data_19620 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19620 _Entry.Title ; Solution structure of DNA duplex containing N3T-ethylene-N1I interstrand cross-link ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-11-18 _Entry.Accession_date 2013-11-18 _Entry.Last_release_date 2013-12-12 _Entry.Original_release_date 2013-12-12 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Alexey Denisov . Y. . . 19620 2 Derek O'Flaherty . K . . 19620 3 Anne Noronha . M. . . 19620 4 Christopher Wilds . J. . . 19620 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' . 19620 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DNA duplex' . 19620 NMR . 19620 'interstrand cross-link' . 19620 'solution structure' . 19620 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19620 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 120 19620 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 3 . . 2017-12-01 2013-11-18 update BMRB 'update sequence based on PDB 2MH6' 19620 2 . . 2014-09-30 2013-11-18 update BMRB 'update entry citation' 19620 1 . . 2014-06-30 2013-11-18 original author 'original release' 19620 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MH6 'BMRB Entry Tracking System' 19620 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19620 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1002/cmdc.201402121 _Citation.PubMed_ID 24931822 _Citation.Full_citation . _Citation.Title ; NMR Structure of an Ethylene Interstrand Cross-Linked DNA which Mimics the Lesion Formed by 1,3-Bis(2-chloroethyl)-1-nitrosourea. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev ChemMedChem _Citation.Journal_name_full ChemMedChem _Citation.Journal_volume 9 _Citation.Journal_issue 9 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1860-7187 _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 2099 _Citation.Page_last 2103 _Citation.Year 2014 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Derek O'Flaherty D. K. . . 19620 1 2 Alexey Denisov A. Y. . . 19620 1 3 Anne Noronha A. M. . . 19620 1 4 Christopher Wilds C. J. . . 19620 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19620 _Assembly.ID 1 _Assembly.Name 'DNA duplex containing N3T-ethylene-N1I' _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 "DNA (5'-D(*CP*AP*GP*TP*TP*CP*CP*A)-3')" 1 $DNA_(5'-D(*CP*AP*GP*TP*TP*CP*CP*A)-3') A . yes native no no . . . 19620 1 2 "DNA (5'-D(*TP*GP*GP*AP*IP*CP*TP*G)-3')" 2 $DNA_(5'-D(*TP*GP*GP*AP*IP*CP*TP*G)-3') B . yes native no no . . . 19620 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DNA_(5'-D(*CP*AP*GP*TP*TP*CP*CP*A)-3') _Entity.Sf_category entity _Entity.Sf_framecode DNA_(5'-D(*CP*AP*GP*TP*TP*CP*CP*A)-3') _Entity.Entry_ID 19620 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DNA_(5'-D(*CP*AP*GP*TP*TP*CP*CP*A)-3') _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; CAGTTCCA ; _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 8 _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 2386.612 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 DC . 19620 1 2 2 DA . 19620 1 3 3 DG . 19620 1 4 4 DT . 19620 1 5 5 DT . 