data_18762 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18762 _Entry.Title ; NMR solution structure of an N2-guanine DNA adduct derived from the potent tumorigen dibenzo[a,l]pyrene: Intercalation from the minor groove with ruptured Watson-Crick base pairing ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-10-04 _Entry.Accession_date 2012-10-04 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Yijin Tang . . . 18762 2 Zhi Liu . . . 18762 3 Shuang Ding . . . 18762 4 Chin Lin . H. . 18762 5 Yuqin Cai . . . 18762 6 Fabian Rodriguez . A. . 18762 7 Jane Sayer . M. . 18762 8 Donald Jerina . M. . 18762 9 Shantu Amin . . . 18762 10 Suse Broyde . . . 18762 11 Nicholas Geacintov . E. . 18762 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' . 18762 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID '14R (+)-trans-anti-DB[a,l]P-N2-dG' . 18762 'DNA adduct' . 18762 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18762 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 154 18762 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2013-02-18 2012-10-04 update BMRB 'update entry citation' 18762 1 . . 2012-11-20 2012-10-04 original author 'original release' 18762 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LZK 'BMRB Entry Tracking System' 18762 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18762 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23121427 _Citation.Full_citation . _Citation.Title 'Nuclear Magnetic Resonance Solution Structure of an N(2)-Guanine DNA Adduct Derived from the Potent Tumorigen Dibenzo[a,l]pyrene: Intercalation from the Minor Groove with Ruptured Watson-Crick Base Pairing.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 51 _Citation.Journal_issue 48 _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 9751 _Citation.Page_last 9762 _Citation.Year 2012 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Yijin Tang . . . 18762 1 2 Zhi Liu . . . 18762 1 3 Shuang Ding . . . 18762 1 4 Chin Lin . H. . 18762 1 5 Yuqin Cai . . . 18762 1 6 Fabian Rodriguez . A. . 18762 1 7 Jane Sayer . M. . 18762 1 8 Donald Jerina . M. . 18762 1 9 Shantu Amin . . . 18762 1 10 Suse Broyde . . . 18762 1 11 Nicholas Geacintov . E. . 18762 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18762 _Assembly.ID 1 _Assembly.Name 'N2-guanine DNA adduct derived from the potent tumorigen dibenzo[a,l]pyrene' _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 . _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*CP*AP*TP*CP*GP*CP*TP*AP*CP*C)-3')' 1 $entity_1 A . yes native no no . . . 18762 1 2 'DNA (5'-D(*GP*GP*TP*AP*GP*CP*GP*AP*TP*GP*G)-3')' 2 $entity_2 B . yes native no no . . . 18762 1 3 '1,3-DIAMINOBENZYL PHENYLALANINE' 3 $entity_DBP C . yes native no no . . . 