data_7392 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 7392 _Entry.Title ; NMR Structure of the IQ-modified Dodecamer CTC[IQ]GGCGCCATC ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-06-29 _Entry.Accession_date 2007-08-30 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.100 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 F. Wang F. . . 7392 2 C. Elmquist C. E. . 7392 3 J. Stover J. S. . 7392 4 C. Rizzo C. J. . 7392 5 M. Stone M. P. . 7392 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Adduct . 7392 COSY . 7392 DNA . 7392 IQ . 7392 Nar1IQ1 . 7392 'NMR Structure' . 7392 NOESY . 7392 Refinement . 7392 'rMD calculations' . 7392 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 7392 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 173 7392 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 . . 2010-07-15 2007-06-29 update BMRB 'update DNA residue label to two-letter code' 7392 2 . . 2010-06-03 2007-06-29 update BMRB 'edit assembly name' 7392 1 . . 2008-02-29 2007-06-29 original author 'original release' 7392 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2Z2G 'BMRB Entry Tracking System' 7392 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 7392 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17602664 _Citation.Full_citation . _Citation.Title 'DNA Sequence Modulates Conformation of the Food Mutagen 2-Amino-3-methylimidazo[4,5-f]quinoline (IQ) in the Recognition Sequence of the NarI Restriction Enzyme' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 46 _Citation.Journal_issue 29 _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 8498 _Citation.Page_last 8516 _Citation.Year 2007 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 F. Wang F. . . 7392 1 2 C. Elmquist C. E. . 7392 1 3 J. Stover J. S. . 7392 1 4 C. Rizzo C. J. . 7392 1 5 M. Stone M. P. . 7392 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 7392 _Assembly.ID 1 _Assembly.Name CTC[IQ]GGCGCCATC _Assembly.BMRB_code . _Assembly.Number_of_components 3 _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 ; _struct_conn.id _struct_conn.conn_type_id _struct_conn.ndb_PDB_id _struct_conn.ndb_ptnr1_mod_name _struct_conn.ndb_ptnr1_replaced_atom _struct_conn.ptnr1_label_asym_id _struct_conn.ptnr1_label_comp_id _struct_conn.ptnr1_label_seq_id _struct_conn.ptnr1_label_atom_id _struct_conn.ndb_ptnr1_label_alt_loc _struct_conn.ndb_ptnr1_label_ins_code _struct_conn.ndb_ptnr1_standard_comp_id _struct_conn.ptnr1_symmetry _struct_conn.ptnr2_label_asym_id _struct_conn.ptnr2_label_comp_id _struct_conn.ptnr2_label_seq_id _struct_conn.ptnr2_label_atom_id _struct_conn.ndb_ptnr2_label_alt_loc _struct_conn.ndb_ptnr2_label_ins_code _struct_conn.ptnr1_auth_asym_id _struct_conn.ptnr1_auth_comp_id _struct_conn.ptnr1_auth_seq_id _struct_conn.ptnr2_auth_asym_id _struct_conn.ptnr2_auth_comp_id _struct_conn.ptnr2_auth_seq_id _struct_conn.ptnr2_symmetry _struct_conn.ndb_ptnr3_label_atom_id _struct_conn.ndb_ptnr3_label_seq_id _struct_conn.ndb_ptnr3_label_comp_id _struct_conn.ndb_ptnr3_label_asym_id _struct_conn.ndb_ptnr3_label_alt_loc _struct_conn.ndb_ptnr3_label_ins_code _struct_conn.details covale1 covale ? ? ? A G 4 C8 ? ? ? 1_555 C GIQ . N10 ? ? A G 4 A GIQ 25 1_555 ? ? ? ? ? ? ? hydrog1 hydrog ? ? ? A C 1 N3 ? ? ? 1_555 B G 12 N1 ? ? A C 1 B G 24 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog2 hydrog ? ? ? A C 1 N4 ? ? ? 1_555 B G 12 O6 ? ? A C 1 B G 24 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog3 hydrog ? ? ? A C 1 O2 ? ? ? 1_555 B G 12 N2 ? ? A C 1 B G 24 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog4 hydrog ? ? ? A T 2 N3 ? ? ? 1_555 B A 11 N1 ? ? A T 2 B A 23 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog5 hydrog ? ? ? A T 2 O4 ? ? ? 1_555 B A 11 N6 ? ? A T 2 B A 23 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog6 hydrog ? ? ? A C 3 N3 ? ? ? 