19620 1 6 6 DC . 19620 1 7 7 DC . 19620 1 8 8 DA . 19620 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 19620 1 . DA 2 2 19620 1 . DG 3 3 19620 1 . DT 4 4 19620 1 . DT 5 5 19620 1 . DC 6 6 19620 1 . DC 7 7 19620 1 . DA 8 8 19620 1 stop_ save_ save_DNA_(5'-D(*TP*GP*GP*AP*IP*CP*TP*G)-3') _Entity.Sf_category entity _Entity.Sf_framecode DNA_(5'-D(*TP*GP*GP*AP*IP*CP*TP*G)-3') _Entity.Entry_ID 19620 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name DNA_(5'-D(*TP*GP*GP*AP*IP*CP*TP*G)-3') _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; TGGAXCTG ; _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 8 _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 2467.646 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 DT . 19620 2 2 2 DG . 19620 2 3 3 DG . 19620 2 4 4 DA . 19620 2 5 5 EDI . 19620 2 6 6 DC . 19620 2 7 7 DT . 19620 2 8 8 DG . 19620 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DT 1 1 19620 2 . DG 2 2 19620 2 . DG 3 3 19620 2 . DA 4 4 19620 2 . EDI 5 5 19620 2 . DC 6 6 19620 2 . DT 7 7 19620 2 . DG 8 8 19620 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 19620 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $DNA_(5'-D(*CP*AP*GP*TP*TP*CP*CP*A)-3') . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . 19620 1 2 2 $DNA_(5'-D(*TP*GP*GP*AP*IP*CP*TP*G)-3') . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . 19620 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 19620 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $DNA_(5'-D(*CP*AP*GP*TP*TP*CP*CP*A)-3') . 'chemical synthesis' . . . . . . . . . . . . . . . . 19620 1 2 2 $DNA_(5'-D(*TP*GP*GP*AP*IP*CP*TP*G)-3') . 'chemical synthesis' . . . . . . . . . . . . . . . . 19620 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_EDI _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_EDI _Chem_comp.Entry_ID 19620 _Chem_comp.ID EDI _Chem_comp.Provenance PDB _Chem_comp.Name 2'-deoxy-1-(2-iodoethyl)inosine _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code EDI _Chem_comp.PDB_code EDI _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2014-06-27 _Chem_comp.Modified_date 2014-06-27 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code EDI _Chem_comp.Number_atoms_all 41 _Chem_comp.Number_atoms_nh 25 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C12H16IN4O7P/c13-1-2-16-5-15-11-10(12(16)19)14-6-17(11)9-3-7(18)8(24-9)4-23-25(20,21)22/h5-9,18H,1-4H2,(H2,20,21,22)/t7-,8+,9+/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 'C12 H16 I N4 O7 P' _Chem_comp.Formula_weight 486.156 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag yes _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2MH6 _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 ; InChI=1S/C12H16IN4O7P/c13-1-2-16-5-15-11-10(12(16)19)14-6-17(11)9-3-7(18)8(24-9)4-23-25(20,21)22/h5-9,18H,1-4H2,(H2,20,21,22)/t7-,8+,9+/m0/s1 ; InChI InChI 1.03 19620 EDI O=P(O)(O)OCC3OC(n2cnc1c2N=CN(C1=O)CCI)CC3O SMILES ACDLabs 12.01 19620 EDI O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)N(CCI)C=Nc23 SMILES_CANONICAL CACTVS 3.385 19620 EDI O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C(=O)N(CCI)C=Nc23 