data_25531 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25531 _Entry.Title ; N2-dG-IQ modified DNA at the G1 position of the NarI recognition sequence ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-03-11 _Entry.Accession_date 2015-03-11 _Entry.Last_release_date 2016-03-29 _Entry.Original_release_date 2016-03-29 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _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.ORCID _Entry_author.Entry_ID 1 Kallie Stavros . . . . 25531 2 Edward Hawkins . . . . 25531 3 Carmelo Rizzo . . . . 25531 4 Michael Stone . . . . 25531 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' . 25531 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 2-amino-3-methylimidazo[4,5-f]quinoline . 25531 'N2-dG modified' . 25531 NarI . 25531 'base-displaced intercated' . 25531 'heterocyclic amine' . 25531 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25531 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 156 25531 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2016-03-29 . original BMRB . 25531 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2N0Q 'BMRB Entry Tracking System' 25531 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25531 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26083477 _Citation.Full_citation . _Citation.Title ; Base-Displaced Intercalated Conformation of the 2-Amino-3-methylimidazo[4,5-f]quinoline N(2)-dG DNA Adduct Positioned at the Nonreiterated G(1) in the NarI Restriction Site ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Chem. Res. Toxicol.' _Citation.Journal_name_full . _Citation.Journal_volume 28 _Citation.Journal_issue 7 _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 1455 _Citation.Page_last 1468 _Citation.Year 2015 _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 Kallie Stavros . . . . 25531 1 2 Edward Hawkins . . . . 25531 1 3 Carmelo Rizzo . . . . 25531 1 4 Michael Stone . . . . 25531 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25531 _Assembly.ID 1 _Assembly.Name 'N2-dG IQ at G1 in NarI sequence' _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*TP*CP*(IQG)P*GP*CP*GP*CP*CP*AP*TP*C)-3')" 1 $DNA_(5'-D(*CP*TP*CP*(IQG)P*GP*CP*GP*CP*CP*AP*TP*C)-3') A . yes native no no . . . 25531 1 2 "DNA (5'-D(*GP*AP*TP*GP*GP*CP*GP*CP*CP*GP*AP*G)-3')" 2 $DNA_(5'-D(*GP*AP*TP*GP*GP*CP*GP*CP*CP*GP*AP*G)-3') B . yes native no no . . . 25531 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DNA_(5'-D(*CP*TP*CP*(IQG)P*GP*CP*GP*CP*CP*AP*TP*C)-3') _Entity.Sf_category entity _Entity.Sf_framecode DNA_(5'-D(*CP*TP*CP*(IQG)P*GP*CP*GP*CP*CP*AP*TP*C)-3') _Entity.Entry_ID 25531 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DNA_(5'-D(*CP*TP*CP*(IQG)P*GP*CP*GP*CP*CP*AP*TP*C)-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 ; CTCXGCGCCATC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 12 _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 3251.149 _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 . 25531 1 2 . DT . 25531 1 3 . DC . 25531 1 4 . IQG . 25531 1 5 . DG . 25531 1 6 . DC . 25531 1 7 . DG . 25531 1 8 . DC . 25531 1 9 . DC . 25531 1 10 . DA . 25531 1 11 . DT . 25531 1 12 . DC . 25531 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 25531 1 . DT 2 2 25531 1 . DC 3 3 25531 1 . IQG 4 4 25531 1 . DG 5 5 25531 1 . DC 6 6 25531 1 . DG 7 7 25531 1 . DC 8 8 25531 1 . DC 9 9 25531 1 . DA 10 10 25531 1 . DT 11 11 25531 1 . DC 12 12 25531 1 stop_ save_ save_DNA_(5'-D(*GP*AP*TP*GP*GP*CP*GP*CP*CP*GP*AP*G)-3') _Entity.Sf_category entity _Entity.Sf_framecode DNA_(5'-D(*GP*AP*TP*GP*GP*CP*GP*CP*CP*GP*AP*G)-3') _Entity.Entry_ID 25531 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name DNA_(5'-D(*GP*AP*TP*GP*GP*CP*GP*CP*CP*GP*AP*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 ; GATGGCGCCGAG ; _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 12 _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 3728.459 _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 13 DG . 