data_18430 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18430 _Entry.Title ; Structure and Stability of Duplex DNA Containing (5 S) 5 ,8-Cyclo-2 -Deoxyadenosine: An Oxidative Lesion Repair by NER. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-04-30 _Entry.Accession_date 2012-04-30 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _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 Tatiana Zaliznyak . . . 18430 2 Carlos 'de los Santos' . . . 18430 3 Mark Lukin . . . 18430 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' . 18430 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID '(5 S) 5 ,8-Cyclo-2 -Deoxyadenosine' . 18430 NER . 18430 NMR . 18430 'restrained molecular dynamics' . 18430 'solution structure' . 18430 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18430 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 151 18430 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 2 . . 2013-03-11 2012-04-30 update BMRB 'update entry citation' 18430 1 . . 2012-09-10 2012-04-30 original author 'original release' 18430 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LSF 'BMRB Entry Tracking System' 18430 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18430 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22928555 _Citation.Full_citation . _Citation.Title 'Structure and stability of duplex DNA containing (5'S)-5',8-cyclo-2'-deoxyadenosine: an oxidatively generated lesion repaired by NER.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Chem. Res. Toxicol.' _Citation.Journal_name_full 'Chemical research in toxicology' _Citation.Journal_volume 25 _Citation.Journal_issue 10 _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 2103 _Citation.Page_last 2111 _Citation.Year 2012 _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 Tatiana Zaliznyak . . . 18430 1 2 Mark Lukin . . . 18430 1 3 Carlos 'de los Santos' . . . 18430 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18430 _Assembly.ID 1 _Assembly.Name 'Duplex DNA Containing (5 S) 5 ,8-Cyclo-2 -Deoxyadenosine' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _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 11_mer_oligonucleotide_B 1 $11_mer_oligonucleotide_B A . yes native no no . . . 18430 1 2 11_mer_oligonucleotide_D 2 $11_mer_oligonucleotide_D B . yes native no no . . . 18430 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_11_mer_oligonucleotide_B _Entity.Sf_category entity _Entity.Sf_framecode 11_mer_oligonucleotide_B _Entity.Entry_ID 18430 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 11_mer_oligonucleotide_B _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 CGTACXCATGC _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'X represents (5 S) 5 ,8-Cyclo-2 -Deoxyadenosine' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 11 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment DAC _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 . DC . 18430 1 2 . DG . 18430 1 3 . DT . 18430 1 4 . DA . 18430 1 5 . DC . 18430 1 6 . 02I . 18430 1 7 . DC . 18430 1 8 . DA . 18430 1 9 . DT . 18430 1 10 . DG . 18430 1 11 . DC . 18430 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 18430 1 . DG 2 2 18430 1 . DT 3 3 18430 1 . DA 4 4 18430 1 . DC 5 5 18430 1 . 