18762 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 18762 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DNA_(5'-D(*CP*CP*AP*TP*CP*GP*CP*TP*AP*CP*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 CCATCGCTACC _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'C14 ATOM OF DB[a,l]P LINKED TO N2 ATOM OF DG6' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 11 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3254.165 _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 . 18762 1 2 . DC . 18762 1 3 . DA . 18762 1 4 . DT . 18762 1 5 . DC . 18762 1 6 . DG . 18762 1 7 . DC . 18762 1 8 . DT . 18762 1 9 . DA . 18762 1 10 . DC . 18762 1 11 . DC . 18762 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 18762 1 . DC 2 2 18762 1 . DA 3 3 18762 1 . DT 4 4 18762 1 . DC 5 5 18762 1 . DG 6 6 18762 1 . DC 7 7 18762 1 . DT 8 8 18762 1 . DA 9 9 18762 1 . DC 10 10 18762 1 . DC 11 11 18762 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 18762 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name DNA_(5'-D(*GP*GP*TP*AP*GP*CP*GP*AP*TP*GP*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 GGTAGCGATGG _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 11 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3454.286 _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 12 DG . 18762 2 2 13 DG . 18762 2 3 14 DT . 18762 2 4 15 DA . 18762 2 5 16 DG . 18762 2 6 17 DC . 18762 2 7 18 DG . 18762 2 8 19 DA . 18762 2 9 20 DT . 18762 2 10 21 DG . 18762 2 11 22 DG . 18762 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 18762 2 . DG 2 2 18762 2 . DT 3 3 18762 2 . DA 4 4 18762 2 . DG 5 5 18762 2 . DC 6 6 18762 2 . DG 7 7 18762 2 . DA 8 8 18762 2 . DT 9 9 18762 2 . DG 10 10 18762 2 . DG 11 11 18762 2 stop_ save_ save_entity_DBP _Entity.Sf_category entity _Entity.Sf_framecode entity_DBP _Entity.Entry_ID 18762 _Entity.ID 3 _Entity.BMRB_code DBP _Entity.Name '1,3-DIAMINOBENZYL PHENYLALANINE' _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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID DBP _Entity.Nonpolymer_comp_label $chem_comp_DBP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _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 122.168 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID '1,3-DIAMINOBENZYL PHENYLALANINE' BMRB 18762 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID '1,3-DIAMINOBENZYL PHENYLALANINE' BMRB 18762 3 DBP 'Three letter code' 18762 3 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 DBP $chem_comp_DBP 18762 3 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 DBP CB 18762 3 2 1 DBP CD1 18762 3 3 1 DBP CD2 18762 3 4 1 DBP CE1 18762 3 5 1 DBP CE2 18762 3 6 1 DBP CG 18762 3 7 1 DBP CZ 18762 3 8 1 DBP HB11 18762 3 9 1 DBP HB21 18762 3 10 1 DBP HC11 18762 3 11 1 DBP HC21 18762 3 12 1 DBP HCZ1 18762 3 13 1 DBP HD11 18762 3 14 1 DBP HE21 18762 3 15 1 DBP HE22 18762 3 16 1 DBP HN1 18762 3 17 1 DBP HN21 18762 3 18 1 DBP N 18762 3 19 1 DBP NE2 18762 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 18762 _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 $entity_1 . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18762 1 2 2 $entity_2 . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18762 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 18762 _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 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18762 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18762 1 3 3 $entity_DBP . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18762 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DBP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DBP _Chem_comp.Entry_ID 18762 _Chem_comp.ID DBP _Chem_comp.Provenance PDB _Chem_comp.Name '1,3-DIAMINOBENZYL PHENYLALANINE' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code DBP _Chem_comp.PDB_code DBP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code DBP _Chem_comp.Number_atoms_all 19 _Chem_comp.Number_atoms_nh 9 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C7H10N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,5,8-9H2 _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 'C7 H10 N2' _Chem_comp.Formula_weight 122.168 _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 1A85 _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 c1cc(cc(c1)N)CN SMILES 'OpenEye OEToolkits' 1.5.0 18762 DBP c1cc(cc(c1)N)CN SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18762 DBP InChI=1S/C7H10N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,5,8-9H2 InChI InChI 1.03 18762 DBP NCc1cccc(N)c1 SMILES CACTVS 3.341 18762 DBP NCc1cccc(N)c1 SMILES_CANONICAL CACTVS 3.341 18762 DBP NCc1cc(N)ccc1 SMILES ACDLabs 10.04 18762 DBP ZDBWYUOUYNQZBM-UHFFFAOYSA-N InChIKey InChI 1.03 18762 DBP 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-(aminomethyl)aniline 'SYSTEMATIC NAME' ACDLabs 10.04 18762 DBP 3-(aminomethyl)aniline 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18762 DBP 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 N N N N . N . . N 0 . . . 1 no no . . . . 27.292 . 58.069 . 50.374 . 0.632 -0.719 2.901 1 . 18762 DBP CB CB CB CB . C . . N 0 . . . 1 no no . . . . 26.143 . 57.342 . 49.848 . 0.372 0.559 2.226 2 . 18762 DBP CG CG CG CG . C . . N 0 . . . 1 yes no . . . . 26.056 . 55.924 . 49.388 . -0.065 0.299 0.808 3 . 18762 DBP CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 yes no . . . . 26.846 . 54.916 . 49.995 . -1.408 0.138 0.519 4 . 18762 DBP CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 yes no . . . . 26.685 . 53.572 . 49.681 . -1.814 -0.100 -0.780 5 . 18762 DBP CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 yes no . . . . 25.111 . 55.557 . 48.427 . 0.873 0.228 -0.201 6 . 18762 DBP CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 yes no . . . . 24.948 . 54.209 . 48.114 . 0.469 -0.017 -1.507 7 . 18762 DBP CZ CZ CZ CZ . C . . N 0 . . . 