data_30907 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30907 _Entry.Title ; Solution Structure of Berberine Bound to a dGMP Fill-in G-Quadruplex in the PDGFR-b Promoter ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-05-12 _Entry.Accession_date 2021-05-12 _Entry.Last_release_date 2021-06-18 _Entry.Original_release_date 2021-06-18 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 K. Wang K. B. . . 30907 2 J. Dickerhoff J. . . . 30907 3 D. Yang D. . . . 30907 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 30907 G-quadruplex . 30907 'Guanine metabolite' . 30907 promoter . 30907 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30907 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 194 30907 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2022-04-11 2021-05-12 update BMRB 'update entry citation' 30907 1 . . 2021-10-13 2021-05-12 original author 'original release' 30907 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7MSV 'BMRB Entry Tracking System' 30907 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30907 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34586799 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Solution Structure of Ternary Complex of Berberine Bound to a dGMP-Fill-In Vacancy G-Quadruplex Formed in the PDGFR-beta Promoter ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full 'Journal of the American Chemical Society' _Citation.Journal_volume 143 _Citation.Journal_issue 40 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-5126 _Citation.Journal_CSD 0353 _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 16549 _Citation.Page_last 16555 _Citation.Year 2021 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 K. Wang K. B. . . 30907 1 2 J. Dickerhoff J. . . . 30907 1 3 D. Yang D. . . . 30907 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30907 _Assembly.ID 1 _Assembly.Name "DNA (5'-D(*(DA5)P*AP*GP*GP*GP*AP*GP*GP*GP*CP*GP*GP*CP*GP*GP*GP*AP*CP*(DA3)P*(DGP)*(BER)*(BER))-3')" _Assembly.BMRB_code . _Assembly.Number_of_components . _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 unit_1 1 $entity_1 A A yes . . . . . . 30907 1 2 unit_2 2 $entity_DGP B B no . . . . . . 30907 1 3 unit_3 3 $entity_BER C C no . . . . . . 30907 1 4 unit_4 3 $entity_BER D D no . . . . . . 30907 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30907 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; AAGGGAGGGCGGCGGGACA ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 19 _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 6009.886 _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 . DA . 30907 1 2 . DA . 30907 1 3 . DG . 30907 1 4 . DG . 30907 1 5 . DG . 30907 1 6 . DA . 30907 1 7 . DG . 30907 1 8 . DG . 30907 1 9 . DG . 30907 1 10 . DC . 30907 1 11 . DG . 30907 1 12 . DG . 30907 1 13 . DC . 30907 1 14 . DG . 30907 1 15 . DG . 30907 1 16 . DG . 30907 1 17 . DA . 30907 1 18 . DC . 30907 1 19 . DA . 30907 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 . DA 1 1 30907 1 . DA 2 2 30907 1 . DG 3 3 30907 1 . DG 4 4 30907 1 . DG 5 5 30907 1 . DA 6 6 30907 1 . DG 7 7 30907 1 . DG 8 8 30907 1 . DG 9 9 30907 1 . DC 10 10 30907 1 . DG 11 11 30907 1 . DG 12 12 30907 1 . DC 13 13 30907 1 . DG 14 14 30907 1 . DG 15 15 30907 1 . DG 16 16 30907 1 . DA 17 17 30907 1 . DC 18 18 30907 1 . DA 19 19 30907 1 stop_ save_ save_entity_DGP _Entity.Sf_category entity _Entity.Sf_framecode entity_DGP _Entity.Entry_ID 30907 _Entity.ID 2 _Entity.BMRB_code DGP _Entity.Name entity_DGP _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 DGP _Entity.Nonpolymer_comp_label $chem_comp_DGP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 347.221 _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 2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE BMRB 30907 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE BMRB 30907 2 DGP 'Three letter code' 30907 2 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 DGP $chem_comp_DGP 30907 2 stop_ save_ save_entity_BER _Entity.Sf_category entity _Entity.Sf_framecode entity_BER _Entity.Entry_ID 30907 _Entity.ID 3 _Entity.BMRB_code BER _Entity.Name entity_BER _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 BER _Entity.Nonpolymer_comp_label $chem_comp_BER _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 336.361 _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 BERBERINE BMRB 30907 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID BERBERINE BMRB 30907 3 BER 'Three letter code' 30907 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 BER $chem_comp_BER 30907 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 30907 