SMILES CACTVS 3.385 19620 EDI VZODOTFJXVCKSN-DJLDLDEBSA-N InChIKey InChI 1.03 19620 EDI c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)N=CN(C2=O)CCI SMILES 'OpenEye OEToolkits' 1.7.6 19620 EDI c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N=CN(C2=O)CCI SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 19620 EDI stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID "2'-deoxy-1-(2-iodoethyl)inosine 5'-(dihydrogen phosphate)" 'SYSTEMATIC NAME' ACDLabs 12.01 19620 EDI ; [(2R,3S,5R)-5-[1-(2-iodanylethyl)-6-oxidanylidene-purin-9-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 19620 EDI 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 . . . . 7.485 . 4.709 . -2.121 . 7.832 0.873 0.169 1 . 19620 EDI OP1 OP1 OP1 OP1 . O . . N 0 . . . 1 no no . . . . 8.509 . 5.444 . -2.907 . 8.849 -0.096 -0.298 2 . 19620 EDI OP2 OP2 OP2 OP2 . O . . N 0 . . . 1 no no . . . . 7.906 . 3.878 . -0.965 . 7.563 1.965 -0.983 3 . 19620 EDI O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . 6.408 . 5.765 . -1.606 . 6.463 0.095 0.501 4 . 19620 EDI C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . 5.870 . 6.757 . -2.484 . 5.795 -0.744 -0.444 5 . 19620 EDI C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . 4.651 . 7.400 . -1.866 . 4.531 -1.325 0.193 6 . 19620 EDI O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . 3.676 . 6.373 . -1.570 . 3.570 -0.281 0.459 7 . 19620 EDI C3' C3' C3' C3' . C . . S 0 . . . 1 no no . . . . 4.898 . 8.131 . -0.546 . 3.792 -2.251 -0.806 8 . 19620 EDI O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . 4.041 . 9.274 . -0.444 . 4.313 -3.581 -0.749 9 . 19620 EDI C2' C2' C2' C2' . C . . N 0 . . . 1 no no . . . . 4.554 . 7.094 . 0.501 . 2.338 -2.204 -0.277 10 . 19620 EDI C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . 3.501 . 6.234 . -0.167 . 2.283 -0.912 0.561 11 . 19620 EDI N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 3.630 . 4.822 . 0.166 . 1.247 -0.020 0.032 12 . 19620 EDI C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 4.798 . 4.126 . 0.321 . 1.434 0.989 -0.865 13 . 19620 EDI N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 4.614 . 2.871 . 0.625 . 0.298 1.575 -1.112 14 . 19620 EDI C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 3.234 . 2.732 . 0.674 . -0.679 0.979 -0.390 15 . 19620 EDI C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 2.435 . 1.597 . 0.956 . -2.075 1.185 -0.255 16 . 19620 EDI O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 2.802 . 0.448 . 1.229 . -2.641 2.066 -0.878 17 . 19620 EDI N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 1.075 . 1.901 . 0.897 . -2.761 0.376 0.584 18 . 19620 EDI C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 0.560 . 3.140 . 0.606 . -2.120 -0.601 1.273 19 . 19620 EDI N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 1.295 . 4.204 . 0.341 . -0.837 -0.803 1.160 20 . 19620 EDI C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 2.613 . 3.930 . 0.392 . -0.084 -0.050 0.345 21 . 19620 EDI C11 C11 C11 C11 . C . . N 0 . . . 1 no no . . . . 0.057 . -0.034 . 2.411 . -4.948 -0.301 -0.276 22 . 