1_555 B G 10 N1 ? ? A C 3 B G 22 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog7 hydrog ? ? ? A C 3 N4 ? ? ? 1_555 B G 10 O6 ? ? A C 3 B G 22 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog8 hydrog ? ? ? A C 3 O2 ? ? ? 1_555 B G 10 N2 ? ? A C 3 B G 22 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog9 hydrog ? ? ? A G 5 N1 ? ? ? 1_555 B C 8 N3 ? ? A G 5 B C 20 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog10 hydrog ? ? ? A G 5 N2 ? ? ? 1_555 B C 8 O2 ? ? A G 5 B C 20 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog11 hydrog ? ? ? A G 5 O6 ? ? ? 1_555 B C 8 N4 ? ? A G 5 B C 20 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog12 hydrog ? ? ? A C 6 N3 ? ? ? 1_555 B G 7 N1 ? ? A C 6 B G 19 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog13 hydrog ? ? ? A C 6 N4 ? ? ? 1_555 B G 7 O6 ? ? A C 6 B G 19 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog14 hydrog ? ? ? A C 6 O2 ? ? ? 1_555 B G 7 N2 ? ? A C 6 B G 19 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog15 hydrog ? ? ? A G 7 N1 ? ? ? 1_555 B C 6 N3 ? ? A G 7 B C 18 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog16 hydrog ? ? ? A G 7 N2 ? ? ? 1_555 B C 6 O2 ? ? A G 7 B C 18 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog17 hydrog ? ? ? A G 7 O6 ? ? ? 1_555 B C 6 N4 ? ? A G 7 B C 18 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog18 hydrog ? ? ? A C 8 N3 ? ? ? 1_555 B G 5 N1 ? ? A C 8 B G 17 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog19 hydrog ? ? ? A C 8 N4 ? ? ? 1_555 B G 5 O6 ? ? A C 8 B G 17 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog20 hydrog ? ? ? A C 8 O2 ? ? ? 1_555 B G 5 N2 ? ? A C 8 B G 17 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog21 hydrog ? ? ? A C 9 N3 ? ? ? 1_555 B G 4 N1 ? ? A C 9 B G 16 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog22 hydrog ? ? ? A C 9 N4 ? ? ? 1_555 B G 4 O6 ? ? A C 9 B G 16 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog23 hydrog ? ? ? A C 9 O2 ? ? ? 1_555 B G 4 N2 ? ? A C 9 B G 16 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog24 hydrog ? ? ? A A 10 N1 ? ? ? 1_555 B T 3 N3 ? ? A A 10 B T 15 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog25 hydrog ? ? ? A A 10 N6 ? ? ? 1_555 B T 3 O4 ? ? A A 10 B T 15 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog26 hydrog ? ? ? A T 11 N3 ? ? ? 1_555 B A 2 N1 ? ? A T 11 B A 14 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog27 hydrog ? ? ? A T 11 O4 ? ? ? 1_555 B A 2 N6 ? ? A T 11 B A 14 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog28 hydrog ? ? ? A C 12 N3 ? ? ? 1_555 B G 1 N1 ? ? A C 12 B G 13 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog29 hydrog ? ? ? A C 12 N4 ? ? ? 1_555 B G 1 O6 ? ? A C 12 B G 13 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog30 hydrog ? ? ? A C 12 O2 ? ? ? 1_555 B G 1 N2 ? ? A C 12 B G 13 1_555 ? ? ? ? ? ? WATSON-CRICK ; _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 'Strand 1' 1 $5'-D(*CP*TP*CP*GP*GP*CP*GP*CP*CP*AP*TP*C)-3' A . yes native no no . . . 7392 1 2 'Strand 2' 2 $5'-D(*GP*AP*TP*GP*GP*CP*GP*CP*CP*GP*AP*G)-3' B . yes native no no . . . 7392 1 3 GIQ 3 $GIQ C . no native no no . . . 7392 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_5'-D(*CP*TP*CP*GP*GP*CP*GP*CP*CP*AP*TP*C)-3' _Entity.Sf_category entity _Entity.Sf_framecode 5'-D(*CP*TP*CP*GP*GP*CP*GP*CP*CP*AP*TP*C)-3' _Entity.Entry_ID 7392 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 5'-D(*CP*TP*CP*GP*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 CTCGGCGCCATC _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 GIQ _Entity.Nonpolymer_comp_label $chem_comp_GIQ _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 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . DC . 