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 30907 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 30907 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30907 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DGP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DGP _Chem_comp.Entry_ID 30907 _Chem_comp.ID DGP _Chem_comp.Provenance PDB _Chem_comp.Name 2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code DGP _Chem_comp.PDB_code DGP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces DCG _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code DGP _Chem_comp.Number_atoms_all 37 _Chem_comp.Number_atoms_nh 23 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1 ; _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID DG _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 no _Chem_comp.Formula 'C10 H14 N5 O7 P' _Chem_comp.Formula_weight 347.221 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1 ; InChI InChI 1.03 30907 DGP LTFMZDNNPPEQNG-KVQBGUIXSA-N InChIKey InChI 1.03 30907 DGP NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3 SMILES_CANONICAL CACTVS 3.370 30907 DGP NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3 SMILES CACTVS 3.370 30907 DGP O=P(O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O SMILES ACDLabs 12.01 30907 DGP c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 1.7.0 30907 DGP c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N=C(NC2=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 30907 DGP stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID "2'-deoxy-5'-guanylic acid" 'SYSTEMATIC NAME' ACDLabs 12.01 30907 DGP '[(2R,3S,5R)-5-(2-azanyl-6-oxo-1H-purin-9-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 30907 DGP stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID P P P P . P . . N 0 . . . 1 N N . . . . 47.712 . 3.277 . 6.013 . -5.025 -0.790 0.346 1 . 30907 DGP OP1 OP1 OP1 O1P . O . . N 0 . . . 1 N N . . . . 48.568 . 2.714 . 7.146 . -6.036 0.152 -0.184 2 . 30907 DGP OP2 OP2 OP2 O2P . O . . N 0 . . . 1 N N . . . . 46.675 . 2.318 . 5.637 . -5.526 -1.375 1.760 3 . 30907 DGP OP3 OP3 OP3 O3P . O . . N 0 . . . 1 N Y . . . . 47.145 . 4.706 . 6.410 . -4.821 -2.001 -0.695 4 . 30907 DGP O5' O5' O5' O5' . O . . N 0 . . . 1 N N . . . . 48.694 . 3.629 . 4.865 . -3.627 -0.017 0.550 5 . 30907 DGP C5' C5' C5' C5' . C . . N 0 . . . 1 N N . . . . 50.013 . 4.115 . 4.980 . -2.976 0.703 -0.498 6 . 30907 DGP C4' C4' C4' C4' . C . . R 0 . . . 1 N N . . . . 50.720 . 3.618 . 3.739 . -1.678 1.314 0.033 7 . 30907 DGP O4' O4' O4' O4' . O . . N 0 . . . 1 N N . . . . 51.973 . 4.220 . 3.532 . -0.730 0.278 0.372 8 . 30907 DGP C3' C3' C3' C3' . C . . S 0 . . . 1 N N . . . . 50.750 . 2.213 . 3.301 . -0.955 2.114 -1.081 9 . 30907 DGP O3' O3' O3' O3' . O . . N 0 . . . 1 N N . . . . 50.023 . 1.972 . 2.080 . -1.444 3.455 -1.145 10 . 30907 DGP C2' C2' C2' C2' . C . . N 0 . . . 1 N N . . . . 52.232 . 1.935 . 3.101 . 0.516 2.084 -0.600 11 . 30907 DGP C1' C1' C1' C1' . C . . R 0 . . . 1 N N . . . . 52.787 . 3.365 . 2.795 . 0.573 0.883 0.365 12 . 30907 DGP N9 N9 N9 N9 . N . . N 0 . . . 1 Y N . . . . 54.239 . 3.510 . 2.987 . 1.569 -0.084 -0.103 13 . 30907 DGP C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 55.117 . 3.925 . 1.994 . 1.328 -1.176 -0.886 14 . 30907 DGP N7 N7 N7 N7 . N . . N 0 . . . 1 Y N . . . . 56.359 . 3.867 . 2.330 . 2.440 -1.813 -1.109 15 . 30907 DGP C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 56.337 . 3.298 . 3.602 . 3.457 -1.171 -0.485 16 . 30907 DGP C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 57.429 . 3.015 . 4.485 . 4.850 -1.400 -0.380 17 . 30907 DGP O6 O6 O6 O6 . O . . N 0 . . . 1 N N . . . . 58.624 . 3.119 . 4.261 . 5.369 -2.356 -0.930 18 . 30907 DGP N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . 56.961 . 2.523 . 5.697 . 5.590 -0.532 0.345 19 . 30907 DGP C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 55.631 . 2.328 . 6.020 . 4.999 0.534 0.955 20 . 30907 DGP N2 N2 N2 N2 . N . . N 0 . . . 1 N N . . . . 55.416 . 1.806 . 7.211 . 5.776 1.399 1.684 21 . 30907 DGP N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . 54.611 . 2.605 . 5.221 . 3.707 0.758 0.865 22 . 30907 DGP C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 55.044 . 3.089 . 4.011 . 2.911 -0.056 0.161 23 . 30907 DGP HOP2 HOP2 HOP2 HOP2 . H . . N 0 . . . 0 N N . . . . 46.750 . 1.541 . 6.178 . -6.364 -1.854 1.712 24 . 30907 DGP HOP3 HOP3 HOP3 HOP3 . H . . N 0 . . . 0 N Y . . . . 47.449 . 4.937 . 7.280 . -4.171 -2.658 -0.411 25 . 30907 DGP H5' H5' H5' H5'1 . H . . N 0 . . . 1 N N . . . . 50.026 . 5.214 . 5.028 . -2.749 0.024 -1.319 26 . 30907 DGP H5'' H5'' H5'' H5'2 . H . . N 0 . . . 