data_19435 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19435 _Entry.Title ; Structural studies on dinuclear ruthenium(II) complexes that bind diastereoselectively to an anti-parallel folded human telomere sequence ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-08-18 _Entry.Accession_date 2013-08-18 _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 'Complex between DNA quadruplex (human telomere) and DD-bisRuthenium ligand' _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 Mike Williamson . P. . 19435 2 Tom Wilson . . . 19435 3 James Thomas . A. . 19435 4 Vitor Felix . . . 19435 5 Paolo Costa . J. . 19435 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' . 19435 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID complex . 19435 DNA . 19435 quadruplex . 19435 ruthenium . 19435 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19435 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 196 19435 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 . . 2014-02-03 2013-08-18 update BMRB 'update entry citation' 19435 1 . . 2013-09-30 2013-08-18 original author 'original release' 19435 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 19435 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24088028 _Citation.Full_citation . _Citation.Title 'Structural Studies on Dinuclear Ruthenium(II) Complexes That Bind Diastereoselectively to an Antiparallel Folded Human Telomere Sequence.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Med. Chem.' _Citation.Journal_name_full 'Journal of medicinal chemistry' _Citation.Journal_volume 56 _Citation.Journal_issue 21 _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 8674 _Citation.Page_last 8683 _Citation.Year 2013 _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 Tom Wilson . . . 19435 1 2 Paulo Costa . J. . 19435 1 3 Vitor Felix . . . 19435 1 4 Mike Williamson . P. . 19435 1 5 Jim Thomas . A. . 19435 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19435 _Assembly.ID 1 _Assembly.Name 'Complex between DNA quadruplex (human telomere) and DD-bisRuthenium ligand' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'human telomere quadruplex' 1 $human_telomere_quadruplex A . yes native no no . . . 19435 1 2 'DD-bisRuthenium ligand' 2 $entity_RUL B . no native no no . . . 19435 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_human_telomere_quadruplex _Entity.Sf_category entity _Entity.Sf_framecode human_telomere_quadruplex _Entity.Entry_ID 19435 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name human_telomere_quadruplex _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 ; AGGGTTAGGGTTAGGGTTAG GG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Folds to a basket G-quadruplex' _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 22 _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 135.128 _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 . 19435 1 2 . DG . 19435 1 3 . DG . 19435 1 4 . DG . 19435 1 5 . DT . 19435 1 6 . DT . 19435 1 7 . DA . 19435 1 8 . DG . 19435 1 9 . DG . 19435 1 10 . DG . 19435 1 11 . DT . 19435 1 12 . DT . 19435 1 13 . DA . 19435 1 14 . DG . 19435 1 15 . DG . 19435 1 16 . DG . 19435 1 17 . DT . 19435 1 18 . DT . 19435 1 19 . DA . 19435 1 20 . DG . 19435 1 21 . DG . 19435 1 22 . DG . 19435 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 19435 1 . DG 2 2 19435 1 . DG 3 3 19435 1 . DG 4 4 19435 1 . DT 5 5 19435 1 . DT 6 6 19435 1 . DA 7 7 19435 1 . DG 8 8 19435 1 . DG 9 9 19435 1 . DG 10 10 19435 1 . DT 11 11 19435 1 . DT 12 12 19435 1 . DA 13 13 19435 1 . DG 14 14 19435 1 . DG 15 15 19435 1 . DG 16 16 19435 1 . DT 17 17 19435 1 . DT 18 18 19435 1 . DA 19 19 19435 1 . DG 20 20 19435 1 . DG 21 21 19435 1 . DG 22 22 19435 1 stop_ save_ save_entity_RUL _Entity.Sf_category entity _Entity.Sf_framecode entity_RUL _Entity.Entry_ID 19435 _Entity.ID 2 _Entity.BMRB_code RUL _Entity.Name entity_RUL _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 RUL _Entity.Nonpolymer_comp_label $chem_comp_RUL _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 1211.268 _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 tetrakis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)(mu-tetrapyrido[3,2-a:2',3'-c:3'',2''-h:2''',3'''-j]phenazine-1kappa~2~N~4~,N~5~:2kappa~2~N~13~,N~14~)diruthenium BMRB 19435 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID tetrakis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)(mu-tetrapyrido[3,2-a:2',3'-c:3'',2''-h:2''',3'''-j]phenazine-1kappa~2~N~4~,N~5~:2kappa~2~N~13~,N~14~)diruthenium BMRB 19435 2 RUL 'Three letter code' 19435 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 RUL $chem_comp_RUL 19435 2 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 RUL C100 19435 2 2 1 RUL C101 19435 2 3 1 RUL C102 19435 2 4 1 RUL C103 19435 2 5 1 RUL C104 19435 2 6 1 RUL C105 19435 2 7 1 RUL C106 19435 2 8 1 RUL C107 19435 2 9 1 RUL C108 19435 2 10 1 RUL C109 19435 2 11 1 RUL C110 19435 2 12 1 RUL C111 19435 2 13 1 RUL C112 19435 2 14 1 RUL C113 19435 2 15 1 RUL C114 19435 2 16 1 RUL C115 19435 2 17 1 RUL C116 19435 2 18 1 RUL C117 19435 2 19 1 RUL C118 19435 2 20 1 RUL C119 19435 2 21 1 RUL C120 19435 2 22 1 RUL C121 19435 2 23 1 RUL C122 19435 2 24 1 RUL C123 19435 2 25 1 RUL C124 19435 2 26 1 RUL C125 19435 2 27 1 RUL C126 19435 2 28 1 RUL C127 19435 2 29 1 RUL C128 19435 2 30 1 RUL C65 19435 2 31 1 RUL C66 19435 2 32 1 RUL C67 19435 2 33 1 RUL C68 19435 2 34 1 RUL C69 19435 2 35 1 RUL C70 19435 2 36 1 RUL C71 19435 2 37 1 RUL C72 19435 2 38 1 RUL C73 19435 2 39 1 RUL C74 19435 2 40 1 RUL