data_16138 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16138 _Entry.Title ; NMR solution structure of metal-modified DNA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-01-27 _Entry.Accession_date 2009-01-27 _Entry.Last_release_date 2012-08-07 _Entry.Original_release_date 2012-08-07 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Silke Johannsen . . . 16138 2 Nicole Duepre . . . 16138 3 Dominik Boehme . . . 16138 4 Jens Mueller . . . 16138 5 Roland Sigel . K.O. . 16138 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 16138 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Ag+ . 16138 'artificial nucleobase' . 16138 DNA . 16138 'imidazole nucleoside' . 16138 NMR . 16138 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16138 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 332 16138 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 . . 2012-08-07 2009-01-27 original author . 16138 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15860 'NMR data related to NMR solutions structure of modified DNA containing imidazole nucleosides at acidic, neutral and basic pH' 16138 PDB 2K67 'NMR solutions structure of modified DNA containing imidazole nucleosides at acidic pH' 16138 PDB 2K68 'NMR solutions structure of modified DNA containing imidazole nucleosides at neutral pH' 16138 PDB 2K69 'NMR solutions structure of modified DNA containing imidazole nucleosides at basic pH' 16138 PDB 2KE8 'NMR solution structure of metal-modified DNA' 16138 PDB 2M54 'BMRB Entry Tracking System' 16138 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16138 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21124482 _Citation.Full_citation . _Citation.Title 'Solution structure of a DNA double helix with consecutive metal-mediated base pairs' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 2 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 229 _Citation.Page_last 234 _Citation.Year 2010 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Silke Johannsen . . . 16138 1 2 N. Megger . . . 16138 1 3 Dominik Boehme . . . 16138 1 4 Roland Sigel . K.O. . 16138 1 5 Jens Mueller . . . 16138 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16138 _Assembly.ID 1 _Assembly.Name '34-MER, SILVER ION' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'DNA (34-MER)' 1 $DNA_(34-MER) A . yes native no no . . . 16138 1 2 'SILVER ION_1' 2 $AG B . no native no no . . . 16138 1 3 'SILVER ION_2' 2 $AG C . no native no no . . . 16138 1 4 'SILVER ION_3' 2 $AG D . no native no no . . . 16138 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DNA_(34-MER) _Entity.Sf_category entity _Entity.Sf_framecode DNA_(34-MER) _Entity.Entry_ID 16138 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DNA_(34-MER) _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; TTAATTTXXXAAATTAATTA ATTTXXXAAATTAA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 34 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8484.617 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . DT . 16138 1 2 . DT . 16138 1 3 . DA . 16138 1 4 . DA . 16138 1 5 . DT . 16138 1 6 . DT . 16138 1 7 . DT . 16138 1 8 . D33 . 16138 1 9 . D33 . 16138 1 10 . D33 . 16138 1 11 . DA . 16138 1 12 . DA . 16138 1 13 . DA . 16138 1 14 . DT . 16138 1 15 . DT . 16138 1 16 . DA . 16138 1 17 . DA . 16138 1 18 . DT . 16138 1 19 . DT . 16138 1 20 . DA . 16138 1 21 . DA . 16138 1 22 . DT . 16138 1 23 . DT . 16138 1 24 . DT . 16138 1 25 . D33 . 16138 1 26 . D33 . 16138 1 27 . D33 . 16138 1 28 . DA . 16138 1 29 . DA . 16138 1 30 . DA . 16138 1 31 . DT . 16138 1 32 . DT . 16138 1 33 . DA . 16138 1 34 . DA . 16138 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DT 1 1 16138 1 . DT 2 2 16138 1 . DA 3 3 16138 1 . DA 4 4 16138 1 . DT 5 5 16138 1 . DT 6 6 16138 1 . DT 7 7 16138 1 . D33 8 8 16138 1 . D33 9 9 16138 1 . D33 10 10 16138 1 . DA 11 11 16138 1 . DA 12 12 16138 1 . DA 13 13 16138 1 . DT 14 14 16138 1 . DT 15 15 16138 1 . DA 16 16 16138 1 . DA 17 17 16138 1 . DT 18 18 16138 1 . DT 19 19 16138 1 . DA 20 20 16138 1 . DA 21 21 16138 1 . DT 22 22 16138 1 . DT 23 23 16138 1 . DT 24 24 16138 1 . D33 25 25 16138 1 . D33 26 26 16138 1 . D33 27 27 16138 1 . DA 28 28 16138 1 . DA 29 29 16138 1 . DA 30 30 16138 1 . DT 31 31 16138 1 . DT 32 32 16138 1 . DA 33 33 16138 1 . DA 34 34 16138 1 stop_ save_ save_AG _Entity.Sf_category entity _Entity.Sf_framecode AG _Entity.Entry_ID 16138 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name AG _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID AG _Entity.Nonpolymer_comp_label $chem_comp_AG _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_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 . AG . 16138 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 16138 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $DNA_(34-MER) . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16138 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 16138 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $DNA_(34-MER) . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16138 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_D33 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_D33 _Chem_comp.Entry_ID 16138 _Chem_comp.ID D33 _Chem_comp.Provenance PDB _Chem_comp.Name 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-1H-imidazole _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code D33 _Chem_comp.PDB_code D33 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code N _Chem_comp.Three_letter_code D33 _Chem_comp.Number_atoms_all 30 _Chem_comp.Number_atoms_nh 17 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C8H13N2O6P/c11-6-3-8(10-2-1-9-5-10)16-7(6)4-15-17(12,13)14/h1-2,5-8,11H,3-4H2,(H2,12,13,14)/t6-,7+,8+/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 . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C8 H13 N2 O6 P' _Chem_comp.Formula_weight 264.172 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2K69 _Chem_comp.Processing_site RCSB _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 c1cn(cn1)C2CC(C(O2)COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 16138 D33 c1cn(cn1)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16138 D33 InChI=1S/C8H13N2O6P/c11-6-3-8(10-2-1-9-5-10)16-7(6)4-15-17(12,13)14/h1-2,5-8,11H,3-4H2,(H2,12,13,14)/t6-,7+,8+/m0/s1 InChI InChI 1.03 16138 D33 O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2ccnc2 SMILES_CANONICAL CACTVS 3.341 16138 D33 O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2ccnc2 SMILES CACTVS 3.341 16138 D33 O=P(O)(O)OCC2OC(n1cncc1)CC2O SMILES ACDLabs 10.04 16138 D33 YJJFDZQLJDAGPJ-XLPZGREQSA-N InChIKey InChI 1.03 16138 D33 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-1H-imidazole 'SYSTEMATIC NAME' ACDLabs 10.04 16138 D33 '[(2R,3S,5R)-3-hydroxy-5-imidazol-1-yl-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16138 D33 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . -1.804 . 10.358 . 4.485 . -4.883 1.770 0.034 1 . 16138 D33 C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . -2.687 . 10.974 . 3.630 . -4.330 0.853 0.850 2 . 16138 D33 C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . -2.925 . 8.787 . 3.546 . -2.997 1.205 -0.850 3 . 16138 D33 N1 N1 N1 N1 . N . . N 0 . . . 1 yes no . . . . -3.402 . 9.960 . 3.020 . -3.134 0.494 0.289 4 . 16138 D33 P P P P . P . . N 0 . . . 1 no no . . . . -2.432 . 14.561 . 1.173 . 3.507 0.595 0.013 5 . 16138 D33 OP1 OP1 OP1 OP1 . O . . N 0 . . . 1 no no . . . . -2.939 . 15.744 . 0.442 . 4.373 -0.518 -0.434 6 . 16138 D33 OP2 OP2 OP2 OP2 . O . . N 0 . . . 1 no no . . . . -1.669 . 14.739 . 2.428 . 3.297 1.633 -1.199 7 . 16138 D33 O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . -3.677 . 13.587 . 1.474 . 2.078 0.011 0.473 8 . 16138 D33 C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . -4.618 . 13.285 . 0.443 . 1.262 -0.802 -0.371 9 . 16138 D33 C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . -5.060 . 11.823 . 0.491 . -0.020 -1.183 0.373 10 . 16138 D33 O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . -3.977 . 11.010 . 0.949 . -0.836 -0.016 0.611 11 . 16138 D33 C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . -4.424 . 10.101 . 1.962 . -2.179 -0.479 0.826 12 . 16138 D33 N3 N3 N3 N3 . N . . N 0 . . . 1 yes no . . . . -1.961 . 8.990 . 4.429 . -4.050 1.962 -1.000 13 . 16138 D33 C2' C2' C2' C2' . C . . N 0 . . . 1 no no . . . . -5.740 . 10.653 . 2.513 . -2.325 -1.821 0.083 14 . 16138 D33 C3' C3' C3' C3' . C . . S 0 . . . 1 no no . . . . -6.208 . 11.683 . 1.488 . -0.921 -2.078 -0.516 15 . 16138 D33 O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . -7.362 . 11.188 . 0.796 . -0.557 -3.454 -0.390 16 . 16138 D33 H15' H15' H15' H15' . H . . N 0 . . . 0 no no . . . . -4.134 . 13.466 . -0.528 . 1.007 -0.247 -1.274 17 . 16138 D33 H25' H25' H25' H25' . H . . N 0 . . . 0 no no . . . . -5.503 . 13.926 . 0.573 . 1.807 -1.707 -0.642 18 . 16138 D33 H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . -5.375 . 11.507 . -0.514 . 0.216 -1.685 1.311 19 . 16138 D33 H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . -4.584 . 9.094 . 1.549 . -2.356 -0.622 1.892 20 . 16138 D33 H55 H55 H55 H55 . H . . N 0 . . . 1 no no . . . . -2.799 . 12.036 . 3.468 . -4.750 0.472 1.769 21 . 16138 D33 H22 H22 H22 H22 . H . . N 0 . . . 1 no no . . . . -3.294 . 7.810 . 3.271 . -2.159 1.152 -1.529 22 . 16138 D33 H44 H44 H44 H44 . H . . N 0 . . . 1 no no . . . . -1.090 . 10.872 . 5.111 . -5.833 2.262 0.183 23 . 16138 D33 H22' H22' H22' H22' . H . . N 0 . . . 0 no no . . . . -6.483 . 9.850 . 2.629 . -2.594 -2.616 0.780 24 . 16138 D33 H12' H12' H12' H12' . H . . N 0 . . . 0 no no . . . . -5.609 . 11.100 . 3.509 . -3.071 -1.740 -0.707 25 . 16138 D33 H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . -6.469 . 12.639 . 1.966 . -0.879 -1.760 -1.558 26 . 16138 D33 HOP2 HOP2 HOP2 HOP2 . H . . N 0 . . . 