0 N N . . . . 50.497 . 3.731 . 5.890 . -3.632 1.498 -0.855 27 . 30907 DGP H4' H4' H4' H4' . H . . N 0 . . . 1 N N . . . . 49.925 . 3.971 . 3.066 . -1.878 1.949 0.896 28 . 30907 DGP H3' H3' H3' H3' . H . . N 0 . . . 1 N N . . . . 50.263 . 1.558 . 4.039 . -1.059 1.618 -2.046 29 . 30907 DGP HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 N Y . . . . 50.081 . 1.051 . 1.853 . -1.022 3.995 -1.827 30 . 30907 DGP H2' H2' H2' H2'1 . H . . N 0 . . . 1 N N . . . . 52.695 . 1.494 . 3.996 . 1.190 1.929 -1.442 31 . 30907 DGP H2'' H2'' H2'' H2'2 . H . . N 0 . . . 0 N N . . . . 52.414 . 1.234 . 2.273 . 0.765 3.007 -0.075 32 . 30907 DGP H1' H1' H1' H1' . H . . N 0 . . . 1 N N . . . . 52.728 . 3.617 . 1.726 . 0.829 1.225 1.368 33 . 30907 DGP H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . 54.787 . 4.267 . 1.024 . 0.359 -1.467 -1.263 34 . 30907 DGP HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 N N . . . . 57.641 . 2.291 . 6.392 . 6.546 -0.668 0.431 35 . 30907 DGP HN21 HN21 HN21 HN21 . H . . N 0 . . . 0 N N . . . . 54.481 . 1.618 . 7.513 . 6.731 1.248 1.759 36 . 30907 DGP HN22 HN22 HN22 HN22 . H . . N 0 . . . 0 N N . . . . 56.187 . 1.598 . 7.812 . 5.370 2.162 2.124 37 . 30907 DGP stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB P OP1 N N 1 . 30907 DGP 2 . SING P OP2 N N 2 . 30907 DGP 3 . SING P OP3 N N 3 . 30907 DGP 4 . SING P O5' N N 4 . 30907 DGP 5 . SING OP2 HOP2 N N 5 . 30907 DGP 6 . SING OP3 HOP3 N N 6 . 30907 DGP 7 . SING O5' C5' N N 7 . 30907 DGP 8 . SING C5' C4' N N 8 . 30907 DGP 9 . SING C5' H5' N N 9 . 30907 DGP 10 . SING C5' H5'' N N 10 . 30907 DGP 11 . SING C4' O4' N N 11 . 30907 DGP 12 . SING C4' C3' N N 12 . 30907 DGP 13 . SING C4' H4' N N 13 . 30907 DGP 14 . SING O4' C1' N N 14 . 30907 DGP 15 . SING C3' O3' N N 15 . 30907 DGP 16 . SING C3' C2' N N 16 . 30907 DGP 17 . SING C3' H3' N N 17 . 30907 DGP 18 . SING O3' HO3' N N 18 . 30907 DGP 19 . SING C2' C1' N N 19 . 30907 DGP 20 . SING C2' H2' N N 20 . 30907 DGP 21 . SING C2' H2'' N N 21 . 30907 DGP 22 . SING C1' N9 N N 22 . 30907 DGP 23 . SING C1' H1' N N 23 . 30907 DGP 24 . SING N9 C8 Y N 24 . 30907 DGP 25 . SING N9 C4 Y N 25 . 30907 DGP 26 . DOUB C8 N7 Y N 26 . 30907 DGP 27 . SING C8 H8 N N 27 . 30907 DGP 28 . SING N7 C5 Y N 28 . 30907 DGP 29 . SING C5 C6 N N 29 . 30907 DGP 30 . DOUB C5 C4 Y N 30 . 30907 DGP 31 . DOUB C6 O6 N N 31 . 30907 DGP 32 . SING C6 N1 N N 32 . 30907 DGP 33 . SING N1 C2 N N 33 . 30907 DGP 34 . SING N1 HN1 N N 34 . 30907 DGP 35 . SING C2 N2 N N 35 . 30907 DGP 36 . DOUB C2 N3 N N 36 . 30907 DGP 37 . SING N2 HN21 N N 37 . 30907 DGP 38 . SING N2 HN22 N N 38 . 30907 DGP 39 . SING N3 C4 N N 39 . 30907 DGP stop_ save_ save_chem_comp_BER _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_BER _Chem_comp.Entry_ID 30907 _Chem_comp.ID BER _Chem_comp.Provenance PDB _Chem_comp.Name BERBERINE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code BER _Chem_comp.PDB_code BER _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code BER _Chem_comp.Number_atoms_all 43 _Chem_comp.Number_atoms_nh 25 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 ; _Chem_comp.Mon_nstd_flag no _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 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C20 H18 N O4' _Chem_comp.Formula_weight 336.361 _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 1JUM _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 COc1ccc2cc-3[n+](cc2c1OC)CCc4c3cc5c(c4)OCO5 SMILES 'OpenEye OEToolkits' 1.5.0 30907 BER COc1ccc2cc-3[n+](cc2c1OC)CCc4c3cc5c(c4)OCO5 SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30907 BER COc1ccc2cc3c4cc5OCOc5cc4CC[n+]3cc2c1OC SMILES CACTVS 3.341 30907 BER COc1ccc2cc3c4cc5OCOc5cc4CC[n+]3cc2c1OC SMILES_CANONICAL CACTVS 3.341 30907 BER ; InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 ; InChI InChI 1.03 30907 BER O1c2c(OC1)cc5c(c2)c4cc3ccc(OC)c(OC)c3c[n+]4CC5 SMILES ACDLabs 10.04 30907 BER YBHILYKTIRIUTE-UHFFFAOYSA-N InChIKey InChI 1.03 30907 BER 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 9,10-dimethoxy-5,6-dihydro[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin-7-ium 'SYSTEMATIC NAME' ACDLabs 10.04 30907 BER 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 C1 C1 C1 C1 . C . . N 0 . . . 1 Y N . . . . 109.426 . 45.703 . 92.527 . -0.540 -0.194 0.013 1 . 30907 BER C2 C2 C2 C2 . C . . N 0 . . . 1 Y N . . . . 108.127 . 45.512 . 91.775 . -2.025 -0.139 0.014 2 . 30907 BER N1 N1 N1 N1 . N . . N 1 . . . 1 Y N . . . . 110.670 . 45.869 . 91.777 . 0.078 -1.379 -0.033 3 . 30907 BER C3 C3 C3 C3 . C . . N 0 . . . 1 Y N . . . . 109.444 . 45.704 . 93.976 . 0.171 0.993 0.038 4 . 