8.381 0.001 . 1 . . . . A 2 DA H8 . 34580 2 21 . 1 . 1 3 3 DC H1' H 1 5.575 0.000 . 1 . . . . A 3 DC H1' . 34580 2 22 . 1 . 1 3 3 DC H3' H 1 4.839 0.000 . 1 . . . . A 3 DC H3' . 34580 2 23 . 1 . 1 3 3 DC H5 H 1 5.336 0.001 . 1 . . . . A 3 DC H5 . 34580 2 24 . 1 . 1 3 3 DC H6 H 1 7.314 0.001 . 1 . . . . A 3 DC H6 . 34580 2 25 . 1 . 1 3 3 DC H41 H 1 8.226 0.002 . 1 . . . . A 3 DC H41 . 34580 2 26 . 1 . 1 3 3 DC H42 H 1 6.659 0.002 . 1 . . . . A 3 DC H42 . 34580 2 27 . 1 . 1 4 4 DG H1 H 1 12.98 0.003 . 1 . . . . A 4 DG H1 . 34580 2 28 . 1 . 1 4 4 DG H1' H 1 5.887 0.000 . 1 . . . . A 4 DG H1' . 34580 2 29 . 1 . 1 4 4 DG H8 H 1 7.891 0.002 . 1 . . . . A 4 DG H8 . 34580 2 30 . 1 . 1 5 5 DC H1' H 1 5.943 0.000 . 1 . . . . A 5 DC H1' . 34580 2 31 . 1 . 1 5 5 DC H5 H 1 5.318 0.001 . 1 . . . . A 5 DC H5 . 34580 2 32 . 1 . 1 5 5 DC H6 H 1 7.346 0.003 . 1 . . . . A 5 DC H6 . 34580 2 33 . 1 . 1 5 5 DC H41 H 1 8.186 0.002 . 1 . . . . A 5 DC H41 . 34580 2 34 . 1 . 1 5 5 DC H42 H 1 6.409 0.001 . 1 . . . . A 5 DC H42 . 34580 2 35 . 1 . 1 6 6 DC H1' H 1 5.943 0.000 . 1 . . . . A 6 DC H1' . 34580 2 36 . 1 . 1 6 6 DC H5 H 1 5.552 0.001 . 1 . . . . A 6 DC H5 . 34580 2 37 . 1 . 1 6 6 DC H6 H 1 7.429 0.001 . 1 . . . . A 6 DC H6 . 34580 2 38 . 1 . 1 6 6 DC H41 H 1 8.560 0.001 . 1 . . . . A 6 DC H41 . 34580 2 39 . 1 . 1 6 6 DC H42 H 1 6.851 0.001 . 1 . . . . A 6 DC H42 . 34580 2 40 . 1 . 1 7 7 DG H1 H 1 13.00 0.001 . 1 . . . . A 7 DG H1 . 34580 2 41 . 1 . 1 7 7 DG H1' H 1 5.934 0.002 . 1 . . . . A 7 DG H1' . 34580 2 42 . 1 . 1 7 7 DG H8 H 1 7.932 0.000 . 1 . . . . A 7 DG H8 . 34580 2 43 . 1 . 1 8 8 DC H5 H 1 5.384 0.002 . 1 . . . . A 8 DC H5 . 34580 2 44 . 1 . 1 8 8 DC H6 H 1 7.427 0.001 . 1 . . . . A 8 DC H6 . 34580 2 45 . 1 . 1 8 8 DC H41 H 1 8.277 0.001 . 1 . . . . A 8 DC H41 . 34580 2 46 . 1 . 1 8 8 DC H42 H 1 6.686 0.001 . 1 . . . . A 8 DC H42 . 34580 2 47 . 1 . 1 9 9 DT H3 H 1 14.23 0.003 . 1 . . . . A 9 DT H3 . 34580 2 48 . 2 . 2 1 1 DC H1' H 1 5.558 0.000 . 1 . . . . B 11 DC H1' . 34580 2 49 . 2 . 2 1 1 DC H2' H 1 1.907 0.000 . 1 . . . . B 11 DC H2' . 34580 2 50 . 2 . 2 1 1 DC H2'' H 1 2.349 0.000 . 1 . . . . B 11 DC H2'' . 34580 2 51 . 2 . 2 1 1 DC H3' H 1 4.704 0.000 . 1 . . . . B 11 DC H3' . 34580 2 52 . 2 . 2 1 1 DC H5 H 1 5.950 0.002 . 1 . . . . B 11 DC H5 . 34580 2 53 . 2 . 2 1 1 DC H6 H 1 7.673 0.003 . 1 . . . . B 11 DC H6 . 34580 2 54 . 2 . 2 1 1 DC H41 H 1 8.239 0.000 . 1 . . . . B 11 DC H41 . 34580 2 55 . 2 . 2 1 1 DC H42 H 1 7.083 0.000 . 1 . . . . B 11 DC H42 . 34580 2 56 . 