02I 6 6 18430 1 . DC 7 7 18430 1 . DA 8 8 18430 1 . DT 9 9 18430 1 . DG 10 10 18430 1 . DC 11 11 18430 1 stop_ save_ save_11_mer_oligonucleotide_D _Entity.Sf_category entity _Entity.Sf_framecode 11_mer_oligonucleotide_D _Entity.Entry_ID 18430 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 11_mer_oligonucleotide_D _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID D _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code GCATGTGTACG _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 no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 11 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _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 . DG . 18430 2 2 . DC . 18430 2 3 . DA . 18430 2 4 . DT . 18430 2 5 . DG . 18430 2 6 . DT . 18430 2 7 . DG . 18430 2 8 . DT . 18430 2 9 . DA . 18430 2 10 . DC . 18430 2 11 . DG . 18430 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 . DG 1 1 18430 2 . DC 2 2 18430 2 . DA 3 3 18430 2 . DT 4 4 18430 2 . DG 5 5 18430 2 . DT 6 6 18430 2 . DG 7 7 18430 2 . DT 8 8 18430 2 . DA 9 9 18430 2 . DC 10 10 18430 2 . DG 11 11 18430 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 18430 _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 $11_mer_oligonucleotide_B . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18430 1 2 2 $11_mer_oligonucleotide_D . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18430 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 18430 _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 $11_mer_oligonucleotide_B . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18430 1 2 2 $11_mer_oligonucleotide_D . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18430 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_02I _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_02I _Chem_comp.Entry_ID 18430 _Chem_comp.ID 02I _Chem_comp.Provenance PDB _Chem_comp.Name '(6S,7S,8S,10R)-4-amino-8-hydroxy-7,8,9,10-tetrahydro-6H-7,10-epoxyazepino[1,2-e]purin-6-yl dihydrogen phosphate' _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code 02I _Chem_comp.PDB_code 02I _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-05-03 _Chem_comp.Modified_date 2012-05-03 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 02I _Chem_comp.Number_atoms_all 34 _Chem_comp.Number_atoms_nh 22 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15-4-1-3(16)6(20-4)7(10(15)14-5)21-22(17,18)19/h2-4,6-7,16H,1H2,(H2,11,12,13)(H2,17,18,19)/t3-,4+,6-,7+/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 'C10 H12 N5 O6 P' _Chem_comp.Formula_weight 329.206 _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 2LG0 _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 c1nc(c2c(n1)n3c(n2)C(C4C(CC3O4)O)OP(=O)(O)O)N SMILES 'OpenEye OEToolkits' 1.7.6 18430 02I c1nc(c2c(n1)n3c(n2)[C@@H]([C@@H]4[C@H](C[C@H]3O4)O)OP(=O)(O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 18430 02I CFRPMSDTAMOMAA-VYFZPWGTSA-N InChIKey InChI 1.03 18430 02I InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15-4-1-3(16)6(20-4)7(10(15)14-5)21-22(17,18)19/h2-4,6-7,16H,1H2,(H2,11,12,13)(H2,17,18,19)/t3-,4+,6-,7+/m0/s1 InChI InChI 1.03 18430 02I Nc1ncnc2n3[C@H]4C[C@H](O)[C@H](O4)[C@@H](O[P](O)(O)=O)c3nc12 SMILES_CANONICAL CACTVS 3.370 18430 02I Nc1ncnc2n3[CH]4C[CH](O)[CH](O4)[CH](O[P](O)(O)=O)c3nc12 SMILES CACTVS 3.370 18430 02I O=P(O)(O)OC3c2nc1c(ncnc1N)n2C4OC3C(O)C4 SMILES ACDLabs 12.01 18430 02I 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 '(6S,7S,8S,10R)-4-amino-8-hydroxy-7,8,9,10-tetrahydro-6H-7,10-epoxyazepino[1,2-e]purin-6-yl dihydrogen phosphate' 'SYSTEMATIC NAME' ACDLabs 12.01 18430 02I stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID P P P P . P . . N 0 . . . 