30907 BER C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 108.151 . 45.226 . 90.292 . -2.739 -1.294 0.327 5 . 30907 BER C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 106.865 . 45.566 . 92.491 . -2.676 1.067 -0.264 6 . 30907 BER C6 C6 C6 C6 . C . . N 0 . . . 1 Y N . . . . 111.918 . 46.001 . 92.495 . 1.391 -1.476 0.008 7 . 30907 BER C7 C7 C7 C7 . C . . N 0 . . . 1 N N . . . . 110.680 . 45.888 . 90.228 . -0.697 -2.620 -0.141 8 . 30907 BER C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 110.680 . 45.846 . 94.671 . 1.573 0.945 0.066 9 . 30907 BER C9 C9 C9 C9 . C . . N 0 . . . 1 Y N . . . . 106.895 . 45.024 . 89.600 . -4.124 -1.310 0.330 10 . 30907 BER C10 C10 C10 C10 . C . . N 0 . . . 1 N N . . . . 109.488 . 45.143 . 89.503 . -1.975 -2.544 0.686 11 . 30907 BER C11 C11 C11 C11 . C . . N 0 . . . 1 Y N . . . . 105.635 . 45.359 . 91.789 . -4.062 1.054 -0.257 12 . 30907 BER C12 C12 C12 C12 . C . . N 0 . . . 1 Y N . . . . 111.949 . 45.985 . 93.943 . 2.197 -0.332 0.067 13 . 30907 BER C13 C13 C13 C13 . C . . N 0 . . . 1 Y N . . . . 110.667 . 45.841 . 96.079 . 2.360 2.105 0.098 14 . 30907 BER C14 C14 C14 C14 . C . . N 0 . . . 1 Y N . . . . 105.632 . 45.088 . 90.342 . -4.777 -0.121 0.030 15 . 30907 BER O1 O1 O1 O1 . O . . N 0 . . . 1 N N . . . . 104.334 . 45.356 . 92.234 . -4.942 2.053 -0.494 16 . 30907 BER C15 C15 C15 C15 . C . . N 0 . . . 1 Y N . . . . 113.224 . 46.107 . 94.679 . 3.601 -0.411 0.117 17 . 30907 BER C16 C16 C16 C16 . C . . N 0 . . . 1 Y N . . . . 111.894 . 45.967 . 96.814 . 3.718 2.001 0.144 18 . 30907 BER O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . 104.302 . 44.932 . 89.927 . -6.101 0.148 -0.040 19 . 30907 BER C17 C17 C17 C17 . C . . N 0 . . . 1 N N . . . . 103.527 . 44.779 . 91.146 . -6.206 1.586 0.023 20 . 30907 BER C18 C18 C18 C18 . C . . N 0 . . . 1 Y N . . . . 113.188 . 46.093 . 96.162 . 4.343 0.753 0.159 21 . 30907 BER O3 O3 O3 O3 . O . . N 0 . . . 1 N N . . . . 114.441 . 46.227 . 93.930 . 4.220 -1.621 0.129 22 . 30907 BER O4 O4 O4 O4 . O . . N 0 . . . 1 N N . . . . 114.393 . 46.211 . 96.949 . 5.701 0.683 0.210 23 . 30907 BER C19 C19 C19 C19 . C . . N 0 . . . 1 N N . . . . 115.772 . 46.352 . 94.530 . 4.458 -1.976 -1.234 24 . 30907 BER C20 C20 C20 C20 . C . . N 0 . . . 1 N N . . . . 114.392 . 46.207 . 98.420 . 6.183 2.028 0.237 25 . 30907 BER H31 H31 H31 1H3 . H . . N 0 . . . 1 N N . . . . 108.510 . 45.596 . 94.553 . -0.345 1.941 0.035 26 . 30907 BER H51 H51 H51 1H5 . H . . N 0 . . . 1 N N . . . . 106.840 . 45.765 . 93.575 . -2.123 1.970 -0.474 27 . 30907 BER H61 H61 H61 1H6 . H . . N 0 . . . 1 N N . . . . 112.858 . 46.115 . 91.930 . 1.853 -2.452 -0.003 28 . 30907 BER H71 H71 H71 1H7 . H . . N 0 . . . 1 N N . . . . 110.738 . 46.941 . 89.866 . -0.090 -3.453 0.214 29 . 30907 BER H72 H72 H72 2H7 . H . . N 0 . . . 1 N N . . . . 111.652 . 45.490 . 89.854 . -0.957 -2.790 -1.186 30 . 30907 BER H91 H91 H91 1H9 . H . . N 0 . . . 1 N N . . . . 106.900 . 44.822 . 88.515 . -4.675 -2.212 0.557 31 . 30907 BER H101 H101 H101 1H10 . H . . N 0 . . . 0 N N . . . . 109.755 . 44.083 . 89.283 . -1.721 -2.522 1.746 32 . 30907 BER H102 H102 H102 2H10 . H . . N 0 . . . 0 N N . . . . 109.359 . 45.517 . 88.460 . -2.593 -3.418 0.480 33 . 30907 BER H131 H131 H131 1H13 . H . . N 0 . . . 0 N N . . . . 109.701 . 45.739 . 96.602 . 1.891 3.078 0.086 34 . 30907 BER H161 H161 H161 1H16 . H . . N 0 . . . 0 N N . . . . 111.840 . 45.967 . 97.915 . 4.319 2.898 0.169 35 . 30907 BER H171 H171 H171 1H17 . H . . N 0 . . . 0 N N . . . . 103.214 . 43.726 . 91.340 . -6.341 1.914 1.054 36 . 30907 BER H172 H172 H172 2H17 . H . . N 0 . . . 0 N N . . . . 102.504 . 45.217 . 91.075 . -7.027 1.937 -0.601 37 . 30907 BER H191 H191 H191 1H19 . H . . N 0 . . . 0 N N . . . . 116.718 . 46.445 . 93.947 . 4.956 -2.945 -1.276 38 . 30907 BER H192 H192 H192 2H19 . H . . N 0 . . . 0 N N . . . . 115.733 . 47.220 . 95.228 . 3.508 -2.033 -1.766 39 . 30907 BER H193 H193 H193 3H19 . H . . N 0 . . . 0 N N . . . . 115.899 . 45.486 . 95.221 . 5.091 -1.222 -1.701 40 . 30907 BER H201 H201 H201 1H20 . H . . N 0 . . . 0 N N . . . . 115.322 . 46.298 . 99.027 . 7.273 2.022 0.279 41 . 30907 BER H202 H202 H202 2H20 . H . . N 0 . . . 0 N N . . . . 113.694 . 47.009 . 98.755 . 5.857 2.549 -0.662 42 . 30907 BER H203 H203 H203 3H20 . H . . N 0 . . . 0 N N . . . . 113.866 . 45.280 . 98.750 . 5.789 2.537 1.117 43 . 30907 BER 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 C1 C2 Y N 1 . 30907 BER 2 . DOUB C1 N1 Y N 2 . 30907 BER 3 . SING C1 C3 Y N 3 . 30907 BER 4 . DOUB C2 C4 Y N 4 . 30907 BER 5 . SING C2 C5 Y N 5 . 30907 BER 6 . SING N1 C6 Y N 6 . 30907 BER 7 . SING N1 C7 N N 7 . 