1 yes no . . . . 25.730 . 53.213 . 48.724 . -0.880 -0.179 -1.794 8 . 18762 DBP NE2 NE2 NE2 NE2 . N . . N 0 . . . 1 no no . . . . 23.980 . 53.909 . 47.273 . 1.416 -0.095 -2.530 9 . 18762 DBP HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 26.988 . 58.943 . 50.753 . -0.254 -1.194 2.974 10 . 18762 DBP HN21 HN21 HN21 1HN2 . H . . N 0 . . . 0 no no . . . . 27.947 . 58.235 . 49.637 . 0.921 -0.497 3.842 11 . 18762 DBP HB11 HB11 HB11 1HB1 . H . . N 0 . . . 0 no no . . . . 26.061 . 57.841 . 48.871 . -0.413 1.096 2.757 12 . 18762 DBP HB21 HB21 HB21 1HB2 . H . . N 0 . . . 0 no no . . . . 25.414 . 57.388 . 50.671 . 1.283 1.159 2.221 13 . 18762 DBP HD11 HD11 HD11 1HD1 . H . . N 0 . . . 0 no no . . . . 27.593 . 55.200 . 50.721 . -2.141 0.199 1.310 14 . 18762 DBP HC11 HC11 HC11 1HC1 . H . . N 0 . . . 0 no no . . . . 27.286 . 52.818 . 50.167 . -2.864 -0.226 -1.003 15 . 18762 DBP HC21 HC21 HC21 1HC2 . H . . N 0 . . . 0 no no . . . . 24.514 . 56.309 . 47.933 . 1.921 0.354 0.025 16 . 18762 DBP HCZ1 HCZ1 HCZ1 1HCZ . H . . N 0 . . . 0 no no . . . . 25.594 . 52.176 . 48.455 . -1.198 -0.366 -2.809 17 . 18762 DBP HE21 HE21 HE21 1HE2 . H . . N 0 . . . 0 no no . . . . 23.904 . 54.628 . 46.582 . 1.132 -0.263 -3.442 18 . 18762 DBP HE22 HE22 HE22 2HE2 . H . . N 0 . . . 0 no no . . . . 23.116 . 53.833 . 47.771 . 2.358 0.017 -2.329 19 . 18762 DBP 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 N CB no N 1 . 18762 DBP 2 . SING N HN1 no N 2 . 18762 DBP 3 . SING N HN21 no N 3 . 18762 DBP 4 . SING CB CG no N 4 . 18762 DBP 5 . SING CB HB11 no N 5 . 18762 DBP 6 . SING CB HB21 no N 6 . 18762 DBP 7 . DOUB CG CD1 yes N 7 . 18762 DBP 8 . SING CG CD2 yes N 8 . 18762 DBP 9 . SING CD1 CE1 yes N 9 . 18762 DBP 10 . SING CD1 HD11 no N 10 . 18762 DBP 11 . DOUB CE1 CZ yes N 11 . 18762 DBP 12 . SING CE1 HC11 no N 12 . 18762 DBP 13 . DOUB CD2 CE2 yes N 13 . 18762 DBP 14 . SING CD2 HC21 no N 14 . 18762 DBP 15 . SING CE2 CZ yes N 15 . 18762 DBP 16 . SING CE2 NE2 no N 16 . 18762 DBP 17 . SING CZ HCZ1 no N 17 . 18762 DBP 18 . SING NE2 HE21 no N 18 . 18762 DBP 19 . SING NE2 HE22 no N 19 . 18762 DBP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18762 _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 duplex' 'natural abundance' 1 $assembly . . . . 1.5 . . mM . . . . 18762 1 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 18762 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 18762 1 4 DSS 'natural abundance' . . . . . . 25 . . nM . . . . 18762 1 5 D2O 'natural abundance' . . . . . . 100 . . % . . . . 18762 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 18762 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'DNA duplex' 'natural abundance' 1 $assembly . . . . 1.5 . . mM . . . . 18762 2 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 18762 2 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 18762 2 4 DSS 'natural abundance' . . . . . . 