25531 2 2 14 DA . 25531 2 3 15 DT . 25531 2 4 16 DG . 25531 2 5 17 DG . 25531 2 6 18 DC . 25531 2 7 19 DG . 25531 2 8 20 DC . 25531 2 9 21 DC . 25531 2 10 22 DG . 25531 2 11 23 DA . 25531 2 12 24 DG . 25531 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 25531 2 . DA 2 2 25531 2 . DT 3 3 25531 2 . DG 4 4 25531 2 . DG 5 5 25531 2 . DC 6 6 25531 2 . DG 7 7 25531 2 . DC 8 8 25531 2 . DC 9 9 25531 2 . DG 10 10 25531 2 . DA 11 11 25531 2 . DG 12 12 25531 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 25531 _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*TP*CP*(IQG)P*GP*CP*GP*CP*CP*AP*TP*C)-3') . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . 25531 1 2 2 $DNA_(5'-D(*GP*AP*TP*GP*GP*CP*GP*CP*CP*GP*AP*G)-3') . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . 25531 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 25531 _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*TP*CP*(IQG)P*GP*CP*GP*CP*CP*AP*TP*C)-3') . 'chemical synthesis' . . . . . . . . . . . . . . . . 25531 1 2 2 $DNA_(5'-D(*GP*AP*TP*GP*GP*CP*GP*CP*CP*GP*AP*G)-3') . 'chemical synthesis' . . . . . . . . . . . . . . . . 25531 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_IQG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_IQG _Chem_comp.Entry_ID 25531 _Chem_comp.ID IQG _Chem_comp.Provenance PDB _Chem_comp.Name "N-(2-amino-3-methyl-3H-imidazo[4,5-f]quinolin-5-yl)-2'-deoxyguanosine 5'-(dihydrogen phosphate)" _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code IQG _Chem_comp.PDB_code IQG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2014-05-10 _Chem_comp.Modified_date 2014-05-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code IQG _Chem_comp.Number_atoms_all 60 _Chem_comp.Number_atoms_nh 38 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C21H22N9O7P/c1-29-11-5-10(15-9(3-2-4-23-15)16(11)26-20(29)22)25-21-27-18-17(19(32)28-21)24-8-30(18)14-6-12(31)13(37-14)7-36-38(33,34)35/h2-5,8,12-14,31H,6-7H2,1H3,(H2,22,26)(H2,33,34,35)(H2,25,27,28,32)/t12-,13+,14+/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 'C21 H22 N9 O7 P' _Chem_comp.Formula_weight 543.429 _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 2MAV _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 Cn1c(N)nc2c1cc(NC3=Nc4n(cnc4C(=O)N3)[C@H]5C[C@H](O)[C@@H](CO[P](O)(O)=O)O5)c6ncccc26 SMILES_CANONICAL CACTVS 3.385 25531 IQG Cn1c(N)nc2c1cc(NC3=Nc4n(cnc4C(=O)N3)[CH]5C[CH](O)[CH](CO[P](O)(O)=O)O5)c6ncccc26 SMILES CACTVS 3.385 25531 IQG Cn1c2cc(c3c(c2nc1N)cccn3)NC4=Nc5c(ncn5C6CC(C(O6)COP(=O)(O)O)O)C(=O)N4 SMILES 'OpenEye OEToolkits' 1.7.6 25531 IQG Cn1c2cc(c3c(c2nc1N)cccn3)NC4=Nc5c(ncn5[C@H]6C[C@@H]([C@H](O6)COP(=O)(O)O)O)C(=O)N4 SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 25531 IQG ; InChI=1S/C21H22N9O7P/c1-29-11-5-10(15-9(3-2-4-23-15)16(11)26-20(29)22)25-21-27-18-17(19(32)28-21)24-8-30(18)14-6-12(31)13(37-14)7-36-38(33,34)35/h2-5,8,12-14,31H,6-7H2,1H3,(H2,22,26)(H2,33,34,35)(H2,25,27,28,32)/t12-,13+,14+/m0/s1 ; InChI InChI 1.03 25531 IQG O=P(O)(O)OCC6OC(n5cnc4c5N=C(Nc3c1ncccc1c2nc(N)n(c2c3)C)NC4=O)CC6O SMILES ACDLabs 12.01 25531 IQG UREWNNCFPTXEDO-BFHYXJOUSA-N InChIKey InChI 1.03 25531 IQG 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 "N-(2-amino-3-methyl-3H-imidazo[4,5-f]quinolin-5-yl)-2'-deoxyguanosine 5'-(dihydrogen phosphate)" 'SYSTEMATIC NAME' ACDLabs 12.01 25531 IQG ; [(2R,3S,5R)-5-[2-[(2-azanyl-3-methyl-imidazo[4,5-f]quinolin-5-yl)amino]-6-oxidanylidene-1H-purin-9-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 25531 IQG 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 . . . . -1.593 . -10.368 . 