30907 BER 8 . DOUB C3 C8 Y N 8 . 30907 BER 9 . SING C3 H31 N N 9 . 30907 BER 10 . SING C4 C9 Y N 10 . 30907 BER 11 . SING C4 C10 N N 11 . 30907 BER 12 . DOUB C5 C11 Y N 12 . 30907 BER 13 . SING C5 H51 N N 13 . 30907 BER 14 . DOUB C6 C12 Y N 14 . 30907 BER 15 . SING C6 H61 N N 15 . 30907 BER 16 . SING C7 C10 N N 16 . 30907 BER 17 . SING C7 H71 N N 17 . 30907 BER 18 . SING C7 H72 N N 18 . 30907 BER 19 . SING C8 C12 Y N 19 . 30907 BER 20 . SING C8 C13 Y N 20 . 30907 BER 21 . DOUB C9 C14 Y N 21 . 30907 BER 22 . SING C9 H91 N N 22 . 30907 BER 23 . SING C10 H101 N N 23 . 30907 BER 24 . SING C10 H102 N N 24 . 30907 BER 25 . SING C11 C14 Y N 25 . 30907 BER 26 . SING C11 O1 N N 26 . 30907 BER 27 . SING C12 C15 Y N 27 . 30907 BER 28 . DOUB C13 C16 Y N 28 . 30907 BER 29 . SING C13 H131 N N 29 . 30907 BER 30 . SING C14 O2 N N 30 . 30907 BER 31 . SING O1 C17 N N 31 . 30907 BER 32 . DOUB C15 C18 Y N 32 . 30907 BER 33 . SING C15 O3 N N 33 . 30907 BER 34 . SING C16 C18 Y N 34 . 30907 BER 35 . SING C16 H161 N N 35 . 30907 BER 36 . SING O2 C17 N N 36 . 30907 BER 37 . SING C17 H171 N N 37 . 30907 BER 38 . SING C17 H172 N N 38 . 30907 BER 39 . SING C18 O4 N N 39 . 30907 BER 40 . SING O3 C19 N N 40 . 30907 BER 41 . SING O4 C20 N N 41 . 30907 BER 42 . SING C19 H191 N N 42 . 30907 BER 43 . SING C19 H192 N N 43 . 30907 BER 44 . SING C19 H193 N N 44 . 30907 BER 45 . SING C20 H201 N N 45 . 30907 BER 46 . SING C20 H202 N N 46 . 30907 BER 47 . SING C20 H203 N N 47 . 30907 BER stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30907 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.5 mM BER-dGMP-Pu19m2, 90% H2O/10% D2O' _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 BER-dGMP-Pu19m2 'natural abundance' . . 1 $entity_1 . . 1.5 . . mM . . . . 30907 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30907 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '9 mM [U-100% 13C; U-100% 15N] dGMP, 90% H2O/10% D2O' _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 dGMP '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 9 . . mM . . . . 30907 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 30907 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 50 . mM 30907 1 pH 7.0 . pH 30907 1 pressure 760 . mmHg 30907 1 temperature 298 . K 30907 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 30907 _Sample_condition_list.ID 2 _Sample_condition_list.Name . _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' 50 . mM 30907 2 pH 7.0 . pH 30907 2 pressure 760 . mmHg 30907 2 temperature 288 . K 30907 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 30907 _Sample_condition_list.ID 3 _Sample_condition_list.Name . _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' 50 . mM 30907 3 pH 7.0 . pH 30907 3 pressure 760 . mmHg 30907 3 temperature 308 . K 30907 3 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30907 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30907 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 30907 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30907 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Lee W, Tonelli M, Markley JL.' . . 30907 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30907 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30907 _Software.ID 3 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30907 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 30907 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30907 _Software.ID 4 _Software.Type . _Software.Name Amber _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, and Kollman' . . 30907 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30907 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30907 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AV-500 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30907 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AV-800 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 30907 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 NMR_spectrometer_1 Bruker AV-500 . 500 . . . 30907 1 2 NMR_spectrometer_2 Bruker AV-800 . 800 . . . 30907 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 30907 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30907 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30907 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 3 $sample_conditions_3 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30907 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30907 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30907 1 6 '1D GEJRSE HMQC' no . . . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30907 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30907 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 30907 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30907 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 30907 1 2 '2D 1H-1H NOESY' . . . 30907 1 3 '2D 1H-1H NOESY' . . . 30907 1 4 '2D 1H-13C HSQC' . . . 30907 1 5 '2D 1H-1H TOCSY' . . . 30907 1 6 '1D GEJRSE HMQC' . . . 30907 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 DA H1' H 1 5.863 . . . . . . . A 1 DA H1' . 30907 1 2 . 1 . 1 1 1 DA H2 H 1 7.437 . . . . . . . A 1 DA H2 . 30907 1 3 . 1 . 1 1 1 DA H2' H 1 2.237 . . . . . . . A 1 DA H2' . 30907 1 4 . 1 . 1 1 1 DA H2'' H 1 2.343 . . . . . . . A 1 DA H2'' . 30907 1 5 . 1 . 1 1 1 DA H3' H 1 4.626 . . . . . . . A 1 DA H3' . 30907 1 6 . 1 . 1 1 1 DA H4' H 1 3.910 . . . . . . . A 1 DA H4' . 30907 1 7 . 1 . 1 1 1 DA H5' H 1 3.299 . . . . . . . A 1 DA H5' . 30907 1 8 . 1 . 1 1 1 DA H5'' H 1 3.424 . . . . . . . A 1 DA H5'' . 30907 1 9 . 1 . 1 1 1 DA H8 H 1 7.681 . . . . . . . A 1 DA H8 . 30907 1 10 . 1 . 1 2 2 DA H1' H 1 6.199 . . . . . . . A 2 DA H1' . 30907 1 11 . 1 . 1 2 2 DA H2 H 1 7.862 . . . . . . . A 2 DA H2 . 30907 1 12 . 1 . 1 2 2 DA H2' H 1 2.610 . . . . . . . A 2 DA H2' . 30907 1 13 . 1 . 1 2 2 DA H2'' H 1 2.705 . . . . . . . A 2 DA H2'' . 30907 1 14 . 1 . 1 2 2 DA H3' H 1 4.921 . . . . . . . A 2 DA H3' . 30907 1 15 . 1 . 1 2 2 DA H4' H 1 4.044 . . . . . . . A 2 DA H4' . 30907 1 16 . 1 . 1 2 2 DA H5' H 1 3.910 . . . . . . . A 2 DA H5' . 30907 1 17 . 1 . 1 2 2 DA H5'' H 1 3.715 . . . . . . . A 2 DA H5'' . 30907 1 18 . 1 . 1 2 2 DA H8 H 1 8.184 . . . . . . . A 2 DA H8 . 30907 1 19 . 1 . 1 3 3 DG H1 H 1 11.594 . . . . . . . A 3 DG H1 . 30907 1 20 . 1 . 1 3 3 DG H1' H 1 6.101 . . . . . . . A 3 DG H1' . 30907 1 21 . 1 . 1 3 3 DG H2' H 1 2.789 . . . . . . . A 3 DG H2' . 30907 1 22 . 1 . 1 3 3 DG H2'' H 1 3.049 . . . . . . . A 3 DG H2'' . 30907 1 23 . 1 . 1 3 3 DG H3' H 1 5.001 . . . . . . . A 3 DG H3' . 30907 1 24 . 1 . 1 3 3 DG H4' H 1 4.500 . . . . . . . A 3 DG H4' . 30907 1 25 . 1 . 1 3 3 DG H5' H 1 4.130 . . . . . . . A 3 DG H5' . 30907 1 26 . 1 . 1 3 3 DG H5'' H 1 4.208 . . . . . . . A 3 DG H5'' . 30907 1 27 . 1 . 1 3 3 DG H8 H 1 8.126 . . . . . . . A 3 DG H8 . 30907 1 28 . 1 . 1 4 4 DG H1 H 1 11.163 . . . . . . . A 4 DG H1 . 30907 1 29 . 1 . 1 4 4 DG H1' H 1 6.138 . . . . . . . A 4 DG H1' . 30907 1 30 . 1 . 1 4 4 DG H2' H 1 2.607 . . . . . . . A 4 DG H2' . 30907 1 31 . 1 . 1 4 4 DG H2'' H 1 2.900 . . . . . . . A 4 DG H2'' . 30907 1 32 . 1 . 1 4 4 DG H3' H 1 5.018 . . . . . . . A 4 DG H3' . 30907 1 33 . 1 . 1 4 4 DG H4' H 1 4.557 . . . . . . . A 4 DG H4' . 30907 1 34 . 1 . 1 4 4 DG H5' H 1 4.312 . . . . . . . A 4 DG H5' . 30907 1 35 . 1 . 1 4 4 DG H5'' H 1 4.318 . . . . . . . A 4 DG H5'' . 30907 1 36 . 1 . 1 4 4 DG H8 H 1 7.647 . . . . . . . A 4 DG H8 . 30907 1 37 . 1 . 1 5 5 DG H1 H 1 10.804 . . . . . . . A 5 DG H1 . 30907 1 38 . 1 . 1 5 5 DG H1' H 1 6.398 . . . . . . . A 5 DG H1' . 30907 1 39 . 1 . 1 5 5 DG H2' H 1 2.787 . . . . . . . A 5 DG H2' . 30907 1 40 . 1 . 1 5 5 DG H2'' H 1 2.694 . . . . . . . A 5 DG H2'' . 30907 1 41 . 1 . 1 5 5 DG H3' H 1 5.182 . . . . . . . A 5 DG H3' . 30907 1 42 . 1 . 1 5 5 DG H4' H 1 4.665 . . . . . . . A 5 DG H4' . 30907 1 43 . 1 . 1 5 5 DG H5' H 1 4.391 . . . . . . . A 5 DG H5' . 30907 1 44 . 1 . 1 5 5 DG H5'' H 1 4.319 . . . . . . . A 5 DG H5'' . 30907 1 45 . 1 . 1 5 5 DG H8 H 1 7.750 . . . . . . . A 5 DG H8 . 30907 1 46 . 1 . 1 6 6 DA H1' H 1 6.687 . . . . . . . A 6 DA H1' . 30907 1 47 . 1 . 1 6 6 DA H2 H 1 8.335 . . . . . . . A 6 DA H2 . 30907 1 48 . 1 . 1 6 6 DA H2' H 1 2.936 . . . . . . . A 6 DA H2' . 30907 1 49 . 1 . 1 6 6 DA H2'' H 1 2.939 . . . . . . . A 6 DA H2'' . 30907 1 50 . 1 . 1 6 6 DA H3' H 1 5.237 . . . . . . . A 6 DA H3' . 30907 1 51 . 1 . 1 6 6 DA H4' H 1 4.681 . . . . . . . A 6 DA H4' . 30907 1 52 . 1 . 1 6 6 DA H5' H 1 4.321 . . . . . . . A 6 DA H5' . 30907 1 53 . 1 . 1 6 6 DA H5'' H 1 4.321 . . . . . . . A 6 DA H5'' . 30907 1 54 . 1 . 1 6 6 DA H8 H 1 8.572 . . . . . . . A 6 DA H8 . 30907 1 55 . 1 . 1 7 7 DG H1 H 1 11.207 . . . . . . . A 7 DG H1 . 30907 1 56 . 1 . 1 7 7 DG H1' H 1 6.107 . . . . . . . A 7 DG H1' . 30907 1 57 . 1 . 1 7 7 DG H2' H 1 2.395 . . . . . . . A 7 DG H2' . 30907 1 58 . 1 . 1 7 7 DG H2'' H 1 2.909 . . . . . . . A 7 DG H2'' . 30907 1 59 . 1 . 1 7 7 DG H3' H 1 5.180 . . . . . . . A 7 DG H3' . 30907 1 60 . 1 . 1 7 7 DG H4' H 1 4.509 . . . . . . . A 7 DG H4' . 30907 1 61 . 1 . 1 7 7 DG H5' H 1 4.308 . . . . . . . A 7 DG H5' . 30907 1 62 . 1 . 1 7 7 DG H5'' H 1 4.393 . . . . . . . A 7 DG H5'' . 30907 1 63 . 1 . 1 7 7 DG H8 H 1 7.998 . . . . . . . A 7 DG H8 . 30907 1 64 . 