0 no no . . . . -0.740 . 14.777 . 2.232 . 2.737 2.390 -0.976 27 . 16138 D33 HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 no yes . . . . -8.078 . 11.079 . 1.411 . -1.092 -4.054 -0.927 28 . 16138 D33 OP3 OP3 OP3 OP3 . O . . N 0 . . . 1 no yes . . . . -1.292 . 13.464 . 0.499 . 4.202 1.351 1.253 29 . 16138 D33 HOP3 HOP3 HOP3 HOP3 . H . . N 0 . . . 0 no yes . . . . -1.538 . 13.262 . -0.396 . 5.068 1.729 1.048 30 . 16138 D33 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C4 H44 no N 1 . 16138 D33 2 . DOUB C5 C4 yes N 2 . 16138 D33 3 . DOUB C2 N3 yes N 3 . 16138 D33 4 . SING N1 C5 yes N 4 . 16138 D33 5 . SING N1 C2 yes N 5 . 16138 D33 6 . SING P O5' no N 6 . 16138 D33 7 . SING P OP2 no N 7 . 16138 D33 8 . DOUB OP1 P no N 8 . 16138 D33 9 . SING OP2 HOP2 no N 9 . 16138 D33 10 . SING C5' O5' no N 10 . 16138 D33 11 . SING C5' C4' no N 11 . 16138 D33 12 . SING C5' H25' no N 12 . 16138 D33 13 . SING C4' O4' no N 13 . 16138 D33 14 . SING C4' C3' no N 14 . 16138 D33 15 . SING O4' C1' no N 15 . 16138 D33 16 . SING C1' N1 no N 16 . 16138 D33 17 . SING C1' C2' no N 17 . 16138 D33 18 . SING N3 C4 yes N 18 . 16138 D33 19 . SING C2' H22' no N 19 . 16138 D33 20 . SING C2' H12' no N 20 . 16138 D33 21 . SING C3' C2' no N 21 . 16138 D33 22 . SING C3' H3' no N 22 . 16138 D33 23 . SING O3' C3' no N 23 . 16138 D33 24 . SING O3' HO3' no N 24 . 16138 D33 25 . SING H15' C5' no N 25 . 16138 D33 26 . SING H4' C4' no N 26 . 16138 D33 27 . SING H1' C1' no N 27 . 16138 D33 28 . SING H55 C5 no N 28 . 16138 D33 29 . SING H22 C2 no N 29 . 16138 D33 30 . SING P OP3 no N 30 . 16138 D33 31 . SING OP3 HOP3 no N 31 . 16138 D33 stop_ save_ save_chem_comp_AG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_AG _Chem_comp.Entry_ID 16138 _Chem_comp.ID AG _Chem_comp.Provenance . _Chem_comp.Name 'SILVER ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code AG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-10-15 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code AG _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ag _Chem_comp.Formula_weight 107.868 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Nov 18 18:10:19 2008 ; _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 [Ag+] SMILES ACDLabs 10.04 16138 AG [Ag+] SMILES CACTVS 3.341 16138 AG [Ag+] SMILES 'OpenEye OEToolkits' 1.5.0 16138 AG [Ag+] SMILES_CANONICAL CACTVS 3.341 16138 AG [Ag+] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16138 AG FOIXSVOLVBLSDH-UHFFFAOYAQ InChIKey InChI 1.02b 16138 AG InChI=1/Ag/q+1 InChI InChI 1.02b 16138 AG 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 silver(1+) 'SYSTEMATIC NAME' ACDLabs 10.04 16138 AG 'silver(+1) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16138 AG 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 AG . AG . . AG . . N 1 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 16138 AG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16138 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'DNA (34-MER)' 'natural abundance' . . 1 $DNA_(34-MER) . . . 0.3 0.5 mM . . . . 16138 1 2 'sodium perchlorate' 'natural abundance' . . . . . . 120 . . mM . . . . 16138 1 3 'SILVER ION' 'natural abundance' . . 2 $AG . . . 0.9 1.5 mM . . . . 16138 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16138 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'DNA (34-MER)' 'natural abundance' . . 1 $DNA_(34-MER) . . . 0.3 0.5 mM . . . . 16138 2 2 'sodium perchlorate' 'natural abundance' . . . . . . 120 . . mM . . . . 16138 2 3 'SILVER ION' 'natural abundance' . . 2 $AG . . . 0.9 1.5 mM . . . . 16138 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 16138 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.12 . M 16138 1 pD 7.2 . pH 16138 1 pressure 1 . atm 16138 1 temperature 298 . K 16138 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 16138 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.12 . M 16138 2 pH 7.2 . pH 16138 2 pressure 1 . atm 16138 2 temperature 278 . K 16138 2 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 16138 _Software.ID 1 _Software.Name TOPSPIN _Software.Version '1.3, 2.0, 2.1' _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 16138 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16138 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16138 _Software.ID 2 _Software.Name SPARKY _Software.Version 3.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16138 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16138 2 'data analysis' 16138 2 'peak picking' 16138 2 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 16138 _Software.ID 3 _Software.Name DYANA _Software.Version 1.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Braun and Wuthrich' . . 