19620 EDI C12 C12 C12 C12 . C . . N 0 . . . 1 no no . . . . 0.123 . 0.825 . 1.160 . -4.205 0.557 0.750 23 . 19620 EDI OP3 OP3 OP3 OP3 . O . . N 0 . . . 1 no yes . . . . 6.666 . 3.789 . -3.155 . 8.365 1.612 1.496 24 . 19620 EDI H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 8.850 . 3.926 . -0.867 . 6.906 2.634 -0.745 25 . 19620 EDI H5' H5' H5' H5' . H . . N 0 . . . 1 no no . . . . 5.587 . 6.284 . -3.436 . 5.523 -0.158 -1.321 26 . 19620 EDI H5'' H5'' H5'' H5'' . H . . N 0 . . . 0 no no . . . . 6.632 . 7.528 . -2.670 . 6.459 -1.557 -0.741 27 . 19620 EDI H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . 4.226 . 8.115 . -2.586 . 4.777 -1.863 1.109 28 . 19620 EDI H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . 5.958 . 8.415 . -0.466 . 3.851 -1.855 -1.820 29 . 19620 EDI H3 H3 H3 H3 . H . . N 0 . . . 1 no yes . . . . 4.203 . 9.720 . 0.379 . 3.882 -4.198 -1.356 30 . 19620 EDI H2' H2' H2' H2' . H . . N 0 . . . 1 no no . . . . 5.439 . 6.495 . 0.764 . 1.632 -2.152 -1.106 31 . 19620 EDI H2'' H2'' H2'' H2'' . H . . N 0 . . . 0 no no . . . . 4.152 . 7.571 . 1.407 . 2.130 -3.074 0.346 32 . 19620 EDI H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . 2.505 . 6.595 . 0.129 . 2.068 -1.152 1.602 33 . 19620 EDI H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 5.775 . 4.571 . 0.203 . 2.382 1.261 -1.306 34 . 19620 EDI H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -0.514 . 3.251 . 0.593 . -2.691 -1.233 1.936 35 . 19620 EDI H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . 0.943 . -0.328 . 2.994 . -4.657 0.003 -1.282 36 . 19620 EDI H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . -0.842 . -0.125 . 3.039 . -4.693 -1.350 -0.125 37 . 19620 EDI H15 H15 H15 H15 . H . . N 0 . . . 1 no no . . . . -0.869 . 1.295 . 1.082 . -4.496 0.254 1.756 38 . 19620 EDI H14 H14 H14 H14 . H . . N 0 . . . 1 no no . . . . 0.258 . 0.114 . 0.331 . -4.460 1.606 0.599 39 . 19620 EDI H5 H5 H5 H5 . H . . N 0 . . . 1 no yes . . . . 7.010 . 3.914 . -4.032 . 9.189 2.102 1.369 40 . 19620 EDI I1 I1 I1 I1 . I . . N 0 . . . 1 no yes . . . . . . . . . . -7.079 -0.034 -0.031 41 . 19620 EDI stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB OP1 P no N 1 . 19620 EDI 2 . SING C5' C4' no N 2 . 19620 EDI 3 . SING C5' O5' no N 3 . 19620 EDI 4 . SING P O5' no N 4 . 19620 EDI 5 . SING P OP2 no N 5 . 19620 EDI 6 . SING C4' O4' no N 6 . 19620 EDI 7 . SING C4' C3' no N 7 . 19620 EDI 8 . SING O4' C1' no N 8 . 19620 EDI 9 . SING C3' O3' no N 9 . 19620 EDI 10 . SING C3' C2' no N 10 . 19620 EDI 11 . SING C1' N9 no N 11 . 19620 EDI 12 . SING C1' C2' no N 12 . 19620 EDI 13 . SING N9 C8 yes N 13 . 19620 EDI 14 . SING N9 C4 yes N 14 . 19620 EDI 15 . DOUB C8 N7 yes N 15 . 19620 EDI 16 . SING N3 C4 no N 16 . 19620 EDI 17 . DOUB N3 C2 no N 17 . 19620 EDI 18 . DOUB C4 C5 yes N 18 . 19620 EDI 19 . SING C2 N1 no N 19 . 19620 EDI 20 . SING N7 C5 yes N 20 . 19620 EDI 21 . SING C5 C6 no N 21 . 19620 EDI 22 . SING N1 C6 no N 22 . 19620 EDI 23 . SING N1 C12 no N 23 . 19620 EDI 24 . DOUB C6 O6 no N 24 . 19620 EDI 25 . SING C12 C11 no N 25 . 19620 EDI 26 . SING P OP3 no N 26 . 