7392 1 2 . DT . 7392 1 3 . DC . 7392 1 4 . DG . 7392 1 5 . DG . 7392 1 6 . DC . 7392 1 7 . DG . 7392 1 8 . DC . 7392 1 9 . DC . 7392 1 10 . DA . 7392 1 11 . DT . 7392 1 12 . DC . 7392 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 7392 1 . DT 2 2 7392 1 . DC 3 3 7392 1 . DG 4 4 7392 1 . DG 5 5 7392 1 . DC 6 6 7392 1 . DG 7 7 7392 1 . DC 8 8 7392 1 . DC 9 9 7392 1 . DA 10 10 7392 1 . DT 11 11 7392 1 . DC 12 12 7392 1 stop_ save_ save_5'-D(*GP*AP*TP*GP*GP*CP*GP*CP*CP*GP*AP*G)-3' _Entity.Sf_category entity _Entity.Sf_framecode 5'-D(*GP*AP*TP*GP*GP*CP*GP*CP*CP*GP*AP*G)-3' _Entity.Entry_ID 7392 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 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 GIQ _Entity.Nonpolymer_comp_label $chem_comp_GIQ _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 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . DG . 7392 2 2 . DA . 7392 2 3 . DT . 7392 2 4 . DG . 7392 2 5 . DG . 7392 2 6 . DC . 7392 2 7 . DG . 7392 2 8 . DC . 7392 2 9 . DC . 7392 2 10 . DG . 7392 2 11 . DA . 7392 2 12 . DG . 7392 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 7392 2 . DA 2 2 7392 2 . DT 3 3 7392 2 . DG 4 4 7392 2 . DG 5 5 7392 2 . DC 6 6 7392 2 . DG 7 7 7392 2 . DC 8 8 7392 2 . DC 9 9 7392 2 . DG 10 10 7392 2 . DA 11 11 7392 2 . DG 12 12 7392 2 stop_ save_ save_GIQ _Entity.Sf_category entity _Entity.Sf_framecode GIQ _Entity.Entry_ID 7392 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name GIQ _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID GIQ _Entity.Nonpolymer_comp_label $chem_comp_GIQ _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GIQ . 7392 3 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 7392 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $5'-D(*CP*TP*CP*GP*GP*CP*GP*CP*CP*AP*TP*C)-3' . . organism . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7392 1 2 2 $5'-D(*GP*AP*TP*GP*GP*CP*GP*CP*CP*GP*AP*G)-3' . . organism . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7392 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 7392 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $5'-D(*CP*TP*CP*GP*GP*CP*GP*CP*CP*AP*TP*C)-3' . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7392 1 2 2 $5'-D(*GP*AP*TP*GP*GP*CP*GP*CP*CP*GP*AP*G)-3' . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7392 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_GIQ _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GIQ _Chem_comp.Entry_ID 7392 _Chem_comp.ID GIQ _Chem_comp.Provenance . _Chem_comp.Name 3-METHYL-3H-IMIDAZO[4,5-F]QUINOLIN-2-AMINE _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code GIQ _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2006-07-13 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code GIQ _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms 2-AMINO-3-METHYLIMIDAZO[4,5-F]QUINOLINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C11 H10 N4' _Chem_comp.Formula_weight 198.224 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2HKC _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Oct 14 14:32:26 2011 ; _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 ARZWATDYIYAUTA-UHFFFAOYSA-N InChIKey InChI 1.03 7392 GIQ Cn1c2ccc3c(c2nc1N)cccn3 SMILES 'OpenEye OEToolkits' 1.5.0 7392 GIQ Cn1c2ccc3c(c2nc1N)cccn3 SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 7392 GIQ Cn1c(N)nc2c1ccc3ncccc23 SMILES CACTVS 3.341 7392 GIQ Cn1c(N)nc2c1ccc3ncccc23 SMILES_CANONICAL CACTVS 3.341 7392 GIQ InChI=1S/C11H10N4/c1-15-9-5-4-8-7(3-2-6-13-8)10(9)14-11(15)12/h2-6H,1H3,(H2,12,14) InChI InChI 1.03 7392 GIQ n2cccc3c1nc(n(c1ccc23)C)N SMILES ACDLabs 10.04 7392 GIQ 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 3-methyl-3H-imidazo[4,5-f]quinolin-2-amine 'SYSTEMATIC NAME' ACDLabs 10.04 7392 GIQ 3-methylpyrido[3,2-e]benzimidazol-2-amine 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 7392 GIQ 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 N3A . N3A . . N . . N 0 . . . . yes no . . . . -1.717 . -1.834 . 