1 no no . . . . 1.192 . 8.762 . 10.192 . 3.019 -1.432 0.033 1 . 18430 02I N1 N1 N1 N1 . N . . N 0 . . . 1 yes no . . . . -2.978 . 1.829 . 8.808 . -4.532 -1.245 0.327 2 . 18430 02I C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . -4.010 . 2.560 . 8.419 . -4.706 0.058 0.248 3 . 18430 02I N3 N3 N3 N3 . N . . N 0 . . . 1 yes no . . . . -4.071 . 3.875 . 8.299 . -3.734 0.928 0.030 4 . 18430 02I C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . -2.903 . 4.453 . 8.659 . -2.498 0.454 -0.119 5 . 18430 02I C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . -1.754 . 3.856 . 9.096 . -2.260 -0.943 -0.043 6 . 18430 02I C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . -1.846 . 2.447 . 9.137 . -3.334 -1.821 0.192 7 . 18430 02I N6 N6 N6 N6 . N . . N 0 . . . 1 no no . . . . -0.873 . 1.629 . 9.483 . -3.160 -3.191 0.279 8 . 18430 02I N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . -0.764 . 4.824 . 9.371 . -0.943 -1.140 -0.232 9 . 18430 02I C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . -1.385 . 5.949 . 9.113 . -0.363 0.006 -0.415 10 . 18430 02I N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . -2.647 . 5.788 . 8.646 . -1.294 1.017 -0.342 11 . 18430 02I C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . -3.557 . 6.883 . 8.321 . -0.905 2.431 -0.491 12 . 18430 02I OP3 OP3 OP3 OP3 . O . . N 0 . . . 1 no yes . . . . 1.969 . 8.763 . 11.449 . 3.806 -1.793 1.390 13 . 18430 02I C2' C2' C2' C2' . C . . N 0 . . . 1 no no . . . . -4.119 . 7.436 . 9.613 . -0.287 2.842 0.873 14 . 18430 02I OP2 OP2 OP2 OP2 . O . . N 0 . . . 1 no no . . . . 0.660 . 10.030 . 9.650 . 2.313 -2.757 -0.547 15 . 18430 02I C3' C3' C3' C3' . C . . S 0 . . . 1 no no . . . . -3.053 . 8.418 . 10.123 . 1.174 2.345 0.777 16 . 18430 02I O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . -3.704 . 9.666 . 10.262 . 2.083 3.427 0.990 17 . 18430 02I C4' C4' C4' C4' . C . . S 0 . . . 1 no no . . . . -2.011 . 8.399 . 8.979 . 1.305 1.808 -0.660 18 . 18430 02I O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . -2.758 . 7.954 . 7.842 . 0.230 2.431 -1.395 19 . 18430 02I C5' C5' C5' C5' . C . . S 0 . . . 1 no no . . . . -0.837 . 7.382 . 9.150 . 1.100 0.287 -0.677 20 . 18430 02I O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . -0.015 . 7.680 . 10.284 . 1.898 -0.319 0.342 21 . 18430 02I H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -4.910 . 2.018 . 8.170 . -5.709 0.441 0.368 22 . 18430 02I H1N6 H1N6 H1N6 H1N6 . H . . N 0 . . . 0 no no . . . . -0.097 . 1.755 . 8.865 . -2.276 -3.576 0.176 23 . 18430 02I H2N6 H2N6 H2N6 H2N6 . H . . N 0 . . . 0 no no . . . . -1.195 . 0.684 . 9.425 . -3.923 -3.768 0.442 24 . 18430 02I H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . -4.352 . 6.583 . 7.622 . -1.727 3.074 -0.805 25 . 18430 02I H12' H12' H12' H12' . H . . N 0 . . . 