C75 19435 2 41 1 RUL C76 19435 2 42 1 RUL C77 19435 2 43 1 RUL C78 19435 2 44 1 RUL C79 19435 2 45 1 RUL C80 19435 2 46 1 RUL C81 19435 2 47 1 RUL C82 19435 2 48 1 RUL C83 19435 2 49 1 RUL C84 19435 2 50 1 RUL C85 19435 2 51 1 RUL C86 19435 2 52 1 RUL C87 19435 2 53 1 RUL C88 19435 2 54 1 RUL C89 19435 2 55 1 RUL C90 19435 2 56 1 RUL C91 19435 2 57 1 RUL C92 19435 2 58 1 RUL C93 19435 2 59 1 RUL C94 19435 2 60 1 RUL C95 19435 2 61 1 RUL C96 19435 2 62 1 RUL C97 19435 2 63 1 RUL C98 19435 2 64 1 RUL C99 19435 2 65 1 RUL H45 19435 2 66 1 RUL H46 19435 2 67 1 RUL H47 19435 2 68 1 RUL H48 19435 2 69 1 RUL H49 19435 2 70 1 RUL H50 19435 2 71 1 RUL H51 19435 2 72 1 RUL H52 19435 2 73 1 RUL H53 19435 2 74 1 RUL H54 19435 2 75 1 RUL H55 19435 2 76 1 RUL H56 19435 2 77 1 RUL H57 19435 2 78 1 RUL H58 19435 2 79 1 RUL H59 19435 2 80 1 RUL H60 19435 2 81 1 RUL H61 19435 2 82 1 RUL H62 19435 2 83 1 RUL H63 19435 2 84 1 RUL H64 19435 2 85 1 RUL H65 19435 2 86 1 RUL H66 19435 2 87 1 RUL H67 19435 2 88 1 RUL H68 19435 2 89 1 RUL H69 19435 2 90 1 RUL H70 19435 2 91 1 RUL H71 19435 2 92 1 RUL H72 19435 2 93 1 RUL H73 19435 2 94 1 RUL H74 19435 2 95 1 RUL H75 19435 2 96 1 RUL H76 19435 2 97 1 RUL H77 19435 2 98 1 RUL H78 19435 2 99 1 RUL H79 19435 2 100 1 RUL H80 19435 2 101 1 RUL H81 19435 2 102 1 RUL H82 19435 2 103 1 RUL H83 19435 2 104 1 RUL H84 19435 2 105 1 RUL H85 19435 2 106 1 RUL H86 19435 2 107 1 RUL H87 19435 2 108 1 RUL H88 19435 2 109 1 RUL N15 19435 2 110 1 RUL N16 19435 2 111 1 RUL N17 19435 2 112 1 RUL N18 19435 2 113 1 RUL N19 19435 2 114 1 RUL N20 19435 2 115 1 RUL N21 19435 2 116 1 RUL N22 19435 2 117 1 RUL N23 19435 2 118 1 RUL N24 19435 2 119 1 RUL N25 19435 2 120 1 RUL N26 19435 2 121 1 RUL N27 19435 2 122 1 RUL N28 19435 2 123 1 RUL RU3 19435 2 124 1 RUL RU4 19435 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 19435 _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 $human_telomere_quadruplex . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 19435 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 19435 _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 $human_telomere_quadruplex . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'standard chemistry, HPLC purified' . . 19435 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_RUL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_RUL _Chem_comp.Entry_ID 19435 _Chem_comp.ID RUL _Chem_comp.Provenance PDB _Chem_comp.Name tetrakis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)(mu-tetrapyrido[3,2-a:2',3'-c:3'',2''-h:2''',3'''-j]phenazine-1kappa~2~N~4~,N~5~:2kappa~2~N~13~,N~14~)diruthenium(4+) _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code RUL _Chem_comp.PDB_code RUL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2013-09-10 _Chem_comp.Modified_date 2013-09-10 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code RUL _Chem_comp.Number_atoms_all 124 _Chem_comp.Number_atoms_nh 80 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C24H12N6.4C10H8N2.2Ru/c1-5-13-17(25-9-1)18-14(6-2-10-26-18)22-21(13)29-23-15-7-3-11-27-19(15)20-16(24(23)30-22)8-4-12-28-20;4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;;/h1-12H;4*1-8H;;/q;;;;;2*+2 _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 4 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C64 H44 N14 Ru2' _Chem_comp.Formula_weight 1211.268 _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 yes _Chem_comp.Model_coordinates_db_code 2MCC _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 C1=CC=[N]2C(=C1)C3=CC=CC=[N]3[Ru+2]245([N]6=C7C(=CC=C6)c8c(nc9c1c2c3c(c9n8)C=CC=[N]3[Ru+2]36([N]2=CC=C1)([N]1=C(C=CC=C1)C1=[N]3C=CC=C1)[N]1=C(C=CC=C1)C1=[N]6C=CC=C1)C1=CC=C[N]4=C17)[N]1=CC=CC=C1C1=CC=CC=[N]51 SMILES 'OpenEye OEToolkits' 1.7.6 19435 RUL C1=CC=[N]2C(=C1)C3=CC=CC=[N]3[Ru+2]245([N]6=C7C(=CC=C6)c8c(nc9c1c2c3c(c9n8)C=CC=[N]3[Ru+2]36([N]2=CC=C1)([N]1=C(C=CC=C1)C1=[N]3C=CC=C1)[N]1=C(C=CC=C1)C1=[N]6C=CC=C1)C1=CC=C[N]4=C17)[N]1=CC=CC=C1C1=CC=CC=[N]51 SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 19435 RUL CUPZTUKKQZECGK-UHFFFAOYSA-N InChIKey InChI 1.03 19435 RUL InChI=1S/C24H12N6.4C10H8N2.2Ru/c1-5-13-17(25-9-1)18-14(6-2-10-26-18)22-21(13)29-23-15-7-3-11-27-19(15)20-16(24(23)30-22)8-4-12-28-20;4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;;/h1-12H;4*1-8H;;/q;;;;;2*+2 InChI InChI 1.03 19435 RUL n1c%13c(nc4c1c2cccn%11c2c3n(cccc34)[Ru+2]7%10%11(n5ccccc5c6ccccn67)n8ccccc8c9ccccn9%10)c%12cccn%21c%12c%14c%13cccn%14[Ru+2]%17%20%21(n%15ccccc%15c%16ccccn%16%17)n%18ccccc%18c%19ccccn%19%20 SMILES ACDLabs 12.01 19435 RUL [Ru++]|1|2|3(|n4ccccc4c5ccccn|15)(|n6ccccc6c7ccccn|27)|n8cccc9c8c%10n|3cccc%10c%11nc%12c%13cccn%14|[Ru++]|%15|%16(|n%17ccccc%17c%18ccccn|%15%18)(|n%19ccccc%19c%20ccccn|%16%20)|n%21cccc(c%21c%13%14)c%12nc9%11 SMILES CACTVS 3.385 19435 RUL [Ru++]|1|2|3(|n4ccccc4c5ccccn|15)(|n6ccccc6c7ccccn|27)|n8cccc9c8c%10n|3cccc%10c%11nc%12c%13cccn%14|[Ru++]|%15|%16(|n%17ccccc%17c%18ccccn|%15%18)(|n%19ccccc%19c%20ccccn|%16%20)|n%21cccc(c%21c%13%14)c%12nc9%11 SMILES_CANONICAL CACTVS 3.385 19435 RUL 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 tetrakis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)(mu-tetrapyrido[3,2-a:2',3'-c:3'',2''-h:2''',3'''-j]phenazine-1kappa~2~N~4~,N~5~:2kappa~2~N~13~,N~14~)diruthenium(4+) 'SYSTEMATIC NAME' ACDLabs 12.01 19435 RUL 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 RU3 RU3 RU3 RU3 . RU . . N 2 . . . 0 no no . . . . -3.612 . -5.236 . 4.873 . . . . 1 . 19435 RUL RU4 RU4 RU4 RU4 . RU . . N 2 . . . 0 no no . . . . -0.390 . -7.817 . -7.167 . . . . 