12.056 . 6.921 0.844 -0.444 1 . 25531 IQG OP1 OP1 OP1 OP1 . O . . N 0 . . . 1 no no . . . . -2.259 . -10.558 . 10.746 . 7.462 -0.508 -0.180 2 . 25531 IQG OP2 OP2 OP2 OP2 . O . . N 0 . . . 1 no no . . . . -0.774 . -11.479 . 12.561 . 7.195 1.241 -1.980 3 . 25531 IQG O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . -0.667 . -9.068 . 11.962 . 5.336 0.853 -0.162 4 . 25531 IQG C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . -1.164 . -7.834 . 11.451 . 4.764 0.442 1.082 5 . 25531 IQG C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . -0.159 . -6.710 . 11.655 . 3.242 0.573 1.011 6 . 25531 IQG O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . -0.141 . -6.350 . 13.028 . 2.694 -0.364 0.060 7 . 25531 IQG C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . 1.209 . -6.197 . 13.404 . 1.310 -0.549 0.402 8 . 25531 IQG N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 1.375 . -6.203 . 14.878 . 0.906 -1.928 0.116 9 . 25531 IQG C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 1.779 . -7.192 . 15.747 . 1.730 -3.014 0.054 10 . 25531 IQG N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 2.029 . -6.759 . 16.957 . 1.036 -4.079 -0.221 11 . 25531 IQG C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 1.717 . -5.379 . 16.893 . -0.270 -3.742 -0.352 12 . 25531 IQG C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 1.768 . -4.290 . 17.842 . -1.451 -4.467 -0.641 13 . 25531 IQG O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 2.071 . -4.334 . 19.040 . -1.413 -5.670 -0.834 14 . 25531 IQG N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 1.453 . -3.050 . 17.298 . -2.620 -3.792 -0.697 15 . 25531 IQG C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 1.067 . -2.848 . 16.019 . -2.650 -2.446 -0.480 16 . 25531 IQG N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 0.875 . -1.586 . 15.660 . -3.853 -1.787 -0.543 17 . 25531 IQG C23 C23 C23 C23 . C . . N 0 . . . 1 yes no . . . . 0.619 . -1.003 . 14.454 . -3.892 -0.392 -0.436 18 . 25531 IQG C22 C22 C22 C22 . C . . N 0 . . . 1 yes no . . . . 0.743 . 0.427 . 14.352 . -4.997 0.228 0.192 19 . 25531 IQG N21 N21 N21 N21 . N . . N 0 . . . 1 yes no . . . . 1.046 . 1.145 . 15.470 . -6.004 -0.498 0.685 20 . 25531 IQG C20 C20 C20 C20 . C . . N 0 . . . 1 yes no . . . . 1.020 . 2.552 . 15.388 . -7.032 0.070 1.268 21 . 25531 IQG C19 C19 C19 C19 . C . . N 0 . . . 1 yes no . . . . 0.861 . 3.176 . 14.135 . -7.126 1.451 1.403 22 . 25531 IQG C18 C18 C18 C18 . C . . N 0 . . . 1 yes no . . . . 0.716 . 2.429 . 12.966 . -6.127 2.252 0.920 23 . 25531 IQG C17 C17 C17 C17 . C . . N 0 . . . 1 yes no . . . . 0.523 . 1.048 . 13.090 . -5.032 1.639 0.297 24 . 25531 IQG C16 C16 C16 C16 . C . . N 0 . . . 1 yes no . . . . 0.166 . 0.304 . 11.962 . -3.924 2.418 -0.246 25 . 25531 IQG N15 N15 N15 N15 . N . . N 0 . . . 1 yes no . . . . -0.054 . 0.666 . 10.688 . -3.656 3.744 -0.315 26 . 25531 IQG C14 C14 C14 C14 . C . . N 0 . . . 1 yes no . . . . -0.474 . -0.480 . 10.057 . -2.508 3.928 -0.921 27 . 25531 IQG N14 N14 N14 N14 . N . . N 0 . . . 1 no no . . . . -0.807 . -0.572 . 8.719 . -1.925 5.156 -1.164 28 . 25531 IQG N13 N13 N13 N13 . N . . N 0 . . . 1 yes no . . . . -0.565 . -1.576 . 10.895 . -1.977 2.722 -1.275 29 . 25531 IQG C13 C13 C13 C13 . C . . N 0 . . . 1 no no . . . . -0.803 . -2.970 . 10.474 . -0.706 2.503 -1.970 30 . 25531 IQG C12 C12 C12 C12 . C . . N 0 . . . 