25 . . nM . . . . 18762 2 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18762 2 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18762 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 18762 _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 pH 6.8 . pH 18762 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18762 _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' . . 18762 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18762 1 processing 18762 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18762 _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 . . 18762 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18762 2 'data analysis' 18762 2 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 18762 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18762 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 500 . . . 18762 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 18762 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18762 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18762 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18762 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_Chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode Chemical_shift_referencing _Chem_shift_reference.Entry_ID 18762 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18762 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 18762 _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_referencing _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' . . . 18762 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 5.932 . . . . . . A 1 DC H1' . 18762 1 2 . 1 1 1 1 DC H2' H 1 2.072 . . . . . . A 1 DC H2' . 18762 1 3 . 1 1 1 1 DC H2'' H 1 2.491 . . . . . . A 1 DC H2'' . 18762 1 4 . 1 1 1 1 DC H3' H 1 4.635 . . . . . . A 1 DC H3' . 18762 1 5 . 1 1 1 1 DC H4' H 1 4.093 . . . . . . A 1 DC H4' . 18762 1 6 . 1 1 1 1 DC H5 H 1 5.908 . . . . . . A 1 DC H5 . 18762 1 7 . 1 1 1 1 DC H5' H 1 3.738 . . . . . . A 1 DC H5' . 18762 1 8 . 1 1 1 1 DC H6 H 1 7.730 . . . . . . A 1 DC H6 . 18762 1 9 . 1 1 2 2 DC H1' H 1 5.390 . . . . . . A 2 DC H1' . 18762 1 10 . 1 1 2 2 DC H2' H 1 2.179 . . . . . . A 2 DC H2' . 18762 1 11 . 1 1 2 2 DC H2'' H 1 2.420 . . . . . . A 2 DC H2'' . 18762 1 12 . 1 1 2 2 DC H4' H 1 4.113 . . . . . . A 2 DC H4' . 18762 1 13 . 1 1 2 2 DC H5 H 1 5.673 . . . . . . A 2 DC H5 . 18762 1 14 . 1 1 2 2 DC H6 H 1 7.594 . . . . . . A 2 DC H6 . 18762 1 15 . 1 1 3 3 DA H1' H 1 6.292 . . . . . . A 3 DA H1' . 18762 1 16 . 1 1 3 3 DA H2 H 1 7.736 . . . . . . A 3 DA H2 . 18762 1 17 . 1 1 3 3 DA H2' H 1 2.734 . . . . . . A 3 DA H2' . 18762 1 18 . 1 1 3 3 DA H2'' H 1 2.940 . . . . . . A 3 DA H2'' . 18762 1 19 . 1 1 3 3 DA H3' H 1 5.026 . . . . . . A 3 DA H3' . 18762 1 20 . 1 1 3 3 DA H4' H 1 4.443 . . . . . . A 3 DA H4' . 18762 1 21 . 