19620 EDI 27 . SING OP2 H1 no N 27 . 19620 EDI 28 . SING C5' H5' no N 28 . 19620 EDI 29 . SING C5' H5'' no N 29 . 19620 EDI 30 . SING C4' H4' no N 30 . 19620 EDI 31 . SING C3' H3' no N 31 . 19620 EDI 32 . SING O3' H3 no N 32 . 19620 EDI 33 . SING C2' H2' no N 33 . 19620 EDI 34 . SING C2' H2'' no N 34 . 19620 EDI 35 . SING C1' H1' no N 35 . 19620 EDI 36 . SING C8 H8 no N 36 . 19620 EDI 37 . SING C2 H2 no N 37 . 19620 EDI 38 . SING C11 H11 no N 38 . 19620 EDI 39 . SING C11 H12 no N 39 . 19620 EDI 40 . SING C12 H15 no N 40 . 19620 EDI 41 . SING C12 H14 no N 41 . 19620 EDI 42 . SING OP3 H5 no N 42 . 19620 EDI 43 . SING C11 I1 no N 43 . 19620 EDI stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19620 _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 (5'-D(*CP*AP*GP*TP*TP*CP*CP*A)-3')" 'natural abundance' . . 1 $DNA_(5'-D(*CP*AP*GP*TP*TP*CP*CP*A)-3') . . 0.5 . . mM . . . . 19620 2 2 "DNA (5'-D(*TP*GP*GP*AP*IP*CP*TP*G)-3')" 'natural abundance' . . 2 $DNA_(5'-D(*TP*GP*GP*AP*IP*CP*TP*G)-3') . . 0.5 . . mM . . . . 19620 2 3 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 19620 2 4 'sodium phosphate' 'natural abundance' . . . . . . 15 . . mM . . . . 19620 2 5 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 19620 2 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19620 2 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19620 _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 (5'-D(*CP*AP*GP*TP*TP*CP*CP*A)-3')" 'natural abundance' . . 1 $DNA_(5'-D(*CP*AP*GP*TP*TP*CP*CP*A)-3') . . 0.5 . . mM . . . . 19620 1 2 "DNA (5'-D(*TP*GP*GP*AP*IP*CP*TP*G)-3')" 'natural abundance' . . 2 $DNA_(5'-D(*TP*GP*GP*AP*IP*CP*TP*G)-3') . . 0.5 . . mM . . . . 19620 1 3 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 19620 1 4 'sodium phosphate' 'natural abundance' . . . . . . 15 . . mM . . . . 19620 1 5 D2O '[U-100% 2H]' . . . . . . 100 . . % . . . . 19620 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 19620 _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' 0.1 . M 19620 1 pH 7.5 . pH 19620 1 pressure 1 . atm 19620 1 temperature 298 . K 19620 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 19620 _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' 0.1 . M 19620 2 pH 7.5 . pH 19620 2 pressure 1 . atm 19620 2 temperature 273 . K 19620 2 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 19620 _Software.ID 1 _Software.Type . _Software.Name CNS _Software.Version 1.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 19620 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19620 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 19620 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 19620 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19620 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 19620 _Software.ID 3 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 19620 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19620 3 stop_ save_ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 19620 _Software.ID 4 _Software.Type . _Software.Name VNMRJ _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 19620 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19620 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 19620 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Unity Inova' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19620 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VNMRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19620 _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 'Unity Inova' . 