1 yes no . . . . -0.073 . -1.097 . 12.084 . -2.862 1.743 -0.855 31 . 25531 IQG C11 C11 C11 C11 . C . . N 0 . . . 1 yes no . . . . 0.186 . -1.709 . 13.309 . -2.863 0.350 -0.934 32 . 25531 IQG N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 0.994 . -3.832 . 15.146 . -1.560 -1.762 -0.211 33 . 25531 IQG C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 1.334 . -5.053 . 15.625 . -0.368 -2.363 -0.133 34 . 25531 IQG C3' C3' C3' C3' . C . . S 0 . . . 1 no no . . . . 1.278 . -7.081 . 11.270 . 2.594 0.146 2.353 35 . 25531 IQG C2' C2' C2' C2' . C . . N 0 . . . 1 no no . . . . 1.939 . -7.298 . 12.648 . 1.169 -0.264 1.910 36 . 25531 IQG O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . 1.834 . -5.972 . 10.592 . 2.548 1.242 3.269 37 . 25531 IQG HO2' HO2' HO2' HO2' . H . . N 0 . . . 0 no no . . . . -0.793 . -12.196 . 11.938 . 8.131 1.256 -2.221 38 . 25531 IQG H5'2 H5'2 H5'2 H5'2 . H . . N 0 . . . 0 no no . . . . -2.098 . -7.579 . 11.973 . 5.030 -0.597 1.278 39 . 25531 IQG H5'1 H5'1 H5'1 H5'1 . H . . N 0 . . . 0 no no . . . . -1.364 . -7.946 . 10.375 . 5.147 1.073 1.883 40 . 25531 IQG H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . -0.470 . -5.848 . 11.046 . 2.957 1.593 0.753 41 . 25531 IQG H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . 1.579 . -5.233 . 13.024 . 0.691 0.144 -0.168 42 . 25531 IQG H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 1.880 . -8.228 . 15.458 . 2.798 -2.992 0.211 43 . 25531 IQG H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 1.517 . -2.251 . 17.896 . -3.443 -4.267 -0.894 44 . 25531 IQG H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 0.928 . -0.937 . 16.419 . -4.675 -2.288 -0.662 45 . 25531 IQG H20 H20 H20 H20 . H . . N 0 . . . 1 no no . . . . 1.122 . 3.149 . 16.282 . -7.827 -0.551 1.654 46 . 25531 IQG H19 H19 H19 H19 . H . . N 0 . . . 1 no no . . . . 0.851 . 4.254 . 14.078 . -7.985 1.891 1.888 47 . 25531 IQG H18 H18 H18 H18 . H . . N 0 . . . 1 no no . . . . 0.752 . 2.901 . 11.995 . -6.182 3.326 1.015 48 . 25531 IQG H14 H14 H14 H14 . H . . N 0 . . . 1 no no . . . . -0.695 . 0.322 . 8.285 . -2.371 5.969 -0.879 49 . 25531 IQG H14' H14' H14' H14' . H . . N 0 . . . 0 no no . . . . -0.209 . -1.237 . 8.272 . -1.071 5.205 -1.620 50 . 25531 IQG H13 H13 H13 H13 . H . . N 0 . . . 1 no no . . . . -0.825 . -3.622 . 11.359 . 0.107 2.487 -1.244 51 . 25531 IQG H13' H13' H13' H13' . H . . N 0 . . . 0 no no . . . . -1.766 . -3.034 . 9.947 . -0.740 1.550 -2.498 52 . 25531 IQG H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . 0.005 . -3.293 . 9.801 . -0.539 3.309 -2.685 53 . 25531 IQG H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . 0.049 . -2.777 . 13.387 . -2.033 -0.152 -1.408 54 . 25531 IQG H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . 1.302 . -8.005 . 10.673 . 3.125 -0.700 2.789 55 . 25531 IQG H2'1 H2'1 H2'1 H2'1 . H . . N 0 . . . 0 no no . . . . 1.729 . -8.296 . 13.059 . 0.467 0.553 2.080 56 . 25531 IQG H2'2 H2'2 H2'2 H2'2 . H . . N 0 . . . 0 no no . . . . 3.026 . -7.134 . 12.620 . 0.848 -1.161 2.439 57 . 25531 IQG H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 2.728 . -6.171 . 10.339 . 2.151 1.025 4.123 58 . 25531 IQG OP3 OP3 OP3 OP3 . O . . N 0 . . . 1 no no . . . . . . . . . . 7.643 1.910 0.523 59 . 25531 IQG HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 no no . . . . . . . . . . 7.337 2.819 0.404 60 . 25531 IQG 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 N14 C14 no N 1 . 25531 IQG 2 . DOUB C14 N15 yes N 2 . 25531 IQG 3 . SING C14 N13 yes N 3 . 25531 IQG 4 . SING C13 N13 no N 4 . 25531 IQG 5 . SING O3' C3' no N 5 . 25531 IQG 6 . SING N15 C16 yes N 6 . 25531 IQG 7 . DOUB OP1 P no N 7 . 