1 1 3 3 DA H5' H 1 4.147 . . . . . . A 3 DA H5' . 18762 1 22 . 1 1 3 3 DA H5'' H 1 4.077 . . . . . . A 3 DA H5'' . 18762 1 23 . 1 1 3 3 DA H8 H 1 8.354 . . . . . . A 3 DA H8 . 18762 1 24 . 1 1 4 4 DT H1' H 1 5.843 . . . . . . A 4 DT H1' . 18762 1 25 . 1 1 4 4 DT H2' H 1 1.962 . . . . . . A 4 DT H2' . 18762 1 26 . 1 1 4 4 DT H2'' H 1 2.404 . . . . . . A 4 DT H2'' . 18762 1 27 . 1 1 4 4 DT H6 H 1 7.102 . . . . . . A 4 DT H6 . 18762 1 28 . 1 1 4 4 DT H71 H 1 1.302 . . . . . . A 4 DT H7 . 18762 1 29 . 1 1 4 4 DT H72 H 1 1.302 . . . . . . A 4 DT H7 . 18762 1 30 . 1 1 4 4 DT H73 H 1 1.302 . . . . . . A 4 DT H7 . 18762 1 31 . 1 1 5 5 DC H1' H 1 5.630 . . . . . . A 5 DC H1' . 18762 1 32 . 1 1 5 5 DC H2' H 1 1.567 . . . . . . A 5 DC H2' . 18762 1 33 . 1 1 5 5 DC H2'' H 1 2.205 . . . . . . A 5 DC H2'' . 18762 1 34 . 1 1 5 5 DC H5 H 1 5.425 . . . . . . A 5 DC H5 . 18762 1 35 . 1 1 5 5 DC H6 H 1 7.213 . . . . . . A 5 DC H6 . 18762 1 36 . 1 1 6 6 DG H1' H 1 6.095 . . . . . . A 6 DG H1' . 18762 1 37 . 1 1 6 6 DG H2'' H 1 2.825 . . . . . . A 6 DG H2'' . 18762 1 38 . 1 1 6 6 DG H8 H 1 8.038 . . . . . . A 6 DG H8 . 18762 1 39 . 1 1 7 7 DC H1' H 1 5.723 . . . . . . A 7 DC H1' . 18762 1 40 . 1 1 7 7 DC H2' H 1 2.112 . . . . . . A 7 DC H2' . 18762 1 41 . 1 1 7 7 DC H2'' H 1 2.352 . . . . . . A 7 DC H2'' . 18762 1 42 . 1 1 7 7 DC H3' H 1 4.694 . . . . . . A 7 DC H3' . 18762 1 43 . 1 1 7 7 DC H4' H 1 4.292 . . . . . . A 7 DC H4' . 18762 1 44 . 1 1 7 7 DC H6 H 1 7.553 . . . . . . A 7 DC H6 . 18762 1 45 . 1 1 8 8 DT H1' H 1 5.482 . . . . . . A 8 DT H1' . 18762 1 46 . 1 1 8 8 DT H2' H 1 2.065 . . . . . . A 8 DT H2' . 18762 1 47 . 1 1 8 8 DT H2'' H 1 2.399 . . . . . . A 8 DT H2'' . 18762 1 48 . 1 1 8 8 DT H6 H 1 7.297 . . . . . . A 8 DT H6 . 18762 1 49 . 1 1 8 8 DT H71 H 1 1.492 . . . . . . A 8 DT H7 . 18762 1 50 . 1 1 8 8 DT H72 H 1 1.492 . . . . . . A 8 DT H7 . 18762 1 51 . 1 1 8 8 DT H73 H 1 1.492 . . . . . . A 8 DT H7 . 18762 1 52 . 1 1 9 9 DA H1' H 1 6.181 . . . . . . A 9 DA H1' . 18762 1 53 . 1 1 9 9 DA H2 H 1 7.423 . . . . . . A 9 DA H2 . 18762 1 54 . 1 1 9 9 DA H2' H 1 2.699 . . . . . . A 9 DA H2' . 18762 1 55 . 1 1 9 9 DA H2'' H 1 2.847 . . . . . . A 9 DA H2'' . 18762 1 56 . 1 1 9 9 DA H3' H 1 5.025 . . . . . . A 9 DA H3' . 18762 1 57 . 1 1 9 9 DA H4' H 1 4.409 . . . . . . A 9 DA H4' . 18762 1 58 . 1 1 9 9 DA H5' H 1 4.142 . . . . . . A 9 DA H5' . 18762 1 59 . 1 1 9 9 DA H5'' H 1 4.057 . . . . . . A 9 DA H5'' . 18762 1 60 . 1 1 9 9 DA H8 H 1 8.259 . . . . . . A 9 DA H8 . 18762 1 61 . 1 1 10 10 DC H1' H 1 5.881 . . . . . . A 10 DC H1' . 18762 1 62 . 1 1 10 10 DC H2' H 1 2.023 . . . . . . A 10 DC H2' . 18762 1 63 . 1 1 10 10 DC H2'' H 1 2.376 . . . . . . A 10 DC H2'' . 18762 1 64 . 1 1 10 10 DC H3' H 1 4.739 . . . . . . A 10 DC H3' . 18762 1 65 . 1 1 10 10 DC H4' H 1 4.137 . . . . . . A 10 DC H4' . 18762 1 66 . 1 1 10 10 DC H5 H 1 5.330 . . . . . . A 10 DC H5 . 