16138 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16138 3 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 16138 _Software.ID 4 _Software.Name 'X-PLOR NIH' _Software.Version 2.15 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 16138 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16138 4 'structure solution' 16138 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16138 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'equipped with a CRYO TXI with an actively shielded z-gradient coil' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16138 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details '5 mm QNP (1H,13C,31P,19F) with an actively shielded z-gradient coil and ATM' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AV-2 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 400 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 16138 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 700 'equipped with a CRYO TXI with an actively shielded z-gradient coil' . . 16138 1 2 spectrometer_2 Bruker AV-2 . 400 '5 mm QNP (1H,13C,31P,19F) with an actively shielded z-gradient coil and ATM' . . 16138 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 16138 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16138 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16138 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16138 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16138 1 5 '1D 31P' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16138 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16138 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 16138 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16138 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16138 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 16138 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 DT H1' H 1 5.949 0.002 . 1 . . . . 1 T H1' . 16138 1 2 . 1 1 1 1 DT H2' H 1 2.054 0.003 . 1 . . . . 1 T H2' . 16138 1 3 . 1 1 1 1 DT H2'' H 1 2.446 0.003 . 1 . . . . 1 T H2'' . 16138 1 4 . 1 1 1 1 DT H3' H 1 4.648 0.002 . 1 . . . . 1 T H3' . 16138 1 5 . 1 1 1 1 DT H4' H 1 4.043 0.002 . 1 . . . . 1 T H4' . 16138 1 6 . 1 1 1 1 DT H5' H 1 3.679 0.003 . 1 . . . . 1 T H5' . 16138 1 7 . 1 1 1 1 DT H5'' H 1 3.679 0.003 . 1 . . . . 1 T H5'' . 16138 1 8 . 1 1 1 1 DT H6 H 1 7.499 0.002 . 1 . . . . 1 T H6 . 16138 1 9 . 1 1 1 1 DT H71 H 1 1.650 0.003 . 1 . . . . 1 T H7 . 16138 1 10 . 1 1 1 1 DT H72 H 1 1.650 0.003 . 1 . . . . 1 T H7 . 16138 1 11 . 1 1 1 1 DT H73 H 1 1.650 0.003 . 1 . . . . 1 T H7 . 16138 1 12 . 1 1 2 2 DT H1' H 1 5.556 0.002 . 1 . . . . 2 T H1' . 16138 1 13 . 1 1 2 2 DT H2' H 1 2.064 0.003 . 1 . . . . 2 T H2' . 16138 1 14 . 1 1 2 2 DT H2'' H 1 2.363 0.002 . 1 . . . . 2 T H2'' . 16138 1 15 . 1 1 2 2 DT H3' H 1 4.808 0.003 . 1 . . . . 2 T H3' . 16138 1 16 . 1 1 2 2 DT H4' H 1 4.091 0.002 . 1 . . . . 2 T H4' . 16138 1 17 . 1 1 2 2 DT H5' H 1 4.032 0.002 . 1 . . . . 2 T H5' . 16138 1 18 . 1 1 2 2 DT H5'' H 1 3.977 0.003 . 1 . . . . 2 T H5'' . 16138 1 19 . 1 1 2 2 DT H6 H 1 7.444 0.002 . 1 . . . . 2 T H6 . 16138 1 20 . 1 1 2 2 DT H71 H 1 1.716 0.002 . 1 . . . . 2 T H7 . 16138 1 21 . 1 1 2 2 DT H72 H 1 1.716 0.002 . 1 . . . . 2 T H7 . 16138 1 22 . 1 1 2 2 DT H73 H 1 1.716 0.002 . 1 . . . . 2 T H7 . 16138 1 23 . 1 1 3 3 DA H1' H 1 5.891 0.003 . 1 . . . . 3 A H1' . 16138 1 24 . 1 1 3 3 DA H2 H 1 7.007 0.002 . 1 . . . . 3 A H2 . 16138 1 25 . 1 1 3 3 DA H2' H 1 2.760 0.002 . 1 . . . . 3 A H2' . 16138 1 26 . 1 1 3 3 DA H2'' H 1 2.876 0.003 . 1 . . . . 3 A H2'' . 16138 1 27 . 1 1 3 3 DA H3' H 1 5.011 0.001 . 1 . . . . 3 A H3' . 16138 1 28 . 1 1 3 3 DA H4' H 1 4.378 0.002 . 1 . . . . 3 A H4' . 16138 1 29 . 1 1 3 3 DA H5' H 1 4.035 0.003 . 1 . . . . 3 A H5' . 16138 1 30 . 1 1 3 3 DA H5'' H 1 4.099 0.003 . 1 . . . . 3 A H5'' . 16138 1 31 . 1 1 3 3 DA H8 H 1 8.267 0.002 . 1 . . . . 3 A H8 . 16138 1 32 . 1 1 4 4 DA H1' H 1 6.160 0.003 . 1 . . . . 4 A H1' . 16138 1 33 . 1 1 4 4 DA H2 H 1 7.563 0.001 . 1 . . . . 4 A H2 . 16138 1 34 . 1 1 4 4 DA H2' H 1 2.555 0.003 . 1 . . . . 4 A H2' . 16138 1 35 . 1 1 4 4 DA H2'' H 1 2.875 0.003 . 1 . . . . 4 A H2'' . 16138 1 36 . 1 1 4 4 DA H3' H 1 4.962 0.003 . 1 . . . . 4 A H3' . 16138 1 37 . 1 1 4 4 DA H4' H 1 4.448 0.001 . 1 . . . . 4 A H4' . 16138 1 38 . 1 1 4 4 DA H5' H 1 4.210 0.002 . 1 . . . . 4 A H5' . 16138 1 39 . 1 1 4 4 DA H5'' H 1 4.241 0.003 . 1 . . . . 4 A H5'' . 16138 1 40 . 1 1 4 4 DA H8 H 1 8.147 0.003 . 1 . . . . 4 A H8 . 16138 1 41 . 1 1 5 5 DT H1' H 1 5.860 0.002 . 1 . . . . 5 T H1' . 16138 1 42 . 1 1 5 5 DT H2' H 1 1.961 0.002 . 1 . . . . 5 T H2' . 16138 1 43 . 1 1 5 5 DT H2'' H 1 2.497 0.003 . 1 . . . . 5 T H2'' . 16138 1 44 . 1 1 5 5 DT H3' H 1 4.781 0.002 . 1 . . . . 5 T H3' . 16138 1 45 . 1 1 5 5 DT H4' H 1 4.139 0.003 . 1 . . . . 5 T H4' . 16138 1 46 . 1 1 5 5 DT H5' H 1 4.098 0.002 . 1 . . . . 5 T H5' . 16138 1 47 . 1 1 5 5 DT H5'' H 1 4.265 0.003 . 1 . . . . 5 T H5'' . 16138 1 48 . 1 1 5 5 DT H6 H 1 7.112 0.002 . 1 . . . . 5 T H6 . 16138 1 49 . 1 1 5 5 DT H71 H 1 1.243 0.002 . 1 . . . . 5 T H7 . 16138 1 50 . 1 1 5 5 DT H72 H 1 1.243 0.002 . 