25531 IQG 8 . SING N13 C12 yes N 8 . 25531 IQG 9 . SING C3' C4' no N 9 . 25531 IQG 10 . SING C3' C2' no N 10 . 25531 IQG 11 . SING C5' C4' no N 11 . 25531 IQG 12 . SING C5' O5' no N 12 . 25531 IQG 13 . SING C4' O4' no N 13 . 25531 IQG 14 . SING O5' P no N 14 . 25531 IQG 15 . SING C16 C12 yes N 15 . 25531 IQG 16 . DOUB C16 C17 yes N 16 . 25531 IQG 17 . SING P OP2 no N 17 . 25531 IQG 18 . DOUB C12 C11 yes N 18 . 25531 IQG 19 . SING C2' C1' no N 19 . 25531 IQG 20 . SING C18 C17 yes N 20 . 25531 IQG 21 . DOUB C18 C19 yes N 21 . 25531 IQG 22 . SING O4' C1' no N 22 . 25531 IQG 23 . SING C17 C22 yes N 23 . 25531 IQG 24 . SING C11 C23 yes N 24 . 25531 IQG 25 . SING C1' N9 no N 25 . 25531 IQG 26 . SING C19 C20 yes N 26 . 25531 IQG 27 . DOUB C22 C23 yes N 27 . 25531 IQG 28 . SING C22 N21 yes N 28 . 25531 IQG 29 . SING C23 N2 no N 29 . 25531 IQG 30 . SING N9 C4 yes N 30 . 25531 IQG 31 . SING N9 C8 yes N 31 . 25531 IQG 32 . SING N3 C4 no N 32 . 25531 IQG 33 . DOUB N3 C2 no N 33 . 25531 IQG 34 . DOUB C20 N21 yes N 34 . 25531 IQG 35 . DOUB C4 C5 yes N 35 . 25531 IQG 36 . SING N2 C2 no N 36 . 25531 IQG 37 . DOUB C8 N7 yes N 37 . 25531 IQG 38 . SING C2 N1 no N 38 . 25531 IQG 39 . SING C5 N7 yes N 39 . 25531 IQG 40 . SING C5 C6 no N 40 . 25531 IQG 41 . SING N1 C6 no N 41 . 25531 IQG 42 . DOUB C6 O6 no N 42 . 25531 IQG 43 . SING OP2 HO2' no N 43 . 25531 IQG 44 . SING C5' H5'2 no N 44 . 25531 IQG 45 . SING C5' H5'1 no N 45 . 25531 IQG 46 . SING C4' H4' no N 46 . 25531 IQG 47 . SING C1' H1' no N 47 . 25531 IQG 48 . SING C8 H8 no N 48 . 25531 IQG 49 . SING N1 H1 no N 49 . 25531 IQG 50 . SING N2 H2 no N 50 . 25531 IQG 51 . SING C20 H20 no N 51 . 25531 IQG 52 . SING C19 H19 no N 52 . 25531 IQG 53 . SING C18 H18 no N 53 . 25531 IQG 54 . SING N14 H14 no N 54 . 25531 IQG 55 . SING N14 H14' no N 55 . 25531 IQG 56 . SING C13 H13 no N 56 . 25531 IQG 57 . SING C13 H13' no N 57 . 25531 IQG 58 . SING C13 H12 no N 58 . 25531 IQG 59 . SING C11 H11 no N 59 . 25531 IQG 60 . SING C3' H3' no N 60 . 25531 IQG 61 . SING C2' H2'1 no N 61 . 25531 IQG 62 . SING C2' H2'2 no N 62 . 25531 IQG 63 . SING O3' H3 no N 63 . 25531 IQG 64 . SING P OP3 no N 64 . 25531 IQG 65 . SING OP3 HO3' no N 65 . 25531 IQG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25531 _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*TP*CP*(IQG)P*GP*CP*GP*CP*CP*AP*TP*C)-3')" 'natural abundance' . . 1 $DNA_(5'-D(*CP*TP*CP*(IQG)P*GP*CP*GP*CP*CP*AP*TP*C)-3') . . 430 . . mM . . . . 25531 1 2 "DNA (5'-D(*GP*AP*TP*GP*GP*CP*GP*CP*CP*GP*AP*G)-3')" 'natural abundance' . . 2 $DNA_(5'-D(*GP*AP*TP*GP*GP*CP*GP*CP*CP*GP*AP*G)-3') . . 430 . . mM . . . . 25531 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 25531 _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 25531 1 pH 7 . pH 25531 1 pressure 1 . atm 25531 1 temperature 288 . K 25531 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25531 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25531 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25531 1 processing 25531 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25531 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 25531 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25531 2 'data analysis' 25531 2 stop_ save_ save_MARDIGRAS _Software.Sf_category software _Software.Sf_framecode MARDIGRAS _Software.Entry_ID 25531 _Software.ID 3 _Software.Name MARDIGRAS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 25531 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift calculation' 25531 3 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 25531 _Software.ID 4 _Software.Name AMBER _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 25531 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25531 4 'structure solution' 25531 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Gladys _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Gladys _NMR_spectrometer.Entry_ID 25531 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 25531 _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 Gladys Bruker Avance . 