2 . 19435 RUL N15 N15 N15 N15 . N . . N 0 . . . 1 yes no . . . . -1.913 . -5.075 . 3.823 . . . . 3 . 19435 RUL C65 C65 C65 C65 . C . . N 0 . . . 1 yes no . . . . -0.632 . -5.334 . 4.283 . . . . 4 . 19435 RUL C66 C66 C66 C66 . C . . N 0 . . . 1 yes no . . . . 0.435 . -5.705 . 3.414 . . . . 5 . 19435 RUL C67 C67 C67 C67 . C . . N 0 . . . 1 yes no . . . . 0.183 . -5.851 . 2.005 . . . . 6 . 19435 RUL C68 C68 C68 C68 . C . . N 0 . . . 1 yes no . . . . -1.126 . -5.485 . 1.495 . . . . 7 . 19435 RUL C69 C69 C69 C69 . C . . N 0 . . . 1 yes no . . . . -2.165 . -5.194 . 2.444 . . . . 8 . 19435 RUL C70 C70 C70 C70 . C . . N 0 . . . 1 yes no . . . . -1.491 . -5.405 . 0.083 . . . . 9 . 19435 RUL N16 N16 N16 N16 . N . . N 0 . . . 1 yes no . . . . -0.526 . -5.635 . -0.896 . . . . 10 . 19435 RUL N17 N17 N17 N17 . N . . N 0 . . . 1 yes no . . . . -4.413 . -4.747 . 3.101 . . . . 11 . 19435 RUL C71 C71 C71 C71 . C . . N 0 . . . 1 yes no . . . . -5.774 . -4.728 . 2.800 . . . . 12 . 19435 RUL C72 C72 C72 C72 . C . . N 0 . . . 1 yes no . . . . -6.281 . -4.922 . 1.490 . . . . 13 . 19435 RUL C73 C73 C73 C73 . C . . N 0 . . . 1 yes no . . . . -5.342 . -5.194 . 0.437 . . . . 14 . 19435 RUL C74 C74 C74 C74 . C . . N 0 . . . 1 yes no . . . . -3.921 . -5.150 . 0.687 . . . . 15 . 19435 RUL C75 C75 C75 C75 . C . . N 0 . . . 1 yes no . . . . -3.517 . -5.026 . 2.053 . . . . 16 . 19435 RUL C76 C76 C76 C76 . C . . N 0 . . . 1 yes no . . . . -2.883 . -5.257 . -0.334 . . . . 17 . 19435 RUL N18 N18 N18 N18 . N . . N 0 . . . 1 yes no . . . . -3.237 . -5.387 . -1.699 . . . . 18 . 19435 RUL N19 N19 N19 N19 . N . . N 0 . . . 1 yes no . . . . -5.460 . -5.538 . 5.785 . . . . 19 . 19435 RUL C77 C77 C77 C77 . C . . N 0 . . . 1 yes no . . . . -5.878 . -4.960 . 6.927 . . . . 20 . 19435 RUL C78 C78 C78 C78 . C . . N 0 . . . 1 yes no . . . . -7.239 . -5.192 . 7.399 . . . . 21 . 19435 RUL C79 C79 C79 C79 . C . . N 0 . . . 1 yes no . . . . -7.971 . -6.063 . 6.660 . . . . 22 . 19435 RUL C80 C80 C80 C80 . C . . N 0 . . . 1 yes no . . . . -7.487 . -6.874 . 5.611 . . . . 23 . 19435 RUL C81 C81 C81 C81 . C . . N 0 . . . 1 yes no . . . . -6.068 . -6.691 . 5.302 . . . . 24 . 19435 RUL N20 N20 N20 N20 . N . . N 0 . . . 1 yes no . . . . -3.951 . -7.149 . 4.363 . . . . 25 . 19435 RUL C82 C82 C82 C82 . C . . N 0 . . . 1 yes no . . . . -3.052 . -7.959 . 3.693 . . . . 26 . 19435 RUL C83 C83 C83 C83 . C . . N 0 . . . 1 yes no . . . . -3.450 . -9.283 . 3.218 . . . . 27 . 19435 RUL C84 C84 C84 C84 . C . . N 0 . . . 1 yes no . . . . -4.732 . -9.673 . 3.502 . . . . 28 . 19435 RUL C85 C85 C85 C85 . C . . N 0 . . . 1 yes no . . . . -5.673 . -8.923 . 4.135 . . . . 29 . 19435 RUL C86 C86 C86 C86 . C . . N 0 . . . 1 yes no . . . . -5.262 . -7.599 . 4.601 . . . . 30 . 19435 RUL N21 N21 N21 N21 . N . . N 0 . . . 1 yes no . . . . -3.484 . -3.385 . 5.675 . . . . 31 . 19435 RUL C87 C87 C87 C87 . C . . N 0 . . . 1 yes no . . . . -4.543 . -2.463 . 5.553 . . . . 32 . 19435 RUL C88 C88 C88 C88 . C . . N 0 . . . 1 yes no . . . . -4.874 . -1.558 . 6.573 . . . . 33 . 19435 RUL C89 C89 C89 C89 . C . . N 0 . . . 1 yes no . . . . -3.907 . -1.346 . 7.570 . . . . 34 . 19435 RUL C90 C90 C90 C90 . C . . N 0 . . . 1 yes no . . . . -2.795 . -2.172 . 7.752 . . . . 35 . 19435 RUL C91 C91 C91 C91 . C . . N 0 . . . 1 yes no . . . . -2.729 . -3.345 . 6.943 . . . . 36 . 19435 RUL N22 N22 N22 N22 . N . . N 0 . . . 1 yes no . . . . -2.675 . -5.650 . 6.679 . . . . 37 . 19435 RUL C92 C92 C92 C92 . C . . N 0 . . . 1 yes no . . . . -2.437 . -6.961 . 7.148 . . . . 38 . 19435 RUL C93 C93 C93 C93 . C . . N 0 . . . 1 yes no . . . . -1.391 . -7.185 . 8.146 . . . . 39 . 19435 RUL C94 C94 C94 C94 . C . . N 0 . . . 1 yes no . . . . -0.716 . -6.096 . 8.549 . . . . 40 . 19435 RUL C95 C95 C95 C95 . C . . N 0 . . . 1 yes no . . . . -1.003 . -4.759 . 8.182 . . . . 41 . 19435 RUL C96 C96 C96 C96 . C . . N 0 . . . 1 yes no . . . . -2.112 . -4.594 . 7.263 . . . . 42 . 19435 RUL N23 N23 N23 N23 . N . . N 0 . . . 1 yes no . . . . 0.603 . -7.078 . -5.574 . . . . 43 . 19435 RUL C97 C97 C97 C97 . C . . N 0 . . . 1 yes no . . . . 1.917 . -7.368 . -5.184 . . . . 44 . 19435 RUL C98 C98 C98 C98 . C . . N 0 . . . 1 yes no . . . . 2.376 . -7.251 . -3.840 . . . . 45 . 19435 RUL C99 C99 C99 C99 . C . . N 0 . . . 1 yes no . . . . 1.481 . -6.901 . -2.829 . . . . 46 . 19435 RUL C100 C100 C100 C100 . C . . N 0 . . . 0 yes no . . . . 0.117 . -6.529 . -3.161 . . . . 47 . 19435 RUL C101 C101 C101 C101 . C . . N 0 . . . 0 yes no . . . . -0.313 . -6.720 . -4.517 . . . . 48 . 19435 RUL C102 C102 C102 C102 . C . . N 0 . . . 0 yes no . . . . -0.900 . -5.968 . -2.226 . . . . 49 . 19435 RUL N24 N24 N24 N24 . N . . N 0 . . . 1 yes no . . . . -1.975 . -6.772 . -6.281 . . . . 50 . 19435 RUL C103 C103 C103 C103 . C . . N 0 . . . 0 yes no . . . . -3.329 . -6.827 . -6.659 . . . . 51 . 19435 RUL C104 C104 C104 C104 . C . . N 0 . . . 0 yes no . . . . -4.401 . -6.600 . -5.742 . . . . 52 . 19435 RUL C105 C105 C105 C105 . C . . N 0 . . . 0 yes no . . . . -4.084 . -6.399 . -4.351 . . . . 53 . 19435 RUL C106 C106 C106 C106 . C . . N 0 . . . 0 yes no . . . . -2.681 . -6.270 . -3.956 . . . . 54 . 19435 RUL C107 C107 C107 C107 . C . . N 0 . . . 0 yes no . . . . -1.715 . -6.566 . -4.886 . . . . 55 . 19435 RUL C108 C108 C108 C108 . C . . N 0 . . . 0 yes no . . . . -2.274 . -5.836 . -2.595 . . . . 56 . 19435 RUL N25 N25 N25 N25 . N . . N 0 . . . 1 yes no . . . . 1.228 . -8.980 . -7.862 . . . . 57 . 19435 RUL C109 C109 C109 C109 . C . . N 0 . . . 0 yes no . . . . 1.590 . -8.973 . -9.126 . . . . 58 . 