1 . . . . 5 T H7 . 16138 1 51 . 1 1 5 5 DT H73 H 1 1.243 0.002 . 1 . . . . 5 T H7 . 16138 1 52 . 1 1 6 6 DT H1' H 1 6.050 0.003 . 1 . . . . 6 T H1' . 16138 1 53 . 1 1 6 6 DT H2' H 1 2.127 0.002 . 1 . . . . 6 T H2' . 16138 1 54 . 1 1 6 6 DT H2'' H 1 2.540 0.003 . 1 . . . . 6 T H2'' . 16138 1 55 . 1 1 6 6 DT H3' H 1 4.839 0.003 . 1 . . . . 6 T H3' . 16138 1 56 . 1 1 6 6 DT H4' H 1 4.140 0.002 . 1 . . . . 6 T H4' . 16138 1 57 . 1 1 6 6 DT H5'' H 1 4.051 0.003 . 1 . . . . 6 T H5'' . 16138 1 58 . 1 1 6 6 DT H6 H 1 7.410 0.003 . 1 . . . . 6 T H6 . 16138 1 59 . 1 1 6 6 DT H71 H 1 1.506 0.003 . 1 . . . . 6 T H7 . 16138 1 60 . 1 1 6 6 DT H72 H 1 1.506 0.003 . 1 . . . . 6 T H7 . 16138 1 61 . 1 1 6 6 DT H73 H 1 1.506 0.003 . 1 . . . . 6 T H7 . 16138 1 62 . 1 1 7 7 DT H1' H 1 5.862 0.001 . 1 . . . . 7 T H1' . 16138 1 63 . 1 1 7 7 DT H2' H 1 2.099 0.002 . 1 . . . . 7 T H2' . 16138 1 64 . 1 1 7 7 DT H2'' H 1 2.511 0.002 . 1 . . . . 7 T H2'' . 16138 1 65 . 1 1 7 7 DT H3' H 1 4.821 0.003 . 1 . . . . 7 T H3' . 16138 1 66 . 1 1 7 7 DT H4' H 1 4.078 0.003 . 1 . . . . 7 T H4' . 16138 1 67 . 1 1 7 7 DT H5' H 1 4.217 0.002 . 1 . . . . 7 T H5' . 16138 1 68 . 1 1 7 7 DT H5'' H 1 4.055 0.001 . 1 . . . . 7 T H5'' . 16138 1 69 . 1 1 7 7 DT H6 H 1 7.363 0.002 . 1 . . . . 7 T H6 . 16138 1 70 . 1 1 7 7 DT H71 H 1 1.633 0.002 . 1 . . . . 7 T H7 . 16138 1 71 . 1 1 7 7 DT H72 H 1 1.633 0.002 . 1 . . . . 7 T H7 . 16138 1 72 . 1 1 7 7 DT H73 H 1 1.633 0.002 . 1 . . . . 7 T H7 . 16138 1 73 . 1 1 8 8 D33 H1' H 1 5.637 0.002 . 1 . . . . 8 X H1' . 16138 1 74 . 1 1 8 8 D33 H2 H 1 7.247 0.001 . 1 . . . . 8 X H2 . 16138 1 75 . 1 1 8 8 D33 H2' H 1 2.151 0.002 . 1 . . . . 8 X H2' . 16138 1 76 . 1 1 8 8 D33 H2'' H 1 2.546 0.001 . 1 . . . . 8 X H2'' . 16138 1 77 . 1 1 8 8 D33 H3' H 1 4.815 0.002 . 1 . . . . 8 X H3' . 16138 1 78 . 1 1 8 8 D33 H4 H 1 6.591 0.002 . 1 . . . . 8 X H4 . 16138 1 79 . 1 1 8 8 D33 H4' H 1 4.194 0.002 . 1 . . . . 8 X H4' . 16138 1 80 . 1 1 8 8 D33 H5 H 1 7.222 0.002 . 1 . . . . 8 X H5 . 16138 1 81 . 1 1 8 8 D33 H5' H 1 4.077 0.001 . 1 . . . . 8 X H5' . 16138 1 82 . 1 1 8 8 D33 H5'' H 1 4.036 0.001 . 1 . . . . 8 X H5'' . 16138 1 83 . 1 1 9 9 D33 H1' H 1 5.534 0.002 . 1 . . . . 9 X H1' . 16138 1 84 . 1 1 9 9 D33 H2 H 1 7.109 0.002 . 1 . . . . 9 X H2 . 16138 1 85 . 1 1 9 9 D33 H2' H 1 2.111 0.002 . 1 . . . . 9 X H2' . 16138 1 86 . 1 1 9 9 D33 H2'' H 1 2.511 0.002 . 1 . . . . 9 X H2'' . 16138 1 87 . 1 1 9 9 D33 H3' H 1 4.789 0.002 . 1 . . . . 9 X H3' . 16138 1 88 . 1 1 9 9 D33 H4 H 1 6.280 0.002 . 1 . . . . 9 X H4 . 16138 1 89 . 1 1 9 9 D33 H4' H 1 4.186 0.002 . 1 . . . . 9 X H4' . 16138 1 90 . 1 1 9 9 D33 H5 H 1 7.002 0.002 . 1 . . . . 9 X H5 . 16138 1 91 . 1 1 9 9 D33 H5'' H 1 4.023 0.001 . 1 . . . . 9 X H5'' . 16138 1 92 . 1 1 10 10 D33 H1' H 1 5.339 0.002 . 1 . . . . 10 X H1' . 16138 1 93 . 1 1 10 10 D33 H2 H 1 6.927 0.002 . 1 . . . . 10 X H2 . 16138 1 94 . 1 1 10 10 D33 H2' H 1 1.922 0.002 . 1 . . . . 10 X H2' . 16138 1 95 . 1 1 10 10 D33 H2'' H 1 2.315 0.002 . 1 . . . . 10 X H2'' . 16138 1 96 . 1 1 10 10 D33 H3' H 1 4.763 0.001 . 1 . . . . 10 X H3' . 16138 1 97 . 1 1 10 10 D33 H4 H 1 5.960 0.002 . 1 . . . . 10 X H4 . 16138 1 98 . 1 1 10 10 D33 H4' H 1 4.097 0.001 . 1 . . . . 10 X H4' . 16138 1 99 . 1 1 10 10 D33 H5 H 1 6.774 0.002 . 1 . . . . 10 X H5 . 16138 1 100 . 1 1 10 10 D33 H5'' H 1 3.959 0.003 . 1 . . . . 10 X H5'' . 16138 1 101 . 1 1 11 11 DA H1' H 1 5.645 0.002 . 1 . . . . 11 A H1' . 16138 1 102 . 1 1 11 11 DA H2 H 1 7.073 0.002 . 1 . . . . 11 A H2 . 16138 1 103 . 1 1 11 11 DA H2' H 1 2.655 0.002 . 1 . . . . 11 A H2' . 16138 1 104 . 1 1 11 11 DA H2'' H 1 2.766 0.003 . 1 . . . . 11 A H2'' . 16138 1 105 . 1 1 11 11 DA H3' H 1 4.932 0.003 . 1 . . . . 11 A H3' . 16138 1 106 . 1 1 11 11 DA H4' H 1 4.266 0.003 . 1 . . . . 11 A H4' . 16138 1 107 . 1 1 11 11 DA H5' H 1 4.013 0.002 . 1 . . . . 11 A H5' . 16138 1 108 . 1 1 11 11 DA H5'' H 1 3.906 0.003 . 1 . . . . 11 A H5'' . 16138 1 109 . 1 1 11 11 DA H8 H 1 8.141 0.002 . 1 . . . . 11 A H8 . 16138 1 110 . 1 1 12 12 DA H1' H 1 5.799 0.003 . 1 . . . . 12 A H1' . 16138 1 111 . 1 1 12 12 DA H2 H 1 6.947 0.003 . 1 . . . . 12 A H2 . 16138 1 112 . 1 1 12 12 DA H2' H 1 2.516 0.003 . 1 . . . . 12 A H2' . 16138 1 113 . 1 1 12 12 DA H2'' H 1 2.792 0.003 . 1 . . . . 12 A H2'' . 16138 1 114 . 1 1 12 12 DA H3' H 1 4.943 0.003 . 1 . . . . 12 A H3' . 16138 1 115 . 1 1 12 12 DA H4' H 1 4.346 0.002 . 1 . . . . 12 A H4' . 16138 1 116 . 1 1 12 12 DA H5'' H 1 4.123 0.002 . 1 . . . . 12 A H5'' . 16138 1 117 . 1 1 12 12 DA H8 H 1 7.941 0.002 . 1 . . . . 12 A H8 . 16138 1 118 . 1 1 13 13 DA H1' H 1 6.032 0.002 . 1 . . . . 13 A H1' . 16138 1 119 . 1 1 13 13 DA H2 H 1 7.529 0.001 . 1 . . . . 13 A H2 . 16138 1 120 . 1 1 13 13 DA H2' H 1 2.443 0.003 . 1 . . . . 13 A H2' . 16138 1 121 . 1 1 13 13 DA H2'' H 1 2.820 0.003 . 1 . . . . 13 A H2'' . 16138 1 122 . 1 1 13 13 DA H3' H 1 4.904 0.002 . 1 . . . . 13 A H3' . 