0 no no . . . . -5.069 . 7.959 . 9.429 . -0.316 3.924 0.996 26 . 18430 02I H22' H22' H22' H22' . H . . N 0 . . . 0 no no . . . . -4.280 . 6.628 . 10.342 . -0.806 2.347 1.693 27 . 18430 02I H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . -2.607 . 8.061 . 11.063 . 1.353 1.550 1.500 28 . 18430 02I H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . -1.606 . 9.410 . 8.826 . 2.277 2.067 -1.079 29 . 18430 02I H5' H5' H5' H5' . H . . N 0 . . . 1 no no . . . . -0.210 . 7.493 . 8.253 . 1.382 -0.112 -1.651 30 . 18430 02I HOP3 HOP3 HOP3 HO3P . H . . N 0 . . . 0 no no . . . . 2.623 . 9.451 . 11.417 . 4.498 -2.459 1.278 31 . 18430 02I HOP2 HOP2 HOP2 HOP2 . H . . N 0 . . . 0 no no . . . . 1.227 . 10.747 . 9.907 . 1.673 -3.158 0.056 32 . 18430 02I HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 no yes . . . . -3.084 . 10.314 . 10.577 . 2.007 3.839 1.861 33 . 18430 02I OP1 OP1 OP1 OP1 . O . . N 0 . . . 1 no no . . . . 2.302 . 9.515 . 10.795 . 3.975 -0.904 -0.966 34 . 18430 02I 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 P O5' no N 1 . 18430 02I 2 . SING P OP3 no N 2 . 18430 02I 3 . SING N1 C6 yes N 3 . 18430 02I 4 . DOUB C2 N1 yes N 4 . 18430 02I 5 . SING N3 C2 yes N 5 . 18430 02I 6 . DOUB N3 C4 yes N 6 . 18430 02I 7 . SING C4 C5 yes N 7 . 18430 02I 8 . DOUB C5 C6 yes N 8 . 18430 02I 9 . SING C5 N7 yes N 9 . 18430 02I 10 . SING C6 N6 no N 10 . 18430 02I 11 . SING N6 H2N6 no N 11 . 18430 02I 12 . DOUB C8 N7 yes N 12 . 18430 02I 13 . SING C8 C5' no N 13 . 18430 02I 14 . SING N9 C4 yes N 14 . 18430 02I 15 . SING N9 C8 yes N 15 . 18430 02I 16 . SING C1' N9 no N 16 . 18430 02I 17 . SING C1' C2' no N 17 . 18430 02I 18 . SING OP3 HOP3 no N 18 . 18430 02I 19 . SING C2' C3' no N 19 . 18430 02I 20 . SING C2' H12' no N 20 . 18430 02I 21 . SING OP2 P no N 21 . 18430 02I 22 . SING OP2 HOP2 no N 22 . 18430 02I 23 . SING C3' O3' no N 23 . 18430 02I 24 . SING C3' H3' no N 24 . 18430 02I 25 . SING O3' HO3' no N 25 . 18430 02I 26 . SING C4' C3' no N 26 . 18430 02I 27 . SING C4' C5' no N 27 . 18430 02I 28 . SING O4' C1' no N 28 . 18430 02I 29 . SING O4' C4' no N 29 . 18430 02I 30 . SING C5' O5' no N 30 . 18430 02I 31 . SING H2 C2 no N 31 . 18430 02I 32 . SING H1N6 N6 no N 32 . 18430 02I 33 . SING H1' C1' no N 33 . 18430 02I 34 . SING H22' C2' no N 34 . 18430 02I 35 . SING H4' C4' no N 35 . 18430 02I 36 . SING H5' C5' no N 36 . 18430 02I 37 . DOUB P OP1 no N 37 . 18430 02I stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18430 _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 '11 mer DNA duplex' 'natural abundance' . . 1 $11_mer_oligonucleotide_B . . 0.7 . . mM . . . . 18430 1 2 '11 mer DNA duplex' 'natural abundance' . . 2 $11_mer_oligonucleotide_D . . 0.7 . . mM . . . . 18430 1 3 D2O 'natural abundance' . . . . . . 100 . . % . . . . 18430 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 18430 _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 '11 mer DNA duplex' 'natural abundance' . . 1 $11_mer_oligonucleotide_B . . 0.7 . . mM . . . . 18430 2 2 '11 mer DNA duplex' 'natural abundance' . . 2 $11_mer_oligonucleotide_D . . 0.7 . . mM . . . . 