900 . . . 25531 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 25531 _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 $Gladys . . . . . . . . . . . . . . . . 25531 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 25531 _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 water protons . . . . ppm 4.868 internal direct 1.0 . . . . . 25531 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 25531 _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' . . . 25531 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 5.798 . . . . . . A 1 DC H1' . 25531 1 2 . 1 1 1 1 DC H2' H 1 2.201 . . . . . . A 1 DC H2' . 25531 1 3 . 1 1 1 1 DC H2'' H 1 2.528 . . . . . . A 1 DC H2'' . 25531 1 4 . 1 1 1 1 DC H3' H 1 4.585 . . . . . . A 1 DC H3' . 25531 1 5 . 1 1 1 1 DC H5 H 1 5.882 . . . . . . A 1 DC H5 . 25531 1 6 . 1 1 1 1 DC H6 H 1 7.853 . . . . . . A 1 DC H6 . 25531 1 7 . 1 1 2 2 DT H1' H 1 6.112 . . . . . . A 2 DT H1' . 25531 1 8 . 1 1 2 2 DT H2' H 1 2.345 . . . . . . A 2 DT H2' . 25531 1 9 . 1 1 2 2 DT H2'' H 1 2.303 . . . . . . A 2 DT H2'' . 25531 1 10 . 1 1 2 2 DT H3' H 1 4.947 . . . . . . A 2 DT H3' . 25531 1 11 . 1 1 2 2 DT H4' H 1 4.139 . . . . . . A 2 DT H4' . 25531 1 12 . 1 1 2 2 DT H5' H 1 4.317 . . . . . . A 2 DT H5' . 25531 1 13 . 1 1 2 2 DT H5'' H 1 4.253 . . . . . . A 2 DT H5'' . 25531 1 14 . 1 1 2 2 DT H6 H 1 7.575 . . . . . . A 2 DT H6 . 25531 1 15 . 1 1 2 2 DT H71 H 1 1.626 . . . . . . A 2 DT H7 . 25531 1 16 . 1 1 2 2 DT H72 H 1 1.626 . . . . . . A 2 DT H7 . 25531 1 17 . 1 1 2 2 DT H73 H 1 1.626 . . . . . . A 2 DT H7 . 25531 1 18 . 1 1 3 3 DC H1' H 1 5.698 . . . . . . A 3 DC H1' . 25531 1 19 . 1 1 3 3 DC H2' H 1 2.008 . . . . . . A 3 DC H2' . 25531 1 20 . 1 1 3 3 DC H2'' H 1 2.066 . . . . . . A 3 DC H2'' . 25531 1 21 . 1 1 3 3 DC H3' H 1 4.946 . . . . . . A 3 DC H3' . 25531 1 22 . 1 1 3 3 DC H5 H 1 5.526 . . . . . . A 3 DC H5 . 25531 1 23 . 1 1 3 3 DC H6 H 1 7.332 . . . . . . A 3 DC H6 . 25531 1 24 . 1 1 4 4 IQG H4a H 1 8.569 . . . . . . . 4 NIQ H4a . 25531 1 25 . 1 1 4 4 IQG H1' H 1 5.857 . . . . . . . 4 DG H1' . 25531 1 26 . 1 1 4 4 IQG H7a H 1 8.112 . . . . . . . 4 NIQ H7a . 25531 1 27 . 1 1 4 4 IQG H2'1 H 1 2.719 . . . . . . . 4 DG H2' . 25531 1 28 . 1 1 4 4 IQG H2'2 H 1 2.916 . . . . . . . 4 DG H2' . 25531 1 29 . 1 1 4 4 IQG H8a H 1 6.877 . . . . . . . 4 NIQ H8a . 25531 1 30 . 1 1 4 4 IQG H2' H 1 2.669 . . . . . . . 4 DG H2'' . 25531 1 31 . 1 1 4 4 IQG H2'' H 1 2.770 . . . . . . . 4 DG H2'' . 25531 1 32 . 1 1 4 4 IQG H9a H 1 7.744 . . . . . . . 4 NIQ H9a . 25531 1 33 . 1 1 4 4 IQG H3' H 1 4.939 . . . . . . . 4 DG H3' . 25531 1 34 . 1 1 4 4 IQG H3'a H 1 5.122 . . . . . . . 4 DG H3' . 25531 1 35 . 1 1 4 4 IQG M15 H 1 3.223 . . . . . . . 4 NIQ M15 . 25531 1 36 . 1 1 4 4 IQG H8 H 1 7.990 . . . . . . . 4 DG H8 . 25531 1 37 . 1 1 4 4 IQG H8b H 1 8.302 . . . . . . . 4 DG H8 . 25531 1 38 . 1 1 5 5 DG H1' H 1 5.751 . . . . . . A 5 DG H1' . 25531 1 39 . 1 1 5 5 DG H2' H 1 2.456 . . . . . . A 5 DG H2' . 25531 1 40 . 1 1 5 5 DG H2'' H 1 2.609 . . . . . . A 5 DG H2'' . 25531 1 41 . 1 1 5 5 DG H3' H 1 4.921 . . . . . . A 5 DG H3' . 25531 1 42 . 1 1 5 5 DG H8 H 1 7.771 . . . . . . A 5 DG H8 . 25531 1 43 . 1 1 6 6 DC H1' H 1 5.692 . . . . . . A 6 DC H1' . 25531 1 44 . 