500 . . . 19620 1 2 spectrometer_2 Varian VNMRS . 500 . . . 19620 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 19620 _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 . . . . . . . . . . . . . . . . 19620 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19620 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19620 1 4 '2D 1H-31P HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19620 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19620 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 19620 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 19620 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 19620 _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 ; The enthane group of EDI has the following assignment: EHN H1 H 1 3.36 0.01 2 EHN H2 H 1 3.72 0.01 2 EHN H4 H 1 2.85 0.01 2 EHN H5 H 1 3.72 0.01 2 ; _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' . . . 19620 1 2 '2D 1H-1H TOCSY' . . . 19620 1 3 '2D DQF-COSY' . . . 19620 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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 DC H1' H 1 5.53 0.01 . 1 . . . . A 1 DC H1' . 19620 1 2 . 1 1 1 1 DC H2' H 1 1.70 0.01 . 1 . . . . A 1 DC H2' . 19620 1 3 . 1 1 1 1 DC H2'' H 1 2.22 0.01 . 1 . . . . A 1 DC H2'' . 19620 1 4 . 1 1 1 1 DC H3' H 1 4.59 0.01 . 1 . . . . A 1 DC H3' . 19620 1 5 . 1 1 1 1 DC H4' H 1 3.95 0.01 . 1 . . . . A 1 DC H4' . 19620 1 6 . 1 1 1 1 DC H5 H 1 5.85 0.01 . 1 . . . . A 1 DC H5 . 19620 1 7 . 1 1 1 1 DC H6 H 1 7.56 0.01 . 1 . . . . A 1 DC H6 . 19620 1 8 . 1 1 2 2 DA H1' H 1 5.93 0.01 . 1 . . . . A 2 DA H1' . 19620 1 9 . 1 1 2 2 DA H2 H 1 7.70 0.01 . 1 . . . . A 2 DA H2 . 19620 1 10 . 1 1 2 2 DA H2' H 1 2.70 0.01 . 1 . . . . A 2 DA H2' . 19620 1 11 . 1 1 2 2 DA H2'' H 1 2.78 0.01 . 1 . . . . A 2 DA H2'' . 19620 1 12 . 1 1 2 2 DA H3' H 1 4.94 0.01 . 1 . . . . A 2 DA H3' . 19620 1 13 . 1 1 2 2 DA H4' H 1 4.29 0.01 . 1 . . . . A 2 DA H4' . 19620 1 14 . 1 1 2 2 DA H8 H 1 8.18 0.01 . 1 . . . . A 2 DA H8 . 19620 1 15 . 1 1 3 3 DG H1' H 1 5.79 0.01 . 1 . . . . A 3 DG H1' . 19620 1 16 . 1 1 3 3 DG H2' H 1 2.34 0.01 . 1 . . . . A 3 DG H2' . 19620 1 17 . 1 1 3 3 DG H2'' H 1 2.58 0.01 . 1 . . . . A 3 DG H2'' . 19620 1 18 . 1 1 3 3 DG H3' H 1 4.79 0.01 . 1 . . . . A 3 DG H3' . 19620 1 19 . 1 1 3 3 DG H4' H 1 4.28 0.01 . 1 . . . . A 3 DG H4' . 19620 1 20 . 1 1 3 3 DG H8 H 1 7.59 0.01 . 1 . . . . A 3 DG H8 . 19620 1 21 . 1 1 4 4 DT H1' H 1 5.97 0.01 . 1 . . . . A 4 DT H1' . 19620 1 22 . 1 1 4 4 DT H2' H 1 1.95 0.01 . 1 . . . . A 4 DT H2' . 19620 1 23 . 1 1 4 4 DT H2'' H 1 2.42 0.01 . 1 . . . . A 4 DT H2'' . 19620 1 24 . 1 1 4 4 DT H3' H 1 4.69 0.01 . 1 . . . . A 4 DT H3' . 19620 1 25 . 