2 . 2 2 2 DA H1' H 1 5.963 0.002 . 1 . . . . B 12 DA H1' . 34580 2 57 . 2 . 2 2 2 DA H2 H 1 7.819 0.001 . 1 . . . . B 12 DA H2 . 34580 2 58 . 2 . 2 2 2 DA H2' H 1 2.812 0.000 . 1 . . . . B 12 DA H2' . 34580 2 59 . 2 . 2 2 2 DA H2'' H 1 2.902 0.000 . 1 . . . . B 12 DA H2'' . 34580 2 60 . 2 . 2 2 2 DA H3' H 1 5.035 0.000 . 1 . . . . B 12 DA H3' . 34580 2 61 . 2 . 2 2 2 DA H4' H 1 4.392 0.000 . 1 . . . . B 12 DA H4' . 34580 2 62 . 2 . 2 2 2 DA H5' H 1 3.976 0.000 . 2 . . . . B 12 DA H5' . 34580 2 63 . 2 . 2 2 2 DA H5'' H 1 4.110 0.000 . 2 . . . . B 12 DA H5'' . 34580 2 64 . 2 . 2 2 2 DA H8 H 1 8.303 0.000 . 1 . . . . B 12 DA H8 . 34580 2 65 . 2 . 2 3 3 DG H1 H 1 12.84 0.003 . 1 . . . . B 13 DG H1 . 34580 2 66 . 2 . 2 3 3 DG H1' H 1 5.783 0.000 . 1 . . . . B 13 DG H1' . 34580 2 67 . 2 . 2 3 3 DG H8 H 1 7.758 0.002 . 1 . . . . B 13 DG H8 . 34580 2 68 . 2 . 2 4 4 DC H1' H 1 5.673 0.000 . 1 . . . . B 14 DC H1' . 34580 2 69 . 2 . 2 4 4 DC H5 H 1 5.252 0.001 . 1 . . . . B 14 DC H5 . 34580 2 70 . 2 . 2 4 4 DC H6 H 1 7.228 0.001 . 1 . . . . B 14 DC H6 . 34580 2 71 . 2 . 2 4 4 DC H41 H 1 8.280 0.002 . 1 . . . . B 14 DC H41 . 34580 2 72 . 2 . 2 4 4 DC H42 H 1 6.409 0.002 . 1 . . . . B 14 DC H42 . 34580 2 73 . 2 . 2 5 5 DG H1 H 1 13.13 0.001 . 1 . . . . B 15 DG H1 . 34580 2 74 . 2 . 2 5 5 DG H8 H 1 7.853 0.000 . 1 . . . . B 15 DG H8 . 34580 2 75 . 2 . 2 6 6 DG H1 H 1 12.98 0.001 . 1 . . . . B 16 DG H1 . 34580 2 76 . 2 . 2 6 6 DG H1' H 1 5.881 0.000 . 1 . . . . B 16 DG H1' . 34580 2 77 . 2 . 2 6 6 DG H3' H 1 4.973 0.000 . 1 . . . . B 16 DG H3' . 34580 2 78 . 2 . 2 6 6 DG H8 H 1 7.767 0.000 . 1 . . . . B 16 DG H8 . 34580 2 79 . 2 . 2 7 7 DC H1' H 1 5.678 0.000 . 1 . . . . B 17 DC H1' . 34580 2 80 . 2 . 2 7 7 DC H3' H 1 4.855 0.000 . 1 . . . . B 17 DC H3' . 34580 2 81 . 2 . 2 7 7 DC H5 H 1 5.294 0.001 . 1 . . . . B 17 DC H5 . 34580 2 82 . 2 . 2 7 7 DC H6 H 1 7.275 0.000 . 1 . . . . B 17 DC H6 . 34580 2 83 . 2 . 2 7 7 DC H41 H 1 8.289 0.002 . 1 . . . . B 17 DC H41 . 34580 2 84 . 2 . 2 7 7 DC H42 H 1 6.430 0.004 . 1 . . . . B 17 DC H42 . 34580 2 85 . 2 . 2 8 8 DG H1 H 1 12.86 0.002 . 1 . . . . B 18 DG H1 . 34580 2 86 . 2 . 2 8 8 DG H8 H 1 7.952 0.000 . 1 . . . . B 18 DG H8 . 34580 2 87 . 2 . 2 9 9 T0Q H3 H 1 14.01 0.002 . 1 . . . . B 19 T0Q H3 . 34580 2 88 . 2 . 2 9 9 T0Q H71 H 1 1.588 0.000 . 2 . . . . B 19 T0Q H71 . 34580 2 89 . 2 . 2 9 9 T0Q H72 H 1 1.588 0.000 . 2 . . . . B 19 T0Q H72 . 34580 2 90 . 2 . 2 9 9 T0Q H73 H 1 1.588 0.000 . 2 . . . . B 19 T0Q H73 . 34580 2 stop_ save_