19435 RUL C110 C110 C110 C110 . C . . N 0 . . . 0 yes no . . . . 2.711 . -9.884 . -9.539 . . . . 59 . 19435 RUL C111 C111 C111 C111 . C . . N 0 . . . 0 yes no . . . . 3.052 . -10.700 . -8.566 . . . . 60 . 19435 RUL C112 C112 C112 C112 . C . . N 0 . . . 0 yes no . . . . 2.712 . -10.870 . -7.352 . . . . 61 . 19435 RUL C113 C113 C113 C113 . C . . N 0 . . . 0 yes no . . . . 1.427 . -9.976 . -7.014 . . . . 62 . 19435 RUL N26 N26 N26 N26 . N . . N 0 . . . 1 yes no . . . . -0.677 . -9.513 . -6.143 . . . . 63 . 19435 RUL C114 C114 C114 C114 . C . . N 0 . . . 0 yes no . . . . -1.721 . -9.764 . -5.439 . . . . 64 . 19435 RUL C115 C115 C115 C115 . C . . N 0 . . . 0 yes no . . . . -1.617 . -10.784 . -4.349 . . . . 65 . 19435 RUL C116 C116 C116 C116 . C . . N 0 . . . 0 yes no . . . . -0.245 . -11.307 . -4.179 . . . . 66 . 19435 RUL C117 C117 C117 C117 . C . . N 0 . . . 0 yes no . . . . 0.721 . -11.063 . -4.968 . . . . 67 . 19435 RUL C118 C118 C118 C118 . C . . N 0 . . . 0 yes no . . . . 0.642 . -10.222 . -6.090 . . . . 68 . 19435 RUL N27 N27 N27 N27 . N . . N 0 . . . 1 yes no . . . . -1.508 . -8.469 . -8.799 . . . . 69 . 19435 RUL C119 C119 C119 C119 . C . . N 0 . . . 0 yes no . . . . -2.155 . -9.703 . -8.796 . . . . 70 . 19435 RUL C120 C120 C120 C120 . C . . N 0 . . . 0 yes no . . . . -3.333 . -9.870 . -9.710 . . . . 71 . 19435 RUL C121 C121 C121 C121 . C . . N 0 . . . 0 yes no . . . . -3.593 . -8.871 . -10.498 . . . . 72 . 19435 RUL C122 C122 C122 C122 . C . . N 0 . . . 0 yes no . . . . -2.902 . -7.632 . -10.579 . . . . 73 . 19435 RUL C123 C123 C123 C123 . C . . N 0 . . . 0 yes no . . . . -1.748 . -7.526 . -9.680 . . . . 74 . 19435 RUL N28 N28 N28 N28 . N . . N 0 . . . 1 yes no . . . . -0.008 . -6.355 . -8.528 . . . . 75 . 19435 RUL C124 C124 C124 C124 . C . . N 0 . . . 0 yes no . . . . 1.333 . -5.856 . -8.789 . . . . 76 . 19435 RUL C125 C125 C125 C125 . C . . N 0 . . . 0 yes no . . . . 1.654 . -5.115 . -9.856 . . . . 77 . 19435 RUL C126 C126 C126 C126 . C . . N 0 . . . 0 yes no . . . . 0.674 . -5.028 . -10.994 . . . . 78 . 19435 RUL C127 C127 C127 C127 . C . . N 0 . . . 0 yes no . . . . -0.599 . -5.629 . -10.830 . . . . 79 . 19435 RUL C128 C128 C128 C128 . C . . N 0 . . . 0 yes no . . . . -0.839 . -6.432 . -9.761 . . . . 80 . 19435 RUL H45 H45 H45 H45 . H . . N 0 . . . 1 no no . . . . -0.434 . -5.252 . 5.342 . . . . 81 . 19435 RUL H46 H46 H46 H46 . H . . N 0 . . . 1 no no . . . . 1.425 . -5.875 . 3.810 . . . . 82 . 19435 RUL H47 H47 H47 H47 . H . . N 0 . . . 1 no no . . . . 0.950 . -6.224 . 1.342 . . . . 83 . 19435 RUL H48 H48 H48 H48 . H . . N 0 . . . 1 no no . . . . -6.476 . -4.557 . 3.603 . . . . 84 . 19435 RUL H49 H49 H49 H49 . H . . N 0 . . . 1 no no . . . . -7.341 . -4.867 . 1.290 . . . . 85 . 19435 RUL H50 H50 H50 H50 . H . . N 0 . . . 1 no no . . . . -5.703 . -5.434 . -0.552 . . . . 86 . 19435 RUL H51 H51 H51 H51 . H . . N 0 . . . 1 no no . . . . -5.209 . -4.327 . 7.491 . . . . 87 . 19435 RUL H52 H52 H52 H52 . H . . N 0 . . . 1 no no . . . . -7.636 . -4.704 . 8.277 . . . . 88 . 19435 RUL H53 H53 H53 H53 . H . . N 0 . . . 1 no no . . . . -9.022 . -6.143 . 6.896 . . . . 89 . 19435 RUL H54 H54 H54 H54 . H . . N 0 . . . 1 no no . . . . -8.114 . -7.574 . 5.079 . . . . 90 . 19435 RUL H55 H55 H55 H55 . H . . N 0 . . . 1 no no . . . . -2.045 . -7.609 . 3.519 . . . . 91 . 19435 RUL H56 H56 H56 H56 . H . . N 0 . . . 1 no no . . . . -2.769 . -9.920 . 2.672 . . . . 92 . 19435 RUL H57 H57 H57 H57 . H . . N 0 . . . 1 no no . . . . -5.022 . -10.667 . 3.195 . . . . 93 . 19435 RUL H58 H58 H58 H58 . H . . N 0 . . . 1 no no . . . . -6.678 . -9.288 . 4.287 . . . . 94 . 19435 RUL H59 H59 H59 H59 . H . . N 0 . . . 1 no no . . . . -5.121 . -2.453 . 4.641 . . . . 95 . 19435 RUL H60 H60 H60 H60 . H . . N 0 . . . 1 no no . . . . -5.826 . -1.049 . 6.591 . . . . 96 . 19435 RUL H61 H61 H61 H61 . H . . N 0 . . . 1 no no . . . . -4.030 . -0.500 . 8.230 . . . . 97 . 19435 RUL H62 H62 H62 H62 . H . . N 0 . . . 1 no no . . . . -2.024 . -1.934 . 8.470 . . . . 98 . 19435 RUL H63 H63 H63 H63 . H . . N 0 . . . 1 no no . . . . -3.021 . -7.789 . 6.774 . . . . 99 . 19435 RUL H64 H64 H64 H64 . H . . N 0 . . . 1 no no . . . . -1.174 . -8.169 . 8.536 . . . . 100 . 19435 RUL H65 H65 H65 H65 . H . . N 0 . . . 1 no no . . . . 0.121 . -6.254 . 9.213 . . . . 101 . 19435 RUL H66 H66 H66 H66 . H . . N 0 . . . 1 no no . . . . -0.436 . -3.921 . 8.560 . . . . 102 . 19435 RUL H67 H67 H67 H67 . H . . N 0 . . . 1 no no . . . . 2.616 . -7.696 . -5.939 . . . . 103 . 19435 RUL H68 H68 H68 H68 . H . . N 0 . . . 1 no no . . . . 3.414 . -7.433 . -3.605 . . . . 104 . 19435 RUL H69 H69 H69 H69 . H . . N 0 . . . 1 no no . . . . 1.803 . -6.907 . -1.798 . . . . 105 . 19435 RUL H70 H70 H70 H70 . H . . N 0 . . . 1 no no . . . . -3.569 . -7.051 . -7.688 . . . . 106 . 19435 RUL H71 H71 H71 H71 . H . . N 0 . . . 1 no no . . . . -5.425 . -6.580 . -6.084 . . . . 107 . 19435 RUL H72 H72 H72 H72 . H . . N 0 . . . 1 no no . . . . -4.869 . -6.344 . -3.612 . . . . 108 . 19435 RUL H73 H73 H73 H73 . H . . N 0 . . . 1 no no . . . . 1.098 . -8.333 . -9.844 . . . . 109 . 19435 RUL H74 H74 H74 H74 . H . . N 0 . . . 1 no no . . . . 3.178 . -9.870 . -10.513 . . . . 110 . 19435 RUL H75 H75 H75 H75 . H . . N 0 . . . 1 no no . . . . 3.812 . -11.403 . -8.875 . . . . 111 . 19435 RUL H76 H76 H76 H76 . H . . N 0 . . . 1 no no . . . . 3.216 . -11.521 . -6.653 . . . . 112 . 19435 RUL H77 H77 H77 H77 . H . . N 0 . . . 1 no no . . . . -2.652 . -9.251 . -5.629 . . . . 113 . 19435 RUL H78 H78 H78 H78 . H . . N 0 . . . 1 no no . . . . -2.456 . -11.104 . -3.750 . . . . 114 . 