18430 2 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18430 2 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18430 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 18430 _Sample_condition_list.ID 1 _Sample_condition_list.Details '25 mM sodium phosphate, 50 mM sodium chloride' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.7 . pH 18430 1 pressure 1 . atm 18430 1 temperature 298 . K 18430 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 18430 _Software.ID 1 _Software.Name VNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 18430 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18430 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18430 _Software.ID 2 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 18430 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18430 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18430 _Software.ID 3 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18430 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18430 3 stop_ save_ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 18430 _Software.ID 4 _Software.Name FELIX _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 18430 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18430 4 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18430 _Software.ID 5 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18430 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18430 5 'data analysis' 18430 5 'peak picking' 18430 5 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 18430 _Software.ID 6 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 18430 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 18430 6 refinement 18430 6 'structure solution' 18430 6 stop_ save_ save_HYPER _Software.Sf_category software _Software.Sf_framecode HYPER _Software.Entry_ID 18430 _Software.ID 7 _Software.Name HYPER _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Tejero, Monleon, Celda, Powers and Montelione' . . 18430 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18430 7 'geometry optimization' 18430 7 stop_ save_ save_InsightII _Software.Sf_category software _Software.Sf_framecode InsightII _Software.Entry_ID 18430 _Software.ID 8 _Software.Name InsightII _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 18430 8 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18430 8 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 18430 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18430 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 400 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 18430 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 18430 _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 Varian INOVA . 600 . . . 18430 1 2 spectrometer_2 Bruker Avance . 400 . . . 18430 1 3 spectrometer_3 Bruker Avance . 700 . . . 18430 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 18430 _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 . . . . . . . . . . . . . . . . . . . . . 18430 1 2 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18430 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18430 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18430 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18430 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 18430 _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 internal direct 1.0 . . . . . . . . . 