1 1 6 6 DC H2' H 1 1.695 . . . . . . A 6 DC H2' . 25531 1 45 . 1 1 6 6 DC H2'' H 1 2.265 . . . . . . A 6 DC H2'' . 25531 1 46 . 1 1 6 6 DC H3' H 1 4.702 . . . . . . A 6 DC H3' . 25531 1 47 . 1 1 6 6 DC H5 H 1 5.060 . . . . . . A 6 DC H5 . 25531 1 48 . 1 1 6 6 DC H6 H 1 7.039 . . . . . . A 6 DC H6 . 25531 1 49 . 1 1 7 7 DG H1' H 1 5.915 . . . . . . A 7 DG H1' . 25531 1 50 . 1 1 7 7 DG H2' H 1 2.607 . . . . . . A 7 DG H2' . 25531 1 51 . 1 1 7 7 DG H2'' H 1 2.614 . . . . . . A 7 DG H2'' . 25531 1 52 . 1 1 7 7 DG H3' H 1 4.972 . . . . . . A 7 DG H3' . 25531 1 53 . 1 1 7 7 DG H8 H 1 7.961 . . . . . . A 7 DG H8 . 25531 1 54 . 1 1 8 8 DC H1' H 1 5.729 . . . . . . A 8 DC H1' . 25531 1 55 . 1 1 8 8 DC H2' H 1 2.132 . . . . . . A 8 DC H2' . 25531 1 56 . 1 1 8 8 DC H2'' H 1 2.184 . . . . . . A 8 DC H2'' . 25531 1 57 . 1 1 8 8 DC H3' H 1 4.825 . . . . . . A 8 DC H3' . 25531 1 58 . 1 1 8 8 DC H5 H 1 5.180 . . . . . . A 8 DC H5 . 25531 1 59 . 1 1 8 8 DC H6 H 1 7.375 . . . . . . A 8 DC H6 . 25531 1 60 . 1 1 9 9 DC H1' H 1 5.296 . . . . . . A 9 DC H1' . 25531 1 61 . 1 1 9 9 DC H2' H 1 2.204 . . . . . . A 9 DC H2' . 25531 1 62 . 1 1 9 9 DC H2'' H 1 2.115 . . . . . . A 9 DC H2'' . 25531 1 63 . 1 1 9 9 DC H3' H 1 4.724 . . . . . . A 9 DC H3' . 25531 1 64 . 1 1 9 9 DC H5 H 1 5.451 . . . . . . A 9 DC H5 . 25531 1 65 . 1 1 9 9 DC H6 H 1 7.384 . . . . . . A 9 DC H6 . 25531 1 66 . 1 1 10 10 DA H1' H 1 6.229 . . . . . . A 10 DA H1' . 25531 1 67 . 1 1 10 10 DA H2 H 1 7.781 . . . . . . A 10 DA H2 . 25531 1 68 . 1 1 10 10 DA H2' H 1 2.663 . . . . . . A 10 DA H2' . 25531 1 69 . 1 1 10 10 DA H2'' H 1 2.884 . . . . . . A 10 DA H2'' . 25531 1 70 . 1 1 10 10 DA H3' H 1 4.989 . . . . . . A 10 DA H3' . 25531 1 71 . 1 1 10 10 DA H8 H 1 8.266 . . . . . . A 10 DA H8 . 25531 1 72 . 1 1 11 11 DT H1' H 1 5.928 . . . . . . A 11 DT H1' . 25531 1 73 . 1 1 11 11 DT H2' H 1 2.206 . . . . . . A 11 DT H2' . 25531 1 74 . 1 1 11 11 DT H2'' H 1 2.092 . . . . . . A 11 DT H2'' . 25531 1 75 . 1 1 11 11 DT H3' H 1 4.822 . . . . . . A 11 DT H3' . 25531 1 76 . 1 1 11 11 DT H6 H 1 7.136 . . . . . . A 11 DT H6 . 25531 1 77 . 1 1 11 11 DT H71 H 1 1.411 . . . . . . A 11 DT H7 . 25531 1 78 . 1 1 11 11 DT H72 H 1 1.411 . . . . . . A 11 DT H7 . 25531 1 79 . 1 1 11 11 DT H73 H 1 1.411 . . . . . . A 11 DT H7 . 25531 1 80 . 1 1 12 12 DC H1' H 1 6.204 . . . . . . A 12 DC H1' . 25531 1 81 . 1 1 12 12 DC H2' H 1 2.181 . . . . . . A 12 DC H2' . 25531 1 82 . 1 1 12 12 DC H2'' H 1 2.213 . . . . . . A 12 DC H2'' . 25531 1 83 . 1 1 12 12 DC H3' H 1 4.501 . . . . . . A 12 DC H3' . 25531 1 84 . 1 1 12 12 DC H5 H 1 5.677 . . . . . . A 12 DC H5 . 25531 1 85 . 1 1 12 12 DC H6 H 1 7.522 . . . . . . A 12 DC H6 . 25531 1 86 . 2 2 1 1 DG H1' H 1 5.619 . . . . . . B 13 DG H1' . 25531 1 87 . 2 2 1 1 DG H2' H 1 2.586 . . . . . . B 13 DG H2' . 25531 1 88 . 2 2 1 1 DG H2'' H 1 2.601 . . . . . . B 13 DG H2'' . 25531 1 89 . 2 2 1 1 DG H3' H 1 4.674 . . . . . . B 13 DG H3' . 25531 1 90 . 2 2 1 1 DG H8 H 1 7.811 . . . . . . B 13 DG H8 . 25531 1 91 . 2 2 2 2 DA H1' H 1 6.273 . . . . . . B 14 DA H1' . 25531 1 92 . 2 2 2 2 DA H2 H 1 8.002 . . . . . . B 14 DA H2 . 25531 1 93 . 2 2 2 2 DA H2' H 1 2.774 . . . . . . B 14 DA H2' . 25531 1 94 . 2 2 2 2 DA H2'' H 1 2.866 . . . . . . B 14 DA H2'' . 25531 1 95 . 2 2 2 2 DA H3' H 1 5.034 . . . . . . B 14 DA H3' . 25531 1 96 . 2 2 2 2 DA H8 H 1 8.251 . . . . . . B 14 DA H8 . 25531 1 97 . 2 2 3 3 DT H1' H 1 5.614 . . . . . . B 15 DT H1' . 25531 1 98 . 2 2 3 3 DT H2' H 1 2.096 . . . . . . B 15 DT H2' . 25531 1 99 . 2 2 3 3 DT H2'' H 1 1.953 . . . . . . B 15 DT H2'' . 25531 1 100 . 2 2 3 3 DT H3' H 1 4.754 . . . . . . B 15 DT H3' . 25531 1 101 . 