19435 RUL H79 H79 H79 H79 . H . . N 0 . . . 1 no no . . . . -0.050 . -11.940 . -3.326 . . . . 115 . 19435 RUL H80 H80 H80 H80 . H . . N 0 . . . 1 no no . . . . 1.670 . -11.536 . -4.761 . . . . 116 . 19435 RUL H81 H81 H81 H81 . H . . N 0 . . . 1 no no . . . . -1.821 . -10.509 . -8.160 . . . . 117 . 19435 RUL H82 H82 H82 H82 . H . . N 0 . . . 1 no no . . . . -3.931 . -10.770 . -9.712 . . . . 118 . 19435 RUL H83 H83 H83 H83 . H . . N 0 . . . 1 no no . . . . -4.430 . -8.996 . -11.169 . . . . 119 . 19435 RUL H84 H84 H84 H84 . H . . N 0 . . . 1 no no . . . . -3.201 . -6.836 . -11.245 . . . . 120 . 19435 RUL H85 H85 H85 H85 . H . . N 0 . . . 1 no no . . . . 2.113 . -6.097 . -8.082 . . . . 121 . 19435 RUL H86 H86 H86 H86 . H . . N 0 . . . 1 no no . . . . 2.597 . -4.590 . -9.899 . . . . 122 . 19435 RUL H87 H87 H87 H87 . H . . N 0 . . . 1 no no . . . . 0.934 . -4.521 . -11.912 . . . . 123 . 19435 RUL H88 H88 H88 H88 . H . . N 0 . . . 1 no no . . . . -1.379 . -5.448 . -11.555 . . . . 124 . 19435 RUL 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 C126 C127 yes N 1 . 19435 RUL 2 . SING C126 C125 yes N 2 . 19435 RUL 3 . SING C127 C128 yes N 3 . 19435 RUL 4 . DOUB C122 C121 yes N 4 . 19435 RUL 5 . SING C122 C123 yes N 5 . 19435 RUL 6 . SING C121 C120 yes N 6 . 19435 RUL 7 . DOUB C125 C124 yes N 7 . 19435 RUL 8 . SING C128 C123 no N 8 . 19435 RUL 9 . DOUB C128 N28 yes N 9 . 19435 RUL 10 . DOUB C120 C119 yes N 10 . 19435 RUL 11 . DOUB C123 N27 yes N 11 . 19435 RUL 12 . DOUB C110 C109 yes N 12 . 19435 RUL 13 . SING C110 C111 yes N 13 . 19435 RUL 14 . SING C109 N25 yes N 14 . 19435 RUL 15 . SING N27 C119 yes N 15 . 19435 RUL 16 . SING N27 RU4 no N 16 . 19435 RUL 17 . SING C124 N28 yes N 17 . 19435 RUL 18 . DOUB C111 C112 yes N 18 . 19435 RUL 19 . SING N28 RU4 no N 19 . 19435 RUL 20 . SING N25 RU4 no N 20 . 19435 RUL 21 . DOUB N25 C113 yes N 21 . 19435 RUL 22 . SING C112 C113 yes N 22 . 19435 RUL 23 . SING RU4 N24 no N 23 . 19435 RUL 24 . SING RU4 N26 no N 24 . 19435 RUL 25 . SING RU4 N23 no N 25 . 19435 RUL 26 . SING C113 C118 no N 26 . 19435 RUL 27 . DOUB C103 N24 yes N 27 . 19435 RUL 28 . SING C103 C104 yes N 28 . 19435 RUL 29 . SING N24 C107 yes N 29 . 19435 RUL 30 . DOUB N26 C118 yes N 30 . 19435 RUL 31 . SING N26 C114 yes N 31 . 19435 RUL 32 . SING C118 C117 yes N 32 . 19435 RUL 33 . DOUB C104 C105 yes N 33 . 19435 RUL 34 . DOUB N23 C97 yes N 34 . 19435 RUL 35 . SING N23 C101 yes N 35 . 19435 RUL 36 . DOUB C114 C115 yes N 36 . 19435 RUL 37 . SING C97 C98 yes N 37 . 19435 RUL 38 . DOUB C117 C116 yes N 38 . 19435 RUL 39 . DOUB C107 C101 yes N 39 . 19435 RUL 40 . SING C107 C106 yes N 40 . 19435 RUL 41 . SING C101 C100 yes N 41 . 19435 RUL 42 . SING C105 C106 yes N 42 . 19435 RUL 43 . SING C115 C116 yes N 43 . 19435 RUL 44 . DOUB C106 C108 yes N 44 . 19435 RUL 45 . DOUB C98 C99 yes N 45 . 19435 RUL 46 . SING C100 C99 yes N 46 . 19435 RUL 47 . DOUB C100 C102 yes N 47 . 19435 RUL 48 . SING C108 C102 yes N 48 . 19435 RUL 49 . SING C108 N18 yes N 49 . 19435 RUL 50 . SING C102 N16 yes N 50 . 19435 RUL 51 . DOUB N18 C76 yes N 51 . 19435 RUL 52 . DOUB N16 C70 yes N 52 . 19435 RUL 53 . SING C76 C70 yes N 53 . 19435 RUL 54 . SING C76 C74 yes N 54 . 19435 RUL 55 . SING C70 C68 yes N 55 . 19435 RUL 56 . DOUB C73 C74 yes N 56 . 19435 RUL 57 . SING C73 C72 yes N 57 . 19435 RUL 58 . SING C74 C75 yes N 58 . 19435 RUL 59 . DOUB C72 C71 yes N 59 . 19435 RUL 60 . DOUB C68 C67 yes N 60 . 19435 RUL 61 . SING C68 C69 yes N 61 . 19435 RUL 62 . SING C67 C66 yes N 62 . 19435 RUL 63 . SING C75 C69 yes N 63 . 19435 RUL 64 . DOUB C75 N17 yes N 64 . 19435 RUL 65 . DOUB C69 N15 yes N 65 . 19435 RUL 66 . SING C71 N17 yes N 66 . 19435 RUL 67 . SING N17 RU3 no N 67 . 19435 RUL 68 . DOUB C83 C84 yes N 68 . 19435 RUL 69 . SING C83 C82 yes N 69 . 19435 RUL 70 . DOUB C66 C65 yes N 70 . 19435 RUL 71 . SING C84 C85 yes N 71 . 19435 RUL 72 . DOUB C82 N20 yes N 72 . 19435 RUL 73 . SING N15 C65 yes N 73 . 19435 RUL 74 . SING N15 RU3 no N 74 . 19435 RUL 75 . DOUB C85 C86 yes N 75 . 19435 RUL 76 . SING N20 C86 yes N 76 . 19435 RUL 77 . SING N20 RU3 no N 77 . 19435 RUL 78 . SING C86 C81 no N 78 . 19435 RUL 79 . SING RU3 N21 no N 79 . 19435 RUL 80 . SING RU3 N19 no N 80 . 19435 RUL 81 . SING RU3 N22 no N 81 . 19435 RUL 82 . DOUB C81 C80 yes N 82 . 19435 RUL 83 . SING C81 N19 yes N 83 . 19435 RUL 84 . DOUB C87 N21 yes N 84 . 19435 RUL 85 . SING C87 C88 yes N 85 . 19435 RUL 86 . SING C80 C79 yes N 86 . 19435 RUL 87 . SING N21 C91 yes N 87 . 19435 RUL 88 . DOUB N19 C77 yes N 88 . 19435 RUL 89 . DOUB C88 C89 yes N 89 . 19435 RUL 90 . DOUB C79 C78 yes N 90 . 19435 RUL 91 . DOUB N22 C92 yes N 91 . 19435 RUL 92 . SING N22 C96 yes N 92 . 19435 RUL 93 . SING C77 C78 yes N 93 . 19435 RUL 94 . SING C91 C96 no N 94 . 19435 RUL 95 . DOUB C91 C90 yes N 95 . 19435 RUL 96 . SING C92 C93 yes N 96 . 19435 RUL 97 . DOUB C96 C95 yes N 97 . 19435 RUL 98 . SING C89 C90 yes N 98 . 19435 RUL 99 . DOUB C93 C94 yes N 99 . 19435 RUL 100 . SING C95 C94 yes N 100 . 19435 RUL 101 . SING C65 H45 no N 101 . 19435 RUL 102 . SING C66 H46 no N 102 . 19435 RUL 103 . SING C67 H47 no N 103 . 19435 RUL 104 . SING C71 H48 no N 104 . 19435 RUL 105 . SING C72 H49 no N 105 . 19435 RUL 106 . SING C73 H50 no N 106 . 19435 RUL 107 . SING C77 H51 no N 107 . 19435 RUL 108 . SING C78 H52 no N 108 . 19435 RUL 109 . SING C79 H53 no N 109 . 19435 RUL 110 . SING C80 H54 no N 110 . 19435 RUL 111 . SING C82 H55 no N 111 . 19435 RUL 112 . SING C83 H56 no N 112 . 19435 RUL 113 . SING C84 H57 no N 113 . 19435 RUL 114 . SING C85 H58 no N 114 . 19435 RUL 115 . SING C87 H59 no N 115 . 