18430 1 P 31 TMP 'Phosphade phasphorus' . . . . ppm 0 external direct 1.0 . . . . . . . . . 18430 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 18430 _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' . . . 18430 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 DC H1' H 1 5.833 . . . . . . B 1 DC H1' . 18430 1 2 . 1 1 1 1 DC H2' H 1 2.060 . . . . . . B 1 DC H2' . 18430 1 3 . 1 1 1 1 DC H2'' H 1 2.470 . . . . . . B 1 DC H2'' . 18430 1 4 . 1 1 1 1 DC H3' H 1 4.743 . . . . . . B 1 DC H3' . 18430 1 5 . 1 1 1 1 DC H5 H 1 5.946 . . . . . . B 1 DC H5 . 18430 1 6 . 1 1 1 1 DC H6 H 1 7.678 . . . . . . B 1 DC H6 . 18430 1 7 . 1 1 2 2 DG H1' H 1 6.022 . . . . . . B 2 DG H1' . 18430 1 8 . 1 1 2 2 DG H2' H 1 2.723 . . . . . . B 2 DG H2' . 18430 1 9 . 1 1 2 2 DG H2'' H 1 2.833 . . . . . . B 2 DG H2'' . 18430 1 10 . 1 1 2 2 DG H3' H 1 5.019 . . . . . . B 2 DG H3' . 18430 1 11 . 1 1 2 2 DG H4' H 1 4.403 . . . . . . B 2 DG H4' . 18430 1 12 . 1 1 2 2 DG H8 H 1 8.018 . . . . . . B 2 DG H8 . 18430 1 13 . 1 1 3 3 DT H1' H 1 5.766 . . . . . . B 3 DT H1' . 18430 1 14 . 1 1 3 3 DT H2' H 1 2.133 . . . . . . B 3 DT H2' . 18430 1 15 . 1 1 3 3 DT H2'' H 1 2.497 . . . . . . B 3 DT H2'' . 18430 1 16 . 1 1 3 3 DT H3' H 1 4.928 . . . . . . B 3 DT H3' . 18430 1 17 . 1 1 3 3 DT H6 H 1 7.287 . . . . . . B 3 DT H6 . 18430 1 18 . 1 1 3 3 DT H71 H 1 1.555 . . . . . . B 3 DT H71 . 18430 1 19 . 1 1 3 3 DT H72 H 1 1.555 . . . . . . B 3 DT H72 . 18430 1 20 . 1 1 3 3 DT H73 H 1 1.555 . . . . . . B 3 DT H73 . 18430 1 21 . 1 1 4 4 DA H1' H 1 6.277 . . . . . . B 4 DA H1' . 18430 1 22 . 1 1 4 4 DA H2 H 1 7.421 . . . . . . B 4 DA H2 . 18430 1 23 . 1 1 4 4 DA H2' H 1 2.714 . . . . . . B 4 DA H2' . 18430 1 24 . 1 1 4 4 DA H2'' H 1 2.951 . . . . . . B 4 DA H2'' . 18430 1 25 . 1 1 4 4 DA H3' H 1 5.064 . . . . . . B 4 DA H3' . 18430 1 26 . 1 1 4 4 DA H4' H 1 4.463 . . . . . . B 4 DA H4' . 18430 1 27 . 1 1 4 4 DA H8 H 1 8.291 . . . . . . B 4 DA H8 . 18430 1 28 . 1 1 5 5 DC H1' H 1 5.893 . . . . . . B 5 DC H1' . 18430 1 29 . 1 1 5 5 DC H2' H 1 2.247 . . . . . . B 5 DC H2' . 18430 1 30 . 1 1 5 5 DC H2'' H 1 3.228 . . . . . . B 5 DC H2'' . 18430 1 31 . 1 1 5 5 DC H3' H 1 5.035 . . . . . . B 5 DC H3' . 18430 1 32 . 1 1 5 5 DC H4' H 1 4.388 . . . . . . B 5 DC H4' . 18430 1 33 . 1 1 5 5 DC H5 H 1 5.426 . . . . . . B 5 DC H5 . 18430 1 34 . 1 1 5 5 DC H6 H 1 7.489 . . . . . . B 5 DC H6 . 18430 1 35 . 1 1 6 6 02I H1' H 1 6.320 . . . . . . B 6 02I H1' . 18430 1 36 . 1 1 6 6 02I H12' H 1 2.313 . . . . . . B 6 02I H12' . 18430 1 37 . 1 1 6 6 02I H2 H 1 7.712 . . . . . . B 6 02I H2 . 18430 1 38 . 1 1 6 6 02I H22' H 1 2.464 . . . . . . B 6 02I H22' . 18430 1 39 . 1 1 6 6 02I H3' H 1 4.827 . . . . . . B 6 02I H3' . 18430 1 40 . 1 1 6 6 02I H4' H 1 5.239 . . . . . . B 6 02I H4' . 18430 1 41 . 1 1 6 6 02I H5' H 1 5.688 . . . . . . B 6 02I H5' . 18430 1 42 . 1 1 7 7 DC H1' H 1 5.758 . . . . . . B 7 DC H1' . 18430 1 43 . 1 1 7 7 DC H2' H 1 2.168 . . . . . . B 7 DC H2' . 18430 1 44 . 1 1 7 7 DC H2'' H 1 2.571 . . . . . . B 7 DC H2'' . 18430 1 45 . 1 1 7 7 DC H3' H 1 4.852 . . . . . . B 7 DC H3' . 18430 1 46 . 1 1 7 7 DC H4' H 1 4.285 . . . . . . B 7 DC H4' . 18430 1 47 . 1 1 7 7 DC H5 H 1 5.569 . . . . . . B 7 DC H5 . 18430 1 48 . 