16138 1 123 . 1 1 13 13 DA H4' H 1 4.372 0.002 . 1 . . . . 13 A H4' . 16138 1 124 . 1 1 13 13 DA H5' H 1 4.149 0.002 . 1 . . . . 13 A H5' . 16138 1 125 . 1 1 13 13 DA H5'' H 1 4.176 0.002 . 1 . . . . 13 A H5'' . 16138 1 126 . 1 1 13 13 DA H8 H 1 7.973 0.003 . 1 . . . . 13 A H8 . 16138 1 127 . 1 1 14 14 DT H1' H 1 5.797 0.001 . 1 . . . . 14 T H1' . 16138 1 128 . 1 1 14 14 DT H2' H 1 1.835 0.002 . 1 . . . . 14 T H2' . 16138 1 129 . 1 1 14 14 DT H2'' H 1 2.408 0.002 . 1 . . . . 14 T H2'' . 16138 1 130 . 1 1 14 14 DT H3' H 1 4.750 0.001 . 1 . . . . 14 T H3' . 16138 1 131 . 1 1 14 14 DT H4' H 1 4.107 0.003 . 1 . . . . 14 T H4' . 16138 1 132 . 1 1 14 14 DT H5' H 1 4.035 0.002 . 1 . . . . 14 T H5' . 16138 1 133 . 1 1 14 14 DT H5'' H 1 4.240 0.002 . 1 . . . . 14 T H5'' . 16138 1 134 . 1 1 14 14 DT H6 H 1 7.018 0.003 . 1 . . . . 14 T H6 . 16138 1 135 . 1 1 14 14 DT H71 H 1 1.174 0.002 . 1 . . . . 14 T H7 . 16138 1 136 . 1 1 14 14 DT H72 H 1 1.174 0.002 . 1 . . . . 14 T H7 . 16138 1 137 . 1 1 14 14 DT H73 H 1 1.174 0.002 . 1 . . . . 14 T H7 . 16138 1 138 . 1 1 15 15 DT H1' H 1 5.633 0.002 . 1 . . . . 15 T H1' . 16138 1 139 . 1 1 15 15 DT H2' H 1 1.776 0.003 . 1 . . . . 15 T H2' . 16138 1 140 . 1 1 15 15 DT H2'' H 1 2.201 0.003 . 1 . . . . 15 T H2'' . 16138 1 141 . 1 1 15 15 DT H3' H 1 4.775 0.001 . 1 . . . . 15 T H3' . 16138 1 142 . 1 1 15 15 DT H4' H 1 4.022 0.003 . 1 . . . . 15 T H4' . 16138 1 143 . 1 1 15 15 DT H5' H 1 4.000 0.003 . 1 . . . . 15 T H5' . 16138 1 144 . 1 1 15 15 DT H5'' H 1 4.063 0.001 . 1 . . . . 15 T H5'' . 16138 1 145 . 1 1 15 15 DT H6 H 1 7.165 0.002 . 1 . . . . 15 T H6 . 16138 1 146 . 1 1 15 15 DT H71 H 1 1.538 0.002 . 1 . . . . 15 T H7 . 16138 1 147 . 1 1 15 15 DT H72 H 1 1.538 0.002 . 1 . . . . 15 T H7 . 16138 1 148 . 1 1 15 15 DT H73 H 1 1.538 0.002 . 1 . . . . 15 T H7 . 16138 1 149 . 1 1 16 16 DA H1' H 1 5.874 0.003 . 1 . . . . 16 A H1' . 16138 1 150 . 1 1 16 16 DA H2 H 1 7.292 0.002 . 1 . . . . 16 A H2 . 16138 1 151 . 1 1 16 16 DA H2' H 1 2.585 0.002 . 1 . . . . 16 A H2' . 16138 1 152 . 1 1 16 16 DA H2'' H 1 2.688 0.002 . 1 . . . . 16 A H2'' . 16138 1 153 . 1 1 16 16 DA H3' H 1 4.938 0.002 . 1 . . . . 16 A H3' . 16138 1 154 . 1 1 16 16 DA H4' H 1 4.282 0.003 . 1 . . . . 16 A H4' . 16138 1 155 . 1 1 16 16 DA H5' H 1 4.042 0.002 . 1 . . . . 16 A H5' . 16138 1 156 . 1 1 16 16 DA H5'' H 1 3.992 0.003 . 1 . . . . 16 A H5'' . 16138 1 157 . 1 1 16 16 DA H8 H 1 8.041 0.002 . 1 . . . . 16 A H8 . 16138 1 158 . 1 1 17 17 DA H1' H 1 6.140 0.003 . 1 . . . . 17 A H1' . 16138 1 159 . 1 1 17 17 DA H2 H 1 7.663 0.002 . 1 . . . . 17 A H2 . 16138 1 160 . 1 1 17 17 DA H2' H 1 2.502 0.001 . 1 . . . . 17 A H2' . 16138 1 161 . 1 1 17 17 DA H2'' H 1 2.296 0.002 . 1 . . . . 17 A H2'' . 16138 1 162 . 1 1 17 17 DA H3' H 1 4.614 0.003 . 1 . . . . 17 A H3' . 16138 1 163 . 1 1 17 17 DA H4' H 1 4.143 0.003 . 1 . . . . 17 A H4' . 16138 1 164 . 1 1 17 17 DA H5' H 1 4.193 0.003 . 1 . . . . 17 A H5' . 16138 1 165 . 1 1 17 17 DA H5'' H 1 4.078 0.003 . 1 . . . . 17 A H5'' . 16138 1 166 . 1 1 17 17 DA H8 H 1 8.030 0.003 . 1 . . . . 17 A H8 . 16138 1 167 . 1 1 18 18 DT H1' H 1 5.949 0.002 . 1 . . . . 18 T H1' . 16138 1 168 . 1 1 18 18 DT H2' H 1 2.054 0.003 . 1 . . . . 18 T H2' . 16138 1 169 . 1 1 18 18 DT H2'' H 1 2.446 0.003 . 1 . . . . 18 T H2'' . 16138 1 170 . 1 1 18 18 DT H3' H 1 4.648 0.002 . 1 . . . . 18 T H3' . 16138 1 171 . 1 1 18 18 DT H4' H 1 4.043 0.002 . 1 . . . . 18 T H4' . 16138 1 172 . 1 1 18 18 DT H5' H 1 3.679 0.003 . 1 . . . . 18 T H5' . 16138 1 173 . 1 1 18 18 DT H5'' H 1 3.679 0.003 . 1 . . . . 18 T H5'' . 16138 1 174 . 1 1 18 18 DT H6 H 1 7.499 0.002 . 1 . . . . 18 T H6 . 16138 1 175 . 1 1 18 18 DT H71 H 1 1.650 0.003 . 1 . . . . 18 T H7 . 16138 1 176 . 1 1 18 18 DT H72 H 1 1.650 0.003 . 1 . . . . 18 T H7 . 16138 1 177 . 1 1 18 18 DT H73 H 1 1.650 0.003 . 1 . . . . 18 T H7 . 16138 1 178 . 1 1 19 19 DT H1' H 1 5.556 0.002 . 1 . . . . 19 T H1' . 16138 1 179 . 1 1 19 19 DT H2' H 1 2.064 0.003 . 1 . . . . 19 T H2' . 16138 1 180 . 1 1 19 19 DT H2'' H 1 2.363 0.002 . 1 . . . . 19 T H2'' . 16138 1 181 . 1 1 19 19 DT H3' H 1 4.808 0.003 . 1 . . . . 19 T H3' . 16138 1 182 . 1 1 19 19 DT H4' H 1 4.091 0.002 . 1 . . . . 19 T H4' . 16138 1 183 . 1 1 19 19 DT H5' H 1 4.032 0.002 . 1 . . . . 19 T H5' . 16138 1 184 . 1 1 19 19 DT H5'' H 1 3.977 0.003 . 1 . . . . 19 T H5'' . 16138 1 185 . 1 1 19 19 DT H6 H 1 7.444 0.002 . 1 . . . . 19 T H6 . 16138 1 186 . 1 1 19 19 DT H71 H 1 1.716 0.002 . 1 . . . . 19 T H7 . 16138 1 187 . 1 1 19 19 DT H72 H 1 1.716 0.002 . 1 . . . . 19 T H7 . 16138 1 188 . 1 1 19 19 DT H73 H 1 1.716 0.002 . 1 . . . . 19 T H7 . 16138 1 189 . 1 1 20 20 DA H1' H 1 5.891 0.003 . 1 . . . . 20 A H1' . 16138 1 190 . 1 1 20 20 DA H2 H 1 7.007 0.002 . 1 . . . . 20 A H2 . 16138 1 191 . 1 1 20 20 DA H2' H 1 2.760 0.002 . 1 . . . . 20 A H2' . 16138 1 192 . 1 1 20 20 DA H2'' H 1 2.876 0.003 . 1 . . . . 20 A H2'' . 16138 1 193 . 