1 . 1 8 8 DG H1 H 1 11.206 . . . . . . . A 8 DG H1 . 30907 1 65 . 1 . 1 8 8 DG H1' H 1 6.063 . . . . . . . A 8 DG H1' . 30907 1 66 . 1 . 1 8 8 DG H2' H 1 2.658 . . . . . . . A 8 DG H2' . 30907 1 67 . 1 . 1 8 8 DG H2'' H 1 2.787 . . . . . . . A 8 DG H2'' . 30907 1 68 . 1 . 1 8 8 DG H3' H 1 5.087 . . . . . . . A 8 DG H3' . 30907 1 69 . 1 . 1 8 8 DG H4' H 1 4.547 . . . . . . . A 8 DG H4' . 30907 1 70 . 1 . 1 8 8 DG H5' H 1 4.221 . . . . . . . A 8 DG H5' . 30907 1 71 . 1 . 1 8 8 DG H5'' H 1 4.298 . . . . . . . A 8 DG H5'' . 30907 1 72 . 1 . 1 8 8 DG H8 H 1 7.880 . . . . . . . A 8 DG H8 . 30907 1 73 . 1 . 1 9 9 DG H1 H 1 11.027 . . . . . . . A 9 DG H1 . 30907 1 74 . 1 . 1 9 9 DG H1' H 1 6.346 . . . . . . . A 9 DG H1' . 30907 1 75 . 1 . 1 9 9 DG H2' H 1 2.678 . . . . . . . A 9 DG H2' . 30907 1 76 . 1 . 1 9 9 DG H2'' H 1 2.681 . . . . . . . A 9 DG H2'' . 30907 1 77 . 1 . 1 9 9 DG H3' H 1 5.075 . . . . . . . A 9 DG H3' . 30907 1 78 . 1 . 1 9 9 DG H4' H 1 4.623 . . . . . . . A 9 DG H4' . 30907 1 79 . 1 . 1 9 9 DG H5' H 1 4.316 . . . . . . . A 9 DG H5' . 30907 1 80 . 1 . 1 9 9 DG H5'' H 1 4.308 . . . . . . . A 9 DG H5'' . 30907 1 81 . 1 . 1 9 9 DG H8 H 1 7.643 . . . . . . . A 9 DG H8 . 30907 1 82 . 1 . 1 10 10 DC H1' H 1 6.493 . . . . . . . A 10 DC H1' . 30907 1 83 . 1 . 1 10 10 DC H2' H 1 2.425 . . . . . . . A 10 DC H2' . 30907 1 84 . 1 . 1 10 10 DC H2'' H 1 2.773 . . . . . . . A 10 DC H2'' . 30907 1 85 . 1 . 1 10 10 DC H3' H 1 4.988 . . . . . . . A 10 DC H3' . 30907 1 86 . 1 . 1 10 10 DC H4' H 1 4.578 . . . . . . . A 10 DC H4' . 30907 1 87 . 1 . 1 10 10 DC H5 H 1 6.201 . . . . . . . A 10 DC H5 . 30907 1 88 . 1 . 1 10 10 DC H5' H 1 4.316 . . . . . . . A 10 DC H5' . 30907 1 89 . 1 . 1 10 10 DC H5'' H 1 4.409 . . . . . . . A 10 DC H5'' . 30907 1 90 . 1 . 1 10 10 DC H6 H 1 8.048 . . . . . . . A 10 DC H6 . 30907 1 91 . 1 . 1 11 11 DG H1 H 1 11.053 . . . . . . . A 11 DG H1 . 30907 1 92 . 1 . 1 11 11 DG H1' H 1 6.189 . . . . . . . A 11 DG H1' . 30907 1 93 . 1 . 1 11 11 DG H2' H 1 2.848 . . . . . . . A 11 DG H2' . 30907 1 94 . 1 . 1 11 11 DG H2'' H 1 2.935 . . . . . . . A 11 DG H2'' . 30907 1 95 . 1 . 1 11 11 DG H3' H 1 4.869 . . . . . . . A 11 DG H3' . 30907 1 96 . 1 . 1 11 11 DG H4' H 1 4.571 . . . . . . . A 11 DG H4' . 30907 1 97 . 1 . 1 11 11 DG H5' H 1 4.312 . . . . . . . A 11 DG H5' . 30907 1 98 . 1 . 1 11 11 DG H5'' H 1 4.414 . . . . . . . A 11 DG H5'' . 30907 1 99 . 1 . 1 11 11 DG H8 H 1 7.535 . . . . . . . A 11 DG H8 . 30907 1 100 . 1 . 1 12 12 DG H1 H 1 10.845 . . . . . . . A 12 DG H1 . 30907 1 101 . 1 . 1 12 12 DG H1' H 1 6.469 . . . . . . . A 12 DG H1' . 30907 1 102 . 1 . 1 12 12 DG H2' H 1 2.763 . . . . . . . A 12 DG H2' . 30907 1 103 . 1 . 1 12 12 DG H2'' H 1 2.699 . . . . . . . A 12 DG H2'' . 30907 1 104 . 1 . 1 12 12 DG H3' H 1 5.136 . . . . . . . A 12 DG H3' . 30907 1 105 . 1 . 1 12 12 DG H4' H 1 4.691 . . . . . . . A 12 DG H4' . 30907 1 106 . 1 . 1 12 12 DG H5' H 1 4.294 . . . . . . . A 12 DG H5' . 30907 1 107 . 1 . 1 12 12 DG H5'' H 1 4.347 . . . . . . . A 12 DG H5'' . 30907 1 108 . 1 . 1 12 12 DG H8 H 1 7.939 . . . . . . . A 12 DG H8 . 30907 1 109 . 1 . 1 13 13 DC H1' H 1 6.518 . . . . . . . A 13 DC H1' . 30907 1 110 . 1 . 1 13 13 DC H2' H 1 2.422 . . . . . . . A 13 DC H2' . 30907 1 111 . 1 . 1 13 13 DC H2'' H 1 2.769 . . . . . . . A 13 DC H2'' . 30907 1 112 . 1 . 1 13 13 DC H3' H 1 5.111 . . . . . . . A 13 DC H3' . 30907 1 113 . 1 . 1 13 13 DC H4' H 1 4.623 . . . . . . . A 13 DC H4' . 30907 1 114 . 1 . 1 13 13 DC H5 H 1 6.204 . . . . . . . A 13 DC H5 . 30907 1 115 . 1 . 1 13 13 DC H5' H 1 4.312 . . . . . . . A 13 DC H5' . 30907 1 116 . 1 . 1 13 13 DC H5'' H 1 4.413 . . . . . . . A 13 DC H5'' . 30907 1 117 . 1 . 1 13 13 DC H6 H 1 8.043 . . . . . . . A 13 DC H6 . 30907 1 118 . 1 . 1 14 14 DG H1 H 1 11.282 . . . . . . . A 14 DG H1 . 30907 1 119 . 1 . 1 14 14 DG H1' H 1 6.034 . . . . . . . A 14 DG H1' . 30907 1 120 . 1 . 1 14 14 DG H2' H 1 2.333 . . . . . . . A 14 DG H2' . 30907 1 121 . 1 . 1 14 14 DG H2'' H 1 2.852 . . . . . . . A 14 DG H2'' . 30907 1 122 . 1 . 1 14 14 DG H3' H 1 5.163 . . . . . . . A 14 DG H3' . 30907 1 123 . 1 . 1 14 14 DG H4' H 1 4.501 . . . . . . . A 14 DG H4' . 30907 1 124 . 1 . 1 14 14 DG H5' H 1 4.293 . . . . . . . A 14 DG H5' . 30907 1 125 . 1 . 1 14 14 DG H5'' H 1 4.374 . . . . . . . A 14 DG H5'' . 30907 1 126 . 1 . 1 14 14 DG H8 H 1 7.905 . . . . . . . A 14 DG H8 . 30907 1 127 . 1 . 1 15 15 DG H1 H 1 11.297 . . . . . . . A 15 DG H1 . 30907 1 128 . 1 . 1 15 15 DG H1' H 1 5.977 . . . . . . . A 15 DG H1' . 30907 1 129 . 1 . 1 15 15 DG H2' H 1 2.678 . . . . . . . A 15 DG H2' . 30907 1 130 . 1 . 