1 1 7 7 DC H5' H 1 4.051 . . . . . . B 7 DC H5' . 18430 1 49 . 1 1 7 7 DC H6 H 1 7.618 . . . . . . B 7 DC H6 . 18430 1 50 . 1 1 8 8 DA H1' H 1 6.268 . . . . . . B 8 DA H1' . 18430 1 51 . 1 1 8 8 DA H2 H 1 7.559 . . . . . . B 8 DA H2 . 18430 1 52 . 1 1 8 8 DA H2' H 1 2.668 . . . . . . B 8 DA H2' . 18430 1 53 . 1 1 8 8 DA H2'' H 1 2.969 . . . . . . B 8 DA H2'' . 18430 1 54 . 1 1 8 8 DA H3' H 1 5.026 . . . . . . B 8 DA H3' . 18430 1 55 . 1 1 8 8 DA H4' H 1 4.411 . . . . . . B 8 DA H4' . 18430 1 56 . 1 1 8 8 DA H8 H 1 8.270 . . . . . . B 8 DA H8 . 18430 1 57 . 1 1 9 9 DT H1' H 1 5.793 . . . . . . B 9 DT H1' . 18430 1 58 . 1 1 9 9 DT H2' H 1 1.996 . . . . . . B 9 DT H2' . 18430 1 59 . 1 1 9 9 DT H2'' H 1 2.386 . . . . . . B 9 DT H2'' . 18430 1 60 . 1 1 9 9 DT H3' H 1 4.902 . . . . . . B 9 DT H3' . 18430 1 61 . 1 1 9 9 DT H6 H 1 7.145 . . . . . . B 9 DT H6 . 18430 1 62 . 1 1 9 9 DT H71 H 1 1.472 . . . . . . B 9 DT H71 . 18430 1 63 . 1 1 9 9 DT H72 H 1 1.472 . . . . . . B 9 DT H72 . 18430 1 64 . 1 1 9 9 DT H73 H 1 1.472 . . . . . . B 9 DT H73 . 18430 1 65 . 1 1 10 10 DG H1' H 1 5.959 . . . . . . B 10 DG H1' . 18430 1 66 . 1 1 10 10 DG H2' H 1 2.642 . . . . . . B 10 DG H2' . 18430 1 67 . 1 1 10 10 DG H2'' H 1 2.734 . . . . . . B 10 DG H2'' . 18430 1 68 . 1 1 10 10 DG H3' H 1 5.004 . . . . . . B 10 DG H3' . 18430 1 69 . 1 1 10 10 DG H4' H 1 4.389 . . . . . . B 10 DG H4' . 18430 1 70 . 1 1 10 10 DG H8 H 1 7.901 . . . . . . B 10 DG H8 . 18430 1 71 . 1 1 11 11 DC H1' H 1 6.245 . . . . . . B 11 DC H1' . 18430 1 72 . 1 1 11 11 DC H3' H 1 4.532 . . . . . . B 11 DC H3' . 18430 1 73 . 1 1 11 11 DC H5 H 1 5.527 . . . . . . B 11 DC H5 . 18430 1 74 . 1 1 11 11 DC H6 H 1 7.523 . . . . . . B 11 DC H6 . 18430 1 75 . 2 2 1 1 DG H1' H 1 6.031 . . . . . . D 1 DG H1' . 18430 1 76 . 2 2 1 1 DG H2' H 1 2.649 . . . . . . D 1 DG H2' . 18430 1 77 . 2 2 1 1 DG H2'' H 1 2.834 . . . . . . D 1 DG H2'' . 18430 1 78 . 2 2 1 1 DG H3' H 1 4.889 . . . . . . D 1 DG H3' . 18430 1 79 . 2 2 1 1 DG H4' H 1 4.272 . . . . . . D 1 DG H4' . 18430 1 80 . 2 2 1 1 DG H8 H 1 7.991 . . . . . . D 1 DG H8 . 18430 1 81 . 2 2 2 2 DC H1' H 1 5.724 . . . . . . D 2 DC H1' . 18430 1 82 . 2 2 2 2 DC H2' H 1 2.220 . . . . . . D 2 DC H2' . 18430 1 83 . 2 2 2 2 DC H2'' H 1 2.530 . . . . . . D 2 DC H2'' . 18430 1 84 . 2 2 2 2 DC H3' H 1 4.938 . . . . . . D 2 DC H3' . 18430 1 85 . 2 2 2 2 DC H4' H 1 4.265 . . . . . . D 2 DC H4' . 18430 1 86 . 2 2 2 2 DC H5 H 1 5.496 . . . . . . D 2 DC H5 . 18430 1 87 . 2 2 2 2 DC H6 H 1 7.518 . . . . . . D 2 DC H6 . 18430 1 88 . 2 2 3 3 DA H1' H 1 6.355 . . . . . . D 3 DA H1' . 18430 1 89 . 2 2 3 3 DA H2 H 1 7.733 . . . . . . D 3 DA H2 . 18430 1 90 . 2 2 3 3 DA H2' H 1 2.782 . . . . . . D 3 DA H2' . 18430 1 91 . 2 2 3 3 DA H2'' H 1 3.040 . . . . . . D 3 DA H2'' . 18430 1 92 . 2 2 3 3 DA H3' H 1 5.091 . . . . . . D 3 DA H3' . 18430 1 93 . 2 2 3 3 DA H4' H 1 4.492 . . . . . . D 3 DA H4' . 18430 1 94 . 2 2 3 3 DA H8 H 1 8.393 . . . . . . D 3 DA H8 . 18430 1 95 . 2 2 4 4 DT H1' H 1 5.841 . . . . . . D 4 DT H1' . 18430 1 96 . 2 2 4 4 DT H2' H 1 2.079 . . . . . . D 4 DT H2' . 18430 1 97 . 2 2 4 4 DT H2'' H 1 2.477 . . . . . . D 4 DT H2'' . 18430 1 98 . 2 2 4 4 DT H3' H 1 4.905 . . . . . . D 4 DT H3' . 18430 1 99 . 2 2 4 4 DT H6 H 1 7.130 . . . . . . D 4 DT H6 . 