1 1 20 20 DA H3' H 1 5.011 0.001 . 1 . . . . 20 A H3' . 16138 1 194 . 1 1 20 20 DA H4' H 1 4.378 0.002 . 1 . . . . 20 A H4' . 16138 1 195 . 1 1 20 20 DA H5' H 1 4.035 0.003 . 1 . . . . 20 A H5' . 16138 1 196 . 1 1 20 20 DA H5'' H 1 4.099 0.003 . 1 . . . . 20 A H5'' . 16138 1 197 . 1 1 20 20 DA H8 H 1 8.267 0.002 . 1 . . . . 20 A H8 . 16138 1 198 . 1 1 21 21 DA H1' H 1 6.160 0.003 . 1 . . . . 21 A H1' . 16138 1 199 . 1 1 21 21 DA H2 H 1 7.563 0.001 . 1 . . . . 21 A H2 . 16138 1 200 . 1 1 21 21 DA H2' H 1 2.555 0.003 . 1 . . . . 21 A H2' . 16138 1 201 . 1 1 21 21 DA H2'' H 1 2.875 0.003 . 1 . . . . 21 A H2'' . 16138 1 202 . 1 1 21 21 DA H3' H 1 4.962 0.003 . 1 . . . . 21 A H3' . 16138 1 203 . 1 1 21 21 DA H4' H 1 4.448 0.001 . 1 . . . . 21 A H4' . 16138 1 204 . 1 1 21 21 DA H5' H 1 4.210 0.002 . 1 . . . . 21 A H5' . 16138 1 205 . 1 1 21 21 DA H5'' H 1 4.241 0.003 . 1 . . . . 21 A H5'' . 16138 1 206 . 1 1 21 21 DA H8 H 1 8.147 0.003 . 1 . . . . 21 A H8 . 16138 1 207 . 1 1 22 22 DT H1' H 1 5.860 0.002 . 1 . . . . 22 T H1' . 16138 1 208 . 1 1 22 22 DT H2' H 1 1.961 0.002 . 1 . . . . 22 T H2' . 16138 1 209 . 1 1 22 22 DT H2'' H 1 2.497 0.003 . 1 . . . . 22 T H2'' . 16138 1 210 . 1 1 22 22 DT H3' H 1 4.781 0.002 . 1 . . . . 22 T H3' . 16138 1 211 . 1 1 22 22 DT H4' H 1 4.139 0.003 . 1 . . . . 22 T H4' . 16138 1 212 . 1 1 22 22 DT H5' H 1 4.098 0.002 . 1 . . . . 22 T H5' . 16138 1 213 . 1 1 22 22 DT H5'' H 1 4.265 0.003 . 1 . . . . 22 T H5'' . 16138 1 214 . 1 1 22 22 DT H6 H 1 7.112 0.002 . 1 . . . . 22 T H6 . 16138 1 215 . 1 1 22 22 DT H71 H 1 1.243 0.002 . 1 . . . . 22 T H7 . 16138 1 216 . 1 1 22 22 DT H72 H 1 1.243 0.002 . 1 . . . . 22 T H7 . 16138 1 217 . 1 1 22 22 DT H73 H 1 1.243 0.002 . 1 . . . . 22 T H7 . 16138 1 218 . 1 1 23 23 DT H1' H 1 6.050 0.003 . 1 . . . . 23 T H1' . 16138 1 219 . 1 1 23 23 DT H2' H 1 2.127 0.002 . 1 . . . . 23 T H2' . 16138 1 220 . 1 1 23 23 DT H2'' H 1 2.540 0.003 . 1 . . . . 23 T H2'' . 16138 1 221 . 1 1 23 23 DT H3' H 1 4.839 0.003 . 1 . . . . 23 T H3' . 16138 1 222 . 1 1 23 23 DT H4' H 1 4.140 0.002 . 1 . . . . 23 T H4' . 16138 1 223 . 1 1 23 23 DT H5'' H 1 4.051 0.003 . 1 . . . . 23 T H5'' . 16138 1 224 . 1 1 23 23 DT H6 H 1 7.410 0.003 . 1 . . . . 23 T H6 . 16138 1 225 . 1 1 23 23 DT H71 H 1 1.506 0.003 . 1 . . . . 23 T H7 . 16138 1 226 . 1 1 23 23 DT H72 H 1 1.506 0.003 . 1 . . . . 23 T H7 . 16138 1 227 . 1 1 23 23 DT H73 H 1 1.506 0.003 . 1 . . . . 23 T H7 . 16138 1 228 . 1 1 24 24 DT H1' H 1 5.862 0.001 . 1 . . . . 24 T H1' . 16138 1 229 . 1 1 24 24 DT H2' H 1 2.099 0.002 . 1 . . . . 24 T H2' . 16138 1 230 . 1 1 24 24 DT H2'' H 1 2.511 0.002 . 1 . . . . 24 T H2'' . 16138 1 231 . 1 1 24 24 DT H3' H 1 4.821 0.003 . 1 . . . . 24 T H3' . 16138 1 232 . 1 1 24 24 DT H4' H 1 4.078 0.003 . 1 . . . . 24 T H4' . 16138 1 233 . 1 1 24 24 DT H5' H 1 4.217 0.002 . 1 . . . . 24 T H5' . 16138 1 234 . 1 1 24 24 DT H5'' H 1 4.055 0.001 . 1 . . . . 24 T H5'' . 16138 1 235 . 1 1 24 24 DT H6 H 1 7.363 0.002 . 1 . . . . 24 T H6 . 16138 1 236 . 1 1 24 24 DT H71 H 1 1.633 0.002 . 1 . . . . 24 T H7 . 16138 1 237 . 1 1 24 24 DT H72 H 1 1.633 0.002 . 1 . . . . 24 T H7 . 16138 1 238 . 1 1 24 24 DT H73 H 1 1.633 0.002 . 1 . . . . 24 T H7 . 16138 1 239 . 1 1 25 25 D33 H1' H 1 5.637 0.002 . 1 . . . . 25 X H1' . 16138 1 240 . 1 1 25 25 D33 H2 H 1 7.247 0.001 . 1 . . . . 25 X H2 . 16138 1 241 . 1 1 25 25 D33 H2' H 1 2.151 0.002 . 1 . . . . 25 X H2' . 16138 1 242 . 1 1 25 25 D33 H2'' H 1 2.546 0.001 . 1 . . . . 25 X H2'' . 16138 1 243 . 1 1 25 25 D33 H3' H 1 4.815 0.002 . 1 . . . . 25 X H3' . 16138 1 244 . 1 1 25 25 D33 H4 H 1 6.591 0.002 . 1 . . . . 25 X H4 . 16138 1 245 . 1 1 25 25 D33 H4' H 1 4.194 0.002 . 1 . . . . 25 X H4' . 16138 1 246 . 1 1 25 25 D33 H5 H 1 7.222 0.002 . 1 . . . . 25 X H5 . 16138 1 247 . 1 1 25 25 D33 H5' H 1 4.077 0.001 . 1 . . . . 25 X H5' . 16138 1 248 . 1 1 25 25 D33 H5'' H 1 4.036 0.001 . 1 . . . . 25 X H5'' . 16138 1 249 . 1 1 26 26 D33 H1' H 1 5.534 0.002 . 1 . . . . 26 X H1' . 16138 1 250 . 1 1 26 26 D33 H2 H 1 7.109 0.002 . 1 . . . . 26 X H2 . 16138 1 251 . 1 1 26 26 D33 H2' H 1 2.111 0.002 . 1 . . . . 26 X H2' . 16138 1 252 . 1 1 26 26 D33 H2'' H 1 2.511 0.002 . 1 . . . . 26 X H2'' . 16138 1 253 . 1 1 26 26 D33 H3' H 1 4.789 0.002 . 1 . . . . 26 X H3' . 16138 1 254 . 1 1 26 26 D33 H4 H 1 6.280 0.002 . 1 . . . . 26 X H4 . 16138 1 255 . 1 1 26 26 D33 H4' H 1 4.186 0.002 . 1 . . . . 26 X H4' . 16138 1 256 . 1 1 26 26 D33 H5 H 1 7.002 0.002 . 1 . . . . 26 X H5 . 16138 1 257 . 1 1 26 26 D33 H5'' H 1 4.023 0.001 . 1 . . . . 26 X H5'' . 16138 1 258 . 1 1 27 27 D33 H1' H 1 5.339 0.002 . 1 . . . . 27 X H1' . 16138 1 259 . 1 1 27 27 D33 H2 H 1 6.927 0.002 . 1 . . . . 27 X H2 . 16138 1 260 . 1 1 27 27 D33 H2' H 1 1.922 0.002 . 1 . . . . 27 X H2' . 16138 1 261 . 1 1 27 27 D33 H2'' H 1 2.315 0.002 . 1 . . . . 27 X H2'' . 16138 1 262 . 1 1 27 27 D33 H3' H 1 4.763 0.001 . 1 . . . . 27 X H3' . 16138 1 263 . 