1 1 4 4 DT H4' H 1 4.14 0.01 . 1 . . . . A 4 DT H4' . 19620 1 26 . 1 1 4 4 DT H6 H 1 7.22 0.01 . 1 . . . . A 4 DT H6 . 19620 1 27 . 1 1 4 4 DT H71 H 1 1.38 0.01 . 1 . . . . A 4 DT H71 . 19620 1 28 . 1 1 4 4 DT H72 H 1 1.38 0.01 . 1 . . . . A 4 DT H72 . 19620 1 29 . 1 1 4 4 DT H73 H 1 1.38 0.01 . 1 . . . . A 4 DT H73 . 19620 1 30 . 1 1 5 5 DT H1' H 1 6.02 0.01 . 1 . . . . A 5 DT H1' . 19620 1 31 . 1 1 5 5 DT H2' H 1 2.14 0.01 . 1 . . . . A 5 DT H2' . 19620 1 32 . 1 1 5 5 DT H2'' H 1 2.45 0.01 . 1 . . . . A 5 DT H2'' . 19620 1 33 . 1 1 5 5 DT H3' H 1 4.81 0.01 . 1 . . . . A 5 DT H3' . 19620 1 34 . 1 1 5 5 DT H4' H 1 4.15 0.01 . 1 . . . . A 5 DT H4' . 19620 1 35 . 1 1 5 5 DT H6 H 1 7.45 0.01 . 1 . . . . A 5 DT H6 . 19620 1 36 . 1 1 5 5 DT H71 H 1 1.52 0.01 . 1 . . . . A 5 DT H71 . 19620 1 37 . 1 1 5 5 DT H72 H 1 1.52 0.01 . 1 . . . . A 5 DT H72 . 19620 1 38 . 1 1 5 5 DT H73 H 1 1.52 0.01 . 1 . . . . A 5 DT H73 . 19620 1 39 . 1 1 6 6 DC H1' H 1 5.84 0.01 . 1 . . . . A 6 DC H1' . 19620 1 40 . 1 1 6 6 DC H2' H 1 2.01 0.01 . 1 . . . . A 6 DC H2' . 19620 1 41 . 1 1 6 6 DC H2'' H 1 2.29 0.01 . 1 . . . . A 6 DC H2'' . 19620 1 42 . 1 1 6 6 DC H3' H 1 4.72 0.01 . 1 . . . . A 6 DC H3' . 19620 1 43 . 1 1 6 6 DC H4' H 1 4.06 0.01 . 1 . . . . A 6 DC H4' . 19620 1 44 . 1 1 6 6 DC H5 H 1 5.63 0.01 . 1 . . . . A 6 DC H5 . 19620 1 45 . 1 1 6 6 DC H6 H 1 7.49 0.01 . 1 . . . . A 6 DC H6 . 19620 1 46 . 1 1 7 7 DC H1' H 1 5.71 0.01 . 1 . . . . A 7 DC H1' . 19620 1 47 . 1 1 7 7 DC H2' H 1 1.95 0.01 . 1 . . . . A 7 DC H2' . 19620 1 48 . 1 1 7 7 DC H2'' H 1 2.21 0.01 . 1 . . . . A 7 DC H2'' . 19620 1 49 . 1 1 7 7 DC H3' H 1 4.71 0.01 . 1 . . . . A 7 DC H3' . 19620 1 50 . 1 1 7 7 DC H4' H 1 3.98 0.01 . 1 . . . . A 7 DC H4' . 19620 1 51 . 1 1 7 7 DC H5 H 1 5.66 0.01 . 1 . . . . A 7 DC H5 . 19620 1 52 . 1 1 7 7 DC H6 H 1 7.41 0.01 . 1 . . . . A 7 DC H6 . 19620 1 53 . 1 1 8 8 DA H1' H 1 6.25 0.01 . 1 . . . . A 8 DA H1' . 19620 1 54 . 1 1 8 8 DA H2 H 1 7.76 0.01 . 1 . . . . A 8 DA H2 . 19620 1 55 . 1 1 8 8 DA H2' H 1 2.61 0.01 . 1 . . . . A 8 DA H2' . 19620 1 56 . 1 1 8 8 DA H2'' H 1 2.39 0.01 . 1 . . . . A 8 DA H2'' . 19620 1 57 . 1 1 8 8 DA H3' H 1 4.61 0.01 . 1 . . . . A 8 DA H3' . 19620 1 58 . 1 1 8 8 DA H4' H 1 4.10 0.01 . 1 . . . . A 8 DA H4' . 19620 1 59 . 1 1 8 8 DA H8 H 1 8.19 0.01 . 1 . . . . A 8 DA H8 . 19620 1 60 . 2 2 1 1 DT H1' H 1 5.74 0.01 . 1 . . . . . 9 DT H1' . 19620 1 61 . 2 2 1 1 DT H2' H 1 1.61 0.01 . 1 . . . . . 9 DT H2' . 19620 1 62 . 2 2 1 1 DT H2'' H 1 2.07 0.01 . 1 . . . . . 9 DT H2'' . 19620 1 63 . 2 2 1 1 DT H3' H 1 4.49 0.01 . 1 . . . . . 9 DT H3' . 19620 1 64 . 2 2 1 1 DT H4' H 1 3.90 0.01 . 1 . . . . . 9 DT H4' . 19620 1 65 . 2 2 1 1 DT H6 H 1 7.24 0.01 . 1 . . . . . 9 DT H6 . 19620 1 66 . 2 2 1 1 DT H71 H 1 1.50 0.01 . 1 . . . . . 9 DT H71 . 19620 1 67 . 2 2 1 1 DT H72 H 1 1.50 0.01 . 1 . . . . . 9 DT H72 . 19620 1 68 . 2 2 1 1 DT H73 H 1 1.50 0.01 . 1 . . . . . 9 DT H73 . 19620 1 69 . 2 2 2 2 DG H1' H 1 5.37 0.01 . 1 . . . . . 10 DG H1' . 19620 1 70 . 2 2 2 2 DG H2' H 1 2.62 0.01 . 1 . . . . . 10 DG H2' . 19620 1 71 . 2 2 2 2 DG H2'' H 1 2.64 0.01 . 1 . . . . . 