19435 RUL 116 . SING C88 H60 no N 116 . 19435 RUL 117 . SING C89 H61 no N 117 . 19435 RUL 118 . SING C90 H62 no N 118 . 19435 RUL 119 . SING C92 H63 no N 119 . 19435 RUL 120 . SING C93 H64 no N 120 . 19435 RUL 121 . SING C94 H65 no N 121 . 19435 RUL 122 . SING C95 H66 no N 122 . 19435 RUL 123 . SING C97 H67 no N 123 . 19435 RUL 124 . SING C98 H68 no N 124 . 19435 RUL 125 . SING C99 H69 no N 125 . 19435 RUL 126 . SING C103 H70 no N 126 . 19435 RUL 127 . SING C104 H71 no N 127 . 19435 RUL 128 . SING C105 H72 no N 128 . 19435 RUL 129 . SING C109 H73 no N 129 . 19435 RUL 130 . SING C110 H74 no N 130 . 19435 RUL 131 . SING C111 H75 no N 131 . 19435 RUL 132 . SING C112 H76 no N 132 . 19435 RUL 133 . SING C114 H77 no N 133 . 19435 RUL 134 . SING C115 H78 no N 134 . 19435 RUL 135 . SING C116 H79 no N 135 . 19435 RUL 136 . SING C117 H80 no N 136 . 19435 RUL 137 . SING C119 H81 no N 137 . 19435 RUL 138 . SING C120 H82 no N 138 . 19435 RUL 139 . SING C121 H83 no N 139 . 19435 RUL 140 . SING C122 H84 no N 140 . 19435 RUL 141 . SING C124 H85 no N 141 . 19435 RUL 142 . SING C125 H86 no N 142 . 19435 RUL 143 . SING C126 H87 no N 143 . 19435 RUL 144 . SING C127 H88 no N 144 . 19435 RUL stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19435 _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 'human telomere quadruplex' 'natural abundance' . . 1 $human_telomere_quadruplex . . 300 . . mM . . . . 19435 1 2 LL-(Ru[bipy]2)tppz4+ 'natural abundance' . . 2 $entity_RUL . . 300 . . mM . . . . 19435 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 19435 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 19435 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 19435 1 pH 7 . pH 19435 1 pressure 1 . atm 19435 1 temperature 298 . K 19435 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 19435 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version 2.14 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 19435 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19435 1 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 19435 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19435 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 19435 _NMR_spectrometer.ID 3 _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 19435 _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 . 800 . . . 19435 1 2 spectrometer_2 Bruker Avance . 600 . . . 19435 1 3 spectrometer_3 Bruker Avance . 500 . . . 19435 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 19435 _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 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19435 1 2 '2D 1H-1H TOCSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19435 1 3 '2D 1H-1H COSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19435 1 4 '2D 1H-31P HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 19435 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 19435 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $X-PLOR_NIH _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19435 _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 internal direct 1.0 . . . . . . . . . 19435 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 19435 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.03 _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' . . . 19435 1 2 '2D 1H-1H TOCSY' . . . 19435 1 3 '2D 1H-1H COSY' . . . 19435 1 4 '2D 1H-31P HSQC' . . . 19435 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 DA H1' H 1 6.04 0.03 . 1 . . . A 1 DA H1' . 19435 1 2 . 1 1 1 1 DA H2' H 1 2.19 0.03 . 2 . . . A 1 DA H2' . 19435 1 3 . 1 1 1 1 DA H2'' H 1 2.66 0.03 . 2 . . . A 1 DA H2'' . 19435 1 4 . 1 1 1 1 DA H3' H 1 4.76 0.03 . 1 . . . A 1 DA H3' . 19435 1 5 . 1 1 1 1 DA H4' H 1 4.11 0.03 . 1 . . . A 1 DA H4' . 19435 1 6 . 1 1 1 1 DA H5' H 1 3.52 0.03 . 2 . . . A 1 DA H5' . 19435 1 7 . 1 1 1 1 DA H5'' H 1 3.59 0.03 . 2 . . . A 1 DA H5'' . 19435 1 8 . 1 1 1 1 DA H8 H 1 7.98 0.03 . 1 . . . A 1 DA H8 . 19435 1 9 . 1 1 2 2 DG H1 H 1 11.61 0.03 . 1 . . . A 2 DG H1 . 19435 1 10 . 1 1 2 2 DG H1' H 1 5.48 0.03 . 1 . . . A 2 DG H1' . 19435 1 11 . 1 1 2 2 DG H2' H 1 2.91 0.03 . 2 . . . A 2 DG H2' . 19435 1 12 . 1 1 2 2 DG H2'' H 1 2.49 0.03 . 2 . . . A 2 DG H2'' . 19435 1 13 . 1 1 2 2 DG H3' H 1 4.96 0.03 . 1 . . . A 2 DG H3' . 19435 1 14 . 1 1 2 2 DG H4' H 1 4.19 0.03 . 1 . . . A 2 DG H4' . 19435 1 15 . 1 1 2 2 DG H5' H 1 4.21 0.03 . 2 . . . A 2 DG H5' . 19435 1 16 . 1 1 2 2 DG H5'' H 1 4.15 0.03 . 2 . . . A 2 DG H5'' . 19435 1 17 . 1 1 2 2 DG H8 H 1 7.76 0.03 . 1 . . . A 2 DG H8 . 19435 1 18 . 1 1 3 3 DG H1 H 1 10.68 0.03 . 1 . . . A 3 DG H1 . 19435 1 19 . 1 1 3 3 DG H1' H 1 5.89 0.03 . 1 . . . A 3 DG H1' . 19435 1 20 . 1 1 3 3 DG H2' H 1 2.52 0.03 . 2 . . . A 3 DG H2' . 19435 1 21 . 1 1 3 3 DG H2'' H 1 2.71 0.03 . 2 . . . A 3 DG H2'' . 19435 1 22 . 1 1 3 3 DG H3' H 1 4.98 0.03 . 1 . . . A 3 DG H3' . 19435 1 23 . 1 1 3 3 DG H4' H 1 4.23 0.03 . 1 . . . A 3 DG H4' . 19435 1 24 . 1 1 3 3 DG H5' H 1 4.15 0.03 . 2 . . . A 3 DG H5' . 19435 1 25 . 1 1 3 3 DG H5'' H 1 4.15 0.03 . 2 . . . A 3 DG H5'' . 19435 1 26 . 1 1 3 3 DG H8 H 1 7.52 0.03 . 1 . . . A 3 DG H8 . 19435 1 27 . 1 1 4 4 DG H1 H 1 10.76 0.03 . 1 . . . A 4 DG H1 . 19435 1 28 . 1 1 4 4 DG H1' H 1 5.96 0.03 . 1 . . . A 4 DG H1' . 19435 1 29 . 1 1 4 4 DG H2' H 1 2.93 0.03 . 2 . . . A 4 DG H2' . 19435 1 30 . 1 1 4 4 DG H2'' H 1 2.22 0.03 . 2 . . . A 4 DG H2'' . 19435 1 31 . 1 1 4 4 DG H3' H 1 5.05 0.03 . 1 . . . A 4 DG H3' . 19435 1 32 . 1 1 4 4 DG H4' H 1 4.46 0.03 . 1 . . . A 4 DG H4' . 19435 1 33 . 