1 1 27 27 D33 H4 H 1 5.960 0.002 . 1 . . . . 27 X H4 . 16138 1 264 . 1 1 27 27 D33 H4' H 1 4.097 0.001 . 1 . . . . 27 X H4' . 16138 1 265 . 1 1 27 27 D33 H5 H 1 6.774 0.002 . 1 . . . . 27 X H5 . 16138 1 266 . 1 1 27 27 D33 H5'' H 1 3.959 0.003 . 1 . . . . 27 X H5'' . 16138 1 267 . 1 1 28 28 DA H1' H 1 5.645 0.002 . 1 . . . . 28 A H1' . 16138 1 268 . 1 1 28 28 DA H2 H 1 7.073 0.002 . 1 . . . . 28 A H2 . 16138 1 269 . 1 1 28 28 DA H2' H 1 2.655 0.002 . 1 . . . . 28 A H2' . 16138 1 270 . 1 1 28 28 DA H2'' H 1 2.766 0.003 . 1 . . . . 28 A H2'' . 16138 1 271 . 1 1 28 28 DA H3' H 1 4.932 0.003 . 1 . . . . 28 A H3' . 16138 1 272 . 1 1 28 28 DA H4' H 1 4.266 0.003 . 1 . . . . 28 A H4' . 16138 1 273 . 1 1 28 28 DA H5' H 1 4.013 0.002 . 1 . . . . 28 A H5' . 16138 1 274 . 1 1 28 28 DA H5'' H 1 3.906 0.003 . 1 . . . . 28 A H5'' . 16138 1 275 . 1 1 28 28 DA H8 H 1 8.141 0.002 . 1 . . . . 28 A H8 . 16138 1 276 . 1 1 29 29 DA H1' H 1 5.799 0.003 . 1 . . . . 29 A H1' . 16138 1 277 . 1 1 29 29 DA H2 H 1 6.947 0.003 . 1 . . . . 29 A H2 . 16138 1 278 . 1 1 29 29 DA H2' H 1 2.516 0.003 . 1 . . . . 29 A H2' . 16138 1 279 . 1 1 29 29 DA H2'' H 1 2.792 0.003 . 1 . . . . 29 A H2'' . 16138 1 280 . 1 1 29 29 DA H3' H 1 4.943 0.003 . 1 . . . . 29 A H3' . 16138 1 281 . 1 1 29 29 DA H4' H 1 4.346 0.002 . 1 . . . . 29 A H4' . 16138 1 282 . 1 1 29 29 DA H5'' H 1 4.123 0.002 . 1 . . . . 29 A H5'' . 16138 1 283 . 1 1 29 29 DA H8 H 1 7.941 0.002 . 1 . . . . 29 A H8 . 16138 1 284 . 1 1 30 30 DA H1' H 1 6.032 0.002 . 1 . . . . 30 A H1' . 16138 1 285 . 1 1 30 30 DA H2 H 1 7.529 0.001 . 1 . . . . 30 A H2 . 16138 1 286 . 1 1 30 30 DA H2' H 1 2.443 0.003 . 1 . . . . 30 A H2' . 16138 1 287 . 1 1 30 30 DA H2'' H 1 2.820 0.003 . 1 . . . . 30 A H2'' . 16138 1 288 . 1 1 30 30 DA H3' H 1 4.904 0.002 . 1 . . . . 30 A H3' . 16138 1 289 . 1 1 30 30 DA H4' H 1 4.372 0.002 . 1 . . . . 30 A H4' . 16138 1 290 . 1 1 30 30 DA H5' H 1 4.149 0.002 . 1 . . . . 30 A H5' . 16138 1 291 . 1 1 30 30 DA H5'' H 1 4.176 0.002 . 1 . . . . 30 A H5'' . 16138 1 292 . 1 1 30 30 DA H8 H 1 7.973 0.003 . 1 . . . . 30 A H8 . 16138 1 293 . 1 1 31 31 DT H1' H 1 5.797 0.001 . 1 . . . . 31 T H1' . 16138 1 294 . 1 1 31 31 DT H2' H 1 1.835 0.002 . 1 . . . . 31 T H2' . 16138 1 295 . 1 1 31 31 DT H2'' H 1 2.408 0.002 . 1 . . . . 31 T H2'' . 16138 1 296 . 1 1 31 31 DT H3' H 1 4.750 0.001 . 1 . . . . 31 T H3' . 16138 1 297 . 1 1 31 31 DT H4' H 1 4.107 0.003 . 1 . . . . 31 T H4' . 16138 1 298 . 1 1 31 31 DT H5' H 1 4.035 0.002 . 1 . . . . 31 T H5' . 16138 1 299 . 1 1 31 31 DT H5'' H 1 4.240 0.002 . 1 . . . . 31 T H5'' . 16138 1 300 . 1 1 31 31 DT H6 H 1 7.018 0.003 . 1 . . . . 31 T H6 . 16138 1 301 . 1 1 31 31 DT H71 H 1 1.174 0.002 . 1 . . . . 31 T H7 . 16138 1 302 . 1 1 31 31 DT H72 H 1 1.174 0.002 . 1 . . . . 31 T H7 . 16138 1 303 . 1 1 31 31 DT H73 H 1 1.174 0.002 . 1 . . . . 31 T H7 . 16138 1 304 . 1 1 32 32 DT H1' H 1 5.633 0.002 . 1 . . . . 32 T H1' . 16138 1 305 . 1 1 32 32 DT H2' H 1 1.776 0.003 . 1 . . . . 32 T H2' . 16138 1 306 . 1 1 32 32 DT H2'' H 1 2.201 0.003 . 1 . . . . 32 T H2'' . 16138 1 307 . 1 1 32 32 DT H3' H 1 4.775 0.001 . 1 . . . . 32 T H3' . 16138 1 308 . 1 1 32 32 DT H4' H 1 4.022 0.003 . 1 . . . . 32 T H4' . 16138 1 309 . 1 1 32 32 DT H5' H 1 4.000 0.003 . 1 . . . . 32 T H5' . 16138 1 310 . 1 1 32 32 DT H5'' H 1 4.063 0.001 . 1 . . . . 32 T H5'' . 16138 1 311 . 1 1 32 32 DT H6 H 1 7.165 0.002 . 1 . . . . 32 T H6 . 16138 1 312 . 1 1 32 32 DT H71 H 1 1.538 0.002 . 1 . . . . 32 T H7 . 16138 1 313 . 1 1 32 32 DT H72 H 1 1.538 0.002 . 1 . . . . 32 T H7 . 16138 1 314 . 1 1 32 32 DT H73 H 1 1.538 0.002 . 1 . . . . 32 T H7 . 16138 1 315 . 1 1 33 33 DA H1' H 1 5.874 0.003 . 1 . . . . 33 A H1' . 16138 1 316 . 1 1 33 33 DA H2 H 1 7.292 0.002 . 1 . . . . 33 A H2 . 16138 1 317 . 1 1 33 33 DA H2' H 1 2.585 0.002 . 1 . . . . 33 A H2' . 16138 1 318 . 1 1 33 33 DA H2'' H 1 2.688 0.002 . 1 . . . . 33 A H2'' . 16138 1 319 . 1 1 33 33 DA H3' H 1 4.938 0.002 . 1 . . . . 33 A H3' . 16138 1 320 . 1 1 33 33 DA H4' H 1 4.282 0.003 . 1 . . . . 33 A H4' . 16138 1 321 . 1 1 33 33 DA H5' H 1 4.042 0.002 . 1 . . . . 33 A H5' . 16138 1 322 . 1 1 33 33 DA H5'' H 1 3.992 0.003 . 1 . . . . 33 A H5'' . 16138 1 323 . 1 1 33 33 DA H8 H 1 8.041 0.002 . 1 . . . . 33 A H8 . 16138 1 324 . 1 1 34 34 DA H1' H 1 6.140 0.003 . 1 . . . . 34 A H1' . 16138 1 325 . 1 1 34 34 DA H2 H 1 7.663 0.002 . 1 . . . . 34 A H2 . 16138 1 326 . 1 1 34 34 DA H2' H 1 2.502 0.001 . 1 . . . . 34 A H2' . 16138 1 327 . 1 1 34 34 DA H2'' H 1 2.296 0.002 . 1 . . . . 34 A H2'' . 16138 1 328 . 1 1 34 34 DA H3' H 1 4.614 0.003 . 1 . . . . 34 A H3' . 16138 1 329 . 1 1 34 34 DA H4' H 1 4.143 0.003 . 1 . . . . 34 A H4' . 16138 1 330 . 1 1 34 34 DA H5' H 1 4.193 0.003 . 1 . . . . 34 A H5' . 16138 1 331 . 1 1 34 34 DA H5'' H 1 4.078 0.003 . 1 . . . . 34 A H5'' . 16138 1 332 . 1 1 34 34 DA H8 H 1 8.030 0.003 . 1 . . . . 34 A H8 . 16138 1 stop_ save_