20.432 . 2.355 -0.454 0.003 1 . 7392 GIQ C3A . C3A . . C . . N 0 . . . . yes no . . . . -0.754 . -2.826 . 20.475 . 1.007 -0.774 -0.004 2 . 7392 GIQ C1A . C1A . . C . . N 0 . . . . yes no . . . . -1.253 . -3.848 . 21.266 . 0.320 0.444 -0.003 3 . 7392 GIQ N1A . N1A . . N . . N 0 . . . . yes no . . . . -2.535 . -3.507 . 21.723 . 1.240 1.427 -0.004 4 . 7392 GIQ C . C . . C . . N 0 . . . . no no . . . . -1.610 . -0.587 . 19.680 . 3.474 -1.399 0.007 5 . 7392 GIQ C4A . C4A . . C . . N 0 . . . . yes no . . . . 0.504 . -2.901 . 19.885 . 0.304 -1.980 -0.004 6 . 7392 GIQ C5A . C5A . . C . . N 0 . . . . yes no . . . . 1.243 . -4.040 . 20.113 . -1.053 -2.014 -0.002 7 . 7392 GIQ C6A . C6A . . C . . N 0 . . . . yes no . . . . 0.813 . -5.068 . 20.888 . -1.808 -0.825 0.000 8 . 7392 GIQ C10 . C10 . . C . . N 0 . . . . yes no . . . . -0.443 . -5.027 . 21.501 . -1.139 0.423 -0.005 9 . 7392 GIQ N6A . N6A . . N . . N 0 . . . . yes no . . . . 1.684 . -6.089 . 21.015 . -3.144 -0.859 0.002 10 . 7392 GIQ C7A . C7A . . C . . N 0 . . . . yes no . . . . 1.334 . -7.083 . 21.749 . -3.855 0.244 0.003 11 . 7392 GIQ C8A . C8A . . C . . N 0 . . . . yes no . . . . 0.111 . -7.168 . 22.399 . -3.257 1.500 0.003 12 . 7392 GIQ C9A . C9A . . C . . N 0 . . . . yes no . . . . -0.774 . -6.135 . 22.266 . -1.892 1.604 0.001 13 . 7392 GIQ N10 . N10 . . N . . N 0 . . . . no no . . . . -3.920 . -1.454 . 21.361 . 3.621 1.626 0.000 14 . 7392 GIQ C2A . C2A . . C . . N 0 . . . . yes no . . . . -2.781 . -2.305 . 21.198 . 2.444 0.907 0.000 15 . 7392 GIQ H1 . H1 . . H . . N 0 . . . . no no . . . . -2.479 . -0.485 . 19.013 . 3.749 -1.632 1.036 16 . 7392 GIQ H2 . H2 . . H . . N 0 . . . . no no . . . . -0.687 . -0.598 . 19.081 . 3.178 -2.315 -0.505 17 . 7392 GIQ H3 . H3 . . H . . N 0 . . . . no no . . . . -1.583 . 0.262 . 20.379 . 4.327 -0.955 -0.506 18 . 7392 GIQ H4A . H4A . . H . . N 0 . . . . no no . . . . 0.886 . -2.098 . 19.272 . 0.853 -2.910 -0.006 19 . 7392 GIQ H5A . H5A . . H . . N 0 . . . . no no . . . . 2.216 . -4.120 . 19.651 . -1.561 -2.967 -0.002 20 . 7392 GIQ H7A . H7A . . H . . N 0 . . . . no no . . . . 2.031 . -7.899 . 21.867 . -4.933 0.175 0.005 21 . 7392 GIQ H8A . H8A . . H . . N 0 . . . . no no . . . . -0.136 . -8.032 . 22.997 . -3.868 2.390 0.004 22 . 7392 GIQ H9A . H9A . . H . . N 0 . . . . no no . . . . -1.734 . -6.182 . 22.758 . -1.409 2.570 0.001 23 . 7392 GIQ H101 . H101 . . H . . N 0 . . . . no no . . . . -4.736 . -1.668 . 21.898 . 4.473 1.162 0.002 24 . 7392 GIQ H102 . H102 . . H . . N 0 . . . . no no . . . . -3.763 . -0.610 . 20.848 . 3.597 2.596 -0.003 25 . 7392 GIQ 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 N3A C3A yes N 1 . 7392 GIQ 2 . SING N3A C no N 2 . 7392 GIQ 3 . SING N3A C2A yes N 3 . 7392 GIQ 4 . DOUB C3A C1A yes N 4 . 7392 GIQ 5 . SING C3A C4A yes N 5 . 7392 GIQ 6 . SING C1A N1A yes N 6 . 7392 GIQ 7 . SING C1A C10 yes N 7 . 7392 GIQ 8 . DOUB N1A C2A yes N 8 . 7392 GIQ 9 . SING C H1 no N 9 . 7392 GIQ 10 . SING C H2 no N 10 . 7392 GIQ 11 . SING C H3 no N 11 . 7392 GIQ 12 . DOUB C4A C5A yes N 12 . 7392 GIQ 13 . SING C4A H4A no N 13 . 7392 GIQ 14 . SING C5A C6A yes N 14 . 7392 GIQ 15 . SING C5A H5A no N 15 . 7392 GIQ 16 . SING C6A C10 yes N 16 . 7392 GIQ 17 . DOUB C6A N6A yes N 17 . 7392 GIQ 18 . DOUB C10 C9A yes N 18 . 7392 GIQ 19 . SING N6A C7A yes N 19 . 7392 GIQ 20 . DOUB C7A C8A yes N 20 . 7392 GIQ 21 . SING C7A H7A no N 21 . 7392 GIQ 22 . SING C8A C9A yes N 22 . 7392 GIQ 23 . SING C8A H8A no N 23 . 7392 GIQ 24 . SING C9A H9A no N 24 . 7392 GIQ 25 . SING N10 C2A no N 25 . 7392 GIQ 26 . SING N10 H101 no N 26 . 7392 GIQ 27 . SING N10 H102 no N 27 . 