18430 1 100 . 2 2 4 4 DT H71 H 1 1.522 . . . . . . D 4 DT H71 . 18430 1 101 . 2 2 4 4 DT H72 H 1 1.522 . . . . . . D 4 DT H72 . 18430 1 102 . 2 2 4 4 DT H73 H 1 1.522 . . . . . . D 4 DT H73 . 18430 1 103 . 2 2 5 5 DG H1' H 1 5.969 . . . . . . D 5 DG H1' . 18430 1 104 . 2 2 5 5 DG H2' H 1 2.419 . . . . . . D 5 DG H2' . 18430 1 105 . 2 2 5 5 DG H2'' H 1 2.766 . . . . . . D 5 DG H2'' . 18430 1 106 . 2 2 5 5 DG H3' H 1 4.974 . . . . . . D 5 DG H3' . 18430 1 107 . 2 2 5 5 DG H4' H 1 4.347 . . . . . . D 5 DG H4' . 18430 1 108 . 2 2 5 5 DG H8 H 1 7.698 . . . . . . D 5 DG H8 . 18430 1 109 . 2 2 6 6 DT H1' H 1 5.637 . . . . . . D 6 DT H1' . 18430 1 110 . 2 2 6 6 DT H2' H 1 2.214 . . . . . . D 6 DT H2' . 18430 1 111 . 2 2 6 6 DT H2'' H 1 2.454 . . . . . . D 6 DT H2'' . 18430 1 112 . 2 2 6 6 DT H3' H 1 4.883 . . . . . . D 6 DT H3' . 18430 1 113 . 2 2 6 6 DT H6 H 1 7.187 . . . . . . D 6 DT H6 . 18430 1 114 . 2 2 6 6 DT H71 H 1 1.545 . . . . . . D 6 DT H71 . 18430 1 115 . 2 2 6 6 DT H72 H 1 1.545 . . . . . . D 6 DT H72 . 18430 1 116 . 2 2 6 6 DT H73 H 1 1.545 . . . . . . D 6 DT H73 . 18430 1 117 . 2 2 7 7 DG H1' H 1 5.926 . . . . . . D 7 DG H1' . 18430 1 118 . 2 2 7 7 DG H2' H 1 2.551 . . . . . . D 7 DG H2' . 18430 1 119 . 2 2 7 7 DG H2'' H 1 2.767 . . . . . . D 7 DG H2'' . 18430 1 120 . 2 2 7 7 DG H3' H 1 4.940 . . . . . . D 7 DG H3' . 18430 1 121 . 2 2 7 7 DG H4' H 1 4.366 . . . . . . D 7 DG H4' . 18430 1 122 . 2 2 7 7 DG H8 H 1 7.843 . . . . . . D 7 DG H8 . 18430 1 123 . 2 2 8 8 DT H1' H 1 5.709 . . . . . . D 8 DT H1' . 18430 1 124 . 2 2 8 8 DT H2' H 1 2.171 . . . . . . D 8 DT H2' . 18430 1 125 . 2 2 8 8 DT H2'' H 1 2.521 . . . . . . D 8 DT H2'' . 18430 1 126 . 2 2 8 8 DT H3' H 1 4.923 . . . . . . D 8 DT H3' . 18430 1 127 . 2 2 8 8 DT H6 H 1 7.244 . . . . . . D 8 DT H6 . 18430 1 128 . 2 2 8 8 DT H71 H 1 1.351 . . . . . . D 8 DT H71 . 18430 1 129 . 2 2 8 8 DT H72 H 1 1.351 . . . . . . D 8 DT H72 . 18430 1 130 . 2 2 8 8 DT H73 H 1 1.351 . . . . . . D 8 DT H73 . 18430 1 131 . 2 2 9 9 DA H1' H 1 6.226 . . . . . . D 9 DA H1' . 18430 1 132 . 2 2 9 9 DA H2 H 1 7.602 . . . . . . D 9 DA H2 . 18430 1 133 . 2 2 9 9 DA H2' H 1 2.699 . . . . . . D 9 DA H2' . 18430 1 134 . 2 2 9 9 DA H2'' H 1 2.877 . . . . . . D 9 DA H2'' . 18430 1 135 . 2 2 9 9 DA H3' H 1 5.057 . . . . . . D 9 DA H3' . 18430 1 136 . 2 2 9 9 DA H4' H 1 4.439 . . . . . . D 9 DA H4' . 18430 1 137 . 2 2 9 9 DA H8 H 1 8.287 . . . . . . D 9 DA H8 . 18430 1 138 . 2 2 10 10 DC H1' H 1 5.712 . . . . . . D 10 DC H1' . 18430 1 139 . 2 2 10 10 DC H2' H 1 1.901 . . . . . . D 10 DC H2' . 18430 1 140 . 2 2 10 10 DC H2'' H 1 2.326 . . . . . . D 10 DC H2'' . 18430 1 141 . 2 2 10 10 DC H3' H 1 4.830 . . . . . . D 10 DC H3' . 18430 1 142 . 2 2 10 10 DC H5 H 1 5.379 . . . . . . D 10 DC H5 . 18430 1 143 . 2 2 10 10 DC H6 H 1 7.318 . . . . . . D 10 DC H6 . 18430 1 144 . 2 2 11 11 DG H1' H 1 6.179 . . . . . . D 11 DG H1' . 18430 1 145 . 2 2 11 11 DG H2' H 1 2.621 . . . . . . D 11 DG H2' . 18430 1 146 . 2 2 11 11 DG H2'' H 1 2.399 . . . . . . D 11 DG H2'' . 18430 1 147 . 2 2 11 11 DG H3' H 1 4.694 . . . . . . D 11 DG H3' . 18430 1 148 . 2 2 11 11 DG H4' H 1 4.207 . . . . . . D 11 DG H4' . 18430 1 149 . 2 2 11 11 DG H8 H 1 7.936 . . . . . . D 11 DG H8 . 18430 1 stop_ save_