1 1 4 4 DG H5' H 1 4.23 0.03 . 2 . . . A 4 DG H5' . 19435 1 34 . 1 1 4 4 DG H5'' H 1 4.17 0.03 . 2 . . . A 4 DG H5'' . 19435 1 35 . 1 1 4 4 DG H8 H 1 7.98 0.03 . 1 . . . A 4 DG H8 . 19435 1 36 . 1 1 5 5 DT H1' H 1 6.35 0.03 . 1 . . . A 5 DT H1' . 19435 1 37 . 1 1 5 5 DT H2' H 1 2.55 0.03 . 2 . . . A 5 DT H2' . 19435 1 38 . 1 1 5 5 DT H2'' H 1 2.55 0.03 . 2 . . . A 5 DT H2'' . 19435 1 39 . 1 1 5 5 DT H3' H 1 4.85 0.03 . 1 . . . A 5 DT H3' . 19435 1 40 . 1 1 5 5 DT H4' H 1 4.23 0.03 . 1 . . . A 5 DT H4' . 19435 1 41 . 1 1 5 5 DT H5' H 1 4.14 0.03 . 2 . . . A 5 DT H5' . 19435 1 42 . 1 1 5 5 DT H5'' H 1 4.14 0.03 . 2 . . . A 5 DT H5'' . 19435 1 43 . 1 1 5 5 DT H6 H 1 7.62 0.03 . 1 . . . A 5 DT H6 . 19435 1 44 . 1 1 5 5 DT H71 H 1 1.93 0.03 . 1 . . . A 5 DT H71 . 19435 1 45 . 1 1 5 5 DT H72 H 1 1.93 0.03 . 1 . . . A 5 DT H72 . 19435 1 46 . 1 1 5 5 DT H73 H 1 1.93 0.03 . 1 . . . A 5 DT H73 . 19435 1 47 . 1 1 6 6 DT H1' H 1 4.62 0.03 . 1 . . . A 6 DT H1' . 19435 1 48 . 1 1 6 6 DT H2' H 1 1.13 0.03 . 2 . . . A 6 DT H2' . 19435 1 49 . 1 1 6 6 DT H2'' H 1 1.26 0.03 . 2 . . . A 6 DT H2'' . 19435 1 50 . 1 1 6 6 DT H3' H 1 4.46 0.03 . 1 . . . A 6 DT H3' . 19435 1 51 . 1 1 6 6 DT H5' H 1 4.10 0.03 . 2 . . . A 6 DT H5' . 19435 1 52 . 1 1 6 6 DT H5'' H 1 4.02 0.03 . 2 . . . A 6 DT H5'' . 19435 1 53 . 1 1 6 6 DT H6 H 1 7.16 0.03 . 1 . . . A 6 DT H6 . 19435 1 54 . 1 1 6 6 DT H71 H 1 1.90 0.03 . 1 . . . A 6 DT H71 . 19435 1 55 . 1 1 6 6 DT H72 H 1 1.90 0.03 . 1 . . . A 6 DT H72 . 19435 1 56 . 1 1 6 6 DT H73 H 1 1.90 0.03 . 1 . . . A 6 DT H73 . 19435 1 57 . 1 1 7 7 DA H1' H 1 6.20 0.03 . 1 . . . A 7 DA H1' . 19435 1 58 . 1 1 7 7 DA H2' H 1 2.53 0.03 . 2 . . . A 7 DA H2' . 19435 1 59 . 1 1 7 7 DA H2'' H 1 2.66 0.03 . 2 . . . A 7 DA H2'' . 19435 1 60 . 1 1 7 7 DA H3' H 1 4.59 0.03 . 1 . . . A 7 DA H3' . 19435 1 61 . 1 1 7 7 DA H4' H 1 4.58 0.03 . 1 . . . A 7 DA H4' . 19435 1 62 . 1 1 7 7 DA H5' H 1 3.26 0.03 . 2 . . . A 7 DA H5' . 19435 1 63 . 1 1 7 7 DA H8 H 1 8.11 0.03 . 1 . . . A 7 DA H8 . 19435 1 64 . 1 1 8 8 DG H1 H 1 11.97 0.03 . 2 . . . A 8 DG H1 . 19435 1 65 . 1 1 8 8 DG H1' H 1 5.95 0.03 . 1 . . . A 8 DG H1' . 19435 1 66 . 1 1 8 8 DG H2' H 1 3.08 0.03 . 2 . . . A 8 DG H2' . 19435 1 67 . 1 1 8 8 DG H2'' H 1 2.51 0.03 . 2 . . . A 8 DG H2'' . 19435 1 68 . 1 1 8 8 DG H3' H 1 4.86 0.03 . 1 . . . A 8 DG H3' . 19435 1 69 . 1 1 8 8 DG H4' H 1 4.43 0.03 . 1 . . . A 8 DG H4' . 19435 1 70 . 1 1 8 8 DG H5' H 1 4.18 0.03 . 2 . . . A 8 DG H5' . 19435 1 71 . 1 1 8 8 DG H8 H 1 7.29 0.03 . 1 . . . A 8 DG H8 . 19435 1 72 . 1 1 9 9 DG H1 H 1 11.69 0.03 . 1 . . . A 9 DG H1 . 19435 1 73 . 1 1 9 9 DG H1' H 1 5.59 0.03 . 1 . . . A 9 DG H1' . 19435 1 74 . 1 1 9 9 DG H2' H 1 2.96 0.03 . 2 . . . A 9 DG H2' . 19435 1 75 . 1 1 9 9 DG H2'' H 1 2.63 0.03 . 2 . . . A 9 DG H2'' . 19435 1 76 . 1 1 9 9 DG H3' H 1 5.22 0.03 . 1 . . . A 9 DG H3' . 19435 1 77 . 1 1 9 9 DG H4' H 1 4.44 0.03 . 1 . . . A 9 DG H4' . 19435 1 78 . 1 1 9 9 DG H8 H 1 8.41 0.03 . 1 . . . A 9 DG H8 . 19435 1 79 . 1 1 10 10 DG H1 H 1 11.09 0.03 . 1 . . . A 10 DG H1 . 19435 1 80 . 1 1 10 10 DG H1' H 1 6.32 0.03 . 1 . . . A 10 DG H1' . 19435 1 81 . 1 1 10 10 DG H2' H 1 2.68 0.03 . 2 . . . A 10 DG H2' . 19435 1 82 . 1 1 10 10 DG H2'' H 1 2.68 0.03 . 2 . . . A 10 DG H2'' . 19435 1 83 . 1 1 10 10 DG H3' H 1 5.41 0.03 . 1 . . . A 10 DG H3' . 19435 1 84 . 1 1 10 10 DG H4' H 1 4.29 0.03 . 1 . . . A 10 DG H4' . 19435 1 85 . 1 1 10 10 DG H5' H 1 4.07 0.03 . 2 . . . A 10 DG H5' . 19435 1 86 . 1 1 10 10 DG H5'' H 1 4.39 0.03 . 2 . . . A 10 DG H5'' . 19435 1 87 . 1 1 10 10 DG H8 H 1 7.90 0.03 . 1 . . . A 10 DG H8 . 19435 1 88 . 1 1 11 11 DT H1' H 1 5.65 0.03 . 1 . . . A 11 DT H1' . 19435 1 89 . 1 1 11 11 DT H2' H 1 2.13 0.03 . 2 . . . A 11 DT H2' . 19435 1 90 . 1 1 11 11 DT H2'' H 1 2.24 0.03 . 2 . . . A 11 DT H2'' . 19435 1 91 . 1 1 11 11 DT H3' H 1 4.50 0.03 . 1 . . . A 11 DT H3' . 19435 1 92 . 1 1 11 11 DT H4' H 1 4.22 0.03 . 1 . . . A 11 DT H4' . 19435 1 93 . 1 1 11 11 DT H5' H 1 4.13 0.03 . 2 . . . A 11 DT H5' . 19435 1 94 . 1 1 11 11 DT H5'' H 1 4.06 0.03 . 2 . . . A 11 DT H5'' . 19435 1 95 . 1 1 11 11 DT H6 H 1 7.68 0.03 . 1 . . . A 11 DT H6 . 19435 1 96 . 1 1 11 11 DT H71 H 1 1.91 0.03 . 1 . . . A 11 DT H71 . 19435 1 97 . 1 1 11 11 DT H72 H 1 1.91 0.03 . 1 . . . A 11 DT H72 . 19435 1 98 . 1 1 11 11 DT H73 H 1 1.91 0.03 . 1 . . . A 11 DT H73 . 19435 1 99 . 1 1 12 12 DT H1' H 1 5.56 0.03 . 1 . . . A 12 DT H1' . 19435 1 100 . 1 1 12 12 DT H2' H 1 1.15 0.03 . 2 . . . A 12 DT H2' . 19435 1 101 . 1 1 12 12 DT H2'' H 1 1.33 0.03 . 2 . . . A 12 DT H2'' . 19435 1 102 . 1 1 12 12 DT H3' H 1 3.79 0.03 . 1 . . . A 12 DT H3' . 19435 1 103 . 1 1 12 12 DT H4' H 1 3.64 0.03 . 1 . . . A 12 DT H4' . 19435 1 104 . 1 1 12 12 DT H5' H 1 3.45 0.03 . 2 . . . A 12 DT H5' . 19435 1 105 . 1 1 12 12 DT H5'' H 1 3.46 0.03 . 2 . . . A 12 DT H5'' . 19435 1 106 . 1 1 12 12 DT H6 H 1 7.00 0.03 . 1 . . . A 12 DT H6 . 19435 1 107 . 1 1 12 12 DT H71 H 1 1.51 0.03 . 1 . . . A 12 DT H71 . 19435 1 108 . 1 1 12 12 DT H72 H 1 1.51 0.03 . 1 . . . A 12 DT H72 . 19435 1 109 . 1 1 12 12 DT H73 H 1 1.51 0.03 . 1 . . . A 12 DT H73 . 19435 1 110 . 1 1 13 13 DA H1' H 1 5.88 0.03 . 1 . . . A 13 DA H1' . 19435 1 111 . 1 1 13 13 DA H2' H 1 2.66 0.03 . 2 . . . A 13 DA H2' . 19435 1 112 . 1 1 13 13 DA H2'' H 1 2.60 0.03 . 2 . . . A 13 DA H2'' . 19435 1 113 . 1 1 13 13 DA H3' H 1 4.74 0.03 . 1 . . . A 13 DA H3' . 19435 1 114 . 1 1 13 13 DA H5' H 1 3.75 0.03 . 2 . . . A 13 DA H5' . 19435 1 115 . 1 1 13 13 DA H5'' H 1 3.57 0.03 . 2 . . . A 13 DA H5'' . 19435 1 116 . 1 1 13 13 DA H8 H 1 7.92 0.03 . 