18762 1 67 . 1 1 10 10 DC H6 H 1 7.314 . . . . . . A 10 DC H6 . 18762 1 68 . 1 1 11 11 DC H1' H 1 6.160 . . . . . . A 11 DC H1' . 18762 1 69 . 1 1 11 11 DC H2'' H 1 2.215 . . . . . . A 11 DC H2'' . 18762 1 70 . 1 1 11 11 DC H3' H 1 4.510 . . . . . . A 11 DC H3' . 18762 1 71 . 1 1 11 11 DC H4' H 1 3.988 . . . . . . A 11 DC H4' . 18762 1 72 . 1 1 11 11 DC H5 H 1 5.636 . . . . . . A 11 DC H5 . 18762 1 73 . 1 1 11 11 DC H6 H 1 7.565 . . . . . . A 11 DC H6 . 18762 1 74 . 2 2 1 1 DG H1' H 1 5.666 . . . . . . B 12 DG H1' . 18762 1 75 . 2 2 1 1 DG H2' H 1 2.568 . . . . . . B 12 DG H2' . 18762 1 76 . 2 2 1 1 DG H2'' H 1 2.679 . . . . . . B 12 DG H2'' . 18762 1 77 . 2 2 1 1 DG H3' H 1 4.788 . . . . . . B 12 DG H3' . 18762 1 78 . 2 2 1 1 DG H4' H 1 4.159 . . . . . . B 12 DG H4' . 18762 1 79 . 2 2 1 1 DG H5' H 1 3.664 . . . . . . B 12 DG H5' . 18762 1 80 . 2 2 1 1 DG H8 H 1 7.858 . . . . . . B 12 DG H8 . 18762 1 81 . 2 2 2 2 DG H1' H 1 5.971 . . . . . . B 13 DG H1' . 18762 1 82 . 2 2 2 2 DG H2' H 1 2.601 . . . . . . B 13 DG H2' . 18762 1 83 . 2 2 2 2 DG H2'' H 1 2.749 . . . . . . B 13 DG H2'' . 18762 1 84 . 2 2 2 2 DG H3' H 1 4.949 . . . . . . B 13 DG H3' . 18762 1 85 . 2 2 2 2 DG H4' H 1 4.368 . . . . . . B 13 DG H4' . 18762 1 86 . 2 2 2 2 DG H8 H 1 7.798 . . . . . . B 13 DG H8 . 18762 1 87 . 2 2 3 3 DT H1' H 1 5.543 . . . . . . B 14 DT H1' . 18762 1 88 . 2 2 3 3 DT H2' H 1 2.019 . . . . . . B 14 DT H2' . 18762 1 89 . 2 2 3 3 DT H2'' H 1 2.303 . . . . . . B 14 DT H2'' . 18762 1 90 . 2 2 3 3 DT H6 H 1 7.205 . . . . . . B 14 DT H6 . 18762 1 91 . 2 2 3 3 DT H71 H 1 1.358 . . . . . . B 14 DT H7 . 18762 1 92 . 2 2 3 3 DT H72 H 1 1.358 . . . . . . B 14 DT H7 . 18762 1 93 . 2 2 3 3 DT H73 H 1 1.358 . . . . . . B 14 DT H7 . 18762 1 94 . 2 2 4 4 DA H1' H 1 5.991 . . . . . . B 15 DA H1' . 18762 1 95 . 2 2 4 4 DA H2' H 1 2.569 . . . . . . B 15 DA H2' . 18762 1 96 . 2 2 4 4 DA H2'' H 1 2.842 . . . . . . B 15 DA H2'' . 18762 1 97 . 2 2 4 4 DA H3' H 1 5.045 . . . . . . B 15 DA H3' . 18762 1 98 . 2 2 4 4 DA H4' H 1 4.359 . . . . . . B 15 DA H4' . 18762 1 99 . 2 2 4 4 DA H8 H 1 7.977 . . . . . . B 15 DA H8 . 18762 1 100 . 2 2 5 5 DG H1' H 1 5.768 . . . . . . B 16 DG H1' . 18762 1 101 . 2 2 5 5 DG H2' H 1 2.705 . . . . . . B 16 DG H2' . 18762 1 102 . 2 2 5 5 DG H2'' H 1 2.865 . . . . . . B 16 DG H2'' . 18762 1 103 . 2 2 5 5 DG H3' H 1 5.118 . . . . . . B 16 DG H3' . 18762 1 104 . 2 2 5 5 DG H4' H 1 4.377 . . . . . . B 16 DG H4' . 18762 1 105 . 2 2 5 5 DG H8 H 1 7.658 . . . . . . B 16 DG H8 . 18762 1 106 . 2 2 6 6 DC H2' H 1 1.456 . . . . . . B 17 DC H2' . 18762 1 107 . 2 2 6 6 DC H2'' H 1 1.846 . . . . . . B 17 DC H2'' . 18762 1 108 . 2 2 6 6 DC H5 H 1 5.139 . . . . . . B 17 DC H5 . 18762 1 109 . 2 2 6 6 DC H6 H 1 6.860 . . . . . . B 17 DC H6 . 18762 1 110 . 2 2 7 7 DG H1' H 1 5.549 . . . . . . B 18 DG H1' . 18762 1 111 . 2 2 7 7 DG H2' H 1 2.666 . . . . . . B 18 DG H2' . 