7392 GIQ stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 7392 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.7mM modified duplex, 10mM phosphate buffer with 0.1M NaCl and 0.05mM Na2EDTA (pH 7.0), D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '10mM phosphate buffer with 0.1M NaCl and 0.05mM Na2EDTA (pH 7.0), 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 assembly 'natural abundance' 1 $assembly . . . . 0.7 . . mM . . . . 7392 1 2 'phosphate buffer' . . . . . . . 10 . . mM . . . . 7392 1 3 NaCl . . . . . . . 0.1 . . M . . . . 7392 1 4 Na2EDTA . . . . . . . 0.05 . . mM . . . . 7392 1 5 D2O . . . . . . . 100 . . % . . . . 7392 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 7392 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.7mM modified duplex, 10mM phosphate buffer with 0.1M NaCl and 0.05mM Na2EDTA (pH 7.0), 90% H2O and 10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '10mM phosphate buffer with 0.1M NaCl and 0.05mM Na2EDTA (pH 7.0), 90% H2O and 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 assembly 'natural abundance' 1 $assembly . . . . 0.7 . . mM . . . . 7392 2 2 'phosphate buffer' . . . . . . . 10 . . mM . . . . 7392 2 3 NaCl . . . . . . . 0.1 . . M . . . . 7392 2 4 Na2EDTA . . . . . . . 0.05 . . mM . . . . 7392 2 5 D2O . . . . . . . 10 . . % . . . . 7392 2 6 H2O . . . . . . . 90 . . % . . . . 7392 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 7392 _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 7392 1 pH 7.0 . pH 7392 1 pressure 1 . atm 7392 1 temperature 278 . K 7392 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 7392 _Software.ID 1 _Software.Name X-PLOR _Software.Version 3.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Brunger . . 7392 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 7392 1 stop_ save_ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 7392 _Software.ID 2 _Software.Name FELIX _Software.Version 95.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Biosym/MSI . . 7392 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 7392 2 stop_ save_ save_MARDIGRAS _Software.Sf_category software _Software.Sf_framecode MARDIGRAS _Software.Entry_ID 7392 _Software.ID 3 _Software.Name MARDIGRAS _Software.Version 5.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Borgias . . 7392 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'iterative matrix relaxation' 7392 3 stop_ save_ save_CORMA _Software.Sf_category software _Software.Sf_framecode CORMA _Software.Entry_ID 7392 _Software.ID 4 _Software.Name CORMA _Software.Version 5.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Keepers . . 7392 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'iterative matrix relaxation' 7392 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 7392 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model TXI _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 7392 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model QXI _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 7392 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model TXI _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_500 _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode 500 _NMR_spectrometer_list.Entry_ID 7392 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker TXI . 800 . . . 7392 1 2 spectrometer_2 Bruker QXI . 600 . . . 7392 1 3 spectrometer_3 Bruker TXI . 500 . . . 7392 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 7392 _Experiment_list.ID 1 _Experiment_list.Details 'This structure was determined using standard 2D homonuclear techniques' 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 NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 7392 1 2 'Magnitude COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 7392 1 3 E-COSY no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 7392 1 4 DQF-COSY no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 7392 1 5 P-COSY no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 7392 1 6 '2D NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 7392 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 7392 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID . . . . . . . . . . . . 1 . . . 1 $citations . . 1 $citations 7392 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 7392 _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 NOESY' . . . 7392 1 2 'Magnitude COSY' . . . 7392 1 3 E-COSY . . . 7392 1 4 DQF-COSY . . . 7392 1 5 P-COSY . . . 7392 1 6 '2D NOESY' . . . 7392 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 5.74 . . . . . . . 1 C H1' . 7392 1 2 . 1 1 1 1 DC H2' H 1 2.33 . . . . . . . 1 C H2' . 7392 1 3 . 1 1 1 1 DC H2'' H 1 2.57 . . 2 . . . . 1 C H2'' . 7392 1 4 . 1 1 1 1 DC H3' H 1 4.64 . . . . . . . 1 C H3' . 7392 1 5 . 1 1 1 1 DC H4' H 1 3.99 . . . . . . . 1 C H4' . 7392 1 6 . 1 1 1 1 DC H5' H 1 3.99 . . . . . . . 1 C H5' . 7392 1 7 . 1 1 1 1 DC H5'' H 1 3.76 . . 2 . . . . 1 C H5'' . 7392 1 8 . 1 1 1 1 DC H6 H 1 7.90 . . 1 . . . . 1 C H6 . 7392 1 9 . 1 1 2 2 DT H1' H 1 5.99 . . . . . . . 2 T H1' . 7392 1 10 . 1 1 2 2 DT H2' H 1 2.03 . . . . . . . 2 T H2' . 7392 1 11 . 1 1 2 2 DT H2'' H 1 2.56 . . 2 . . . . 2 T H2'' . 7392 1 12 . 1 1 2 2 DT H3' H 1 4.90 . . . . . . . 2 T H3' . 7392 1 13 . 1 1 2 2 DT H4' H 1 4.17 . . . . . . . 2 T H4' . 7392 1 14 . 1 1 2 2 DT H5' H 1 3.99 . . . . . . . 2 T H5' . 7392 1 15 . 1 1 2 2 DT H5'' H 1 3.99 . . 2 . . . . 2 T H5'' . 7392 1 16 . 1 1 2 2 DT H6 H 1 7.69 . . 1 . . . . 2 T H6 . 7392 1 17 . 1 1 3 3 DC H1' H 1 5.88 . . . . . . . 3 C H1' . 7392 1 18 . 1 1 3 3 DC H2' H 1 1.97 . . . . . . . 3 C H2' . 7392 1 19 . 1 1 3 3 DC H2'' H 1 2.53 . . 2 . . . . 3 C H2'' . 7392 1 20 . 1 1 3 3 DC H3' H 1 4.82 . . . . . . . 3 C H3' . 7392 1 21 . 1 1 3 3 DC H4' H 1 4.22 . . . . . . . 3 C H4' . 7392 1 22 . 1 1 3 3 DC H5' H 1 4.02 . . . . . . . 3 C H5' . 7392 1 23 . 1 1 3 3 DC H5'' H 1 7.32 . . 2 . . . . 3 C H5'' . 7392 1 24 . 1 1 3 3 DC H6 H 1 5.48 . . 1 . . . . 3 C H6 . 7392 1 25 . 1 1 4 4 DG H1' H 1 6.51 . . . . . . . 4 G H1' . 7392 1 26 . 1 1 4 4 DG H2' H 1 3.59 . . . . . . . 4 G H2' . 7392 1 27 . 1 1 4 4 DG H2'' H 1 2.21 . . 2 . . . . 4 G H2'' . 7392 1 28 . 1 1 4 4 DG H3' H 1 4.92 . . . . . . . 4 G H3' . 7392 1 29 . 1 1 4 4 DG H4' H 1 4.24 . . . . . . . 4 G H4' . 7392 1 30 . 1 1 5 5 DG H1' H 1 5.73 . . . . . . . 5 G H1' . 7392 1 31 . 1 1 5 5 DG H2' H 1 2.35 . . . . . . . 5 G H2' . 7392 1 32 . 1 1 5 5 DG H2'' H 1 2.47 . . 2 . . . . 5 G H2'' . 7392 1 33 . 1 1 5 5 DG H3' H 1 4.97 . . . . . . . 5 G H3' . 7392 1 34 . 1 1 5 5 DG H4' H 1 4.37 . . . . . . . 5 G H4' . 7392 1 35 . 1 1 5 5 DG H5' H 1 4.13 . . . . . . . 5 G H5' . 7392 1 36 . 1 1 5 5 DG H5'' H 1 3.88 . . 2 . . . . 5 G H5'' . 7392 1 37 . 1 1 6 6 DC H1' H 1 5.59 . . . . . . . 6 C H1' . 7392 1 38 . 1 1 6 6 DC H2' H 1 1.87 . . . . . . . 6 C H2' . 7392 1 39 . 1 1 6 6 DC H2'' H 1 2.27 . . 2 . . . . 6 C H2'' . 7392 1 40 . 1 1 6 6 DC H3' H 1 4.85 . . . . . . . 6 C H3' . 7392 1 41 . 1 1 6 6 DC H4' H 1 4.06 . . . . . . . 6 C H4' . 7392 1 42 . 1 1 6 6 DC H5' H 1 4.87 . . . . . . . 6 C H5' . 7392 1 43 . 1 1 6 6 DC H5'' H 1 4.02 . . 2 . . . . 6 C H5'' . 7392 1 44 . 1 1 6 6 DC H6 H 1 7.23 . . 1 . . . . 6 C H6 . 7392 1 45 . 1 1 7 7 DG H1' H 1 5.69 . . . . . . . 7 G H1' . 7392 1 46 . 1 1 7 7 DG H2' H 1 2.49 . . . . . . . 7 G H2' . 7392 1 47 . 1 1 7 7 DG H2'' H 1 2.55 . . 2 . . . . 7 G H2'' . 7392 1 48 . 1 1 7 7 DG H3' H 1 4.83 . . . . . . . 7 G H3' . 7392 1 49 . 1 1 7 7 DG H4' H 1 4.31 . . . . . . . 7 G H4' . 7392 1 50 . 1 1 7 7 DG H5' H 1 7.82 . . . . . . . 7 G H5' . 7392 1 51 . 1 1 8 8 DC H1' H 1 5.76 . . . . . . . 8 C H1' . 7392 1 52 . 1 1 8 8 DC H2' H 1 1.92 . . . . . . . 