1 15 15 DG H2'' H 1 2.682 . . . . . . . A 15 DG H2'' . 30907 1 131 . 1 . 1 15 15 DG H3' H 1 5.105 . . . . . . . A 15 DG H3' . 30907 1 132 . 1 . 1 15 15 DG H4' H 1 4.528 . . . . . . . A 15 DG H4' . 30907 1 133 . 1 . 1 15 15 DG H5' H 1 4.294 . . . . . . . A 15 DG H5' . 30907 1 134 . 1 . 1 15 15 DG H5'' H 1 4.210 . . . . . . . A 15 DG H5'' . 30907 1 135 . 1 . 1 15 15 DG H8 H 1 7.888 . . . . . . . A 15 DG H8 . 30907 1 136 . 1 . 1 16 16 DG H1 H 1 10.830 . . . . . . . A 16 DG H1 . 30907 1 137 . 1 . 1 16 16 DG H1' H 1 6.152 . . . . . . . A 16 DG H1' . 30907 1 138 . 1 . 1 16 16 DG H2' H 1 2.234 . . . . . . . A 16 DG H2' . 30907 1 139 . 1 . 1 16 16 DG H2'' H 1 2.539 . . . . . . . A 16 DG H2'' . 30907 1 140 . 1 . 1 16 16 DG H3' H 1 5.044 . . . . . . . A 16 DG H3' . 30907 1 141 . 1 . 1 16 16 DG H4' H 1 4.515 . . . . . . . A 16 DG H4' . 30907 1 142 . 1 . 1 16 16 DG H5' H 1 4.303 . . . . . . . A 16 DG H5' . 30907 1 143 . 1 . 1 16 16 DG H5'' H 1 4.206 . . . . . . . A 16 DG H5'' . 30907 1 144 . 1 . 1 16 16 DG H8 H 1 7.501 . . . . . . . A 16 DG H8 . 30907 1 145 . 1 . 1 17 17 DA H1' H 1 6.166 . . . . . . . A 17 DA H1' . 30907 1 146 . 1 . 1 17 17 DA H2 H 1 7.797 . . . . . . . A 17 DA H2 . 30907 1 147 . 1 . 1 17 17 DA H2' H 1 2.744 . . . . . . . A 17 DA H2' . 30907 1 148 . 1 . 1 17 17 DA H2'' H 1 2.633 . . . . . . . A 17 DA H2'' . 30907 1 149 . 1 . 1 17 17 DA H3' H 1 4.988 . . . . . . . A 17 DA H3' . 30907 1 150 . 1 . 1 17 17 DA H4' H 1 4.429 . . . . . . . A 17 DA H4' . 30907 1 151 . 1 . 1 17 17 DA H5' H 1 4.206 . . . . . . . A 17 DA H5' . 30907 1 152 . 1 . 1 17 17 DA H5'' H 1 4.211 . . . . . . . A 17 DA H5'' . 30907 1 153 . 1 . 1 17 17 DA H8 H 1 8.329 . . . . . . . A 17 DA H8 . 30907 1 154 . 1 . 1 18 18 DC H1' H 1 5.837 . . . . . . . A 18 DC H1' . 30907 1 155 . 1 . 1 18 18 DC H2' H 1 1.718 . . . . . . . A 18 DC H2' . 30907 1 156 . 1 . 1 18 18 DC H2'' H 1 2.101 . . . . . . . A 18 DC H2'' . 30907 1 157 . 1 . 1 18 18 DC H3' H 1 4.588 . . . . . . . A 18 DC H3' . 30907 1 158 . 1 . 1 18 18 DC H4' H 1 3.989 . . . . . . . A 18 DC H4' . 30907 1 159 . 1 . 1 18 18 DC H5 H 1 5.673 . . . . . . . A 18 DC H5 . 30907 1 160 . 1 . 1 18 18 DC H5' H 1 3.988 . . . . . . . A 18 DC H5' . 30907 1 161 . 1 . 1 18 18 DC H5'' H 1 3.947 . . . . . . . A 18 DC H5'' . 30907 1 162 . 1 . 1 18 18 DC H6 H 1 7.442 . . . . . . . A 18 DC H6 . 30907 1 163 . 1 . 1 19 19 DA H1' H 1 5.984 . . . . . . . A 19 DA H1' . 30907 1 164 . 1 . 1 19 19 DA H2 H 1 7.748 . . . . . . . A 19 DA H2 . 30907 1 165 . 1 . 1 19 19 DA H2' H 1 2.414 . . . . . . . A 19 DA H2' . 30907 1 166 . 1 . 1 19 19 DA H2'' H 1 2.262 . . . . . . . A 19 DA H2'' . 30907 1 167 . 1 . 1 19 19 DA H3' H 1 4.446 . . . . . . . A 19 DA H3' . 30907 1 168 . 1 . 1 19 19 DA H4' H 1 3.917 . . . . . . . A 19 DA H4' . 30907 1 169 . 1 . 1 19 19 DA H5' H 1 3.816 . . . . . . . A 19 DA H5' . 30907 1 170 . 1 . 1 19 19 DA H5'' H 1 3.758 . . . . . . . A 19 DA H5'' . 30907 1 171 . 1 . 1 19 19 DA H8 H 1 7.998 . . . . . . . A 19 DA H8 . 30907 1 172 . 2 . 2 1 1 DGP HN1 H 1 11.363 . . . . . . . B 101 DGP HN1 . 30907 1 173 . 2 . 2 1 1 DGP H1' H 1 6.298 . . . . . . . B 101 DGP H1' . 30907 1 174 . 2 . 2 1 1 DGP H2' H 1 2.488 . . . . . . . B 101 DGP H2' . 30907 1 175 . 2 . 2 1 1 DGP H2'' H 1 2.795 . . . . . . . B 101 DGP H2'' . 30907 1 176 . 2 . 2 1 1 DGP H3' H 1 4.699 . . . . . . . B 101 DGP H3' . 30907 1 177 . 2 . 2 1 1 DGP H4' H 1 4.205 . . . . . . . B 101 DGP H4' . 30907 1 178 . 2 . 2 1 1 DGP H5' H 1 3.948 . . . . . . . B 101 DGP H5' . 30907 1 179 . 2 . 2 1 1 DGP H5'' H 1 4.003 . . . . . . . B 101 DGP H5'' . 30907 1 180 . 2 . 2 1 1 DGP H8 H 1 8.141 . . . . . . . B 101 DGP H8 . 30907 1 181 . 3 . 3 1 1 BER H51 H 1 6.713 . . . . . . . C 102 BER H51 . 30907 1 182 . 3 . 3 1 1 BER H91 H 1 6.100 . . . . . . . C 102 BER H91 . 30907 1 183 . 3 . 3 1 1 BER H101 H 1 2.684 . . . . . . . C 102 BER H101 . 30907 1 184 . 3 . 3 1 1 BER H102 H 1 2.782 . . . . . . . C 102 BER H102 . 30907 1 185 . 3 . 3 1 1 BER H71 H 1 4.627 . . . . . . . C 102 BER H71 . 30907 1 186 . 3 . 3 1 1 BER H72 H 1 4.570 . . . . . . . C 102 BER H72 . 30907 1 187 . 3 . 3 1 1 BER H61 H 1 9.015 . . . . . . . C 102 BER H61 . 30907 1 188 . 3 . 3 1 1 BER H161 H 1 7.465 . . . . . . . C 102 BER H161 . 30907 1 189 . 3 . 3 1 1 BER H131 H 1 7.235 . . . . . . . C 102 BER H131 . 30907 1 190 . 3 . 3 1 1 BER H31 H 1 7.845 . . . . . . . C 102 BER H31 . 30907 1 191 . 3 . 3 1 1 BER H191 H 1 3.748 . . . . . . . C 102 BER H191 . 30907 1 192 . 3 . 3 1 1 BER H201 H 1 3.854 . . . . . . . C 102 BER H201 . 30907 1 193 . 3 . 3 1 1 BER H171 H 1 5.810 . . . . . . . C 102 BER H171 . 30907 1 194 . 3 . 3 1 1 BER H172 H 1 5.853 . . . . . . . C 102 BER H172 . 30907 1 stop_ save_