1 . . . A 13 DA H8 . 19435 1 117 . 1 1 14 14 DG H1 H 1 10.85 0.03 . 1 . . . A 14 DG H1 . 19435 1 118 . 1 1 14 14 DG H1' H 1 6.38 0.03 . 1 . . . A 14 DG H1' . 19435 1 119 . 1 1 14 14 DG H2' H 1 2.74 0.03 . 2 . . . A 14 DG H2' . 19435 1 120 . 1 1 14 14 DG H2'' H 1 2.88 0.03 . 2 . . . A 14 DG H2'' . 19435 1 121 . 1 1 14 14 DG H3' H 1 5.04 0.03 . 1 . . . A 14 DG H3' . 19435 1 122 . 1 1 14 14 DG H4' H 1 4.54 0.03 . 1 . . . A 14 DG H4' . 19435 1 123 . 1 1 14 14 DG H5' H 1 4.01 0.03 . 2 . . . A 14 DG H5' . 19435 1 124 . 1 1 14 14 DG H5'' H 1 4.13 0.03 . 2 . . . A 14 DG H5'' . 19435 1 125 . 1 1 14 14 DG H8 H 1 8.02 0.03 . 1 . . . A 14 DG H8 . 19435 1 126 . 1 1 15 15 DG H1 H 1 11.17 0.03 . 1 . . . A 15 DG H1 . 19435 1 127 . 1 1 15 15 DG H1' H 1 5.98 0.03 . 1 . . . A 15 DG H1' . 19435 1 128 . 1 1 15 15 DG H2' H 1 3.41 0.03 . 2 . . . A 15 DG H2' . 19435 1 129 . 1 1 15 15 DG H2'' H 1 2.77 0.03 . 2 . . . A 15 DG H2'' . 19435 1 130 . 1 1 15 15 DG H3' H 1 5.17 0.03 . 1 . . . A 15 DG H3' . 19435 1 131 . 1 1 15 15 DG H4' H 1 4.50 0.03 . 1 . . . A 15 DG H4' . 19435 1 132 . 1 1 15 15 DG H5' H 1 4.47 0.03 . 2 . . . A 15 DG H5' . 19435 1 133 . 1 1 15 15 DG H5'' H 1 4.03 0.03 . 2 . . . A 15 DG H5'' . 19435 1 134 . 1 1 15 15 DG H8 H 1 7.24 0.03 . 1 . . . A 15 DG H8 . 19435 1 135 . 1 1 16 16 DG H1 H 1 11.39 0.03 . 1 . . . A 16 DG H1 . 19435 1 136 . 1 1 16 16 DG H1' H 1 5.95 0.03 . 1 . . . A 16 DG H1' . 19435 1 137 . 1 1 16 16 DG H2' H 1 2.68 0.03 . 2 . . . A 16 DG H2' . 19435 1 138 . 1 1 16 16 DG H2'' H 1 2.68 0.03 . 2 . . . A 16 DG H2'' . 19435 1 139 . 1 1 16 16 DG H3' H 1 5.25 0.03 . 1 . . . A 16 DG H3' . 19435 1 140 . 1 1 16 16 DG H4' H 1 4.26 0.03 . 1 . . . A 16 DG H4' . 19435 1 141 . 1 1 16 16 DG H5' H 1 4.38 0.03 . 2 . . . A 16 DG H5' . 19435 1 142 . 1 1 16 16 DG H8 H 1 7.47 0.03 . 1 . . . A 16 DG H8 . 19435 1 143 . 1 1 17 17 DT H1' H 1 6.48 0.03 . 1 . . . A 17 DT H1' . 19435 1 144 . 1 1 17 17 DT H2' H 1 2.48 0.03 . 2 . . . A 17 DT H2' . 19435 1 145 . 1 1 17 17 DT H2'' H 1 2.60 0.03 . 2 . . . A 17 DT H2'' . 19435 1 146 . 1 1 17 17 DT H3' H 1 5.06 0.03 . 1 . . . A 17 DT H3' . 19435 1 147 . 1 1 17 17 DT H4' H 1 4.57 0.03 . 1 . . . A 17 DT H4' . 19435 1 148 . 1 1 17 17 DT H5' H 1 4.27 0.03 . 2 . . . A 17 DT H5' . 19435 1 149 . 1 1 17 17 DT H5'' H 1 4.48 0.03 . 2 . . . A 17 DT H5'' . 19435 1 150 . 1 1 17 17 DT H6 H 1 7.99 0.03 . 1 . . . A 17 DT H6 . 19435 1 151 . 1 1 17 17 DT H71 H 1 2.06 0.03 . 1 . . . A 17 DT H71 . 19435 1 152 . 1 1 17 17 DT H72 H 1 2.06 0.03 . 1 . . . A 17 DT H72 . 19435 1 153 . 1 1 17 17 DT H73 H 1 2.06 0.03 . 1 . . . A 17 DT H73 . 19435 1 154 . 1 1 18 18 DT H1' H 1 5.76 0.03 . 1 . . . A 18 DT H1' . 19435 1 155 . 1 1 18 18 DT H2' H 1 1.29 0.03 . 2 . . . A 18 DT H2' . 19435 1 156 . 1 1 18 18 DT H2'' H 1 2.00 0.03 . 2 . . . A 18 DT H2'' . 19435 1 157 . 1 1 18 18 DT H3' H 1 4.87 0.03 . 1 . . . A 18 DT H3' . 19435 1 158 . 1 1 18 18 DT H4' H 1 4.28 0.03 . 1 . . . A 18 DT H4' . 19435 1 159 . 1 1 18 18 DT H5' H 1 4.06 0.03 . 2 . . . A 18 DT H5' . 19435 1 160 . 1 1 18 18 DT H5'' H 1 4.09 0.03 . 2 . . . A 18 DT H5'' . 19435 1 161 . 1 1 18 18 DT H6 H 1 7.59 0.03 . 1 . . . A 18 DT H6 . 19435 1 162 . 1 1 18 18 DT H71 H 1 1.85 0.03 . 1 . . . A 18 DT H71 . 19435 1 163 . 1 1 18 18 DT H72 H 1 1.85 0.03 . 1 . . . A 18 DT H72 . 19435 1 164 . 1 1 18 18 DT H73 H 1 1.85 0.03 . 1 . . . A 18 DT H73 . 19435 1 165 . 1 1 19 19 DA H1' H 1 6.34 0.03 . 1 . . . A 19 DA H1' . 19435 1 166 . 1 1 19 19 DA H2' H 1 3.00 0.03 . 2 . . . A 19 DA H2' . 19435 1 167 . 1 1 19 19 DA H2'' H 1 2.86 0.03 . 2 . . . A 19 DA H2'' . 19435 1 168 . 1 1 19 19 DA H3' H 1 5.13 0.03 . 1 . . . A 19 DA H3' . 19435 1 169 . 1 1 19 19 DA H4' H 1 4.46 0.03 . 1 . . . A 19 DA H4' . 19435 1 170 . 1 1 19 19 DA H5' H 1 3.82 0.03 . 2 . . . A 19 DA H5' . 19435 1 171 . 1 1 19 19 DA H5'' H 1 4.06 0.03 . 2 . . . A 19 DA H5'' . 19435 1 172 . 1 1 19 19 DA H8 H 1 8.46 0.03 . 1 . . . A 19 DA H8 . 19435 1 173 . 1 1 20 20 DG H1 H 1 11.28 0.03 . 1 . . . A 20 DG H1 . 19435 1 174 . 1 1 20 20 DG H1' H 1 6.09 0.03 . 1 . . . A 20 DG H1' . 19435 1 175 . 1 1 20 20 DG H2' H 1 3.49 0.03 . 2 . . . A 20 DG H2' . 19435 1 176 . 1 1 20 20 DG H2'' H 1 2.93 0.03 . 2 . . . A 20 DG H2'' . 19435 1 177 . 1 1 20 20 DG H3' H 1 5.06 0.03 . 1 . . . A 20 DG H3' . 19435 1 178 . 1 1 20 20 DG H4' H 1 4.48 0.03 . 1 . . . A 20 DG H4' . 19435 1 179 . 1 1 20 20 DG H5' H 1 4.33 0.03 . 2 . . . A 20 DG H5' . 19435 1 180 . 1 1 20 20 DG H8 H 1 7.38 0.03 . 1 . . . A 20 DG H8 . 19435 1 181 . 1 1 21 21 DG H1 H 1 11.30 0.03 . 1 . . . A 21 DG H1 . 19435 1 182 . 1 1 21 21 DG H1' H 1 6.22 0.03 . 1 . . . A 21 DG H1' . 19435 1 183 . 1 1 21 21 DG H2' H 1 2.57 0.03 . 2 . . . A 21 DG H2' . 19435 1 184 . 1 1 21 21 DG H2'' H 1 2.73 0.03 . 2 . . . A 21 DG H2'' . 19435 1 185 . 1 1 21 21 DG H3' H 1 5.06 0.03 . 1 . . . A 21 DG H3' . 19435 1 186 . 1 1 21 21 DG H4' H 1 4.47 0.03 . 1 . . . A 21 DG H4' . 19435 1 187 . 1 1 21 21 DG H8 H 1 7.47 0.03 . 1 . . . A 21 DG H8 . 19435 1 188 . 1 1 22 22 DG H1 H 1 11.00 0.03 . 1 . . . A 22 DG H1 . 19435 1 189 . 1 1 22 22 DG H1' H 1 6.34 0.03 . 1 . . . A 22 DG H1' . 19435 1 190 . 1 1 22 22 DG H2' H 1 3.32 0.03 . 2 . . . A 22 DG H2' . 19435 1 191 . 1 1 22 22 DG H2'' H 1 2.41 0.03 . 2 . . . A 22 DG H2'' . 19435 1 192 . 1 1 22 22 DG H3' H 1 4.75 0.03 . 1 . . . A 22 DG H3' . 19435 1 193 . 1 1 22 22 DG H4' H 1 4.35 0.03 . 1 . . . A 22 DG H4' . 19435 1 194 . 1 1 22 22 DG H5' H 1 4.39 0.03 . 2 . . . A 22 DG H5' . 19435 1 195 . 1 1 22 22 DG H5'' H 1 4.10 0.03 . 2 . . . A 22 DG H5'' . 19435 1 196 . 1 1 22 22 DG H8 H 1 7.92 0.03 . 1 . . . A 22 DG H8 . 19435 1 stop_ save_