8 C H2' . 7392 1 53 . 1 1 8 8 DC H2'' H 1 2.29 . . 2 . . . . 8 C H2'' . 7392 1 54 . 1 1 8 8 DC H3' H 1 4.75 . . . . . . . 8 C H3' . 7392 1 55 . 1 1 8 8 DC H4' H 1 4.06 . . . . . . . 8 C H4' . 7392 1 56 . 1 1 8 8 DC H5' H 1 3.92 . . . . . . . 8 C H5' . 7392 1 57 . 1 1 8 8 DC H5'' H 1 3.99 . . 2 . . . . 8 C H5'' . 7392 1 58 . 1 1 8 8 DC H6 H 1 7.29 . . 1 . . . . 8 C H6 . 7392 1 59 . 1 1 9 9 DC H1' H 1 5.30 . . . . . . . 9 C H1' . 7392 1 60 . 1 1 9 9 DC H2' H 1 1.91 . . . . . . . 9 C H2' . 7392 1 61 . 1 1 9 9 DC H2'' H 1 2.37 . . 2 . . . . 9 C H2'' . 7392 1 62 . 1 1 9 9 DC H3' H 1 4.80 . . . . . . . 9 C H3' . 7392 1 63 . 1 1 9 9 DC H4' H 1 3.92 . . . . . . . 9 C H4' . 7392 1 64 . 1 1 9 9 DC H5' H 1 3.97 . . . . . . . 9 C H5' . 7392 1 65 . 1 1 9 9 DC H5'' H 1 3.93 . . 2 . . . . 9 C H5'' . 7392 1 66 . 1 1 10 10 DA H1' H 1 6.16 . . . . . . . 10 A H1' . 7392 1 67 . 1 1 10 10 DA H2' H 1 2.69 . . . . . . . 10 A H2' . 7392 1 68 . 1 1 10 10 DA H2'' H 1 2.91 . . 2 . . . . 10 A H2'' . 7392 1 69 . 1 1 10 10 DA H3' H 1 4.99 . . . . . . . 10 A H3' . 7392 1 70 . 1 1 10 10 DA H4' H 1 4.30 . . . . . . . 10 A H4' . 7392 1 71 . 1 1 10 10 DA H5' H 1 4.05 . . . . . . . 10 A H5' . 7392 1 72 . 1 1 10 10 DA H5'' H 1 4.18 . . 2 . . . . 10 A H5'' . 7392 1 73 . 1 1 10 10 DA H8 H 1 7.72 . . 1 . . . . 10 A H8 . 7392 1 74 . 1 1 11 11 DT H1' H 1 5.89 . . . . . . . 11 T H1' . 7392 1 75 . 1 1 11 11 DT H2' H 1 2.00 . . . . . . . 11 T H2' . 7392 1 76 . 1 1 11 11 DT H2'' H 1 2.43 . . 2 . . . . 11 T H2'' . 7392 1 77 . 1 1 11 11 DT H3' H 1 4.82 . . . . . . . 11 T H3' . 7392 1 78 . 1 1 11 11 DT H4' H 1 4.70 . . . . . . . 11 T H4' . 7392 1 79 . 1 1 11 11 DT H5' H 1 4.02 . . . . . . . 11 T H5' . 7392 1 80 . 1 1 11 11 DT H5'' H 1 7.19 . . 2 . . . . 11 T H5'' . 7392 1 81 . 1 1 12 12 DC H1' H 1 6.13 . . . . . . . 12 C H1' . 7392 1 82 . 1 1 12 12 DC H2' H 1 2.10 . . . . . . . 12 C H2' . 7392 1 83 . 1 1 12 12 DC H2'' H 1 2.15 . . 2 . . . . 12 C H2'' . 7392 1 84 . 1 1 12 12 DC H3' H 1 4.54 . . . . . . . 12 C H3' . 7392 1 85 . 1 1 12 12 DC H4' H 1 3.88 . . . . . . . 12 C H4' . 7392 1 86 . 1 1 12 12 DC H5' H 1 7.59 . . . . . . . 12 C H5' . 7392 1 87 . 1 1 12 12 DC H5'' H 1 5.55 . . 2 . . . . 12 C H5'' . 7392 1 88 . 2 2 1 1 DG H1' H 1 5.53 . . . . . . . 13 G H1' . 7392 1 89 . 2 2 1 1 DG H2' H 1 2.13 . . . . . . . 13 G H2' . 7392 1 90 . 2 2 1 1 DG H2'' H 1 2.65 . . 2 . . . . 13 G H2'' . 7392 1 91 . 2 2 1 1 DG H3' H 1 4.84 . . . . . . . 13 G H3' . 7392 1 92 . 2 2 1 1 DG H4' H 1 4.17 . . . . . . . 13 G H4' . 7392 1 93 . 2 2 1 1 DG H5' H 1 3.57 . . . . . . . 13 G H5' . 7392 1 94 . 2 2 1 1 DG H5'' H 1 3.68 . . 2 . . . . 13 G H5'' . 7392 1 95 . 2 2 2 2 DA H1' H 1 6.18 . . . . . . . 14 A H1' . 7392 1 96 . 2 2 2 2 DA H2' H 1 2.72 . . . . . . . 14 A H2' . 7392 1 97 . 2 2 2 2 DA H2'' H 1 2.93 . . 2 . . . . 14 A H2'' . 7392 1 98 . 2 2 2 2 DA H3' H 1 4.92 . . . . . . . 14 A H3' . 7392 1 99 . 2 2 2 2 DA H4' H 1 4.35 . . . . . . . 14 A H4' . 7392 1 100 . 2 2 2 2 DA H5' H 1 4.01 . . . . . . . 14 A H5' . 7392 1 101 . 2 2 2 2 DA H5'' H 1 4.14 . . 2 . . . . 14 A H5'' . 7392 1 102 . 2 2 2 2 DA H8 H 1 7.93 . . 1 . . . . 14 A H8 . 7392 1 103 . 2 2 3 3 DT H1' H 1 5.57 . . . . . . . 15 T H1' . 7392 1 104 . 2 2 3 3 DT H2' H 1 1.82 . . . . . . . 15 T H2' . 7392 1 105 . 2 2 3 3 DT H2'' H 1 2.21 . . 2 . . . . 15 T H2'' . 7392 1 106 . 2 2 3 3 DT H3' H 1 4.92 . . . . . . . 15 T H3' . 7392 1 107 . 2 2 3 3 DT H4' H 1 4.02 . . . . . . . 15 T H4' . 7392 1 108 . 2 2 3 3 DT H5' H 1 3.91 . . . . . . . 15 T H5' . 7392 1 109 . 2 2 3 3 DT H5'' H 1 7.08 . . 2 . . . . 15 T H5'' . 7392 1 110 . 2 2 4 4 DG H1' H 1 5.50 . . . . . . . 16 G H1' . 7392 1 111 . 2 2 4 4 DG H2' H 1 2.48 . . . . . . . 16 G H2' . 7392 1 112 . 2 2 4 4 DG H2'' H 1 2.58 . . 2 . . . . 16 G H2'' . 7392 1 113 . 2 2 4 4 DG H3' H 1 4.94 . . . . . . . 16 G H3' . 