2 2 3 3 DT H6 H 1 7.010 . . . . . . B 15 DT H6 . 25531 1 102 . 2 2 3 3 DT H71 H 1 1.243 . . . . . . B 15 DT H7 . 25531 1 103 . 2 2 3 3 DT H72 H 1 1.243 . . . . . . B 15 DT H7 . 25531 1 104 . 2 2 3 3 DT H73 H 1 1.243 . . . . . . B 15 DT H7 . 25531 1 105 . 2 2 4 4 DG H1' H 1 5.534 . . . . . . B 16 DG H1' . 25531 1 106 . 2 2 4 4 DG H2' H 1 2.585 . . . . . . B 16 DG H2' . 25531 1 107 . 2 2 4 4 DG H2'' H 1 2.697 . . . . . . B 16 DG H2'' . 25531 1 108 . 2 2 4 4 DG H3' H 1 4.917 . . . . . . B 16 DG H3' . 25531 1 109 . 2 2 4 4 DG H8 H 1 7.705 . . . . . . B 16 DG H8 . 25531 1 110 . 2 2 5 5 DG H1' H 1 5.786 . . . . . . B 17 DG H1' . 25531 1 111 . 2 2 5 5 DG H2' H 1 2.454 . . . . . . B 17 DG H2' . 25531 1 112 . 2 2 5 5 DG H2'' H 1 2.572 . . . . . . B 17 DG H2'' . 25531 1 113 . 2 2 5 5 DG H3' H 1 4.958 . . . . . . B 17 DG H3' . 25531 1 114 . 2 2 5 5 DG H8 H 1 7.611 . . . . . . B 17 DG H8 . 25531 1 115 . 2 2 6 6 DC H1' H 1 6.015 . . . . . . B 18 DC H1' . 25531 1 116 . 2 2 6 6 DC H2' H 1 2.308 . . . . . . B 18 DC H2' . 25531 1 117 . 2 2 6 6 DC H2'' H 1 2.213 . . . . . . B 18 DC H2'' . 25531 1 118 . 2 2 6 6 DC H3' H 1 4.848 . . . . . . B 18 DC H3' . 25531 1 119 . 2 2 6 6 DC H5 H 1 5.514 . . . . . . B 18 DC H5 . 25531 1 120 . 2 2 6 6 DC H6 H 1 7.602 . . . . . . B 18 DC H6 . 25531 1 121 . 2 2 7 7 DG H1' H 1 5.641 . . . . . . B 19 DG H1' . 25531 1 122 . 2 2 7 7 DG H2' H 1 2.344 . . . . . . B 19 DG H2' . 25531 1 123 . 2 2 7 7 DG H2'' H 1 2.605 . . . . . . B 19 DG H2'' . 25531 1 124 . 2 2 7 7 DG H3' H 1 4.754 . . . . . . B 19 DG H3' . 25531 1 125 . 2 2 7 7 DG H8 H 1 7.524 . . . . . . B 19 DG H8 . 25531 1 126 . 2 2 8 8 DC H1' H 1 5.873 . . . . . . B 20 DC H1' . 25531 1 127 . 2 2 8 8 DC H2' H 1 2.203 . . . . . . B 20 DC H2' . 25531 1 128 . 2 2 8 8 DC H2'' H 1 2.242 . . . . . . B 20 DC H2'' . 25531 1 129 . 2 2 8 8 DC H3' H 1 4.833 . . . . . . B 20 DC H3' . 25531 1 130 . 2 2 8 8 DC H5 H 1 5.158 . . . . . . B 20 DC H5 . 25531 1 131 . 2 2 8 8 DC H6 H 1 7.079 . . . . . . B 20 DC H6 . 25531 1 132 . 2 2 9 9 DC H1' H 1 6.066 . . . . . . B 21 DC H1' . 25531 1 133 . 2 2 9 9 DC H2' H 1 2.275 . . . . . . B 21 DC H2' . 25531 1 134 . 2 2 9 9 DC H2'' H 1 2.197 . . . . . . B 21 DC H2'' . 25531 1 135 . 2 2 9 9 DC H3' H 1 4.892 . . . . . . B 21 DC H3' . 25531 1 136 . 2 2 9 9 DC H4' H 1 4.584 . . . . . . B 21 DC H4' . 25531 1 137 . 2 2 9 9 DC H5 H 1 5.677 . . . . . . B 21 DC H5 . 25531 1 138 . 2 2 9 9 DC H5' H 1 4.203 . . . . . . B 21 DC H5' . 25531 1 139 . 2 2 9 9 DC H5'' H 1 4.283 . . . . . . B 21 DC H5'' . 25531 1 140 . 2 2 9 9 DC H6 H 1 7.711 . . . . . . B 21 DC H6 . 25531 1 141 . 2 2 10 10 DG H1' H 1 5.236 . . . . . . B 22 DG H1' . 25531 1 142 . 2 2 10 10 DG H2' H 1 2.347 . . . . . . B 22 DG H2' . 25531 1 143 . 2 2 10 10 DG H2'' H 1 2.492 . . . . . . B 22 DG H2'' . 25531 1 144 . 2 2 10 10 DG H3' H 1 4.881 . . . . . . B 22 DG H3' . 25531 1 145 . 2 2 10 10 DG H8 H 1 7.614 . . . . . . B 22 DG H8 . 25531 1 146 . 2 2 11 11 DA H1' H 1 5.997 . . . . . . B 23 DA H1' . 25531 1 147 . 2 2 11 11 DA H2 H 1 7.827 . . . . . . B 23 DA H2 . 25531 1 148 . 2 2 11 11 DA H2' H 1 2.711 . . . . . . B 23 DA H2' . 25531 1 149 . 2 2 11 11 DA H2'' H 1 2.728 . . . . . . B 23 DA H2'' . 25531 1 150 . 2 2 11 11 DA H3' H 1 4.960 . . . . . . B 23 DA H3' . 25531 1 151 . 2 2 11 11 DA H8 H 1 7.989 . . . . . . B 23 DA H8 . 25531 1 152 . 2 2 12 12 DG H1' H 1 5.924 . . . . . . B 24 DG H1' . 25531 1 153 . 2 2 12 12 DG H2' H 1 2.201 . . . . . . B 24 DG H2' . 25531 1 154 . 2 2 12 12 DG H2'' H 1 2.345 . . . . . . B 24 DG H2'' . 25531 1 155 . 2 2 12 12 DG H3' H 1 4.576 . . . . . . B 24 DG H3' . 25531 1 156 . 2 2 12 12 DG H8 H 1 7.540 . . . . . . B 24 DG H8 . 25531 1 stop_ save_