10 DG H2'' . 19620 1 72 . 2 2 2 2 DG H3' H 1 4.85 0.01 . 1 . . . . . 10 DG H3' . 19620 1 73 . 2 2 2 2 DG H4' H 1 4.20 0.01 . 1 . . . . . 10 DG H4' . 19620 1 74 . 2 2 2 2 DG H8 H 1 7.83 0.01 . 1 . . . . . 10 DG H8 . 19620 1 75 . 2 2 3 3 DG H1' H 1 5.39 0.01 . 1 . . . . . 11 DG H1' . 19620 1 76 . 2 2 3 3 DG H2' H 1 2.49 0.01 . 1 . . . . . 11 DG H2' . 19620 1 77 . 2 2 3 3 DG H2'' H 1 2.56 0.01 . 1 . . . . . 11 DG H2'' . 19620 1 78 . 2 2 3 3 DG H3' H 1 4.90 0.01 . 1 . . . . . 11 DG H3' . 19620 1 79 . 2 2 3 3 DG H4' H 1 4.24 0.01 . 1 . . . . . 11 DG H4' . 19620 1 80 . 2 2 3 3 DG H8 H 1 7.70 0.01 . 1 . . . . . 11 DG H8 . 19620 1 81 . 2 2 4 4 DA H1' H 1 5.67 0.01 . 1 . . . . . 12 DA H1' . 19620 1 82 . 2 2 4 4 DA H2 H 1 7.58 0.01 . 1 . . . . . 12 DA H2 . 19620 1 83 . 2 2 4 4 DA H2' H 1 2.51 0.01 . 1 . . . . . 12 DA H2' . 19620 1 84 . 2 2 4 4 DA H2'' H 1 2.65 0.01 . 1 . . . . . 12 DA H2'' . 19620 1 85 . 2 2 4 4 DA H3' H 1 4.96 0.01 . 1 . . . . . 12 DA H3' . 19620 1 86 . 2 2 4 4 DA H4' H 1 4.29 0.01 . 1 . . . . . 12 DA H4' . 19620 1 87 . 2 2 4 4 DA H8 H 1 8.08 0.01 . 1 . . . . . 12 DA H8 . 19620 1 88 . 2 2 5 5 EDI H1' H 1 6.12 0.01 . 1 . . . . . 13 DI H1' . 19620 1 89 . 2 2 5 5 EDI H2 H 1 7.74 0.01 . 1 . . . . . 13 DI H2 . 19620 1 90 . 2 2 5 5 EDI H2' H 1 2.68 0.01 . 1 . . . . . 13 DI H2' . 19620 1 91 . 2 2 5 5 EDI H2'' H 1 2.81 0.01 . 1 . . . . . 13 DI H2'' . 19620 1 92 . 2 2 5 5 EDI H3' H 1 4.95 0.01 . 1 . . . . . 13 DI H3' . 19620 1 93 . 2 2 5 5 EDI H4' H 1 4.40 0.01 . 1 . . . . . 13 DI H4' . 19620 1 94 . 2 2 5 5 EDI H8 H 1 8.26 0.01 . 1 . . . . . 13 DI H8 . 19620 1 95 . 2 2 6 6 DC H1' H 1 5.68 0.01 . 1 . . . . . 14 DC H1' . 19620 1 96 . 2 2 6 6 DC H2' H 1 1.78 0.01 . 1 . . . . . 14 DC H2' . 19620 1 97 . 2 2 6 6 DC H2'' H 1 2.35 0.01 . 1 . . . . . 14 DC H2'' . 19620 1 98 . 2 2 6 6 DC H3' H 1 4.59 0.01 . 1 . . . . . 14 DC H3' . 19620 1 99 . 2 2 6 6 DC H4' H 1 4.08 0.01 . 1 . . . . . 14 DC H4' . 19620 1 100 . 2 2 6 6 DC H5 H 1 5.02 0.01 . 1 . . . . . 14 DC H5 . 19620 1 101 . 2 2 6 6 DC H6 H 1 7.07 0.01 . 1 . . . . . 14 DC H6 . 19620 1 102 . 2 2 7 7 DT H1' H 1 5.78 0.01 . 1 . . . . . 15 DT H1' . 19620 1 103 . 2 2 7 7 DT H2' H 1 1.94 0.01 . 1 . . . . . 15 DT H2' . 19620 1 104 . 2 2 7 7 DT H2'' H 1 2.30 0.01 . 1 . . . . . 15 DT H2'' . 19620 1 105 . 2 2 7 7 DT H3' H 1 4.78 0.01 . 1 . . . . . 15 DT H3' . 19620 1 106 . 2 2 7 7 DT H4' H 1 4.05 0.01 . 1 . . . . . 15 DT H4' . 19620 1 107 . 2 2 7 7 DT H6 H 1 7.28 0.01 . 1 . . . . . 15 DT H6 . 19620 1 108 . 2 2 7 7 DT H71 H 1 1.51 0.01 . 1 . . . . . 15 DT H71 . 19620 1 109 . 2 2 7 7 DT H72 H 1 1.51 0.01 . 1 . . . . . 15 DT H72 . 19620 1 110 . 2 2 7 7 DT H73 H 1 1.51 0.01 . 1 . . . . . 15 DT H73 . 19620 1 111 . 2 2 8 8 DG H1' H 1 6.08 0.01 . 1 . . . . . 16 DG H1' . 19620 1 112 . 2 2 8 8 DG H2' H 1 2.54 0.01 . 1 . . . . . 16 DG H2' . 19620 1 113 . 2 2 8 8 DG H2'' H 1 2.28 0.01 . 1 . . . . . 16 DG H2'' . 19620 1 114 . 2 2 8 8 DG H3' H 1 4.60 0.01 . 1 . . . . . 16 DG H3' . 19620 1 115 . 2 2 8 8 DG H4' H 1 4.09 0.01 . 1 . . . . . 16 DG H4' . 19620 1 116 . 2 2 8 8 DG H8 H 1 7.84 0.01 . 1 . . . . . 16 DG H8 . 19620 1 stop_ save_