7392 1 114 . 2 2 4 4 DG H4' H 1 4.22 . . . . . . . 16 G H4' . 7392 1 115 . 2 2 4 4 DG H5' H 1 3.98 . . . . . . . 16 G H5' . 7392 1 116 . 2 2 4 4 DG H5'' H 1 7.76 . . 2 . . . . 16 G H5'' . 7392 1 117 . 2 2 5 5 DG H1' H 1 5.69 . . . . . . . 17 G H1' . 7392 1 118 . 2 2 5 5 DG H2' H 1 2.39 . . . . . . . 17 G H2' . 7392 1 119 . 2 2 5 5 DG H2'' H 1 2.52 . . 2 . . . . 17 G H2'' . 7392 1 120 . 2 2 5 5 DG H3' H 1 4.84 . . . . . . . 17 G H3' . 7392 1 121 . 2 2 5 5 DG H4' H 1 4.36 . . . . . . . 17 G H4' . 7392 1 122 . 2 2 5 5 DG H5' H 1 7.67 . . . . . . . 17 G H5' . 7392 1 123 . 2 2 6 6 DC H1' H 1 5.47 . . . . . . . 18 C H1' . 7392 1 124 . 2 2 6 6 DC H2' H 1 1.81 . . . . . . . 18 C H2' . 7392 1 125 . 2 2 6 6 DC H2'' H 1 2.21 . . 2 . . . . 18 C H2'' . 7392 1 126 . 2 2 6 6 DC H3' H 1 4.82 . . . . . . . 18 C H3' . 7392 1 127 . 2 2 6 6 DC H4' H 1 3.99 . . . . . . . 18 C H4' . 7392 1 128 . 2 2 6 6 DC H5' H 1 7.20 . . . . . . . 18 C H5' . 7392 1 129 . 2 2 6 6 DC H5'' H 1 5.08 . . 2 . . . . 18 C H5'' . 7392 1 130 . 2 2 7 7 DG H1' H 1 5.73 . . . . . . . 19 G H1' . 7392 1 131 . 2 2 7 7 DG H2' H 1 2.46 . . . . . . . 19 G H2' . 7392 1 132 . 2 2 7 7 DG H2'' H 1 2.57 . . 2 . . . . 19 G H2'' . 7392 1 133 . 2 2 7 7 DG H3' H 1 5.06 . . . . . . . 19 G H3' . 7392 1 134 . 2 2 7 7 DG H4' H 1 4.26 . . . . . . . 19 G H4' . 7392 1 135 . 2 2 7 7 DG H5' H 1 3.99 . . . . . . . 19 G H5' . 7392 1 136 . 2 2 7 7 DG H5'' H 1 3.98 . . 2 . . . . 19 G H5'' . 7392 1 137 . 2 2 8 8 DC H1' H 1 5.82 . . . . . . . 20 C H1' . 7392 1 138 . 2 2 8 8 DC H2' H 1 1.82 . . . . . . . 20 C H2' . 7392 1 139 . 2 2 8 8 DC H2'' H 1 2.20 . . 2 . . . . 20 C H2'' . 7392 1 140 . 2 2 8 8 DC H3' H 1 4.87 . . . . . . . 20 C H3' . 7392 1 141 . 2 2 8 8 DC H4' H 1 4.14 . . . . . . . 20 C H4' . 7392 1 142 . 2 2 8 8 DC H5' H 1 4.08 . . . . . . . 20 C H5' . 7392 1 143 . 2 2 8 8 DC H5'' H 1 6.85 . . 2 . . . . 20 C H5'' . 7392 1 144 . 2 2 8 8 DC H6 H 1 4.97 . . 1 . . . . 20 C H6 . 7392 1 145 . 2 2 9 9 DC H1' H 1 6.42 . . . . . . . 21 C H1' . 7392 1 146 . 2 2 9 9 DC H2' H 1 2.30 . . . . . . . 21 C H2' . 7392 1 147 . 2 2 9 9 DC H2'' H 1 2.60 . . 2 . . . . 21 C H2'' . 7392 1 148 . 2 2 9 9 DC H3' H 1 4.95 . . . . . . . 21 C H3' . 7392 1 149 . 2 2 9 9 DC H4' H 1 4.54 . . . . . . . 21 C H4' . 7392 1 150 . 2 2 9 9 DC H5' H 1 4.05 . . . . . . . 21 C H5' . 7392 1 151 . 2 2 9 9 DC H5'' H 1 4.14 . . 2 . . . . 21 C H5'' . 7392 1 152 . 2 2 9 9 DC H6 H 1 7.99 . . 1 . . . . 21 C H6 . 7392 1 153 . 2 2 10 10 DG H1' H 1 5.06 . . . . . . . 22 G H1' . 7392 1 154 . 2 2 10 10 DG H2' H 1 2.04 . . . . . . . 22 G H2' . 7392 1 155 . 2 2 10 10 DG H2'' H 1 2.34 . . 2 . . . . 22 G H2'' . 7392 1 156 . 2 2 10 10 DG H3' H 1 4.80 . . . . . . . 22 G H3' . 7392 1 157 . 2 2 10 10 DG H4' H 1 4.33 . . . . . . . 22 G H4' . 7392 1 158 . 2 2 10 10 DG H5' H 1 3.94 . . . . . . . 22 G H5' . 7392 1 159 . 2 2 10 10 DG H5'' H 1 4.23 . . 2 . . . . 22 G H5'' . 7392 1 160 . 2 2 11 11 DA H1' H 1 5.89 . . . . . . . 23 A H1' . 7392 1 161 . 2 2 11 11 DA H2' H 1 2.44 . . . . . . . 23 A H2' . 7392 1 162 . 2 2 11 11 DA H2'' H 1 2.71 . . 2 . . . . 23 A H2'' . 7392 1 163 . 2 2 11 11 DA H3' H 1 4.94 . . . . . . . 23 A H3' . 7392 1 164 . 2 2 11 11 DA H4' H 1 4.34 . . . . . . . 23 A H4' . 7392 1 165 . 2 2 11 11 DA H5' H 1 4.23 . . . . . . . 23 A H5' . 7392 1 166 . 2 2 11 11 DA H5'' H 1 7.94 . . 2 . . . . 23 A H5'' . 7392 1 167 . 2 2 12 12 DG H1' H 1 5.85 . . . . . . . 24 G H1' . 7392 1 168 . 2 2 12 12 DG H2' H 1 2.23 . . . . . . . 24 G H2' . 7392 1 169 . 2 2 12 12 DG H2'' H 1 2.11 . . 2 . . . . 24 G H2'' . 7392 1 170 . 2 2 12 12 DG H3' H 1 4.57 . . . . . . . 24 G H3' . 7392 1 171 . 2 2 12 12 DG H4' H 1 4.33 . . . . . . . 24 G H4' . 7392 1 172 . 2 2 12 12 DG H5' H 1 3.87 . . . . . . . 24 G H5' . 7392 1 173 . 2 2 12 12 DG H5'' H 1 4.00 . . 2 . . . . 24 G H5'' . 7392 1 stop_ save_