18762 1 112 . 2 2 7 7 DG H2'' H 1 2.757 . . . . . . B 18 DG H2'' . 18762 1 113 . 2 2 7 7 DG H8 H 1 7.709 . . . . . . B 18 DG H8 . 18762 1 114 . 2 2 8 8 DA H1' H 1 6.191 . . . . . . B 19 DA H1' . 18762 1 115 . 2 2 8 8 DA H2 H 1 7.700 . . . . . . B 19 DA H2 . 18762 1 116 . 2 2 8 8 DA H2' H 1 2.575 . . . . . . B 19 DA H2' . 18762 1 117 . 2 2 8 8 DA H2'' H 1 2.884 . . . . . . B 19 DA H2'' . 18762 1 118 . 2 2 8 8 DA H3' H 1 5.025 . . . . . . B 19 DA H3' . 18762 1 119 . 2 2 8 8 DA H4' H 1 4.456 . . . . . . B 19 DA H4' . 18762 1 120 . 2 2 8 8 DA H8 H 1 8.184 . . . . . . B 19 DA H8 . 18762 1 121 . 2 2 9 9 DT H1' H 1 5.616 . . . . . . B 20 DT H1' . 18762 1 122 . 2 2 9 9 DT H2' H 1 1.780 . . . . . . B 20 DT H2' . 18762 1 123 . 2 2 9 9 DT H2'' H 1 2.164 . . . . . . B 20 DT H2'' . 18762 1 124 . 2 2 9 9 DT H3' H 1 4.803 . . . . . . B 20 DT H3' . 18762 1 125 . 2 2 9 9 DT H4' H 1 4.083 . . . . . . B 20 DT H4' . 18762 1 126 . 2 2 9 9 DT H6 H 1 7.044 . . . . . . B 20 DT H6 . 18762 1 127 . 2 2 9 9 DT H71 H 1 1.377 . . . . . . B 20 DT H7 . 18762 1 128 . 2 2 9 9 DT H72 H 1 1.377 . . . . . . B 20 DT H7 . 18762 1 129 . 2 2 9 9 DT H73 H 1 1.377 . . . . . . B 20 DT H7 . 18762 1 130 . 2 2 10 10 DG H1' H 1 5.600 . . . . . . B 21 DG H1' . 18762 1 131 . 2 2 10 10 DG H2' H 1 2.615 . . . . . . B 21 DG H2' . 18762 1 132 . 2 2 10 10 DG H2'' H 1 2.674 . . . . . . B 21 DG H2'' . 18762 1 133 . 2 2 10 10 DG H4' H 1 4.314 . . . . . . B 21 DG H4' . 18762 1 134 . 2 2 10 10 DG H8 H 1 7.790 . . . . . . B 21 DG H8 . 18762 1 135 . 2 2 11 11 DG H1' H 1 6.120 . . . . . . B 22 DG H1' . 18762 1 136 . 2 2 11 11 DG H2' H 1 2.324 . . . . . . B 22 DG H2' . 18762 1 137 . 2 2 11 11 DG H2'' H 1 2.490 . . . . . . B 22 DG H2'' . 18762 1 138 . 2 2 11 11 DG H3' H 1 4.626 . . . . . . B 22 DG H3' . 18762 1 139 . 2 2 11 11 DG H4' H 1 4.194 . . . . . . B 22 DG H4' . 18762 1 140 . 2 2 11 11 DG H8 H 1 7.773 . . . . . . B 22 DG H8 . 18762 1 141 . 3 3 1 1 DBP H1 H 1 7.809 . . . . . . . 101 14L H1 . 18762 1 142 . 3 3 1 1 DBP H10 H 1 7.940 . . . . . . . 101 14L H10 . 18762 1 143 . 3 3 1 1 DBP H11 H 1 3.797 . . . . . . . 101 14L H11 . 18762 1 144 . 3 3 1 1 DBP H12 H 1 5.101 . . . . . . . 101 14L H12 . 18762 1 145 . 3 3 1 1 DBP H13 H 1 4.164 . . . . . . . 101 14L H13 . 18762 1 146 . 3 3 1 1 DBP H14 H 1 6.483 . . . . . . . 101 14L H14 . 18762 1 147 . 3 3 1 1 DBP H2 H 1 6.376 . . . . . . . 101 14L H2 . 18762 1 148 . 3 3 1 1 DBP H3 H 1 6.767 . . . . . . . 101 14L H3 . 18762 1 149 . 3 3 1 1 DBP H4 H 1 7.807 . . . . . . . 101 14L H4 . 18762 1 150 . 3 3 1 1 DBP H5 H 1 8.042 . . . . . . . 101 14L H5 . 18762 1 151 . 3 3 1 1 DBP H6 H 1 7.306 . . . . . . . 101 14L H6 . 18762 1 152 . 3 3 1 1 DBP H7 H 1 7.345 . . . . . . . 101 14L H7 . 18762 1 153 . 3 3 1 1 DBP H8 H 1 7.098 . . . . . . . 101 14L H8 . 18762 1 154 . 3 3 1 1 DBP H9 H 1 7.256 . . . . . . . 101 14L H9 . 18762 1 stop_ save_